ZINC00538264 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 9.6205 -5.9274 2.7338 C 0 0 0 0 0 0 8.2845 -5.6107 2.0739 C 0 0 0 0 0 0 7.9703 -4.2804 1.7706 C 0 0 0 0 0 0 6.7355 -4.0157 1.1916 C 0 0 0 0 0 0 5.8700 -5.0107 0.9493 N 0 0 0 0 0 0 6.2029 -6.2618 1.2490 C 0 0 0 0 0 0 7.3901 -6.6037 1.7856 N 0 3 0 0 0 0 7.7176 -8.0323 2.0777 C 0 0 0 0 0 0 5.2632 -7.2308 0.9965 N 0 0 0 0 0 0 6.4071 -2.7382 0.8833 N 0 0 0 0 0 0 5.3847 -2.0436 0.3293 C 0 0 0 0 0 0 5.5428 -0.6639 0.0982 C 0 0 0 0 0 0 4.5007 0.0968 -0.4681 C 0 0 0 0 0 0 3.2624 -0.4965 -0.8267 C 0 0 0 0 0 0 2.1846 0.2321 -1.4010 C 0 0 0 0 0 0 2.2838 1.6247 -1.6520 C 0 0 0 0 0 0 1.2169 2.3390 -2.2189 C 0 0 0 0 0 0 0.0273 1.6763 -2.5476 C 0 0 0 0 0 0 -0.0955 0.2989 -2.3092 C 0 0 0 0 0 0 0.9718 -0.4468 -1.7351 C 0 0 0 0 0 0 0.8539 -1.7933 -1.5029 N 0 3 0 0 0 0 1.8789 -2.5206 -0.9515 C 0 0 0 0 0 0 3.0966 -1.8828 -0.6005 C 0 0 0 0 0 0 4.1553 -2.6316 -0.0227 C 0 0 0 0 0 0 1.7623 -3.9760 -0.7166 C 0 0 0 0 0 0 2.2353 -4.8890 -1.6863 C 0 0 0 0 0 0 2.4018 -6.2490 -1.3670 C 0 0 0 0 0 0 2.0918 -6.7089 -0.0742 C 0 0 0 0 0 0 1.5404 -5.8261 0.8726 C 0 0 0 0 0 0 1.3729 -4.4666 0.5505 C 0 0 0 0 0 0 2.3772 -7.9683 0.2721 N 0 0 0 0 0 0 -0.4259 -2.4692 -1.8653 C 0 0 0 0 0 0 -0.9880 2.3566 -3.0877 N 0 0 0 0 0 0 9.4854 -6.5500 3.6192 H 0 0 0 0 0 0 10.2831 -6.4451 2.0390 H 0 0 0 0 0 0 10.1323 -5.0205 3.0570 H 0 0 0 0 0 0 8.6816 -3.4957 1.9903 H 0 0 0 0 0 0 7.3120 -8.2928 3.0572 H 0 0 0 0 0 0 7.3074 -8.6870 1.3075 H 0 0 0 0 0 0 8.7939 -8.2013 2.0698 H 0 0 0 0 0 0 5.4293 -8.1683 1.3211 H 0 0 0 0 0 0 4.3189 -6.9981 0.7090 H 0 0 0 0 0 0 7.1659 -2.1138 1.1091 H 0 0 0 0 0 0 6.4659 -0.1600 0.3515 H 0 0 0 0 0 0 4.7010 1.1469 -0.6116 H 0 0 0 0 0 0 3.1680 2.1983 -1.4242 H 0 0 0 0 0 0 1.3241 3.4009 -2.3978 H 0 0 0 0 0 0 -1.0364 -0.1532 -2.5852 H 0 0 0 0 0 0 4.0243 -3.6824 0.1601 H 0 0 0 0 0 0 2.5577 -4.5456 -2.6601 H 0 0 0 0 0 0 2.8152 -6.9188 -2.1097 H 0 0 0 0 0 0 1.2859 -6.1681 1.8672 H 0 0 0 0 0 0 1.0226 -3.7936 1.3215 H 0 0 0 0 0 0 1.8168 -8.3389 1.0343 H 0 0 0 0 0 0 2.3727 -8.6338 -0.4957 H 0 0 0 0 0 0 -0.5861 -2.3526 -2.9378 H 0 0 0 0 0 0 -0.4313 -3.5317 -1.6372 H 0 0 0 0 0 0 -1.2347 -2.0018 -1.3022 H 0 0 0 0 0 0 -1.8745 1.9449 -3.3478 H 0 0 0 0 0 0 -0.9191 3.3523 -3.2670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 24 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M CHG 2 7 1 21 1 M END > ZINC00538264 > -27.7967 > 7.30289e-05 > 1 > ZINC00538264-0 $$$$ ZINC00538490 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.0439 2.0590 -1.9642 C 0 0 0 0 0 0 -1.2898 2.0140 -0.6149 C 0 0 0 0 0 0 -0.7341 3.3604 -0.4216 N 0 0 0 0 0 0 0.3818 3.4509 0.2234 C 0 0 0 0 0 0 1.1722 2.3897 0.6624 N 0 0 0 0 0 0 0.8533 1.2102 0.2437 C 0 0 0 0 0 0 -0.2449 0.9486 -0.5916 N 0 0 0 0 0 0 -0.4931 -0.2322 -1.2095 C 0 0 0 0 0 0 0.0227 -0.4659 -2.5007 C 0 0 0 0 0 0 -0.2306 -1.6825 -3.1623 C 0 0 0 0 0 0 -1.0053 -2.6909 -2.5369 C 0 0 0 0 0 0 -1.5130 -2.4547 -1.2401 C 0 0 0 0 0 0 -1.2576 -1.2374 -0.5814 C 0 0 0 0 0 0 -2.4525 -3.6645 -0.4403 Cl 0 0 0 0 0 0 -1.2992 -3.9055 -3.1171 O 0 0 0 0 0 0 -0.7643 -4.2051 -4.3993 C 0 0 0 0 0 0 -1.1607 -5.5981 -4.8517 C 0 0 0 0 0 0 -1.2723 -5.8958 -6.2254 C 0 0 0 0 0 0 -1.6235 -7.1951 -6.6401 C 0 0 0 0 0 0 -1.8731 -8.1979 -5.6826 C 0 0 0 0 0 0 -1.7826 -7.9085 -4.3038 C 0 0 0 0 0 0 -1.3941 -6.6115 -3.8986 C 0 0 0 0 0 0 -2.0269 -8.9992 -3.2952 C 0 0 0 0 0 0 -1.4783 -10.0894 -3.4579 O 0 0 0 0 0 0 -2.8557 -8.7529 -2.2495 N 0 0 0 0 0 0 -3.0127 -9.7502 -1.1882 C 0 0 0 0 0 0 -3.7317 -7.5820 -2.1263 C 0 0 0 0 0 0 1.6266 0.1317 0.6099 N 0 0 0 0 0 0 0.8517 4.7042 0.4877 N 0 0 0 0 0 0 -2.3178 1.7846 0.5176 C 0 0 0 0 0 0 -2.5975 1.1403 -2.1596 H 0 0 0 0 0 0 -2.7675 2.8747 -1.9851 H 0 0 0 0 0 0 -1.3551 2.2168 -2.7948 H 0 0 0 0 0 0 0.6160 0.2972 -2.9848 H 0 0 0 0 0 0 0.1819 -1.8153 -4.1502 H 0 0 0 0 0 0 -1.6428 -1.0834 0.4152 H 0 0 0 0 0 0 -1.1260 -3.4797 -5.1299 H 0 0 0 0 0 0 0.3253 -4.1536 -4.3771 H 0 0 0 0 0 0 -1.0835 -5.1313 -6.9649 H 0 0 0 0 0 0 -1.6991 -7.4251 -7.6931 H 0 0 0 0 0 0 -2.1345 -9.1966 -6.0046 H 0 0 0 0 0 0 -1.2774 -6.3887 -2.8475 H 0 0 0 0 0 0 -2.0490 -10.1740 -0.8996 H 0 0 0 0 0 0 -3.4566 -9.3244 -0.2879 H 0 0 0 0 0 0 -3.6492 -10.5669 -1.5305 H 0 0 0 0 0 0 -4.0537 -7.2034 -3.0975 H 0 0 0 0 0 0 -4.6405 -7.8223 -1.5738 H 0 0 0 0 0 0 -3.2237 -6.7769 -1.5942 H 0 0 0 0 0 0 1.4587 -0.8141 0.3069 H 0 0 0 0 0 0 2.4374 0.2344 1.1998 H 0 0 0 0 0 0 0.3708 5.5389 0.2032 H 0 0 0 0 0 0 1.7197 4.8460 0.9743 H 0 0 0 0 0 0 -1.8331 1.7226 1.4929 H 0 0 0 0 0 0 -3.0413 2.5992 0.5661 H 0 0 0 0 0 0 -2.8845 0.8660 0.3722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00538490 > -25.6622 > 8.1927e-05 > 1 > ZINC00538490-1 $$$$ ZINC00576547 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -8.3366 2.5686 0.5035 C 0 0 0 0 0 0 -7.4121 2.4929 1.5625 C 0 0 0 0 0 0 -6.0437 2.7250 1.3224 C 0 0 0 0 0 0 -5.5887 3.0356 0.0216 C 0 0 0 0 0 0 -6.5230 3.1074 -1.0361 C 0 0 0 0 0 0 -7.8914 2.8760 -0.7961 C 0 0 0 0 0 0 -4.1039 3.2775 -0.2301 C 0 0 1 0 0 0 -3.6099 3.1921 0.7384 H 0 0 0 0 0 0 -3.4911 2.1776 -1.1225 C 0 0 0 0 0 0 -2.0849 2.4123 -1.4288 N 0 0 0 0 0 0 -1.0605 2.2648 -0.5728 C 0 0 0 0 0 0 0.2465 2.6929 -0.9089 C 0 0 0 0 0 0 1.2347 2.4955 0.0912 C 0 0 0 0 0 0 1.0341 1.9314 1.3134 N 0 0 0 0 0 0 -0.2398 1.5710 1.4891 C 0 0 0 0 0 0 -1.2668 1.7102 0.6454 N 0 0 0 0 0 0 2.4050 3.0009 -0.4334 N 0 0 0 0 0 0 2.0744 3.4034 -1.7126 C 0 0 0 0 0 0 0.8115 3.2854 -2.0309 N 0 0 0 0 0 0 3.7570 2.9901 0.2098 C 0 0 2 0 0 0 4.0680 1.9455 0.1573 H 0 0 0 0 0 0 3.7393 3.5734 1.6422 C 0 0 2 0 0 0 2.7322 3.8793 1.9263 H 0 0 0 0 0 0 4.6781 4.7794 1.5460 C 0 0 2 0 0 0 4.3113 5.6179 2.1403 H 0 0 0 0 0 0 4.7133 5.1126 0.0501 C 0 0 1 0 0 0 5.6689 5.5575 -0.2318 H 0 0 0 0 0 0 4.5801 3.8255 -0.5511 O 0 0 0 0 0 0 3.5730 6.0664 -0.3732 C 0 0 0 0 0 0 3.7428 6.4431 -1.7253 O 0 0 0 0 0 0 5.9900 4.4465 2.0138 O 0 0 0 0 0 0 4.3037 2.7125 2.6076 O 0 0 0 0 0 0 -3.8277 4.6700 -0.7225 C 0 0 0 0 0 0 -3.2646 5.7721 -0.1397 C 0 0 0 0 0 0 -3.2739 6.7995 -1.1236 C 0 0 0 0 0 0 -3.8422 6.2491 -2.2368 C 0 0 0 0 0 0 -4.1827 4.9517 -2.0104 O 0 0 0 0 0 0 -9.3862 2.3910 0.6877 H 0 0 0 0 0 0 -7.7523 2.2559 2.5601 H 0 0 0 0 0 0 -5.3448 2.6611 2.1440 H 0 0 0 0 0 0 -6.1923 3.3445 -2.0369 H 0 0 0 0 0 0 -8.5990 2.9355 -1.6102 H 0 0 0 0 0 0 -4.0293 2.1323 -2.0692 H 0 0 0 0 0 0 -3.6087 1.2010 -0.6508 H 0 0 0 0 0 0 -1.9182 2.9068 -2.2945 H 0 0 0 0 0 0 -0.4698 1.1076 2.4392 H 0 0 0 0 0 0 2.8066 3.8125 -2.3997 H 0 0 0 0 0 0 2.5835 5.6397 -0.2132 H 0 0 0 0 0 0 3.6141 6.9757 0.2279 H 0 0 0 0 0 0 3.0161 6.9889 -1.9899 H 0 0 0 0 0 0 6.5895 5.1338 1.7574 H 0 0 0 0 0 0 5.2106 3.0205 2.6437 H 0 0 0 0 0 0 -2.8942 5.8269 0.8734 H 0 0 0 0 0 0 -2.9144 7.8137 -1.0285 H 0 0 0 0 0 0 -4.0709 6.6198 -3.2257 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 36 2 0 0 0 35 54 1 0 0 0 36 37 1 0 0 0 36 55 1 0 0 0 M END > ZINC00576547 > 7_S_33_9_4_8 > 20_S_28_17_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 38.914 > 8.60037e-05 > 1 > 7_S_33_9_4_8 > 20_S_28_17_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 7_S_33_9_4_8 > 20_S_28_17_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > ZINC00576547-2 $$$$ ZINC00587714 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.2836 1.2488 0.8651 C 0 0 0 0 0 0 0.6515 0.3532 1.6941 C 0 0 0 0 0 0 3.0750 -0.0176 2.0942 C 0 0 0 0 0 0 3.4796 1.2586 2.8501 C 0 0 0 0 0 0 2.0444 -0.7253 -0.0490 C 0 0 0 0 0 0 3.1577 -0.3494 -1.0055 C 0 0 0 0 0 0 3.0032 0.7698 -1.8519 C 0 0 0 0 0 0 4.0574 1.1685 -2.6942 C 0 0 0 0 0 0 5.2695 0.4512 -2.6978 C 0 0 0 0 0 0 6.3387 0.8748 -3.5104 C 0 0 0 0 0 0 7.5646 0.1787 -3.4912 C 0 0 0 0 0 0 7.7059 -0.9693 -2.6849 C 0 0 0 0 0 0 6.6351 -1.4042 -1.8794 C 0 0 0 0 0 0 5.4198 -0.6885 -1.8713 C 0 0 0 0 0 0 4.3600 -1.0900 -1.0333 C 0 0 0 0 0 0 8.7388 0.7016 -4.2977 C 0 0 0 0 0 0 9.1703 2.0354 -3.8580 N 0 0 2 0 0 0 9.8316 1.9978 -2.6255 N 0 0 0 0 0 0 9.2259 2.4109 -1.5016 C 0 0 0 0 0 0 8.0821 2.8690 -1.4836 O 0 0 0 0 0 0 10.0533 2.3434 -0.2488 C 0 0 0 0 0 0 11.0416 1.3467 -0.0689 C 0 0 0 0 0 0 11.8000 1.2981 1.1189 C 0 0 0 0 0 0 11.5643 2.2282 2.1594 C 0 0 0 0 0 0 10.5740 3.2178 1.9781 C 0 0 0 0 0 0 9.8211 3.2708 0.7892 C 0 0 0 0 0 0 12.3705 2.2123 3.4303 C 0 0 0 0 0 0 12.5295 3.2426 4.0829 O 0 0 0 0 0 0 12.8169 1.0063 3.8178 N 0 0 0 0 0 0 13.2062 0.8923 5.1800 O 0 0 0 0 0 0 0.1216 2.2550 0.7476 H 0 0 0 0 0 0 -0.4810 0.8477 -0.1293 H 0 0 0 0 0 0 -1.2504 1.3510 1.3610 H 0 0 0 0 0 0 0.2122 -0.6367 1.8330 H 0 0 0 0 0 0 0.7207 0.7883 2.6918 H 0 0 0 0 0 0 2.7619 -0.7964 2.7923 H 0 0 0 0 0 0 3.9733 -0.3975 1.6061 H 0 0 0 0 0 0 2.6649 1.6790 3.4399 H 0 0 0 0 0 0 4.2948 1.0470 3.5442 H 0 0 0 0 0 0 3.8369 2.0327 2.1689 H 0 0 0 0 0 0 2.1644 -1.7493 0.3103 H 0 0 0 0 0 0 1.1113 -0.7094 -0.6136 H 0 0 0 0 0 0 2.0850 1.3403 -1.8653 H 0 0 0 0 0 0 3.9408 2.0342 -3.3318 H 0 0 0 0 0 0 6.2355 1.7577 -4.1248 H 0 0 0 0 0 0 8.6416 -1.5093 -2.6673 H 0 0 0 0 0 0 6.7630 -2.2789 -1.2586 H 0 0 0 0 0 0 4.4877 -1.9581 -0.4021 H 0 0 0 0 0 0 9.5802 0.0077 -4.2669 H 0 0 0 0 0 0 8.4276 0.7679 -5.3413 H 0 0 0 0 0 0 8.3502 2.6310 -3.7354 H 0 0 0 0 0 0 10.7996 1.7165 -2.6013 H 0 0 0 0 0 0 11.2306 0.6112 -0.8374 H 0 0 0 0 0 0 12.5694 0.5457 1.2149 H 0 0 0 0 0 0 10.3945 3.9472 2.7569 H 0 0 0 0 0 0 9.0661 4.0361 0.6702 H 0 0 0 0 0 0 12.4694 0.1328 3.4537 H 0 0 0 0 0 0 13.7144 0.0968 5.2197 H 0 0 0 0 0 0 2.0056 0.2331 1.0878 N 0 3 0 0 0 0 2.2287 1.1290 0.6751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 59 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 59 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 59 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00587714 > 66.0565 > 0.000125628 > 1 > 17_R_18_16_51 > 17_R_18_16_51 > ZINC00587714-3 $$$$ ZINC00588177 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7186 0.1074 -0.6360 C 0 0 0 0 0 0 2.5015 1.4866 -0.4851 C 0 0 0 0 0 0 1.1977 1.9382 -0.2095 C 0 0 0 0 0 0 0.1674 0.9840 -0.1026 C 0 0 0 0 0 0 0.3724 -0.3390 -0.2451 N 0 0 0 0 0 0 1.6228 -0.7629 -0.5074 C 0 0 0 0 0 0 0.9026 3.4176 -0.0369 C 0 0 0 0 0 0 1.0252 3.8707 1.4278 C 0 0 0 0 0 0 0.8118 5.3826 1.6193 C 0 0 2 0 0 0 1.4982 5.9334 0.9739 H 0 0 0 0 0 0 1.0158 5.8208 3.0762 C 0 0 0 0 0 0 1.0620 7.2413 3.0934 O 0 0 0 0 0 0 1.2385 7.8737 4.3041 C 0 0 0 0 0 0 1.3692 7.2056 5.5454 C 0 0 0 0 0 0 1.5458 7.9398 6.7345 C 0 0 0 0 0 0 1.5983 9.3510 6.7202 C 0 0 0 0 0 0 1.4680 10.0100 5.4783 C 0 0 0 0 0 0 1.2900 9.2801 4.2876 C 0 0 0 0 0 0 1.7845 10.1154 7.9680 C 0 0 0 0 0 0 1.1074 9.7438 9.1525 C 0 0 0 0 0 0 1.2847 10.4738 10.3447 C 0 0 0 0 0 0 2.1430 11.5896 10.3638 C 0 0 0 0 0 0 2.8322 11.9721 9.1942 C 0 0 0 0 0 0 2.6465 11.2358 8.0074 C 0 0 0 0 0 0 3.6784 13.0320 9.1921 F 0 0 0 0 0 0 2.3532 12.4945 11.8996 S 0 0 0 0 0 0 1.8769 13.8690 11.7007 O 0 0 0 0 0 0 1.8562 11.6814 13.0181 O 0 0 0 0 0 0 4.0405 12.5996 12.0887 N 0 0 0 0 0 0 -0.5200 5.6982 1.2723 O 0 0 0 0 0 0 3.7037 -0.2803 -0.8477 H 0 0 0 0 0 0 3.3221 2.1830 -0.5778 H 0 0 0 0 0 0 -0.8473 1.2894 0.1076 H 0 0 0 0 0 0 1.7547 -1.8292 -0.6177 H 0 0 0 0 0 0 1.5821 3.9935 -0.6662 H 0 0 0 0 0 0 -0.1026 3.6251 -0.4079 H 0 0 0 0 0 0 0.3162 3.3167 2.0450 H 0 0 0 0 0 0 2.0183 3.6067 1.7933 H 0 0 0 0 0 0 0.2157 5.4361 3.7117 H 0 0 0 0 0 0 1.9634 5.4275 3.4483 H 0 0 0 0 0 0 1.3387 6.1292 5.6161 H 0 0 0 0 0 0 1.6511 7.4054 7.6673 H 0 0 0 0 0 0 1.4934 11.0888 5.4310 H 0 0 0 0 0 0 1.1896 9.8057 3.3492 H 0 0 0 0 0 0 0.4361 8.8966 9.1497 H 0 0 0 0 0 0 0.7632 10.1863 11.2464 H 0 0 0 0 0 0 3.1862 11.5353 7.1211 H 0 0 0 0 0 0 4.4004 13.2362 11.3787 H 0 0 0 0 0 0 4.2330 12.9597 13.0205 H 0 0 0 0 0 0 -0.6659 6.6034 1.5145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00588177 > 9_R_30_11_8_10 > -26.7152 > 5.36626e-05 > 1 > 9_R_30_11_8_10 > 9_R_30_11_8_10 > ZINC00588177-4 $$$$ ZINC00588180 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4515 -0.1035 -0.4075 C 0 0 0 0 0 0 2.4071 1.2954 -0.2940 C 0 0 0 0 0 0 1.1528 1.9245 -0.1901 C 0 0 0 0 0 0 -0.0031 1.1200 -0.2098 C 0 0 0 0 0 0 0.0360 -0.2215 -0.3167 N 0 0 0 0 0 0 1.2400 -0.8155 -0.4145 C 0 0 0 0 0 0 1.0427 3.4337 -0.0656 C 0 0 0 0 0 0 1.0425 3.9004 1.3999 C 0 0 0 0 0 0 1.0130 5.4314 1.5532 C 0 0 2 0 0 0 1.8420 5.8708 0.9956 H 0 0 0 0 0 0 1.0925 5.8724 3.0212 C 0 0 0 0 0 0 1.3248 7.2745 3.0348 O 0 0 0 0 0 0 1.4436 7.9045 4.2538 C 0 0 0 0 0 0 1.3241 7.2553 5.5062 C 0 0 0 0 0 0 1.4609 7.9855 6.7030 C 0 0 0 0 0 0 1.7212 9.3739 6.6866 C 0 0 0 0 0 0 1.8377 10.0135 5.4331 C 0 0 0 0 0 0 1.7010 9.2880 4.2345 C 0 0 0 0 0 0 1.8531 10.1310 7.9476 C 0 0 0 0 0 0 0.9219 9.9259 8.9920 C 0 0 0 0 0 0 1.0201 10.6332 10.2056 C 0 0 0 0 0 0 2.0679 11.5589 10.3851 C 0 0 0 0 0 0 3.0008 11.7810 9.3575 C 0 0 0 0 0 0 2.8951 11.0707 8.1487 C 0 0 0 0 0 0 3.8149 11.2935 7.1809 F 0 0 0 0 0 0 2.2342 12.4866 11.9073 S 0 0 0 0 0 0 2.4627 11.5382 13.0042 O 0 0 0 0 0 0 3.1417 13.6213 11.6910 O 0 0 0 0 0 0 0.6858 13.1431 12.1595 N 0 0 0 0 0 0 0.0998 10.4159 11.1768 F 0 0 0 0 0 0 -0.2109 5.9133 1.0399 O 0 0 0 0 0 0 3.3933 -0.6249 -0.4892 H 0 0 0 0 0 0 3.3200 1.8729 -0.2855 H 0 0 0 0 0 0 -0.9850 1.5639 -0.1328 H 0 0 0 0 0 0 1.2382 -1.8921 -0.5004 H 0 0 0 0 0 0 1.8673 3.8982 -0.6075 H 0 0 0 0 0 0 0.1292 3.7656 -0.5622 H 0 0 0 0 0 0 0.1941 3.4604 1.9262 H 0 0 0 0 0 0 1.9378 3.5152 1.8893 H 0 0 0 0 0 0 0.1761 5.6109 3.5540 H 0 0 0 0 0 0 1.9261 5.3666 3.5117 H 0 0 0 0 0 0 1.1286 6.1966 5.5792 H 0 0 0 0 0 0 1.3719 7.4634 7.6446 H 0 0 0 0 0 0 2.0339 11.0749 5.3823 H 0 0 0 0 0 0 1.7965 9.7995 3.2879 H 0 0 0 0 0 0 0.1109 9.2246 8.8625 H 0 0 0 0 0 0 3.8000 12.4935 9.4991 H 0 0 0 0 0 0 0.0574 12.3871 12.4291 H 0 0 0 0 0 0 0.7509 13.8337 12.9041 H 0 0 0 0 0 0 -0.2587 6.8366 1.2511 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC00588180 > 9_R_31_11_8_10 > -40.9599 > 5.69858e-05 > 1 > 9_R_31_11_8_10 > 9_R_31_11_8_10 > ZINC00588180-5 $$$$ ZINC00588191 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2679 -0.1903 -0.3482 C 0 0 0 0 0 0 2.3250 1.2077 -0.2285 C 0 0 0 0 0 0 1.1198 1.9336 -0.2152 C 0 0 0 0 0 0 -0.0910 1.2228 -0.3278 C 0 0 0 0 0 0 -0.1493 -0.1174 -0.4412 N 0 0 0 0 0 0 1.0083 -0.8045 -0.4519 C 0 0 0 0 0 0 1.1194 3.4467 -0.0890 C 0 0 0 0 0 0 1.0478 3.9108 1.3756 C 0 0 0 0 0 0 1.1300 5.4391 1.5365 C 0 0 2 0 0 0 2.0308 5.8106 1.0449 H 0 0 0 0 0 0 1.1353 5.8717 3.0091 C 0 0 0 0 0 0 1.4798 7.2501 3.0485 O 0 0 0 0 0 0 1.5518 7.8696 4.2766 C 0 0 0 0 0 0 1.2959 7.2292 5.5131 C 0 0 0 0 0 0 1.3952 7.9472 6.7209 C 0 0 0 0 0 0 1.7487 9.3143 6.7306 C 0 0 0 0 0 0 2.0016 9.9459 5.4936 C 0 0 0 0 0 0 1.9048 9.2321 4.2839 C 0 0 0 0 0 0 1.8502 10.0619 7.9984 C 0 0 0 0 0 0 1.3424 11.3783 8.1039 C 0 0 0 0 0 0 1.4357 12.0959 9.3136 C 0 0 0 0 0 0 2.0397 11.4945 10.4327 C 0 0 0 0 0 0 2.5557 10.1892 10.3480 C 0 0 0 0 0 0 2.4575 9.4780 9.1351 C 0 0 0 0 0 0 2.1868 12.3978 11.9718 S 0 0 0 0 0 0 1.8959 13.8144 11.7164 O 0 0 0 0 0 0 1.5074 11.6569 13.0416 O 0 0 0 0 0 0 3.8515 12.3131 12.3016 N 0 0 0 0 0 0 -0.0094 6.0184 0.9365 O 0 0 0 0 0 0 3.1693 -0.7843 -0.3622 H 0 0 0 0 0 0 3.2771 1.7114 -0.1469 H 0 0 0 0 0 0 -1.0380 1.7426 -0.3221 H 0 0 0 0 0 0 0.9284 -1.8775 -0.5454 H 0 0 0 0 0 0 2.0157 3.8452 -0.5657 H 0 0 0 0 0 0 0.2740 3.8500 -0.6491 H 0 0 0 0 0 0 0.1301 3.5400 1.8348 H 0 0 0 0 0 0 1.8705 3.4545 1.9275 H 0 0 0 0 0 0 0.1634 5.6862 3.4709 H 0 0 0 0 0 0 1.8859 5.2993 3.5569 H 0 0 0 0 0 0 1.0178 6.1879 5.5660 H 0 0 0 0 0 0 1.1849 7.4391 7.6507 H 0 0 0 0 0 0 2.2828 10.9884 5.4659 H 0 0 0 0 0 0 2.1056 9.7355 3.3496 H 0 0 0 0 0 0 0.8655 11.8429 7.2529 H 0 0 0 0 0 0 1.0437 13.0999 9.3898 H 0 0 0 0 0 0 3.0209 9.7455 11.2165 H 0 0 0 0 0 0 2.8616 8.4776 9.0782 H 0 0 0 0 0 0 4.3364 12.9596 11.6837 H 0 0 0 0 0 0 3.9919 12.5759 13.2746 H 0 0 0 0 0 0 -0.0050 6.9402 1.1593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00588191 > 9_R_29_11_8_10 > -37.4792 > 9.25324e-05 > 1 > 9_R_29_11_8_10 > 9_R_29_11_8_10 > ZINC00588191-6 $$$$ ZINC00588651 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.4348 5.6449 0.0372 C 0 0 0 0 0 0 -0.2144 4.1383 -0.0086 C 0 0 0 0 0 0 1.0144 3.5971 0.1408 C 0 0 0 0 0 0 1.2259 2.2202 0.1126 N 0 0 0 0 0 0 0.2297 1.4074 -0.0510 C 0 0 0 0 0 0 -1.1960 1.9336 -0.2102 C 0 0 0 0 0 0 -2.1275 1.1263 -0.3253 O 0 0 0 0 0 0 -1.3409 3.2903 -0.2101 N 0 0 0 0 0 0 -2.7013 3.8524 -0.3389 C 0 0 0 0 0 0 -2.9865 4.3979 -1.7415 C 0 0 0 0 0 0 -2.2902 4.0758 -2.7015 O 0 0 0 0 0 0 -4.0283 5.2267 -1.8645 N 0 0 0 0 0 0 -4.4293 5.8326 -3.1245 C 0 0 0 0 0 0 -5.7547 6.5591 -2.9953 C 0 0 0 0 0 0 -5.8627 7.9187 -3.3891 C 0 0 0 0 0 0 -7.0886 8.6158 -3.2721 C 0 0 0 0 0 0 -8.2094 7.9301 -2.7559 C 0 0 0 0 0 0 -8.0876 6.5924 -2.3762 C 0 0 0 0 0 0 -6.8851 5.8792 -2.4819 C 0 0 0 0 0 0 -9.3480 6.2267 -1.9199 O 0 0 0 0 0 0 -10.2438 7.3313 -2.0152 N 0 0 0 0 0 0 -9.5356 8.3287 -2.5179 C 0 0 0 0 0 0 -10.0532 9.5340 -2.7535 N 0 0 0 0 0 0 0.2834 0.0272 -0.0997 N 0 0 0 0 0 0 1.4993 -0.7650 -0.0003 C 0 0 0 0 0 0 1.2109 -2.2695 -0.0967 C 0 0 0 0 0 0 2.4765 -3.0975 0.0082 C 0 0 0 0 0 0 3.2111 -3.4189 -1.1526 C 0 0 0 0 0 0 4.3889 -4.1851 -1.0546 C 0 0 0 0 0 0 4.8369 -4.6317 0.2036 C 0 0 0 0 0 0 4.1072 -4.3105 1.3645 C 0 0 0 0 0 0 2.9293 -3.5443 1.2675 C 0 0 0 0 0 0 0.5169 6.1648 0.1531 H 0 0 0 0 0 0 -0.8833 6.0126 -0.8851 H 0 0 0 0 0 0 -1.0594 5.9295 0.8837 H 0 0 0 0 0 0 1.8954 4.2054 0.2937 H 0 0 0 0 0 0 -3.4764 3.1206 -0.1074 H 0 0 0 0 0 0 -2.8471 4.6404 0.3980 H 0 0 0 0 0 0 -4.5662 5.4653 -1.0463 H 0 0 0 0 0 0 -3.6470 6.5163 -3.4592 H 0 0 0 0 0 0 -4.5249 5.0632 -3.8936 H 0 0 0 0 0 0 -4.9993 8.4371 -3.7829 H 0 0 0 0 0 0 -7.1678 9.6513 -3.5684 H 0 0 0 0 0 0 -6.8371 4.8423 -2.1836 H 0 0 0 0 0 0 -9.5518 10.2050 -3.3111 H 0 0 0 0 0 0 -11.0519 9.6468 -2.6763 H 0 0 0 0 0 0 -0.5964 -0.4531 -0.2485 H 0 0 0 0 0 0 2.1862 -0.4640 -0.7936 H 0 0 0 0 0 0 1.9956 -0.5389 0.9452 H 0 0 0 0 0 0 0.5237 -2.5746 0.6939 H 0 0 0 0 0 0 0.7170 -2.5004 -1.0417 H 0 0 0 0 0 0 2.8765 -3.0767 -2.1214 H 0 0 0 0 0 0 4.9498 -4.4287 -1.9453 H 0 0 0 0 0 0 5.7410 -5.2184 0.2784 H 0 0 0 0 0 0 4.4519 -4.6504 2.3303 H 0 0 0 0 0 0 2.3775 -3.2988 2.1635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00588651 > -10.6359 > 0.000114513 > 1 > ZINC00588651-7 $$$$ ZINC00588653 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.8975 1.5787 3.1980 C 0 0 0 0 0 0 -8.1388 3.0821 3.1541 C 0 0 0 0 0 0 -9.3673 3.6088 3.3507 C 0 0 0 0 0 0 -9.5973 4.9828 3.3229 N 0 0 0 0 0 0 -8.6193 5.8068 3.1122 C 0 0 0 0 0 0 -7.1948 5.2973 2.8975 C 0 0 0 0 0 0 -6.2787 6.1151 2.7385 O 0 0 0 0 0 0 -7.0327 3.9427 2.9011 N 0 0 0 0 0 0 -5.6704 3.3978 2.7258 C 0 0 0 0 0 0 -5.4221 2.8595 1.3134 C 0 0 0 0 0 0 -6.1931 3.1143 0.3909 O 0 0 0 0 0 0 -4.3272 2.1135 1.1406 N 0 0 0 0 0 0 -3.9413 1.5212 -0.1291 C 0 0 0 0 0 0 -2.5234 0.9857 -0.0640 C 0 0 0 0 0 0 -2.2357 -0.3239 -0.5059 C 0 0 0 0 0 0 -0.9204 -0.8322 -0.4364 C 0 0 0 0 0 0 0.1341 -0.0404 0.0721 C 0 0 0 0 0 0 -0.1782 1.2763 0.5075 C 0 0 0 0 0 0 -1.4855 1.7935 0.4488 C 0 0 0 0 0 0 1.0413 1.7804 0.9325 N 0 0 0 0 0 0 1.2048 2.7042 1.3034 H 0 0 0 0 0 0 2.0739 0.9060 0.8097 N 0 0 0 0 0 0 1.5412 -0.1728 0.2999 C 0 0 0 0 0 0 2.3033 -1.3048 0.0238 N 0 0 0 0 0 0 -8.6929 7.1858 3.0565 N 0 0 0 0 0 0 -9.9141 7.9629 3.1999 C 0 0 0 0 0 0 -9.6498 9.4703 3.0817 C 0 0 0 0 0 0 -10.9209 10.2827 3.2326 C 0 0 0 0 0 0 -11.7067 10.5855 2.1007 C 0 0 0 0 0 0 -12.8896 11.3371 2.2415 C 0 0 0 0 0 0 -13.2914 11.7877 3.5138 C 0 0 0 0 0 0 -12.5104 11.4850 4.6460 C 0 0 0 0 0 0 -11.3274 10.7334 4.5062 C 0 0 0 0 0 0 -7.2546 1.3053 4.0345 H 0 0 0 0 0 0 -8.8399 1.0460 3.3300 H 0 0 0 0 0 0 -7.4589 1.2146 2.2695 H 0 0 0 0 0 0 -10.2334 2.9904 3.5429 H 0 0 0 0 0 0 -5.4913 2.6073 3.4526 H 0 0 0 0 0 0 -4.8981 4.1385 2.9377 H 0 0 0 0 0 0 -3.7200 1.9280 1.9231 H 0 0 0 0 0 0 -3.9999 2.2645 -0.9268 H 0 0 0 0 0 0 -4.6433 0.7252 -0.3832 H 0 0 0 0 0 0 -3.0251 -0.9492 -0.9002 H 0 0 0 0 0 0 -0.7039 -1.8342 -0.7733 H 0 0 0 0 0 0 -1.6847 2.8037 0.7736 H 0 0 0 0 0 0 1.9104 -2.1129 -0.4316 H 0 0 0 0 0 0 3.3015 -1.2867 0.1671 H 0 0 0 0 0 0 -7.8268 7.6763 2.8670 H 0 0 0 0 0 0 -10.6287 7.6472 2.4374 H 0 0 0 0 0 0 -10.3685 7.7373 4.1664 H 0 0 0 0 0 0 -8.9351 9.7900 3.8414 H 0 0 0 0 0 0 -9.1981 9.7006 2.1157 H 0 0 0 0 0 0 -11.4078 10.2399 1.1215 H 0 0 0 0 0 0 -13.4898 11.5664 1.3730 H 0 0 0 0 0 0 -14.1994 12.3631 3.6215 H 0 0 0 0 0 0 -12.8197 11.8279 5.6226 H 0 0 0 0 0 0 -10.7362 10.5020 5.3805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00588653 > -18.8468 > 5.43144e-05 > 1 > ZINC00588653-8 $$$$ ZINC00588653 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4113 1.7962 3.1848 C 0 0 0 0 0 0 -7.7859 3.2724 3.1495 C 0 0 0 0 0 0 -9.0523 3.6872 3.3721 C 0 0 0 0 0 0 -9.4040 5.0353 3.3555 N 0 0 0 0 0 0 -8.5068 5.9437 3.1325 C 0 0 0 0 0 0 -7.0469 5.5640 2.8892 C 0 0 0 0 0 0 -6.2113 6.4617 2.7204 O 0 0 0 0 0 0 -6.7653 4.2289 2.8800 N 0 0 0 0 0 0 -5.3662 3.8057 2.6642 C 0 0 0 0 0 0 -5.1229 3.2698 1.2504 C 0 0 0 0 0 0 -5.8798 3.5563 0.3253 O 0 0 0 0 0 0 -4.0503 2.4910 1.0781 N 0 0 0 0 0 0 -3.6784 1.9029 -0.1990 C 0 0 0 0 0 0 -2.3879 1.1118 -0.0964 C 0 0 0 0 0 0 -2.3182 -0.2028 -0.6261 C 0 0 0 0 0 0 -1.1248 -0.9546 -0.5335 C 0 0 0 0 0 0 -0.0192 -0.3571 0.0957 C 0 0 0 0 0 0 -0.0764 0.9255 0.6107 C 0 0 0 0 0 0 -1.2523 1.6878 0.5254 C 0 0 0 0 0 0 1.0842 1.3213 1.1761 N 0 0 0 0 0 0 2.8745 0.2339 1.3320 H 0 0 0 0 0 0 1.9187 0.2331 1.0064 N 0 0 0 0 0 0 1.2652 -0.7947 0.3526 C 0 0 0 0 0 0 1.8028 -2.0275 0.0213 N 0 0 0 0 0 0 -8.7030 7.3110 3.0862 N 0 0 0 0 0 0 -9.9848 7.9772 3.2552 C 0 0 0 0 0 0 -9.8557 9.5024 3.1412 C 0 0 0 0 0 0 -11.1903 10.1996 3.3186 C 0 0 0 0 0 0 -12.0191 10.4379 2.2020 C 0 0 0 0 0 0 -13.2606 11.0823 2.3675 C 0 0 0 0 0 0 -13.6782 11.4896 3.6492 C 0 0 0 0 0 0 -12.8543 11.2510 4.7662 C 0 0 0 0 0 0 -11.6127 10.6066 4.6017 C 0 0 0 0 0 0 -6.6937 1.5856 3.9775 H 0 0 0 0 0 0 -8.2926 1.1850 3.3821 H 0 0 0 0 0 0 -7.0054 1.4639 2.2298 H 0 0 0 0 0 0 -9.8560 2.9937 3.5785 H 0 0 0 0 0 0 -5.0909 3.0503 3.3982 H 0 0 0 0 0 0 -4.6555 4.6160 2.8325 H 0 0 0 0 0 0 -3.4596 2.2821 1.8676 H 0 0 0 0 0 0 -3.5506 2.6911 -0.9436 H 0 0 0 0 0 0 -4.4902 1.2637 -0.5515 H 0 0 0 0 0 0 -3.1825 -0.6415 -1.1049 H 0 0 0 0 0 0 -1.0610 -1.9558 -0.9317 H 0 0 0 0 0 0 -1.2739 2.6916 0.9229 H 0 0 0 0 0 0 1.2543 -2.7216 -0.4645 H 0 0 0 0 0 0 2.7491 -2.3160 0.2177 H 0 0 0 0 0 0 -7.8861 7.8757 2.8842 H 0 0 0 0 0 0 -10.6822 7.6033 2.5032 H 0 0 0 0 0 0 -10.4005 7.7084 4.2280 H 0 0 0 0 0 0 -9.1585 9.8803 3.8904 H 0 0 0 0 0 0 -9.4429 9.7756 2.1690 H 0 0 0 0 0 0 -11.7078 10.1247 1.2158 H 0 0 0 0 0 0 -13.8934 11.2623 1.5106 H 0 0 0 0 0 0 -14.6311 11.9828 3.7759 H 0 0 0 0 0 0 -13.1754 11.5608 5.7500 H 0 0 0 0 0 0 -10.9883 10.4237 5.4644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 23 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 45 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00588653 > 7.63503 > 0.00010265 > 1 > ZINC00588653-9 $$$$ ZINC00588653 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4113 1.7962 3.1848 C 0 0 0 0 0 0 -7.7859 3.2724 3.1495 C 0 0 0 0 0 0 -9.0523 3.6872 3.3721 C 0 0 0 0 0 0 -9.4040 5.0353 3.3555 N 0 0 0 0 0 0 -8.5068 5.9437 3.1325 C 0 0 0 0 0 0 -7.0469 5.5640 2.8892 C 0 0 0 0 0 0 -6.2113 6.4617 2.7204 O 0 0 0 0 0 0 -6.7653 4.2289 2.8800 N 0 0 0 0 0 0 -5.3662 3.8057 2.6642 C 0 0 0 0 0 0 -5.1229 3.2698 1.2504 C 0 0 0 0 0 0 -5.8798 3.5563 0.3253 O 0 0 0 0 0 0 -4.0503 2.4910 1.0781 N 0 0 0 0 0 0 -3.6784 1.9029 -0.1990 C 0 0 0 0 0 0 -2.3879 1.1118 -0.0964 C 0 0 0 0 0 0 -2.3182 -0.2028 -0.6261 C 0 0 0 0 0 0 -1.1248 -0.9546 -0.5335 C 0 0 0 0 0 0 -0.0192 -0.3571 0.0957 C 0 0 0 0 0 0 -0.0764 0.9255 0.6107 C 0 0 0 0 0 0 -1.2523 1.6878 0.5254 C 0 0 0 0 0 0 1.0842 1.3213 1.1761 N 0 0 0 0 0 0 2.8745 0.2339 1.3320 H 0 0 0 0 0 0 1.9187 0.2331 1.0064 N 0 0 0 0 0 0 1.2652 -0.7947 0.3526 C 0 0 0 0 0 0 1.8028 -2.0275 0.0213 N 0 0 0 0 0 0 -8.7030 7.3110 3.0862 N 0 0 0 0 0 0 -9.9848 7.9772 3.2552 C 0 0 0 0 0 0 -9.8557 9.5024 3.1412 C 0 0 0 0 0 0 -11.1903 10.1996 3.3186 C 0 0 0 0 0 0 -12.0191 10.4379 2.2020 C 0 0 0 0 0 0 -13.2606 11.0823 2.3675 C 0 0 0 0 0 0 -13.6782 11.4896 3.6492 C 0 0 0 0 0 0 -12.8543 11.2510 4.7662 C 0 0 0 0 0 0 -11.6127 10.6066 4.6017 C 0 0 0 0 0 0 -6.6937 1.5856 3.9775 H 0 0 0 0 0 0 -8.2926 1.1850 3.3821 H 0 0 0 0 0 0 -7.0054 1.4639 2.2298 H 0 0 0 0 0 0 -9.8560 2.9937 3.5785 H 0 0 0 0 0 0 -5.0909 3.0503 3.3982 H 0 0 0 0 0 0 -4.6555 4.6160 2.8325 H 0 0 0 0 0 0 -3.4596 2.2821 1.8676 H 0 0 0 0 0 0 -3.5506 2.6911 -0.9436 H 0 0 0 0 0 0 -4.4902 1.2637 -0.5515 H 0 0 0 0 0 0 -3.1825 -0.6415 -1.1049 H 0 0 0 0 0 0 -1.0610 -1.9558 -0.9317 H 0 0 0 0 0 0 -1.2739 2.6916 0.9229 H 0 0 0 0 0 0 1.2543 -2.7216 -0.4645 H 0 0 0 0 0 0 2.7491 -2.3160 0.2177 H 0 0 0 0 0 0 -7.8861 7.8757 2.8842 H 0 0 0 0 0 0 -10.6822 7.6033 2.5032 H 0 0 0 0 0 0 -10.4005 7.7084 4.2280 H 0 0 0 0 0 0 -9.1585 9.8803 3.8904 H 0 0 0 0 0 0 -9.4429 9.7756 2.1690 H 0 0 0 0 0 0 -11.7078 10.1247 1.2158 H 0 0 0 0 0 0 -13.8934 11.2623 1.5106 H 0 0 0 0 0 0 -14.6311 11.9828 3.7759 H 0 0 0 0 0 0 -13.1754 11.5608 5.7500 H 0 0 0 0 0 0 -10.9883 10.4237 5.4644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 23 2 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 45 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00588653 > 7.63503 > 0.00010265 > 1 > ZINC00588653-10 $$$$ ZINC00589946 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.2219 -0.4969 9.9326 C 0 0 0 0 0 0 -1.6218 0.7113 10.3749 O 0 0 0 0 0 0 -2.1123 1.8970 9.8758 C 0 0 0 0 0 0 -1.7052 3.0804 10.5227 C 0 0 0 0 0 0 -2.1583 4.3373 10.0796 C 0 0 0 0 0 0 -3.0172 4.4269 8.9651 C 0 0 0 0 0 0 -3.4296 3.2482 8.3116 C 0 0 0 0 0 0 -2.9820 1.9909 8.7614 C 0 0 0 0 0 0 -3.4885 5.7825 8.4596 C 0 0 0 0 0 0 -2.3935 6.7251 8.2542 N 0 0 0 0 0 0 -2.3447 8.0393 8.7140 C 0 0 0 0 0 0 -3.2343 8.8472 9.4499 C 0 0 0 0 0 0 -2.8596 10.1670 9.7722 C 0 0 0 0 0 0 -1.6059 10.6677 9.3640 C 0 0 0 0 0 0 -0.7171 9.8543 8.6299 C 0 0 0 0 0 0 -1.0716 8.5319 8.2911 C 0 0 0 0 0 0 -0.3605 7.5717 7.5968 N 0 0 0 0 0 0 -1.2294 6.5679 7.5737 C 0 0 0 0 0 0 -0.8388 5.3475 6.9713 N 0 0 0 0 0 0 -1.3310 4.7690 5.8453 C 0 0 0 0 0 0 -2.5537 5.3839 4.8785 S 0 0 0 0 0 0 -0.6387 3.6206 5.6073 N 0 0 0 0 0 0 -0.8053 2.7210 4.5231 C 0 0 0 0 0 0 0.2905 2.4666 3.6741 C 0 0 0 0 0 0 0.1512 1.5906 2.5798 C 0 0 0 0 0 0 -1.0828 0.9485 2.3375 C 0 0 0 0 0 0 -2.1676 1.1686 3.2135 C 0 0 0 0 0 0 -2.0255 2.0432 4.3075 C 0 0 0 0 0 0 -1.2443 0.0319 1.1442 C 0 0 0 0 0 0 -3.3021 -0.4868 10.0858 H 0 0 0 0 0 0 -2.0071 -0.6849 8.8802 H 0 0 0 0 0 0 -1.8159 -1.3304 10.5058 H 0 0 0 0 0 0 -1.0460 3.0202 11.3768 H 0 0 0 0 0 0 -1.8402 5.2326 10.5953 H 0 0 0 0 0 0 -4.0891 3.3065 7.4573 H 0 0 0 0 0 0 -3.3195 1.1121 8.2348 H 0 0 0 0 0 0 -4.1852 6.1933 9.1900 H 0 0 0 0 0 0 -4.0426 5.6830 7.5265 H 0 0 0 0 0 0 -4.1939 8.4675 9.7652 H 0 0 0 0 0 0 -3.5335 10.8004 10.3348 H 0 0 0 0 0 0 -1.3245 11.6818 9.6152 H 0 0 0 0 0 0 0.2425 10.2368 8.3174 H 0 0 0 0 0 0 -0.0233 4.9395 7.3931 H 0 0 0 0 0 0 0.1583 3.4406 6.1968 H 0 0 0 0 0 0 1.2317 2.9742 3.8366 H 0 0 0 0 0 0 0.9963 1.4466 1.9208 H 0 0 0 0 0 0 -3.1273 0.6987 3.0489 H 0 0 0 0 0 0 -2.8665 2.2243 4.9637 H 0 0 0 0 0 0 -0.5934 0.3577 0.3304 H 0 0 0 0 0 0 -2.2695 0.0810 0.7717 H 0 0 0 0 0 0 -1.5299 -1.6302 2.2850 H 0 0 0 0 0 0 -1.0185 -1.9695 0.7500 H 0 0 0 0 0 0 -0.9134 -1.3461 1.5374 N 0 3 0 0 0 0 0.0389 -1.3724 1.8720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 53 1 0 0 0 51 53 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00589946 > 23.904 > 6.90355e-05 > 1 > ZINC00589946-11 $$$$ ZINC00591277 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.7563 3.0640 5.6078 C 0 0 0 0 0 0 -5.4100 3.6664 5.8789 C 0 0 0 0 0 0 -4.2219 3.4865 5.0864 C 0 0 0 0 0 0 -3.9124 2.7591 3.9145 C 0 0 0 0 0 0 -2.6197 2.7788 3.3439 C 0 0 0 0 0 0 -1.5948 3.5265 3.9723 C 0 0 0 0 0 0 -1.8710 4.2636 5.1401 C 0 0 0 0 0 0 -3.1685 4.2397 5.6798 C 0 0 0 0 0 0 -3.7257 4.8428 6.7846 N 0 0 0 0 0 0 -3.2599 5.4350 7.4532 H 0 0 0 0 0 0 -5.0601 4.5041 6.9128 C 0 0 0 0 0 0 -5.8222 5.0343 8.0369 C 0 0 0 0 0 0 -6.7693 4.2482 8.7155 C 0 0 0 0 0 0 -7.4609 4.8034 9.8042 C 0 0 0 0 0 0 -7.2596 6.0613 10.2383 N 0 0 0 0 0 0 -6.3517 6.8144 9.5911 C 0 0 0 0 0 0 -5.6056 6.3475 8.4960 C 0 0 0 0 0 0 -2.3541 1.9702 2.1066 C 0 0 0 0 0 0 -2.9889 0.9469 1.8678 O 0 0 0 0 0 0 -1.4277 2.4676 1.2837 N 0 0 0 0 0 0 -1.1034 1.9399 -0.0389 C 0 0 2 0 0 0 -1.8216 1.1811 -0.3553 H 0 0 0 0 0 0 0.3088 1.3349 -0.0626 C 0 0 0 0 0 0 0.8989 1.1319 -1.1154 O 0 0 0 0 0 0 0.8877 1.0542 1.0994 N 0 0 0 0 0 0 -1.3307 3.3182 -1.2297 S 0 0 0 0 0 0 -1.4913 2.4192 -2.8000 C 0 0 0 0 0 0 -1.7926 3.4029 -3.9136 C 0 0 0 0 0 0 -3.1266 3.7578 -4.2059 C 0 0 0 0 0 0 -3.4043 4.6753 -5.2380 C 0 0 0 0 0 0 -2.3498 5.2427 -5.9794 C 0 0 0 0 0 0 -1.0169 4.8943 -5.6870 C 0 0 0 0 0 0 -0.7383 3.9769 -4.6550 C 0 0 0 0 0 0 -6.8832 2.1261 6.1482 H 0 0 0 0 0 0 -7.5621 3.7350 5.9062 H 0 0 0 0 0 0 -6.8892 2.8524 4.5468 H 0 0 0 0 0 0 -4.6864 2.1699 3.4436 H 0 0 0 0 0 0 -0.5908 3.5366 3.5732 H 0 0 0 0 0 0 -1.0913 4.8366 5.6189 H 0 0 0 0 0 0 -6.9606 3.2293 8.4150 H 0 0 0 0 0 0 -8.1923 4.2199 10.3437 H 0 0 0 0 0 0 -6.2144 7.8210 9.9577 H 0 0 0 0 0 0 -4.9009 7.0028 8.0076 H 0 0 0 0 0 0 -1.0096 3.3490 1.5311 H 0 0 0 0 0 0 1.8090 0.6484 1.0920 H 0 0 0 0 0 0 0.3567 1.1734 1.9468 H 0 0 0 0 0 0 -0.5748 1.8759 -3.0279 H 0 0 0 0 0 0 -2.2933 1.6845 -2.7244 H 0 0 0 0 0 0 -3.9400 3.3305 -3.6372 H 0 0 0 0 0 0 -4.4266 4.9455 -5.4596 H 0 0 0 0 0 0 -2.5630 5.9471 -6.7703 H 0 0 0 0 0 0 -0.2073 5.3318 -6.2529 H 0 0 0 0 0 0 0.2867 3.7168 -4.4314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC00591277 > 21_S_26_20_23_22 > -107.727 > 8.90225e-05 > 1 > 21_S_26_20_23_22 > 21_S_26_20_23_22 > ZINC00591277-12 $$$$ ZINC00593014 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.1245 4.5325 5.6705 C 0 0 0 0 0 0 6.3510 4.0633 4.2304 C 0 0 2 0 0 0 6.8645 3.0996 4.2436 H 0 0 0 0 0 0 7.1665 5.0757 3.4092 C 0 0 0 0 0 0 7.3541 4.5723 2.0585 N 0 0 0 0 0 0 8.3157 3.7263 1.6805 C 0 0 0 0 0 0 9.2417 3.3940 2.4161 O 0 0 0 0 0 0 8.1915 3.1221 0.2832 C 0 0 0 0 0 0 7.0333 2.2468 0.2145 N 0 0 0 0 0 0 7.0649 0.8587 0.2748 C 0 0 0 0 0 0 5.7895 0.3557 0.2283 C 0 0 0 0 0 0 4.9102 1.4927 0.1167 C 0 0 0 0 0 0 5.7150 2.6607 0.1149 C 0 0 0 0 0 0 5.2905 3.9507 0.0281 N 0 0 0 0 0 0 3.9626 4.0119 -0.0428 C 0 0 0 0 0 0 3.0838 3.0115 -0.0739 N 0 0 0 0 0 0 3.5265 1.7499 0.0042 C 0 0 0 0 0 0 2.5897 0.8005 -0.0413 N 0 0 0 0 0 0 5.3396 -1.0316 0.2759 C 0 0 0 0 0 0 4.4038 -1.4495 1.2445 C 0 0 0 0 0 0 3.9791 -2.7913 1.2888 C 0 0 0 0 0 0 4.4980 -3.7295 0.3713 C 0 0 0 0 0 0 5.4338 -3.3125 -0.5949 C 0 0 0 0 0 0 5.8576 -1.9700 -0.6394 C 0 0 0 0 0 0 4.0944 -5.0398 0.3916 O 0 0 0 0 0 0 4.2503 -5.7375 1.5620 C 0 0 0 0 0 0 5.5185 -5.8722 2.1676 C 0 0 0 0 0 0 5.6568 -6.5983 3.3669 C 0 0 0 0 0 0 4.5290 -7.1969 3.9620 C 0 0 0 0 0 0 3.2637 -7.0709 3.3558 C 0 0 0 0 0 0 3.1263 -6.3443 2.1566 C 0 0 0 0 0 0 5.0888 3.9053 3.6096 O 0 0 0 0 0 0 5.5466 3.8053 6.2412 H 0 0 0 0 0 0 7.0752 4.6717 6.1865 H 0 0 0 0 0 0 5.5901 5.4829 5.6996 H 0 0 0 0 0 0 8.1329 5.2652 3.8806 H 0 0 0 0 0 0 6.6490 6.0342 3.3575 H 0 0 0 0 0 0 6.5722 4.6967 1.4193 H 0 0 0 0 0 0 9.0922 2.5592 0.0370 H 0 0 0 0 0 0 8.0874 3.9156 -0.4579 H 0 0 0 0 0 0 8.0026 0.3280 0.3690 H 0 0 0 0 0 0 3.5424 5.0050 -0.1056 H 0 0 0 0 0 0 1.6503 1.0574 -0.2997 H 0 0 0 0 0 0 2.8648 -0.1627 -0.1728 H 0 0 0 0 0 0 4.0085 -0.7403 1.9579 H 0 0 0 0 0 0 3.2591 -3.1033 2.0312 H 0 0 0 0 0 0 5.8272 -4.0276 -1.3023 H 0 0 0 0 0 0 6.5754 -1.6615 -1.3853 H 0 0 0 0 0 0 6.3848 -5.4155 1.7117 H 0 0 0 0 0 0 6.6284 -6.6965 3.8287 H 0 0 0 0 0 0 4.6350 -7.7547 4.8814 H 0 0 0 0 0 0 2.3985 -7.5326 3.8088 H 0 0 0 0 0 0 2.1570 -6.2492 1.6896 H 0 0 0 0 0 0 4.6205 3.2062 4.0409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00593014 > 2_R_32_4_1_3 > -108.691 > 9.68368e-05 > 1 > 2_R_32_4_1_3 > 2_R_32_4_1_3 > ZINC00593014-13 $$$$ ZINC00593668 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 4.0224 14.0756 -0.8655 C 0 0 0 0 0 0 4.9765 13.1769 -1.6602 C 0 0 0 0 0 0 4.9602 11.7645 -1.1517 C 0 0 0 0 0 0 4.3004 10.6341 -1.7084 C 0 0 0 0 0 0 4.6248 9.6278 -0.8384 C 0 0 0 0 0 0 5.4305 10.1440 0.1658 N 0 0 0 0 0 0 5.6246 11.4681 -0.0454 N 0 0 0 0 0 0 6.0358 9.5251 1.2875 C 0 0 0 0 0 0 5.2824 8.6729 2.1392 C 0 0 0 0 0 0 5.8832 8.0636 3.2633 C 0 0 0 0 0 0 7.2353 8.3404 3.5094 C 0 0 0 0 0 0 7.9931 9.1854 2.6975 C 0 0 0 0 0 0 7.3983 9.7937 1.5713 C 0 0 0 0 0 0 9.2903 9.2496 3.2277 C 0 0 0 0 0 0 9.3925 8.5010 4.3134 N 0 0 0 0 0 0 8.1055 7.9191 4.5074 O 0 0 0 0 0 0 10.3073 9.9597 2.7405 N 0 0 0 0 0 0 4.2252 8.2109 -1.0251 C 0 0 0 0 0 0 4.8992 7.2872 -0.5758 O 0 0 0 0 0 0 3.0440 8.0414 -1.6462 N 0 0 0 0 0 0 2.3685 6.8392 -1.9893 C 0 0 0 0 0 0 0.9868 6.9298 -2.2681 C 0 0 0 0 0 0 0.2564 5.7805 -2.6291 C 0 0 0 0 0 0 0.9030 4.5359 -2.7283 C 0 0 0 0 0 0 2.2790 4.4341 -2.4560 C 0 0 0 0 0 0 3.0137 5.5808 -2.0951 C 0 0 0 0 0 0 0.1597 3.3993 -3.0869 N 0 0 0 0 0 0 -0.7616 2.6565 -2.3599 C 0 0 0 0 0 0 -1.1823 1.6614 -3.2101 C 0 0 0 0 0 0 -0.5356 1.8015 -4.4371 N 0 0 0 0 0 0 0.2558 2.8575 -4.3146 C 0 0 0 0 0 0 1.1259 3.3663 -5.4186 C 0 0 0 0 0 0 2.9960 13.7143 -0.9300 H 0 0 0 0 0 0 4.3016 14.1007 0.1886 H 0 0 0 0 0 0 4.0443 15.0985 -1.2410 H 0 0 0 0 0 0 5.9885 13.5798 -1.6016 H 0 0 0 0 0 0 4.7041 13.1970 -2.7155 H 0 0 0 0 0 0 3.7139 10.5822 -2.6127 H 0 0 0 0 0 0 4.2410 8.4824 1.9306 H 0 0 0 0 0 0 5.3264 7.4083 3.9158 H 0 0 0 0 0 0 7.9710 10.4517 0.9350 H 0 0 0 0 0 0 10.1389 10.6696 2.0470 H 0 0 0 0 0 0 11.1383 10.0474 3.3037 H 0 0 0 0 0 0 2.5677 8.9063 -1.8489 H 0 0 0 0 0 0 0.4685 7.8752 -2.2007 H 0 0 0 0 0 0 -0.8014 5.8390 -2.8368 H 0 0 0 0 0 0 2.7621 3.4713 -2.5283 H 0 0 0 0 0 0 4.0712 5.4649 -1.9089 H 0 0 0 0 0 0 -1.0380 2.8710 -1.3366 H 0 0 0 0 0 0 -1.8934 0.8656 -3.0399 H 0 0 0 0 0 0 2.1776 3.2325 -5.1673 H 0 0 0 0 0 0 0.9236 2.8089 -6.3340 H 0 0 0 0 0 0 0.9257 4.4195 -5.6130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00593668 > -13.7197 > 5.54077e-05 > 1 > ZINC00593668-14 $$$$ ZINC00593668 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 3.9773 14.1492 -0.7648 C 0 0 0 0 0 0 4.9326 13.2688 -1.5782 C 0 0 0 0 0 0 4.9187 11.8457 -1.0995 C 0 0 0 0 0 0 4.2609 10.7250 -1.6790 C 0 0 0 0 0 0 4.5886 9.7024 -0.8294 C 0 0 0 0 0 0 5.3935 10.2004 0.1839 N 0 0 0 0 0 0 5.5844 11.5280 0.0001 N 0 0 0 0 0 0 6.0016 9.5583 1.2896 C 0 0 0 0 0 0 5.2386 8.7207 2.1467 C 0 0 0 0 0 0 5.8423 8.0820 3.2527 C 0 0 0 0 0 0 7.2072 8.3138 3.4734 C 0 0 0 0 0 0 7.9745 9.1448 2.6558 C 0 0 0 0 0 0 7.3764 9.7845 1.5489 C 0 0 0 0 0 0 9.2840 9.1609 3.1595 C 0 0 0 0 0 0 9.3847 8.3924 4.2312 N 0 0 0 0 0 0 8.0838 7.8506 4.4464 O 0 0 0 0 0 0 10.3131 9.8439 2.6598 N 0 0 0 0 0 0 4.1964 8.2871 -1.0417 C 0 0 0 0 0 0 4.8638 7.3579 -0.5925 O 0 0 0 0 0 0 3.0274 8.1171 -1.6859 N 0 0 0 0 0 0 2.3754 6.9061 -2.0447 C 0 0 0 0 0 0 0.9812 6.9481 -2.2606 C 0 0 0 0 0 0 0.2769 5.7817 -2.6201 C 0 0 0 0 0 0 0.9654 4.5611 -2.7816 C 0 0 0 0 0 0 2.3604 4.5145 -2.5837 C 0 0 0 0 0 0 3.0621 5.6805 -2.2248 C 0 0 0 0 0 0 0.2570 3.3892 -3.1268 N 0 0 0 0 0 0 -0.7372 2.8300 -2.3599 C 0 0 0 0 0 0 -1.1733 1.7078 -3.0162 C 0 0 0 0 0 0 0.4344 2.6440 -4.2342 C 0 0 0 0 0 0 1.4041 2.8939 -5.3470 C 0 0 0 0 0 0 2.9512 13.7888 -0.8365 H 0 0 0 0 0 0 4.2570 14.1531 0.2895 H 0 0 0 0 0 0 3.9984 15.1798 -1.1186 H 0 0 0 0 0 0 5.9439 13.6723 -1.5107 H 0 0 0 0 0 0 4.6607 13.3113 -2.6330 H 0 0 0 0 0 0 3.6745 10.6916 -2.5839 H 0 0 0 0 0 0 4.1882 8.5658 1.9554 H 0 0 0 0 0 0 5.2794 7.4380 3.9111 H 0 0 0 0 0 0 7.9560 10.4322 0.9081 H 0 0 0 0 0 0 10.1409 10.5958 2.0129 H 0 0 0 0 0 0 11.1453 9.9095 3.2251 H 0 0 0 0 0 0 2.5416 8.9787 -1.8802 H 0 0 0 0 0 0 0.4371 7.8746 -2.1391 H 0 0 0 0 0 0 -0.7918 5.8360 -2.7724 H 0 0 0 0 0 0 2.9068 3.5888 -2.6947 H 0 0 0 0 0 0 4.1326 5.6115 -2.0900 H 0 0 0 0 0 0 -1.0474 3.2613 -1.4148 H 0 0 0 0 0 0 -1.9357 0.9833 -2.7535 H 0 0 0 0 0 0 2.3969 2.5763 -5.0262 H 0 0 0 0 0 0 1.0993 2.3287 -6.2283 H 0 0 0 0 0 0 1.4113 3.9595 -5.5807 H 0 0 0 0 0 0 -0.4315 1.6240 -4.1644 N 0 3 0 0 0 0 -0.5227 0.8932 -4.8632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 53 2 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00593668 > 31.7641 > 6.02949e-05 > 1 > ZINC00593668-15 $$$$ ZINC00598221 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.7481 4.3318 -0.7141 C 0 0 0 0 0 0 1.8225 3.3859 -0.1988 O 0 0 0 0 0 0 2.1824 2.0569 -0.1972 C 0 0 0 0 0 0 1.2578 1.1497 0.3614 C 0 0 0 0 0 0 1.5382 -0.2302 0.4069 C 0 0 0 0 0 0 2.7568 -0.7089 -0.1094 C 0 0 0 0 0 0 3.6898 0.1810 -0.6749 C 0 0 0 0 0 0 3.4058 1.5610 -0.7172 C 0 0 0 0 0 0 3.1011 -2.4662 -0.0919 S 0 0 0 0 0 0 4.5607 -2.6440 -0.1627 O 0 0 0 0 0 0 2.3298 -3.0700 1.0067 O 0 0 0 0 0 0 2.3970 -3.0265 -1.6398 C 0 0 0 0 0 0 1.0506 -3.4395 -1.6853 C 0 0 0 0 0 0 0.4882 -3.8510 -2.9103 C 0 0 0 0 0 0 1.2704 -3.8443 -4.0853 C 0 0 0 0 0 0 2.6173 -3.4251 -4.0324 C 0 0 0 0 0 0 3.1829 -3.0140 -2.8090 C 0 0 0 0 0 0 0.6691 -4.2964 -5.4084 C 0 0 0 0 0 0 1.0772 -5.6125 -5.9213 N 0 0 0 0 0 0 1.7650 -6.4957 -4.9684 C 0 0 0 0 0 0 1.6543 -7.9741 -5.3429 C 0 0 0 0 0 0 2.1129 -8.1742 -6.7828 C 0 0 0 0 0 0 1.3770 -7.2228 -7.7068 C 0 0 0 0 0 0 0.8767 -5.9803 -7.2196 C 0 0 0 0 0 0 0.1602 -5.1457 -8.1148 C 0 0 0 0 0 0 -0.0216 -5.5435 -9.4512 C 0 0 0 0 0 0 0.4916 -6.7762 -9.9465 C 0 0 0 0 0 0 1.1904 -7.6073 -9.0527 C 0 0 0 0 0 0 0.1886 -6.9464 -11.2883 N 0 0 0 0 0 0 -0.4842 -5.8411 -11.5608 C 0 0 0 0 0 0 -0.6501 -4.9787 -10.5523 N 0 0 0 0 0 0 -1.1370 -4.1021 -10.6064 H 0 0 0 0 0 0 -1.0029 -5.5534 -12.7988 N 0 0 0 0 0 0 2.3255 5.3327 -0.6269 H 0 0 0 0 0 0 3.6843 4.3199 -0.1543 H 0 0 0 0 0 0 2.9550 4.1528 -1.7700 H 0 0 0 0 0 0 0.3250 1.5202 0.7615 H 0 0 0 0 0 0 0.8293 -0.9215 0.8397 H 0 0 0 0 0 0 4.6218 -0.1998 -1.0675 H 0 0 0 0 0 0 4.1433 2.2176 -1.1527 H 0 0 0 0 0 0 0.4612 -3.4469 -0.7795 H 0 0 0 0 0 0 -0.5404 -4.1809 -2.9449 H 0 0 0 0 0 0 3.2175 -3.4324 -4.9314 H 0 0 0 0 0 0 4.2153 -2.6988 -2.7588 H 0 0 0 0 0 0 -0.4189 -4.2782 -5.3307 H 0 0 0 0 0 0 0.9415 -3.5316 -6.1365 H 0 0 0 0 0 0 2.8155 -6.2057 -4.9200 H 0 0 0 0 0 0 1.3556 -6.3757 -3.9650 H 0 0 0 0 0 0 2.2435 -8.5887 -4.6620 H 0 0 0 0 0 0 0.6170 -8.2961 -5.2414 H 0 0 0 0 0 0 3.1825 -7.9795 -6.8676 H 0 0 0 0 0 0 1.9456 -9.2075 -7.0878 H 0 0 0 0 0 0 -0.2627 -4.2074 -7.8027 H 0 0 0 0 0 0 1.5741 -8.5461 -9.4178 H 0 0 0 0 0 0 -0.8674 -6.2200 -13.5459 H 0 0 0 0 0 0 -1.5198 -4.7187 -13.0221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00598221 > -23.2354 > 9.69652e-05 > 1 > ZINC00598221-16 $$$$ ZINC00598221 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 2.7716 4.3642 -0.5082 C 0 0 0 0 0 0 1.8265 3.3890 -0.0919 O 0 0 0 0 0 0 2.1968 2.0638 -0.1333 C 0 0 0 0 0 0 1.2745 1.1310 0.3852 C 0 0 0 0 0 0 1.5655 -0.2475 0.3858 C 0 0 0 0 0 0 2.7912 -0.6988 -0.1382 C 0 0 0 0 0 0 3.7217 0.2170 -0.6653 C 0 0 0 0 0 0 3.4278 1.5957 -0.6608 C 0 0 0 0 0 0 3.1471 -2.4534 -0.1785 S 0 0 0 0 0 0 4.6052 -2.6231 -0.2856 O 0 0 0 0 0 0 2.3991 -3.0974 0.9129 O 0 0 0 0 0 0 2.4193 -2.9807 -1.7270 C 0 0 0 0 0 0 1.0718 -3.3906 -1.7610 C 0 0 0 0 0 0 0.4968 -3.7989 -2.9812 C 0 0 0 0 0 0 1.2686 -3.7947 -4.1636 C 0 0 0 0 0 0 2.6150 -3.3712 -4.1236 C 0 0 0 0 0 0 3.1919 -2.9616 -2.9049 C 0 0 0 0 0 0 0.6591 -4.2632 -5.4768 C 0 0 0 0 0 0 1.0372 -5.6040 -5.9546 N 0 0 0 0 0 0 1.6882 -6.4705 -4.9596 C 0 0 0 0 0 0 1.5885 -7.9551 -5.3064 C 0 0 0 0 0 0 2.0815 -8.1792 -6.7305 C 0 0 0 0 0 0 1.3503 -7.2612 -7.6946 C 0 0 0 0 0 0 0.8437 -6.0048 -7.2458 C 0 0 0 0 0 0 0.1274 -5.1802 -8.1553 C 0 0 0 0 0 0 -0.0289 -5.6322 -9.4590 C 0 0 0 0 0 0 0.4928 -6.8689 -9.8883 C 0 0 0 0 0 0 1.1871 -7.7051 -9.0263 C 0 0 0 0 0 0 -0.5408 -5.8979 -11.6134 C 0 0 0 0 0 0 -0.6679 -5.0556 -10.5611 N 0 0 0 0 0 0 -1.1421 -4.1591 -10.5590 H 0 0 0 0 0 0 -1.0369 -5.6591 -12.8342 N 0 0 0 0 0 0 2.3467 5.3585 -0.3705 H 0 0 0 0 0 0 3.6864 4.3125 0.0841 H 0 0 0 0 0 0 3.0177 4.2550 -1.5651 H 0 0 0 0 0 0 0.3369 1.4812 0.7926 H 0 0 0 0 0 0 0.8598 -0.9578 0.7920 H 0 0 0 0 0 0 4.6607 -0.1419 -1.0619 H 0 0 0 0 0 0 4.1635 2.2736 -1.0658 H 0 0 0 0 0 0 0.4932 -3.4028 -0.8479 H 0 0 0 0 0 0 -0.5321 -4.1290 -3.0017 H 0 0 0 0 0 0 3.2109 -3.3751 -5.0252 H 0 0 0 0 0 0 4.2254 -2.6477 -2.8620 H 0 0 0 0 0 0 -0.4280 -4.2153 -5.3965 H 0 0 0 0 0 0 0.9495 -3.5209 -6.2213 H 0 0 0 0 0 0 2.7371 -6.1817 -4.8745 H 0 0 0 0 0 0 1.2422 -6.3305 -3.9740 H 0 0 0 0 0 0 2.1663 -8.5519 -4.5994 H 0 0 0 0 0 0 0.5513 -8.2816 -5.2169 H 0 0 0 0 0 0 3.1500 -7.9691 -6.7926 H 0 0 0 0 0 0 1.9404 -9.2238 -7.0089 H 0 0 0 0 0 0 -0.2947 -4.2357 -7.8562 H 0 0 0 0 0 0 1.5871 -8.6590 -9.3353 H 0 0 0 0 0 0 -0.9358 -6.2973 -13.6107 H 0 0 0 0 0 0 -1.5484 -4.8123 -13.0400 H 0 0 0 0 0 0 0.1565 -7.0020 -11.2373 N 0 3 0 0 0 0 0.3930 -7.7891 -11.8259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 56 2 0 0 0 30 31 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC00598221 > 36.3962 > 6.44363e-05 > 1 > ZINC00598221-17 $$$$ ZINC00599266 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -8.0384 10.7555 1.8431 C 0 0 0 0 0 0 -8.1161 9.4447 2.6304 C 0 0 0 0 0 0 -6.9266 8.7060 2.4218 O 0 0 0 0 0 0 -6.7672 7.5113 3.0324 C 0 0 0 0 0 0 -7.6321 7.0021 3.7499 O 0 0 0 0 0 0 -5.4418 6.8827 2.7216 C 0 0 0 0 0 0 -5.2609 5.4765 2.5647 C 0 0 0 0 0 0 -6.3212 4.5329 2.6063 C 0 0 0 0 0 0 -6.0723 3.1600 2.4281 C 0 0 0 0 0 0 -4.7616 2.7037 2.2141 C 0 0 0 0 0 0 -3.6912 3.6189 2.1828 C 0 0 0 0 0 0 -3.9441 5.0065 2.3356 C 0 0 0 0 0 0 -2.8897 5.9307 2.2379 C 0 0 0 0 0 0 -3.1710 7.2885 2.3932 C 0 0 0 0 0 0 -4.4031 7.7471 2.6317 N 0 0 0 0 0 0 -2.4192 3.1412 1.9725 O 0 0 0 0 0 0 -1.6021 2.9520 3.0359 C 0 0 0 0 0 0 -1.9355 3.1349 4.2072 O 0 0 0 0 0 0 -0.2331 2.4956 2.6446 C 0 0 0 0 0 0 0.1230 2.2552 1.2943 C 0 0 0 0 0 0 1.4243 1.8294 0.9602 C 0 0 0 0 0 0 2.3763 1.6304 1.9792 C 0 0 0 0 0 0 2.0440 1.8838 3.3261 C 0 0 0 0 0 0 0.7417 2.3083 3.6525 C 0 0 0 0 0 0 3.7063 1.2036 1.6189 N 0 0 0 0 0 0 4.3361 0.1692 2.2124 C 0 0 0 0 0 0 5.6058 -0.0897 1.8942 N 0 0 0 0 0 0 -7.9279 10.5659 0.7753 H 0 0 0 0 0 0 -8.9415 11.3487 1.9864 H 0 0 0 0 0 0 -7.1883 11.3564 2.1673 H 0 0 0 0 0 0 -8.9781 8.8604 2.3052 H 0 0 0 0 0 0 -8.2414 9.6521 3.6943 H 0 0 0 0 0 0 -7.3464 4.8329 2.7653 H 0 0 0 0 0 0 -6.8923 2.4547 2.4599 H 0 0 0 0 0 0 -4.5791 1.6472 2.0843 H 0 0 0 0 0 0 -1.8771 5.6239 2.0438 H 0 0 0 0 0 0 -2.3860 8.0281 2.3261 H 0 0 0 0 0 0 -0.5972 2.3974 0.4998 H 0 0 0 0 0 0 1.6684 1.6549 -0.0785 H 0 0 0 0 0 0 2.7748 1.7794 4.1162 H 0 0 0 0 0 0 0.4908 2.5057 4.6871 H 0 0 0 0 0 0 4.0754 1.5150 0.7312 H 0 0 0 0 0 0 4.1863 -1.4008 3.5631 H 0 0 0 0 0 0 6.1341 0.5213 1.2835 H 0 0 0 0 0 0 6.1131 -0.8709 2.2877 H 0 0 0 0 0 0 3.7320 -0.6258 3.1008 N 0 3 0 0 0 0 2.7561 -0.4658 3.3256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 46 2 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00599266 > -22.2529 > 4.22563e-05 > 1 > ZINC00599266-18 $$$$ ZINC00599267 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.7454 13.2287 -1.3003 C 0 0 0 0 0 0 -3.3590 11.9087 -1.7818 C 0 0 0 0 0 0 -3.6677 11.9334 -3.2860 C 0 0 0 0 0 0 -2.4273 10.8736 -1.5047 O 0 0 0 0 0 0 -2.8450 9.6370 -1.1373 C 0 0 0 0 0 0 -4.0338 9.3141 -1.0708 O 0 0 0 0 0 0 -1.6993 8.7143 -0.8508 C 0 0 0 0 0 0 -1.7122 7.3272 -1.1823 C 0 0 0 0 0 0 -2.7700 6.6918 -1.8847 C 0 0 0 0 0 0 -2.7097 5.3206 -2.1926 C 0 0 0 0 0 0 -1.5983 4.5584 -1.7981 C 0 0 0 0 0 0 -0.5428 5.1632 -1.0878 C 0 0 0 0 0 0 -0.5900 6.5516 -0.8000 C 0 0 0 0 0 0 0.4898 7.1750 -0.1512 C 0 0 0 0 0 0 0.4124 8.5421 0.1178 C 0 0 0 0 0 0 -0.6475 9.2841 -0.2159 N 0 0 0 0 0 0 0.5310 4.3901 -0.7143 O 0 0 0 0 0 0 0.5887 3.9093 0.5506 C 0 0 0 0 0 0 -0.2907 4.0764 1.3962 O 0 0 0 0 0 0 1.8446 3.1466 0.8270 C 0 0 0 0 0 0 2.8302 2.9328 -0.1684 C 0 0 0 0 0 0 4.0048 2.2125 0.1277 C 0 0 0 0 0 0 4.1957 1.6909 1.4222 C 0 0 0 0 0 0 3.2338 1.9113 2.4297 C 0 0 0 0 0 0 2.0623 2.6312 2.1263 C 0 0 0 0 0 0 5.4079 0.9643 1.7109 N 0 0 0 0 0 0 5.4200 -0.2429 2.3120 C 0 0 0 0 0 0 4.3013 -0.9234 2.5799 N 0 0 0 0 0 0 -1.8074 13.4415 -1.8142 H 0 0 0 0 0 0 -3.4222 14.0649 -1.4769 H 0 0 0 0 0 0 -2.5367 13.1929 -0.2306 H 0 0 0 0 0 0 -4.2851 11.7474 -1.2272 H 0 0 0 0 0 0 -4.1191 10.9953 -3.6098 H 0 0 0 0 0 0 -4.3674 12.7337 -3.5281 H 0 0 0 0 0 0 -2.7632 12.0903 -3.8743 H 0 0 0 0 0 0 -3.6447 7.2346 -2.2115 H 0 0 0 0 0 0 -3.5233 4.8526 -2.7310 H 0 0 0 0 0 0 -1.5632 3.5049 -2.0336 H 0 0 0 0 0 0 1.3722 6.6327 0.1392 H 0 0 0 0 0 0 1.2222 9.0553 0.6162 H 0 0 0 0 0 0 2.6973 3.3212 -1.1692 H 0 0 0 0 0 0 4.7403 2.0657 -0.6511 H 0 0 0 0 0 0 3.3844 1.5569 3.4401 H 0 0 0 0 0 0 1.3275 2.8021 2.9030 H 0 0 0 0 0 0 6.2487 1.2404 1.2229 H 0 0 0 0 0 0 6.6541 -1.7104 3.0661 H 0 0 0 0 0 0 3.4065 -0.5342 2.3034 H 0 0 0 0 0 0 4.2863 -1.8247 3.0363 H 0 0 0 0 0 0 6.5892 -0.7956 2.6404 N 0 3 0 0 0 0 7.4620 -0.2945 2.5284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 49 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00599267 > -22.36 > 6.84439e-05 > 1 > ZINC00599267-19 $$$$ ZINC00599268 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.0872 15.8307 -1.7152 C 0 0 0 0 0 0 -3.1547 15.4505 -2.5514 C 0 0 0 0 0 0 -3.6683 14.1401 -2.4871 C 0 0 0 0 0 0 -3.1132 13.2030 -1.5908 C 0 0 0 0 0 0 -2.0486 13.5910 -0.7483 C 0 0 0 0 0 0 -1.5349 14.9012 -0.8129 C 0 0 0 0 0 0 -3.6879 11.8003 -1.5145 C 0 0 0 0 0 0 -2.7006 10.8290 -1.2189 O 0 0 0 0 0 0 -3.0524 9.5334 -1.1142 C 0 0 0 0 0 0 -4.2014 9.1289 -1.3094 O 0 0 0 0 0 0 -1.8907 8.6576 -0.7532 C 0 0 0 0 0 0 -1.7226 7.3344 -1.2581 C 0 0 0 0 0 0 -2.5890 6.7351 -2.2101 C 0 0 0 0 0 0 -2.3540 5.4294 -2.6775 C 0 0 0 0 0 0 -1.2566 4.6964 -2.1976 C 0 0 0 0 0 0 -0.3910 5.2641 -1.2422 C 0 0 0 0 0 0 -0.6116 6.5904 -0.7897 C 0 0 0 0 0 0 0.2860 7.1869 0.1126 C 0 0 0 0 0 0 0.0409 8.4928 0.5389 C 0 0 0 0 0 0 -1.0137 9.2009 0.1245 N 0 0 0 0 0 0 0.6743 4.5208 -0.7914 O 0 0 0 0 0 0 0.5698 3.8690 0.3912 C 0 0 0 0 0 0 -0.4464 3.8537 1.0867 O 0 0 0 0 0 0 1.8283 3.1611 0.7791 C 0 0 0 0 0 0 2.9774 3.1597 -0.0500 C 0 0 0 0 0 0 4.1490 2.4853 0.3483 C 0 0 0 0 0 0 4.1742 1.7970 1.5771 C 0 0 0 0 0 0 3.0458 1.8047 2.4229 C 0 0 0 0 0 0 1.8785 2.4800 2.0180 C 0 0 0 0 0 0 5.3846 1.1199 1.9738 N 0 0 0 0 0 0 5.4088 -0.1577 2.4051 C 0 0 0 0 0 0 4.3280 -0.9436 2.3844 N 0 0 0 0 0 0 -1.6939 16.8361 -1.7639 H 0 0 0 0 0 0 -3.5808 16.1652 -3.2408 H 0 0 0 0 0 0 -4.4903 13.8573 -3.1289 H 0 0 0 0 0 0 -1.6221 12.8826 -0.0519 H 0 0 0 0 0 0 -0.7181 15.1930 -0.1686 H 0 0 0 0 0 0 -4.1658 11.5560 -2.4644 H 0 0 0 0 0 0 -4.4622 11.7828 -0.7462 H 0 0 0 0 0 0 -3.4446 7.2576 -2.6118 H 0 0 0 0 0 0 -3.0223 4.9887 -3.4054 H 0 0 0 0 0 0 -1.0870 3.6924 -2.5579 H 0 0 0 0 0 0 1.1551 6.6700 0.4795 H 0 0 0 0 0 0 0.7082 8.9832 1.2331 H 0 0 0 0 0 0 2.9738 3.6782 -0.9995 H 0 0 0 0 0 0 5.0113 2.5021 -0.3039 H 0 0 0 0 0 0 3.0623 1.3195 3.3891 H 0 0 0 0 0 0 1.0151 2.4874 2.6714 H 0 0 0 0 0 0 6.2648 1.5195 1.6788 H 0 0 0 0 0 0 6.6327 -1.6317 3.1632 H 0 0 0 0 0 0 3.4582 -0.5801 2.0104 H 0 0 0 0 0 0 4.3212 -1.9002 2.7096 H 0 0 0 0 0 0 6.5548 -0.6716 2.8557 N 0 3 0 0 0 0 7.3850 -0.1019 2.9627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 53 2 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00599268 > -16.9414 > 0.000119254 > 1 > ZINC00599268-20 $$$$ ZINC00599926 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.8804 1.3595 0.1083 C 0 0 0 0 0 0 -1.0009 2.7605 0.0275 C 0 0 0 0 0 0 0.1521 3.5697 0.0366 C 0 0 0 0 0 0 1.4298 2.9796 0.1265 C 0 0 0 0 0 0 2.5870 3.7851 0.1360 C 0 0 0 0 0 0 3.8644 3.1933 0.2264 C 0 0 0 0 0 0 3.9813 1.7900 0.3083 C 0 0 0 0 0 0 2.8285 0.9810 0.2987 C 0 0 0 0 0 0 1.5509 1.5701 0.2080 C 0 0 0 0 0 0 0.3933 0.7647 0.1985 C 0 0 0 0 0 0 5.1071 4.0640 0.2427 C 0 0 0 0 0 0 5.4889 4.5050 1.6598 C 0 0 0 0 0 0 6.6601 5.3117 1.5809 O 0 0 0 0 0 0 7.1763 5.8266 2.7191 C 0 0 0 0 0 0 6.5752 5.5442 3.8873 N 0 0 0 0 0 0 7.0775 6.0513 5.0311 C 0 0 0 0 0 0 8.2328 6.8655 4.9700 C 0 0 0 0 0 0 8.7682 7.0747 3.6717 C 0 0 0 0 0 0 8.2652 6.5714 2.5121 N 0 0 0 0 0 0 9.8820 7.8697 3.8514 N 0 0 0 0 0 0 9.9125 8.1333 5.2072 C 0 0 0 0 0 0 8.9906 7.5372 5.9181 N 0 0 0 0 0 0 10.7767 8.4257 2.7859 C 0 0 2 0 0 0 10.1807 9.2150 2.3247 H 0 0 0 0 0 0 11.2714 7.3477 1.7935 C 0 0 2 0 0 0 10.8556 6.3702 2.0379 H 0 0 0 0 0 0 12.7921 7.3652 1.9767 C 0 0 2 0 0 0 13.2093 6.3578 1.9324 H 0 0 0 0 0 0 13.0013 8.0092 3.3522 C 0 0 1 0 0 0 13.9477 8.5507 3.3935 H 0 0 0 0 0 0 11.9126 8.9283 3.4269 O 0 0 0 0 0 0 12.9650 6.9782 4.5032 C 0 0 0 0 0 0 13.2990 7.6117 5.7222 O 0 0 0 0 0 0 13.4238 8.1499 0.9586 O 0 0 0 0 0 0 11.0352 7.6798 0.4426 O 0 0 0 0 0 0 6.4571 5.7628 6.1804 N 0 0 0 0 0 0 -1.7655 0.7401 0.1010 H 0 0 0 0 0 0 -1.9782 3.2156 -0.0418 H 0 0 0 0 0 0 0.0513 4.6434 -0.0260 H 0 0 0 0 0 0 2.4960 4.8601 0.0757 H 0 0 0 0 0 0 4.9555 1.3283 0.3802 H 0 0 0 0 0 0 2.9303 -0.0924 0.3616 H 0 0 0 0 0 0 0.4772 -0.3104 0.2600 H 0 0 0 0 0 0 5.9364 3.5197 -0.2103 H 0 0 0 0 0 0 4.9406 4.9409 -0.3841 H 0 0 0 0 0 0 4.6684 5.0703 2.1054 H 0 0 0 0 0 0 5.6739 3.6287 2.2836 H 0 0 0 0 0 0 10.6628 8.7743 5.6567 H 0 0 0 0 0 0 12.0060 6.4678 4.5838 H 0 0 0 0 0 0 13.7096 6.2018 4.3224 H 0 0 0 0 0 0 13.2362 6.9829 6.4270 H 0 0 0 0 0 0 14.3263 8.3003 1.2042 H 0 0 0 0 0 0 11.8671 8.0811 0.1869 H 0 0 0 0 0 0 6.8228 6.1630 7.0323 H 0 0 0 0 0 0 5.6260 5.1941 6.1729 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 34 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 M END > ZINC00599926 > 23_S_31_20_25_24 > 25_S_35_23_27_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 > 25.8421 > 7.44809e-05 > 1 > 23_S_31_20_25_24 > 25_S_35_23_27_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 > 23_S_31_20_25_24 > 25_S_35_23_27_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 > ZINC00599926-21 $$$$ ZINC00600179 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0722 -4.9337 -2.3905 C 0 0 0 0 0 0 0.6056 -4.2452 -1.1849 C 0 0 0 0 0 0 2.0902 -4.6634 -1.1405 C 0 0 0 0 0 0 -0.1009 -4.6967 0.1103 C 0 0 0 0 0 0 0.5080 -2.7071 -1.3145 C 0 0 0 0 0 0 -0.0484 -2.1702 -2.2744 O 0 0 0 0 0 0 1.0919 -2.0584 -0.2782 O 0 0 0 0 0 0 1.0855 -0.6864 -0.2128 C 0 0 0 0 0 0 -0.1191 0.0482 -0.1306 C 0 0 0 0 0 0 -0.0902 1.4528 -0.0338 C 0 0 0 0 0 0 1.1433 2.1360 -0.0076 C 0 0 0 0 0 0 2.3470 1.4040 -0.0734 C 0 0 0 0 0 0 2.3164 -0.0007 -0.1713 C 0 0 0 0 0 0 1.1750 3.6480 0.0989 C 0 0 0 0 0 0 1.2102 4.1161 1.5596 C 0 0 0 0 0 0 1.2415 5.5659 1.6693 N 0 0 0 0 0 0 1.2812 6.2838 2.8293 C 0 0 0 0 0 0 1.2993 5.6118 4.0313 N 0 0 0 0 0 0 1.3368 6.3177 5.1135 C 0 0 0 0 0 0 1.3581 7.6678 5.0822 N 0 0 0 0 0 0 1.3387 8.3101 3.8441 C 0 0 0 0 0 0 1.2999 7.6014 2.7078 N 0 0 0 0 0 0 1.3651 9.6258 4.0465 N 0 0 0 0 0 0 1.3989 9.6989 5.4078 C 0 0 0 0 0 0 1.3972 8.5677 6.1018 N 0 0 0 0 0 0 1.4360 10.9997 6.0723 C 0 0 0 0 0 0 1.4450 12.2780 5.5849 C 0 0 0 0 0 0 1.4862 13.1449 6.7132 C 0 0 0 0 0 0 1.4994 12.3303 7.8099 C 0 0 0 0 0 0 1.4693 11.0209 7.4376 O 0 0 0 0 0 0 1.3550 5.6852 6.2936 N 0 0 0 0 0 0 0.3981 -4.6448 -3.3317 H 0 0 0 0 0 0 -0.0131 -6.0197 -2.3162 H 0 0 0 0 0 0 -1.1282 -4.6682 -2.4605 H 0 0 0 0 0 0 2.6035 -4.2493 -0.2716 H 0 0 0 0 0 0 2.1949 -5.7475 -1.0908 H 0 0 0 0 0 0 2.6247 -4.3239 -2.0290 H 0 0 0 0 0 0 -1.1458 -4.3830 0.1226 H 0 0 0 0 0 0 -0.0847 -5.7821 0.2125 H 0 0 0 0 0 0 0.3756 -4.2816 0.9995 H 0 0 0 0 0 0 -1.0688 -0.4664 -0.1498 H 0 0 0 0 0 0 -1.0195 2.0013 0.0211 H 0 0 0 0 0 0 3.2983 1.9156 -0.0470 H 0 0 0 0 0 0 3.2417 -0.5557 -0.2175 H 0 0 0 0 0 0 2.0470 4.0217 -0.4400 H 0 0 0 0 0 0 0.2997 4.0560 -0.4088 H 0 0 0 0 0 0 0.3366 3.7413 2.0952 H 0 0 0 0 0 0 2.0863 3.7058 2.0642 H 0 0 0 0 0 0 1.2274 6.1179 0.8252 H 0 0 0 0 0 0 1.4240 12.5400 4.5372 H 0 0 0 0 0 0 1.5039 14.2252 6.7212 H 0 0 0 0 0 0 1.5279 12.5048 8.8762 H 0 0 0 0 0 0 1.3370 4.6813 6.3604 H 0 0 0 0 0 0 1.3821 6.2388 7.1392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00600179 > -77.1223 > 6.37695e-05 > 1 > ZINC00600179-22 $$$$ ZINC00600823 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.4341 1.5233 6.3206 C 0 0 0 0 0 0 -2.3826 0.3281 5.5775 C 0 0 0 0 0 0 -1.5576 0.2406 4.4392 C 0 0 0 0 0 0 -0.7800 1.3482 4.0412 C 0 0 0 0 0 0 -0.8358 2.5449 4.7859 C 0 0 0 0 0 0 -1.6610 2.6317 5.9241 C 0 0 0 0 0 0 0.1048 1.2553 2.8132 C 0 0 0 0 0 0 -0.6419 1.6592 1.5341 C 0 0 0 0 0 0 0.2410 1.5710 0.2806 C 0 0 0 0 0 0 -0.4987 1.9806 -0.9878 C 0 0 0 0 0 0 -1.6800 1.1439 -1.4900 C 0 0 0 0 0 0 -1.2484 1.4437 -2.9374 C 0 0 0 0 0 0 0.1468 1.7438 -2.3564 C 0 0 0 0 0 0 -1.9784 2.5175 -3.7651 C 0 0 1 0 0 0 -2.0415 3.4290 -3.1686 H 0 0 0 0 0 0 -1.1746 2.8495 -5.0421 C 0 0 0 0 0 0 -1.6368 4.0626 -5.7026 N 0 0 0 0 0 0 -1.2242 4.5166 -6.8967 C 0 0 0 0 0 0 -1.5834 5.8196 -7.2774 C 0 0 0 0 0 0 -1.0772 6.2417 -8.5295 C 0 0 0 0 0 0 -0.3242 5.4377 -9.2967 N 0 0 0 0 0 0 -0.0879 4.2349 -8.8190 C 0 0 0 0 0 0 -0.4811 3.7186 -7.6718 N 0 0 0 0 0 0 0.6620 3.4240 -9.6078 N 0 0 0 0 0 0 -1.4488 7.8259 -9.1140 Cl 0 0 0 0 0 0 -2.3747 6.5911 -6.4952 N 0 0 0 0 0 0 -3.4159 2.0817 -4.1406 C 0 0 0 0 0 0 -4.3014 2.1698 -3.0403 O 0 0 0 0 0 0 -3.0676 1.5905 7.1931 H 0 0 0 0 0 0 -2.9774 -0.5217 5.8794 H 0 0 0 0 0 0 -1.5260 -0.6782 3.8714 H 0 0 0 0 0 0 -0.2484 3.4005 4.4854 H 0 0 0 0 0 0 -1.7019 3.5497 6.4921 H 0 0 0 0 0 0 0.4810 0.2354 2.7224 H 0 0 0 0 0 0 0.9792 1.8918 2.9549 H 0 0 0 0 0 0 -1.0204 2.6766 1.6410 H 0 0 0 0 0 0 -1.5167 1.0195 1.4097 H 0 0 0 0 0 0 0.6173 0.5524 0.1776 H 0 0 0 0 0 0 1.1196 2.2038 0.4115 H 0 0 0 0 0 0 -0.8160 3.0242 -0.9287 H 0 0 0 0 0 0 -1.5897 0.0868 -1.2342 H 0 0 0 0 0 0 -2.6519 1.5360 -1.1914 H 0 0 0 0 0 0 -1.2047 0.5072 -3.4954 H 0 0 0 0 0 0 0.6525 2.6216 -2.7588 H 0 0 0 0 0 0 0.8032 0.8716 -2.3695 H 0 0 0 0 0 0 -0.1199 2.9924 -4.8091 H 0 0 0 0 0 0 -1.2205 2.0125 -5.7408 H 0 0 0 0 0 0 -1.9364 4.8305 -5.1185 H 0 0 0 0 0 0 1.1577 3.8525 -10.3718 H 0 0 0 0 0 0 1.0409 2.5936 -9.1836 H 0 0 0 0 0 0 -3.1197 6.1119 -6.0073 H 0 0 0 0 0 0 -2.6742 7.4716 -6.8973 H 0 0 0 0 0 0 -3.8162 2.7195 -4.9295 H 0 0 0 0 0 0 -3.4153 1.0647 -4.5350 H 0 0 0 0 0 0 -5.1458 1.8313 -3.2982 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC00600823 > 14_S_27_16_12_15 > -101.766 > 6.6986e-05 > 1 > 14_S_27_16_12_15 > 14_S_27_16_12_15 > ZINC00600823-23 $$$$ ZINC00602537 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4264 3.1928 -6.5668 C 0 0 0 0 0 0 0.6434 3.0105 -5.4155 C 0 0 0 0 0 0 0.1326 1.7280 -5.1429 C 0 0 0 0 0 0 0.4272 0.6852 -6.0426 C 0 0 0 0 0 0 1.1786 0.8563 -7.1465 N 0 0 0 0 0 0 1.6645 2.0860 -7.3993 C 0 0 0 0 0 0 -0.7206 1.4710 -3.9136 C 0 0 0 0 0 0 0.1209 1.0579 -2.6943 C 0 0 0 0 0 0 -0.7112 0.8689 -1.4136 C 0 0 2 0 0 0 -1.2854 1.7754 -1.2138 H 0 0 0 0 0 0 0.1610 0.5359 -0.1952 C 0 0 0 0 0 0 -0.6579 0.6453 0.9619 O 0 0 0 0 0 0 -0.0860 0.4032 2.1917 C 0 0 0 0 0 0 1.2640 0.0275 2.3857 C 0 0 0 0 0 0 1.7560 -0.1982 3.6855 C 0 0 0 0 0 0 0.9290 -0.0613 4.8228 C 0 0 0 0 0 0 -0.4213 0.3231 4.6230 C 0 0 0 0 0 0 -0.9131 0.5470 3.3214 C 0 0 0 0 0 0 -1.5061 0.5568 5.9502 Cl 0 0 0 0 0 0 1.5023 -0.3253 6.1581 C 0 0 0 0 0 0 0.9364 -1.2516 7.0591 C 0 0 0 0 0 0 1.5527 -1.4601 8.3083 C 0 0 0 0 0 0 2.7193 -0.7386 8.6058 C 0 0 0 0 0 0 3.2308 0.1493 7.6443 C 0 0 0 0 0 0 2.6385 0.3496 6.4450 N 0 0 0 0 0 0 3.5453 -0.9609 10.1718 S 0 0 0 0 0 0 4.0401 -2.3393 10.2683 O 0 0 0 0 0 0 4.4289 0.1876 10.4044 O 0 0 0 0 0 0 2.2860 -0.8169 11.3038 N 0 0 0 0 0 0 -1.5930 -0.2174 -1.6048 O 0 0 0 0 0 0 1.8375 4.1605 -6.8119 H 0 0 0 0 0 0 0.4412 3.8404 -4.7542 H 0 0 0 0 0 0 0.0540 -0.3138 -5.8699 H 0 0 0 0 0 0 2.2623 2.1913 -8.2926 H 0 0 0 0 0 0 -1.4501 0.6925 -4.1436 H 0 0 0 0 0 0 -1.2974 2.3680 -3.6853 H 0 0 0 0 0 0 0.8747 1.8253 -2.5139 H 0 0 0 0 0 0 0.6677 0.1406 -2.9182 H 0 0 0 0 0 0 0.5931 -0.4624 -0.2894 H 0 0 0 0 0 0 0.9797 1.2541 -0.1238 H 0 0 0 0 0 0 1.9463 -0.0943 1.5580 H 0 0 0 0 0 0 2.7903 -0.4811 3.8207 H 0 0 0 0 0 0 -1.9436 0.8415 3.1895 H 0 0 0 0 0 0 0.0381 -1.7915 6.7970 H 0 0 0 0 0 0 1.1423 -2.1588 9.0227 H 0 0 0 0 0 0 4.1325 0.7134 7.8317 H 0 0 0 0 0 0 2.0725 0.1703 11.4290 H 0 0 0 0 0 0 2.6063 -1.2215 12.1816 H 0 0 0 0 0 0 -2.0134 -0.3885 -0.7724 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00602537 > 9_R_30_11_8_10 > -53.71 > 9.21671e-05 > 1 > 9_R_30_11_8_10 > 9_R_30_11_8_10 > ZINC00602537-24 $$$$ ZINC00605224 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.5425 -3.3503 -4.0541 C 0 0 0 0 0 0 3.1040 -2.9126 -2.8380 C 0 0 0 0 0 0 2.3369 -2.9674 -1.6576 C 0 0 0 0 0 0 1.0131 -3.4492 -1.6846 C 0 0 0 0 0 0 0.4547 -3.8872 -2.9023 C 0 0 0 0 0 0 1.2183 -3.8382 -4.0885 C 0 0 0 0 0 0 0.6219 -4.3184 -5.4039 C 0 0 0 0 0 0 1.0926 -5.6092 -5.9276 N 0 0 0 0 0 0 1.8383 -6.4580 -4.9871 C 0 0 0 0 0 0 1.8009 -7.9390 -5.3661 C 0 0 0 0 0 0 2.2506 -8.1097 -6.8126 C 0 0 0 0 0 0 1.4529 -7.1957 -7.7231 C 0 0 0 0 0 0 0.8940 -5.9830 -7.2244 C 0 0 0 0 0 0 0.1220 -5.1850 -8.1067 C 0 0 0 0 0 0 -0.0566 -5.5877 -9.4420 C 0 0 0 0 0 0 0.5146 -6.7899 -9.9489 C 0 0 0 0 0 0 1.2687 -7.5854 -9.0678 C 0 0 0 0 0 0 0.2028 -6.9717 -11.2871 N 0 0 0 0 0 0 -0.5315 -5.9030 -11.5463 C 0 0 0 0 0 0 -0.7293 -5.0538 -10.5324 N 0 0 0 0 0 0 -1.2630 -4.2043 -10.5766 H 0 0 0 0 0 0 -1.0817 -5.6395 -12.7761 N 0 0 0 0 0 0 3.0335 -2.3736 -0.1189 S 0 0 0 0 0 0 4.4991 -2.4743 -0.2114 O 0 0 0 0 0 0 2.3112 -3.0184 0.9896 O 0 0 0 0 0 0 2.5979 -0.6364 -0.1267 C 0 0 0 0 0 0 1.3573 -0.2253 0.3993 C 0 0 0 0 0 0 1.0032 1.1381 0.3631 C 0 0 0 0 0 0 1.8864 2.0819 -0.1979 C 0 0 0 0 0 0 3.1269 1.6669 -0.7257 C 0 0 0 0 0 0 3.4827 0.3033 -0.6928 C 0 0 0 0 0 0 1.5291 3.3959 -0.2254 O 0 0 0 0 0 0 3.1291 -3.3254 -4.9618 H 0 0 0 0 0 0 4.1195 -2.5449 -2.8022 H 0 0 0 0 0 0 0.4379 -3.4885 -0.7705 H 0 0 0 0 0 0 -0.5559 -4.2695 -2.9228 H 0 0 0 0 0 0 -0.4642 -4.3593 -5.3097 H 0 0 0 0 0 0 0.8414 -3.5380 -6.1331 H 0 0 0 0 0 0 2.8725 -6.1132 -4.9510 H 0 0 0 0 0 0 1.4361 -6.3630 -3.9781 H 0 0 0 0 0 0 2.4307 -8.5238 -4.6953 H 0 0 0 0 0 0 0.7836 -8.3158 -5.2524 H 0 0 0 0 0 0 3.3070 -7.8580 -6.9106 H 0 0 0 0 0 0 2.1343 -9.1494 -7.1195 H 0 0 0 0 0 0 -0.3460 -4.2716 -7.7854 H 0 0 0 0 0 0 1.6967 -8.5013 -9.4417 H 0 0 0 0 0 0 -0.9214 -6.2957 -13.5275 H 0 0 0 0 0 0 -1.6457 -4.8330 -12.9891 H 0 0 0 0 0 0 0.6883 -0.9552 0.8319 H 0 0 0 0 0 0 0.0551 1.4612 0.7687 H 0 0 0 0 0 0 3.8122 2.3820 -1.1567 H 0 0 0 0 0 0 4.4310 -0.0270 -1.0917 H 0 0 0 0 0 0 2.1916 3.9721 -0.5746 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00605224 > -29.8656 > 8.2285e-05 > 1 > ZINC00605224-25 $$$$ ZINC00605224 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 2.5468 -3.2948 -4.1263 C 0 0 0 0 0 0 3.1148 -2.8647 -2.9103 C 0 0 0 0 0 0 2.3561 -2.9306 -1.7250 C 0 0 0 0 0 0 1.0309 -3.4083 -1.7487 C 0 0 0 0 0 0 0.4648 -3.8370 -2.9660 C 0 0 0 0 0 0 1.2231 -3.7855 -4.1559 C 0 0 0 0 0 0 0.6240 -4.2746 -5.4664 C 0 0 0 0 0 0 1.0604 -5.5928 -5.9572 N 0 0 0 0 0 0 1.7700 -6.4307 -4.9778 C 0 0 0 0 0 0 1.7382 -7.9167 -5.3313 C 0 0 0 0 0 0 2.2181 -8.1093 -6.7644 C 0 0 0 0 0 0 1.4270 -7.2238 -7.7114 C 0 0 0 0 0 0 0.8664 -5.9961 -7.2475 C 0 0 0 0 0 0 0.0962 -5.2032 -8.1409 C 0 0 0 0 0 0 -0.0588 -5.6560 -9.4444 C 0 0 0 0 0 0 0.5157 -6.8635 -9.8890 C 0 0 0 0 0 0 1.2642 -7.6687 -9.0429 C 0 0 0 0 0 0 -0.5922 -5.9362 -11.5918 C 0 0 0 0 0 0 -0.7432 -5.1061 -10.5329 N 0 0 0 0 0 0 -1.2607 -4.2341 -10.5181 H 0 0 0 0 0 0 -1.1194 -5.7162 -12.8031 N 0 0 0 0 0 0 3.0713 -2.3761 -0.1802 S 0 0 0 0 0 0 4.5350 -2.4706 -0.3017 O 0 0 0 0 0 0 2.3674 -3.0629 0.9144 O 0 0 0 0 0 0 2.6274 -0.6418 -0.1253 C 0 0 0 0 0 0 1.3742 -0.2598 0.3927 C 0 0 0 0 0 0 1.0115 1.1017 0.4039 C 0 0 0 0 0 0 1.8996 2.0729 -0.0994 C 0 0 0 0 0 0 3.1538 1.6873 -0.6171 C 0 0 0 0 0 0 3.5175 0.3255 -0.6340 C 0 0 0 0 0 0 1.5330 3.3843 -0.0807 O 0 0 0 0 0 0 3.1327 -3.2624 -5.0338 H 0 0 0 0 0 0 4.1314 -2.4991 -2.8755 H 0 0 0 0 0 0 0.4629 -3.4559 -0.8301 H 0 0 0 0 0 0 -0.5463 -4.2185 -2.9787 H 0 0 0 0 0 0 -0.4633 -4.2792 -5.3750 H 0 0 0 0 0 0 0.8708 -3.5150 -6.2092 H 0 0 0 0 0 0 2.8045 -6.0904 -4.9081 H 0 0 0 0 0 0 1.3340 -6.3181 -3.9843 H 0 0 0 0 0 0 2.3563 -8.4876 -4.6371 H 0 0 0 0 0 0 0.7200 -8.2945 -5.2269 H 0 0 0 0 0 0 3.2739 -7.8466 -6.8427 H 0 0 0 0 0 0 2.1239 -9.1583 -7.0464 H 0 0 0 0 0 0 -0.3667 -4.2820 -7.8299 H 0 0 0 0 0 0 1.7056 -8.6002 -9.3637 H 0 0 0 0 0 0 -1.0001 -6.3450 -13.5846 H 0 0 0 0 0 0 -1.6753 -4.8947 -12.9958 H 0 0 0 0 0 0 0.7025 -1.0098 0.7847 H 0 0 0 0 0 0 0.0539 1.4032 0.8044 H 0 0 0 0 0 0 3.8432 2.4245 -1.0023 H 0 0 0 0 0 0 4.4769 0.0185 -1.0249 H 0 0 0 0 0 0 2.2148 3.9862 -0.3376 H 0 0 0 0 0 0 0.1644 -7.0065 -11.2331 N 0 3 0 0 0 0 0.4295 -7.7782 -11.8298 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 53 2 0 0 0 19 20 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00605224 > 29.8298 > 9.04614e-05 > 1 > ZINC00605224-26 $$$$ ZINC00605331 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -13.8243 8.3763 -6.1038 C 0 0 0 0 0 0 -12.9257 6.1251 -6.4827 C 0 0 0 0 0 0 -11.3860 8.0350 -6.0884 C 0 0 0 0 0 0 -10.2130 7.2835 -5.4291 C 0 0 0 0 0 0 -8.6667 8.1833 -5.7102 S 0 0 0 0 0 0 -7.3749 7.4189 -4.7754 C 0 0 0 0 0 0 -6.2593 8.1935 -4.4045 C 0 0 0 0 0 0 -5.2079 7.6158 -3.6667 C 0 0 0 0 0 0 -5.2646 6.2589 -3.2884 C 0 0 0 0 0 0 -6.3770 5.4782 -3.6807 C 0 0 0 0 0 0 -7.4316 6.0559 -4.4164 C 0 0 0 0 0 0 -4.2082 5.7173 -2.5945 O 0 0 0 0 0 0 -4.3823 5.2051 -1.3502 C 0 0 0 0 0 0 -5.4613 5.1831 -0.7557 O 0 0 0 0 0 0 -3.1173 4.6651 -0.7599 C 0 0 0 0 0 0 -3.1533 4.0869 0.5310 C 0 0 0 0 0 0 -1.9877 3.5583 1.1200 C 0 0 0 0 0 0 -0.7663 3.6181 0.4220 C 0 0 0 0 0 0 -0.7119 4.1802 -0.8711 C 0 0 0 0 0 0 -1.8830 4.7041 -1.4557 C 0 0 0 0 0 0 0.4127 3.0515 1.0324 N 0 0 0 0 0 0 1.5885 3.7053 1.1272 C 0 0 0 0 0 0 2.6551 3.0624 1.6061 N 0 0 0 0 0 0 -13.8539 8.6354 -7.1641 H 0 0 0 0 0 0 -14.7908 7.9450 -5.8367 H 0 0 0 0 0 0 -13.7163 9.3015 -5.5348 H 0 0 0 0 0 0 -12.1893 5.3854 -6.1676 H 0 0 0 0 0 0 -13.9085 5.7155 -6.2426 H 0 0 0 0 0 0 -12.8626 6.2235 -7.5682 H 0 0 0 0 0 0 -11.3769 9.0600 -5.7116 H 0 0 0 0 0 0 -11.2278 8.1090 -7.1664 H 0 0 0 0 0 0 -10.1035 6.2801 -5.8402 H 0 0 0 0 0 0 -10.3641 7.1893 -4.3527 H 0 0 0 0 0 0 -6.2052 9.2349 -4.6885 H 0 0 0 0 0 0 -4.3551 8.2196 -3.3917 H 0 0 0 0 0 0 -6.4236 4.4318 -3.4148 H 0 0 0 0 0 0 -8.2641 5.4361 -4.7075 H 0 0 0 0 0 0 -4.0870 4.0413 1.0768 H 0 0 0 0 0 0 -2.0511 3.1182 2.1057 H 0 0 0 0 0 0 0.2099 4.1950 -1.4365 H 0 0 0 0 0 0 -1.8236 5.1243 -2.4506 H 0 0 0 0 0 0 0.2901 2.2500 1.6361 H 0 0 0 0 0 0 2.6013 5.4917 0.8358 H 0 0 0 0 0 0 2.6265 2.0738 1.8248 H 0 0 0 0 0 0 3.5513 3.5151 1.7290 H 0 0 0 0 0 0 -12.7176 7.4322 -5.8095 N 0 3 0 0 0 0 -12.7590 7.2640 -4.8125 H 0 0 0 0 0 0 1.7276 4.9869 0.7750 N 0 3 0 0 0 0 0.9174 5.5069 0.4592 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 46 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 48 2 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 43 48 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC00605331 > 65.2482 > 5.18735e-05 > 1 > ZINC00605331-27 $$$$ ZINC00606347 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.8937 -7.8457 3.2020 C 0 0 0 0 0 0 -3.3931 -7.0472 4.2473 C 0 0 0 0 0 0 -3.3681 -5.6431 4.1350 C 0 0 0 0 0 0 -2.8446 -5.0153 2.9820 C 0 0 0 0 0 0 -2.3469 -5.8314 1.9409 C 0 0 0 0 0 0 -2.3704 -7.2359 2.0470 C 0 0 0 0 0 0 -2.8187 -3.5448 2.8675 C 0 0 0 0 0 0 -1.6875 -2.8790 2.3456 C 0 0 0 0 0 0 -1.6601 -1.4757 2.2334 C 0 0 0 0 0 0 -2.7723 -0.7086 2.6382 C 0 0 0 0 0 0 -3.9042 -1.3625 3.1645 C 0 0 0 0 0 0 -3.9245 -2.7663 3.2757 C 0 0 0 0 0 0 -2.7479 0.8112 2.5267 C 0 0 0 0 0 0 -2.2431 1.3229 1.2435 N 0 0 0 0 0 0 -1.0024 2.1133 1.3136 C 0 0 0 0 0 0 -0.0687 1.8685 0.1165 C 0 0 0 0 0 0 -0.8384 1.8934 -1.1861 C 0 0 0 0 0 0 -0.2072 2.3000 -2.3796 C 0 0 0 0 0 0 -0.9146 2.3311 -3.5970 C 0 0 0 0 0 0 -2.2765 1.9418 -3.6047 C 0 0 0 0 0 0 -2.9080 1.5331 -2.4134 C 0 0 0 0 0 0 -2.1984 1.5092 -1.1930 C 0 0 0 0 0 0 -2.8762 1.0490 0.0745 C 0 0 0 0 0 0 -3.9712 0.4878 0.0175 O 0 0 0 0 0 0 -0.2164 2.7446 -4.7100 O 0 0 0 0 0 0 -0.9016 2.8009 -5.9545 C 0 0 0 0 0 0 0.0781 3.2900 -7.0353 C 0 0 0 0 0 0 1.1895 2.3635 -7.2466 N 0 0 0 0 0 0 1.1129 1.0924 -7.6895 C 0 0 0 0 0 0 0.0773 0.4742 -7.8742 O 0 0 0 0 0 0 2.2921 0.5322 -7.9181 N 0 0 0 0 0 0 2.3651 3.0490 -7.6599 O 0 0 0 0 0 0 -2.9131 -8.9228 3.2852 H 0 0 0 0 0 0 -3.7949 -7.5102 5.1367 H 0 0 0 0 0 0 -3.7477 -5.0426 4.9487 H 0 0 0 0 0 0 -1.9521 -5.3771 1.0438 H 0 0 0 0 0 0 -1.9894 -7.8441 1.2397 H 0 0 0 0 0 0 -0.8249 -3.4493 2.0337 H 0 0 0 0 0 0 -0.7803 -0.9938 1.8334 H 0 0 0 0 0 0 -4.7684 -0.7937 3.4751 H 0 0 0 0 0 0 -4.8077 -3.2500 3.6665 H 0 0 0 0 0 0 -2.1792 1.2030 3.3699 H 0 0 0 0 0 0 -3.7619 1.1927 2.6602 H 0 0 0 0 0 0 -0.4516 1.9251 2.2356 H 0 0 0 0 0 0 -1.2916 3.1651 1.3332 H 0 0 0 0 0 0 0.4120 0.8934 0.2084 H 0 0 0 0 0 0 0.7273 2.6144 0.1002 H 0 0 0 0 0 0 0.8324 2.5937 -2.3716 H 0 0 0 0 0 0 -2.8609 1.9415 -4.5119 H 0 0 0 0 0 0 -3.9458 1.2307 -2.4388 H 0 0 0 0 0 0 -1.3207 1.8282 -6.2134 H 0 0 0 0 0 0 -1.7314 3.5055 -5.8828 H 0 0 0 0 0 0 -0.4549 3.4128 -7.9789 H 0 0 0 0 0 0 0.4588 4.2734 -6.7571 H 0 0 0 0 0 0 3.1073 0.9864 -7.5391 H 0 0 0 0 0 0 2.2850 -0.4337 -8.1999 H 0 0 0 0 0 0 2.6166 2.5447 -8.4237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00606347 > -9.63389 > 0.000114033 > 1 > ZINC00606347-28 $$$$ ZINC00623136 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.7068 1.9222 -1.6200 C 0 0 0 0 0 0 0.5644 1.8996 -0.0914 C 0 0 0 0 0 0 0.1368 3.2399 0.5129 C 0 0 0 0 0 0 1.0187 4.0408 1.2653 C 0 0 0 0 0 0 0.6022 5.1756 1.8467 N 0 0 0 0 0 0 -0.6589 5.5173 1.6856 C 0 0 0 0 0 0 -1.5715 4.8710 1.0040 N 0 0 0 0 0 0 -1.1880 3.7258 0.4091 C 0 0 0 0 0 0 -2.2588 3.0382 -0.3326 C 0 0 0 0 0 0 -2.8311 3.5311 -1.5291 C 0 0 0 0 0 0 -3.8429 2.7284 -2.0924 C 0 0 0 0 0 0 -4.2307 1.5862 -1.5059 N 0 0 0 0 0 0 -3.6289 1.2386 -0.3877 C 0 0 0 0 0 0 -2.6710 1.8856 0.2278 N 0 0 0 0 0 0 -4.0174 0.0772 0.2189 N 0 0 0 0 0 0 -4.9880 -0.7527 -0.2059 C 0 0 0 0 0 0 -5.8119 -1.5013 -0.5220 N 0 0 0 0 0 0 -4.5632 3.0406 -3.3412 C 0 0 0 0 0 0 -5.9655 3.2056 -3.3345 C 0 0 0 0 0 0 -6.6646 3.5062 -4.5205 C 0 0 0 0 0 0 -5.9636 3.6404 -5.7338 C 0 0 0 0 0 0 -4.5669 3.4673 -5.7583 C 0 0 0 0 0 0 -3.8749 3.1658 -4.5683 C 0 0 0 0 0 0 -2.4258 4.8784 -2.1332 C 0 0 0 0 0 0 -1.0483 4.8686 -2.8112 C 0 0 0 0 0 0 -1.0940 6.6711 2.2749 N 0 0 0 0 0 0 -0.3561 7.4988 3.0375 C 0 0 0 0 0 0 0.2286 8.2451 3.7011 N 0 0 0 0 0 0 2.4440 3.7347 1.4911 C 0 0 0 0 0 0 2.9381 3.5620 2.8026 C 0 0 0 0 0 0 4.2970 3.2671 3.0309 C 0 0 0 0 0 0 5.1817 3.1466 1.9428 C 0 0 0 0 0 0 4.7061 3.3275 0.6304 C 0 0 0 0 0 0 3.3461 3.6232 0.4100 C 0 0 0 0 0 0 1.0591 0.9566 -1.9845 H 0 0 0 0 0 0 1.4213 2.6762 -1.9488 H 0 0 0 0 0 0 -0.2439 2.1209 -2.1136 H 0 0 0 0 0 0 -0.1552 1.1325 0.1953 H 0 0 0 0 0 0 1.5023 1.5644 0.3509 H 0 0 0 0 0 0 -3.5293 -0.1214 1.0744 H 0 0 0 0 0 0 -6.5026 3.0922 -2.4037 H 0 0 0 0 0 0 -7.7379 3.6285 -4.4984 H 0 0 0 0 0 0 -6.4977 3.8682 -6.6452 H 0 0 0 0 0 0 -4.0268 3.5607 -6.6894 H 0 0 0 0 0 0 -2.8053 3.0231 -4.5910 H 0 0 0 0 0 0 -3.1751 5.2153 -2.8492 H 0 0 0 0 0 0 -2.4413 5.6391 -1.3525 H 0 0 0 0 0 0 -0.8384 5.8389 -3.2625 H 0 0 0 0 0 0 -0.2472 4.6685 -2.1004 H 0 0 0 0 0 0 -0.9916 4.1211 -3.6019 H 0 0 0 0 0 0 -2.0684 6.8655 2.1251 H 0 0 0 0 0 0 2.2590 3.6650 3.6368 H 0 0 0 0 0 0 4.6592 3.1387 4.0408 H 0 0 0 0 0 0 6.2248 2.9232 2.1155 H 0 0 0 0 0 0 5.3844 3.2446 -0.2066 H 0 0 0 0 0 0 2.9856 3.7720 -0.5964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 3 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC00623136 > -234.983 > 0.000110453 > 1 > ZINC00623136-29 $$$$ ZINC00624198 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.0635 5.0600 -0.6848 C 0 0 0 0 0 0 2.1279 3.6581 -0.4733 O 0 0 0 0 0 0 0.9629 2.9856 -0.1653 C 0 0 0 0 0 0 -0.3038 3.6143 -0.0712 C 0 0 0 0 0 0 -1.4552 2.8685 0.2475 C 0 0 0 0 0 0 -1.3496 1.4840 0.4710 C 0 0 0 0 0 0 -0.0973 0.8495 0.3803 C 0 0 0 0 0 0 1.0667 1.5936 0.0621 C 0 0 0 0 0 0 2.3247 1.0382 -0.0445 O 0 0 0 0 0 0 2.4790 -0.3576 0.1807 C 0 0 0 0 0 0 3.9181 -0.8211 0.0323 C 0 0 0 0 0 0 4.9513 0.0915 -0.2783 C 0 0 0 0 0 0 6.2801 -0.3582 -0.4109 C 0 0 0 0 0 0 6.5832 -1.7220 -0.2336 C 0 0 0 0 0 0 5.5562 -2.6348 0.0764 C 0 0 0 0 0 0 4.2279 -2.1864 0.2092 C 0 0 0 0 0 0 3.2493 -3.0744 0.5080 F 0 0 0 0 0 0 -2.7992 3.5581 0.3313 C 0 0 0 0 0 0 -3.2167 4.0795 -0.9577 N 0 0 0 0 0 0 -4.3231 4.7892 -1.2377 C 0 0 0 0 0 0 -5.2473 5.1518 -0.2305 C 0 0 0 0 0 0 -6.3978 5.8968 -0.5585 C 0 0 0 0 0 0 -6.6209 6.2816 -1.8939 C 0 0 0 0 0 0 -5.7099 5.9219 -2.9039 C 0 0 0 0 0 0 -4.5601 5.1772 -2.5738 C 0 0 0 0 0 0 -8.0890 7.2103 -2.3292 S 0 0 0 0 0 0 -9.0262 7.1661 -1.1995 O 0 0 0 0 0 0 -7.6977 8.4811 -2.9510 O 0 0 0 0 0 0 -8.7859 6.2617 -3.5545 N 0 0 0 0 0 0 3.0626 5.4357 -0.9047 H 0 0 0 0 0 0 1.4249 5.3061 -1.5342 H 0 0 0 0 0 0 1.7038 5.5814 0.2032 H 0 0 0 0 0 0 -0.4215 4.6735 -0.2405 H 0 0 0 0 0 0 -2.2280 0.9018 0.7092 H 0 0 0 0 0 0 -0.0575 -0.2138 0.5583 H 0 0 0 0 0 0 2.1459 -0.6111 1.1884 H 0 0 0 0 0 0 1.8694 -0.9183 -0.5298 H 0 0 0 0 0 0 4.7285 1.1403 -0.4160 H 0 0 0 0 0 0 7.0653 0.3454 -0.6487 H 0 0 0 0 0 0 7.6017 -2.0680 -0.3350 H 0 0 0 0 0 0 5.7825 -3.6817 0.2138 H 0 0 0 0 0 0 -3.5522 2.8623 0.7049 H 0 0 0 0 0 0 -2.7291 4.3735 1.0532 H 0 0 0 0 0 0 -2.6115 3.8239 -1.7260 H 0 0 0 0 0 0 -5.0896 4.8673 0.7990 H 0 0 0 0 0 0 -7.1072 6.1764 0.2067 H 0 0 0 0 0 0 -5.9009 6.2246 -3.9232 H 0 0 0 0 0 0 -3.8652 4.9095 -3.3565 H 0 0 0 0 0 0 -9.2269 5.4516 -3.1252 H 0 0 0 0 0 0 -9.4777 6.8311 -4.0368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00624198 > -12.916 > 0.000100856 > 1 > ZINC00624198-30 $$$$ ZINC00626019 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 12.1417 -3.5507 2.0557 C 0 0 0 0 0 0 10.9706 -2.7253 2.3544 N 0 0 0 0 0 0 10.2551 -2.1142 1.2896 C 0 0 0 0 0 0 9.1737 -1.3509 1.5842 C 0 0 0 0 0 0 8.7129 -1.1515 2.9580 C 0 0 0 0 0 0 7.7183 -0.4894 3.2460 O 0 0 0 0 0 0 9.4745 -1.7731 3.8771 N 0 0 0 0 0 0 9.2023 -1.6645 4.8390 H 0 0 0 0 0 0 10.5714 -2.5425 3.6514 C 0 0 0 0 0 0 11.1626 -3.0459 4.6047 O 0 0 0 0 0 0 8.6705 -0.8545 0.3817 N 0 0 0 0 0 0 9.4723 -1.4153 -0.5537 C 0 0 0 0 0 0 10.4685 -2.1635 -0.0823 N 0 0 0 0 0 0 9.2232 -1.2132 -1.8951 N 0 0 0 0 0 0 9.9091 -1.6866 -3.0818 C 0 0 0 0 0 0 9.2094 -1.2230 -4.3656 C 0 0 0 0 0 0 9.9187 -1.7202 -5.6100 C 0 0 0 0 0 0 10.9364 -0.9442 -6.2038 C 0 0 0 0 0 0 11.5972 -1.4082 -7.3578 C 0 0 0 0 0 0 11.2438 -2.6494 -7.9217 C 0 0 0 0 0 0 10.2297 -3.4273 -7.3302 C 0 0 0 0 0 0 9.5683 -2.9641 -6.1761 C 0 0 0 0 0 0 7.5635 0.0773 0.1694 C 0 0 0 0 0 0 6.2707 -0.6101 -0.3065 C 0 0 1 0 0 0 6.0924 -1.5065 0.2909 H 0 0 0 0 0 0 5.0490 0.3124 -0.2062 C 0 0 0 0 0 0 3.8995 -0.4815 -0.4673 O 0 0 0 0 0 0 2.6643 0.1272 -0.4318 C 0 0 0 0 0 0 1.5454 -0.6886 -0.6949 C 0 0 0 0 0 0 0.2428 -0.1535 -0.6815 C 0 0 0 0 0 0 0.0463 1.2116 -0.4028 C 0 0 0 0 0 0 1.1545 2.0376 -0.1377 C 0 0 0 0 0 0 2.4574 1.5016 -0.1512 C 0 0 0 0 0 0 6.4058 -0.9578 -1.6728 O 0 0 0 0 0 0 13.0303 -3.1384 2.5352 H 0 0 0 0 0 0 11.9967 -4.5662 2.4261 H 0 0 0 0 0 0 12.3437 -3.6153 0.9863 H 0 0 0 0 0 0 8.2607 -0.9066 -2.0502 H 0 0 0 0 0 0 10.9387 -1.3274 -3.0589 H 0 0 0 0 0 0 9.9556 -2.7759 -3.0475 H 0 0 0 0 0 0 8.1775 -1.5767 -4.3811 H 0 0 0 0 0 0 9.1619 -0.1336 -4.3957 H 0 0 0 0 0 0 11.2158 0.0074 -5.7749 H 0 0 0 0 0 0 12.3769 -0.8122 -7.8095 H 0 0 0 0 0 0 11.7519 -3.0055 -8.8061 H 0 0 0 0 0 0 9.9601 -4.3807 -7.7607 H 0 0 0 0 0 0 8.7939 -3.5685 -5.7259 H 0 0 0 0 0 0 7.8803 0.8341 -0.5498 H 0 0 0 0 0 0 7.3801 0.6264 1.0906 H 0 0 0 0 0 0 5.1310 1.1434 -0.9095 H 0 0 0 0 0 0 4.9814 0.7243 0.8025 H 0 0 0 0 0 0 1.6885 -1.7377 -0.9084 H 0 0 0 0 0 0 -0.6049 -0.7917 -0.8847 H 0 0 0 0 0 0 -0.9526 1.6240 -0.3917 H 0 0 0 0 0 0 1.0051 3.0859 0.0772 H 0 0 0 0 0 0 3.2793 2.1686 0.0579 H 0 0 0 0 0 0 5.5552 -1.2786 -1.9516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC00626019 > 24_S_34_26_23_25 > -40.0142 > 8.96211e-05 > 1 > 24_S_34_26_23_25 > 24_S_34_26_23_25 > ZINC00626019-31 $$$$ ZINC00626019 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 12.1573 -3.6310 1.7272 C 0 0 0 0 0 0 11.0106 -2.8059 2.1215 N 0 0 0 0 0 0 10.2341 -2.1241 1.1471 C 0 0 0 0 0 0 9.1795 -1.3614 1.5057 C 0 0 0 0 0 0 8.8102 -1.2414 2.9462 C 0 0 0 0 0 0 7.8506 -0.5782 3.3235 O 0 0 0 0 0 0 9.6169 -1.9272 3.7761 N 0 0 0 0 0 0 9.4012 -1.8699 4.7596 H 0 0 0 0 0 0 10.6848 -2.6936 3.4457 C 0 0 0 0 0 0 11.3240 -3.2601 4.3221 O 0 0 0 0 0 0 8.6243 -0.8243 0.3724 N 0 0 0 0 0 0 9.3314 -1.2987 -0.6747 C 0 0 0 0 0 0 9.0759 -1.0478 -1.9559 N 0 0 0 0 0 0 9.8154 -1.5665 -3.0970 C 0 0 0 0 0 0 9.2299 -1.0842 -4.4301 C 0 0 0 0 0 0 10.0127 -1.6388 -5.6024 C 0 0 0 0 0 0 11.1153 -0.9260 -6.1195 C 0 0 0 0 0 0 11.8484 -1.4472 -7.2033 C 0 0 0 0 0 0 11.4826 -2.6817 -7.7734 C 0 0 0 0 0 0 10.3822 -3.3949 -7.2605 C 0 0 0 0 0 0 9.6480 -2.8751 -6.1768 C 0 0 0 0 0 0 7.4726 0.0961 0.2503 C 0 0 0 0 0 0 6.1347 -0.6426 0.0658 C 0 0 1 0 0 0 5.9366 -1.2631 0.9420 H 0 0 0 0 0 0 4.9534 0.3114 -0.1539 C 0 0 0 0 0 0 3.7745 -0.4772 -0.0896 O 0 0 0 0 0 0 2.5595 0.1505 -0.2572 C 0 0 0 0 0 0 1.4090 -0.6610 -0.1869 C 0 0 0 0 0 0 0.1244 -0.1070 -0.3472 C 0 0 0 0 0 0 -0.0223 1.2726 -0.5808 C 0 0 0 0 0 0 1.1175 2.0947 -0.6529 C 0 0 0 0 0 0 2.4027 1.5401 -0.4923 C 0 0 0 0 0 0 6.2356 -1.4666 -1.0776 O 0 0 0 0 0 0 13.0712 -3.2697 2.2036 H 0 0 0 0 0 0 12.0106 -4.6658 2.0437 H 0 0 0 0 0 0 12.3310 -3.6389 0.6519 H 0 0 0 0 0 0 8.1498 -0.6890 -2.1794 H 0 0 0 0 0 0 10.8587 -1.2540 -3.0277 H 0 0 0 0 0 0 9.8014 -2.6575 -3.0727 H 0 0 0 0 0 0 8.1866 -1.3899 -4.5255 H 0 0 0 0 0 0 9.2386 0.0058 -4.4822 H 0 0 0 0 0 0 11.4026 0.0249 -5.6942 H 0 0 0 0 0 0 12.6892 -0.8981 -7.6029 H 0 0 0 0 0 0 12.0424 -3.0786 -8.6085 H 0 0 0 0 0 0 10.0988 -4.3389 -7.7039 H 0 0 0 0 0 0 8.8021 -3.4292 -5.7956 H 0 0 0 0 0 0 7.6572 0.7707 -0.5877 H 0 0 0 0 0 0 7.4374 0.7306 1.1364 H 0 0 0 0 0 0 5.0403 0.8267 -1.1125 H 0 0 0 0 0 0 4.9333 1.0622 0.6382 H 0 0 0 0 0 0 1.5110 -1.7212 -0.0070 H 0 0 0 0 0 0 -0.7490 -0.7409 -0.2907 H 0 0 0 0 0 0 -1.0078 1.6993 -0.7040 H 0 0 0 0 0 0 1.0042 3.1543 -0.8318 H 0 0 0 0 0 0 3.2484 2.2070 -0.5546 H 0 0 0 0 0 0 5.3559 -1.7828 -1.2583 H 0 0 0 0 0 0 10.3317 -2.0736 -0.2177 N 0 3 0 0 0 0 11.0047 -2.5452 -0.8059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 57 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00626019 > 23_S_33_25_22_24 > -20.0207 > 9.87603e-05 > 1 > 23_S_33_25_22_24 > 23_S_33_25_22_24 > ZINC00626019-32 $$$$ ZINC00626022 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.0009 -1.2151 0.0949 C 0 0 0 0 0 0 0.2138 -0.3993 0.0653 N 0 0 0 0 0 0 0.1058 1.0176 0.0801 C 0 0 0 0 0 0 1.2413 1.7585 0.0546 C 0 0 0 0 0 0 2.5685 1.1465 -0.0044 C 0 0 0 0 0 0 3.6092 1.7979 -0.0592 O 0 0 0 0 0 0 2.5416 -0.1990 -0.0061 N 0 0 0 0 0 0 3.4295 -0.6695 -0.0419 H 0 0 0 0 0 0 1.4440 -0.9993 0.0268 C 0 0 0 0 0 0 1.5864 -2.2205 0.0189 O 0 0 0 0 0 0 0.8670 3.1015 0.0991 N 0 0 0 0 0 0 -0.4858 3.0545 0.0920 C 0 0 0 0 0 0 -1.0183 1.8336 0.1109 N 0 0 0 0 0 0 -1.2221 4.2199 0.0478 N 0 0 0 0 0 0 -2.6533 4.4522 0.0304 C 0 0 0 0 0 0 -2.9854 5.9461 -0.0725 C 0 0 0 0 0 0 -4.4808 6.1949 -0.0972 C 0 0 0 0 0 0 -5.1747 6.2207 -1.3254 C 0 0 0 0 0 0 -6.5645 6.4485 -1.3478 C 0 0 0 0 0 0 -7.2654 6.6504 -0.1431 C 0 0 0 0 0 0 -6.5760 6.6233 1.0846 C 0 0 0 0 0 0 -5.1862 6.3955 1.1080 C 0 0 0 0 0 0 1.7211 4.2864 0.1715 C 0 0 0 0 0 0 1.8548 5.0246 -1.1729 C 0 0 2 0 0 0 2.0312 4.3009 -1.9712 H 0 0 0 0 0 0 2.9951 6.0510 -1.1634 C 0 0 0 0 0 0 3.1577 6.5116 -2.4980 O 0 0 0 0 0 0 4.1355 7.4485 -2.7503 C 0 0 0 0 0 0 4.9979 7.9905 -1.7638 C 0 0 0 0 0 0 5.9704 8.9473 -2.1157 C 0 0 0 0 0 0 6.0937 9.3733 -3.4513 C 0 0 0 0 0 0 5.2424 8.8400 -4.4365 C 0 0 0 0 0 0 4.2706 7.8837 -4.0841 C 0 0 0 0 0 0 0.6622 5.7450 -1.4274 O 0 0 0 0 0 0 -1.0530 -1.8530 -0.7882 H 0 0 0 0 0 0 -1.0075 -1.8561 0.9773 H 0 0 0 0 0 0 -1.9079 -0.6107 0.1192 H 0 0 0 0 0 0 -0.6571 5.0014 -0.2906 H 0 0 0 0 0 0 -3.0855 3.9089 -0.8110 H 0 0 0 0 0 0 -3.0889 4.0273 0.9357 H 0 0 0 0 0 0 -2.5497 6.4871 0.7686 H 0 0 0 0 0 0 -2.5411 6.3696 -0.9744 H 0 0 0 0 0 0 -4.6447 6.0628 -2.2537 H 0 0 0 0 0 0 -7.0933 6.4664 -2.2897 H 0 0 0 0 0 0 -8.3316 6.8237 -0.1606 H 0 0 0 0 0 0 -7.1135 6.7754 2.0093 H 0 0 0 0 0 0 -4.6650 6.3724 2.0543 H 0 0 0 0 0 0 1.3226 4.9549 0.9361 H 0 0 0 0 0 0 2.7026 3.9944 0.5393 H 0 0 0 0 0 0 2.7725 6.8725 -0.4797 H 0 0 0 0 0 0 3.9181 5.5717 -0.8323 H 0 0 0 0 0 0 4.9369 7.6904 -0.7292 H 0 0 0 0 0 0 6.6239 9.3553 -1.3582 H 0 0 0 0 0 0 6.8404 10.1070 -3.7199 H 0 0 0 0 0 0 5.3339 9.1633 -5.4633 H 0 0 0 0 0 0 3.6212 7.4778 -4.8459 H 0 0 0 0 0 0 0.8266 6.2664 -2.2054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC00626022 > 24_R_34_26_23_25 > -40.0142 > 0.000109242 > 1 > 24_R_34_26_23_25 > 24_R_34_26_23_25 > ZINC00626022-33 $$$$ ZINC00626022 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.2774 -1.0312 0.0237 C 0 0 0 0 0 0 -0.0085 -0.2958 0.0129 N 0 0 0 0 0 0 0.0114 1.1239 0.0520 C 0 0 0 0 0 0 1.1771 1.8047 0.0450 C 0 0 0 0 0 0 2.4679 1.0593 -0.0199 C 0 0 0 0 0 0 3.5529 1.6293 -0.0487 O 0 0 0 0 0 0 2.3257 -0.2781 -0.0501 N 0 0 0 0 0 0 3.1761 -0.8184 -0.0922 H 0 0 0 0 0 0 1.1710 -0.9878 -0.0369 C 0 0 0 0 0 0 1.2057 -2.2106 -0.0701 O 0 0 0 0 0 0 0.8986 3.1467 0.0942 N 0 0 0 0 0 0 -0.4454 3.2697 0.0947 C 0 0 0 0 0 0 -1.1154 4.4188 0.0885 N 0 0 0 0 0 0 -2.5629 4.5693 0.0692 C 0 0 0 0 0 0 -2.9884 6.0428 0.0482 C 0 0 0 0 0 0 -4.4973 6.1746 0.0249 C 0 0 0 0 0 0 -5.1860 6.2182 -1.2060 C 0 0 0 0 0 0 -6.5897 6.3311 -1.2269 C 0 0 0 0 0 0 -7.3095 6.4005 -0.0187 C 0 0 0 0 0 0 -6.6253 6.3585 1.2113 C 0 0 0 0 0 0 -5.2216 6.2457 1.2340 C 0 0 0 0 0 0 1.8387 4.2882 0.1351 C 0 0 0 0 0 0 2.1868 4.8257 -1.2648 C 0 0 2 0 0 0 2.6828 4.0437 -1.8430 H 0 0 0 0 0 0 3.0874 6.0669 -1.2189 C 0 0 0 0 0 0 3.5020 6.3199 -2.5531 O 0 0 0 0 0 0 4.3305 7.3958 -2.7860 C 0 0 0 0 0 0 4.8013 8.2758 -1.7787 C 0 0 0 0 0 0 5.6465 9.3527 -2.1119 C 0 0 0 0 0 0 6.0308 9.5635 -3.4491 C 0 0 0 0 0 0 5.5687 8.6947 -4.4546 C 0 0 0 0 0 0 4.7239 7.6185 -4.1212 C 0 0 0 0 0 0 0.9856 5.1943 -1.9110 O 0 0 0 0 0 0 -1.3746 -1.6393 -0.8782 H 0 0 0 0 0 0 -1.3213 -1.7072 0.8802 H 0 0 0 0 0 0 -2.1499 -0.3811 0.0760 H 0 0 0 0 0 0 -0.5996 5.2515 -0.1889 H 0 0 0 0 0 0 -2.9681 4.0662 -0.8105 H 0 0 0 0 0 0 -2.9916 4.0830 0.9471 H 0 0 0 0 0 0 -2.6004 6.5677 0.9227 H 0 0 0 0 0 0 -2.5758 6.5503 -0.8254 H 0 0 0 0 0 0 -4.6444 6.1712 -2.1400 H 0 0 0 0 0 0 -7.1162 6.3705 -2.1699 H 0 0 0 0 0 0 -8.3863 6.4926 -0.0354 H 0 0 0 0 0 0 -7.1791 6.4189 2.1374 H 0 0 0 0 0 0 -4.7075 6.2199 2.1841 H 0 0 0 0 0 0 1.3991 5.0756 0.7500 H 0 0 0 0 0 0 2.7433 3.9769 0.6584 H 0 0 0 0 0 0 2.5550 6.9205 -0.7949 H 0 0 0 0 0 0 3.9619 5.8653 -0.5976 H 0 0 0 0 0 0 4.5324 8.1513 -0.7414 H 0 0 0 0 0 0 6.0021 10.0200 -1.3399 H 0 0 0 0 0 0 6.6795 10.3900 -3.7034 H 0 0 0 0 0 0 5.8625 8.8535 -5.4823 H 0 0 0 0 0 0 4.3753 6.9566 -4.9003 H 0 0 0 0 0 0 1.2388 5.6658 -2.6984 H 0 0 0 0 0 0 -1.0011 2.0445 0.0936 N 0 3 0 0 0 0 -1.9962 1.8675 0.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 57 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00626022 > 23_R_33_25_22_24 > -20.0207 > 9.99303e-05 > 1 > 23_R_33_25_22_24 > 23_R_33_25_22_24 > ZINC00626022-34 $$$$ ZINC00626142 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.4618 7.2458 -5.1736 C 0 0 0 0 0 0 4.3608 7.8178 -4.0944 C 0 0 0 0 0 0 5.3427 8.7714 -4.4356 C 0 0 0 0 0 0 6.1838 9.3077 -3.4440 C 0 0 0 0 0 0 6.0447 8.8907 -2.1082 C 0 0 0 0 0 0 5.0656 7.9394 -1.7632 C 0 0 0 0 0 0 4.2117 7.3928 -2.7546 C 0 0 0 0 0 0 3.2299 6.4601 -2.4946 O 0 0 0 0 0 0 3.0599 6.0106 -1.1575 C 0 0 0 0 0 0 1.9147 4.9903 -1.1686 C 0 0 1 0 0 0 2.0944 4.2597 -1.9599 H 0 0 0 0 0 0 1.7643 4.2633 0.1801 C 0 0 0 0 0 0 0.9044 3.0825 0.1086 N 0 0 0 0 0 0 1.2713 1.7369 0.0846 C 0 0 0 0 0 0 2.5955 1.1165 0.0489 C 0 0 0 0 0 0 3.6408 1.7611 -0.0009 O 0 0 0 0 0 0 2.5607 -0.2288 0.0626 N 0 0 0 0 0 0 3.4462 -0.7047 0.0432 H 0 0 0 0 0 0 1.4580 -1.0222 0.0913 C 0 0 0 0 0 0 1.5933 -2.2442 0.0992 O 0 0 0 0 0 0 0.2311 -0.4146 0.1076 N 0 0 0 0 0 0 0.1313 1.0029 0.1045 C 0 0 0 0 0 0 -0.9883 1.8256 0.1131 N 0 0 0 0 0 0 -0.4485 3.0431 0.0872 C 0 0 0 0 0 0 -1.1775 4.2121 0.0227 N 0 0 0 0 0 0 -2.6070 4.4527 -0.0125 C 0 0 0 0 0 0 -2.9287 5.9467 -0.1432 C 0 0 0 0 0 0 -4.4223 6.2042 -0.1871 C 0 0 0 0 0 0 -5.1042 6.2109 -1.4221 C 0 0 0 0 0 0 -6.4922 6.4468 -1.4624 C 0 0 0 0 0 0 -7.2033 6.6758 -0.2685 C 0 0 0 0 0 0 -6.5259 6.6678 0.9661 C 0 0 0 0 0 0 -5.1378 6.4320 1.0073 C 0 0 0 0 0 0 -0.9887 -1.2231 0.1319 C 0 0 0 0 0 0 0.7297 5.7167 -1.4406 O 0 0 0 0 0 0 2.4209 7.4942 -4.9664 H 0 0 0 0 0 0 3.7162 7.6372 -6.1587 H 0 0 0 0 0 0 3.5559 6.1600 -5.2052 H 0 0 0 0 0 0 5.4562 9.0960 -5.4598 H 0 0 0 0 0 0 6.9353 10.0377 -3.7086 H 0 0 0 0 0 0 6.6906 9.3012 -1.3458 H 0 0 0 0 0 0 4.9934 7.6470 -0.7273 H 0 0 0 0 0 0 2.8367 6.8377 -0.4808 H 0 0 0 0 0 0 3.9789 5.5291 -0.8183 H 0 0 0 0 0 0 1.3621 4.9399 0.9356 H 0 0 0 0 0 0 2.7408 3.9693 0.5592 H 0 0 0 0 0 0 -0.6040 4.9872 -0.3165 H 0 0 0 0 0 0 -3.0344 3.8983 -0.8492 H 0 0 0 0 0 0 -3.0541 4.0454 0.8952 H 0 0 0 0 0 0 -2.4979 6.4988 0.6932 H 0 0 0 0 0 0 -2.4729 6.3526 -1.0474 H 0 0 0 0 0 0 -4.5662 6.0322 -2.3421 H 0 0 0 0 0 0 -7.0119 6.4501 -2.4095 H 0 0 0 0 0 0 -8.2682 6.8554 -0.2996 H 0 0 0 0 0 0 -7.0712 6.8407 1.8825 H 0 0 0 0 0 0 -4.6259 6.4236 1.9588 H 0 0 0 0 0 0 -1.0332 -1.8722 -0.7434 H 0 0 0 0 0 0 -1.0105 -1.8524 1.0224 H 0 0 0 0 0 0 -1.8923 -0.6132 0.1365 H 0 0 0 0 0 0 0.9128 6.2437 -2.2105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00626142 > 10_R_35_9_12_11 > -43.2684 > 5.32078e-05 > 1 > 10_R_35_9_12_11 > 10_R_35_9_12_11 > ZINC00626142-35 $$$$ ZINC00626144 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8251 1.5080 -0.4955 C 0 0 0 0 0 0 0.5668 0.0230 -0.3275 C 0 0 0 0 0 0 0.5851 -0.5480 0.9623 C 0 0 0 0 0 0 0.3450 -1.9235 1.1312 C 0 0 0 0 0 0 0.0857 -2.7313 0.0097 C 0 0 0 0 0 0 0.0669 -2.1655 -1.2796 C 0 0 0 0 0 0 0.3085 -0.7801 -1.4616 C 0 0 0 0 0 0 0.3086 -0.1546 -2.6905 O 0 0 0 0 0 0 0.0473 -0.9358 -3.8481 C 0 0 0 0 0 0 0.1093 0.0115 -5.0529 C 0 0 2 0 0 0 -0.5071 0.8895 -4.8495 H 0 0 0 0 0 0 -0.3655 -0.6621 -6.3532 C 0 0 0 0 0 0 -0.6143 0.2857 -7.4388 N 0 0 0 0 0 0 -1.8350 0.7569 -7.9222 C 0 0 0 0 0 0 -3.1984 0.5103 -7.4533 C 0 0 0 0 0 0 -3.4586 -0.1779 -6.4688 O 0 0 0 0 0 0 -4.1416 1.1198 -8.1949 N 0 0 0 0 0 0 -5.0975 0.9788 -7.9164 H 0 0 0 0 0 0 -3.9478 1.9157 -9.2789 C 0 0 0 0 0 0 -4.9203 2.4030 -9.8520 O 0 0 0 0 0 0 -2.6603 2.1427 -9.6858 N 0 0 0 0 0 0 -1.5721 1.5486 -8.9913 C 0 0 0 0 0 0 -0.2042 1.6399 -9.2165 N 0 0 0 0 0 0 0.2973 0.8863 -8.2392 C 0 0 0 0 0 0 1.6461 0.7159 -8.0073 N 0 0 0 0 0 0 2.8127 1.2335 -8.6957 C 0 0 0 0 0 0 4.1152 0.7985 -8.0124 C 0 0 0 0 0 0 5.3387 1.3421 -8.7241 C 0 0 0 0 0 0 5.9488 0.5968 -9.7550 C 0 0 0 0 0 0 7.0834 1.1038 -10.4180 C 0 0 0 0 0 0 7.6113 2.3576 -10.0535 C 0 0 0 0 0 0 7.0034 3.1049 -9.0263 C 0 0 0 0 0 0 5.8688 2.5986 -8.3627 C 0 0 0 0 0 0 -2.3957 2.9978 -10.8437 C 0 0 0 0 0 0 1.4654 0.3948 -5.1955 O 0 0 0 0 0 0 1.7174 1.6682 -1.1008 H 0 0 0 0 0 0 -0.0192 1.9824 -0.9964 H 0 0 0 0 0 0 0.9713 2.0024 0.4649 H 0 0 0 0 0 0 0.7827 0.0663 1.8288 H 0 0 0 0 0 0 0.3592 -2.3579 2.1206 H 0 0 0 0 0 0 -0.0998 -3.7878 0.1380 H 0 0 0 0 0 0 -0.1367 -2.8208 -2.1120 H 0 0 0 0 0 0 0.7682 -1.7485 -3.9555 H 0 0 0 0 0 0 -0.9508 -1.3711 -3.7728 H 0 0 0 0 0 0 0.3681 -1.3945 -6.6936 H 0 0 0 0 0 0 -1.2704 -1.2374 -6.1693 H 0 0 0 0 0 0 1.8194 0.3946 -7.0526 H 0 0 0 0 0 0 2.7921 0.8878 -9.7301 H 0 0 0 0 0 0 2.7460 2.3218 -8.7269 H 0 0 0 0 0 0 4.1286 1.1383 -6.9758 H 0 0 0 0 0 0 4.1778 -0.2901 -7.9804 H 0 0 0 0 0 0 5.5474 -0.3643 -10.0429 H 0 0 0 0 0 0 7.5476 0.5313 -11.2077 H 0 0 0 0 0 0 8.4807 2.7467 -10.5632 H 0 0 0 0 0 0 7.4062 4.0679 -8.7482 H 0 0 0 0 0 0 5.4057 3.1797 -7.5782 H 0 0 0 0 0 0 -2.8703 2.5878 -11.7360 H 0 0 0 0 0 0 -2.7946 3.9991 -10.6770 H 0 0 0 0 0 0 -1.3305 3.0977 -11.0528 H 0 0 0 0 0 0 1.7494 0.6883 -4.3368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00626144 > 10_S_35_9_12_11 > -43.2684 > 9.39387e-05 > 1 > 10_S_35_9_12_11 > 10_S_35_9_12_11 > ZINC00626144-36 $$$$ ZINC00632459 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 12.1517 -3.5661 1.8224 C 0 0 0 0 0 0 10.9737 -2.7625 2.1516 N 0 0 0 0 0 0 10.2455 -2.1283 1.1091 C 0 0 0 0 0 0 9.1585 -1.3860 1.4332 C 0 0 0 0 0 0 8.7028 -1.2312 2.8135 C 0 0 0 0 0 0 9.4757 -1.8717 3.7101 N 0 0 0 0 0 0 10.5795 -2.6225 3.4557 C 0 0 0 0 0 0 11.1815 -3.1477 4.3903 O 0 0 0 0 0 0 7.7031 -0.5869 3.1238 O 0 0 0 0 0 0 8.6415 -0.8600 0.2505 N 0 0 0 0 0 0 9.4407 -1.3843 -0.7079 C 0 0 0 0 0 0 10.4501 -2.1341 -0.2657 N 0 0 0 0 0 0 9.1818 -1.1418 -2.0404 N 0 0 0 0 0 0 9.8732 -1.5381 -3.2473 C 0 0 0 0 0 0 9.1709 -1.0559 -4.5001 C 0 0 0 0 0 0 7.8509 -1.4721 -4.7736 C 0 0 0 0 0 0 7.1921 -1.0207 -5.9338 C 0 0 0 0 0 0 7.8515 -0.1515 -6.8245 C 0 0 0 0 0 0 9.1692 0.2662 -6.5542 C 0 0 0 0 0 0 9.8280 -0.1849 -5.3935 C 0 0 0 0 0 0 7.5202 0.0612 0.0776 C 0 0 0 0 0 0 6.2074 -0.6501 -0.2925 C 0 0 1 0 0 0 6.0429 -1.4890 0.3866 H 0 0 0 0 0 0 4.9980 0.2916 -0.2354 C 0 0 0 0 0 0 3.8327 -0.5089 -0.3809 O 0 0 0 0 0 0 2.6052 0.1160 -0.3615 C 0 0 0 0 0 0 1.4701 -0.7072 -0.5047 C 0 0 0 0 0 0 0.1738 -0.1569 -0.4978 C 0 0 0 0 0 0 0.0000 1.2311 -0.3463 C 0 0 0 0 0 0 1.1246 2.0648 -0.2018 C 0 0 0 0 0 0 2.4212 1.5136 -0.2087 C 0 0 0 0 0 0 6.2979 -1.1187 -1.6244 O 0 0 0 0 0 0 13.0383 -3.1599 2.3108 H 0 0 0 0 0 0 12.0185 -4.5940 2.1619 H 0 0 0 0 0 0 12.3493 -3.5955 0.7507 H 0 0 0 0 0 0 9.2075 -1.7943 4.6761 H 0 0 0 0 0 0 8.2288 -0.8226 -2.2031 H 0 0 0 0 0 0 10.8935 -1.1544 -3.2119 H 0 0 0 0 0 0 9.9468 -2.6261 -3.2729 H 0 0 0 0 0 0 7.3435 -2.1391 -4.0910 H 0 0 0 0 0 0 6.1816 -1.3418 -6.1402 H 0 0 0 0 0 0 7.3468 0.1946 -7.7149 H 0 0 0 0 0 0 9.6751 0.9335 -7.2369 H 0 0 0 0 0 0 10.8377 0.1417 -5.1900 H 0 0 0 0 0 0 7.7850 0.7950 -0.6852 H 0 0 0 0 0 0 7.3932 0.6381 0.9920 H 0 0 0 0 0 0 5.0621 1.0528 -1.0155 H 0 0 0 0 0 0 4.9707 0.7960 0.7323 H 0 0 0 0 0 0 1.5961 -1.7738 -0.6203 H 0 0 0 0 0 0 -0.6864 -0.8011 -0.6083 H 0 0 0 0 0 0 -0.9939 1.6553 -0.3405 H 0 0 0 0 0 0 0.9928 3.1308 -0.0849 H 0 0 0 0 0 0 3.2563 2.1871 -0.0946 H 0 0 0 0 0 0 5.4360 -1.4467 -1.8530 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00632459 > 22_S_32_24_21_23 > -46.8802 > 8.847e-05 > 1 > 22_S_32_24_21_23 > 22_S_32_24_21_23 > ZINC00632459-37 $$$$ ZINC00632459 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3582 4.0355 5.1608 C 0 0 0 0 0 0 -1.4198 4.0223 4.0338 N 0 0 0 0 0 0 -1.3328 2.8976 3.1705 C 0 0 0 0 0 0 -0.4682 2.8814 2.1345 C 0 0 0 0 0 0 0.3995 4.0667 1.8754 C 0 0 0 0 0 0 1.1872 4.1093 0.9368 O 0 0 0 0 0 0 0.2311 5.0694 2.7563 N 0 0 0 0 0 0 0.8014 5.8892 2.6162 H 0 0 0 0 0 0 -0.6214 5.1108 3.8092 C 0 0 0 0 0 0 -0.6601 6.1029 4.5247 O 0 0 0 0 0 0 -0.6002 1.6868 1.4759 N 0 0 0 0 0 0 -1.5697 0.9915 2.1073 C 0 0 0 0 0 0 -2.0153 -0.2075 1.7420 N 0 0 0 0 0 0 -3.0953 -0.9787 2.3292 C 0 0 0 0 0 0 -3.4373 -2.1809 1.4784 C 0 0 0 0 0 0 -3.7968 -2.0060 0.1244 C 0 0 0 0 0 0 -4.1086 -3.1232 -0.6744 C 0 0 0 0 0 0 -4.0621 -4.4179 -0.1229 C 0 0 0 0 0 0 -3.7040 -4.5956 1.2273 C 0 0 0 0 0 0 -3.3917 -3.4792 2.0276 C 0 0 0 0 0 0 0.1198 1.2072 0.2764 C 0 0 0 0 0 0 -0.5511 1.6626 -1.0335 C 0 0 1 0 0 0 -0.4500 2.7448 -1.1363 H 0 0 0 0 0 0 0.0394 0.9798 -2.2738 C 0 0 0 0 0 0 -0.5078 1.6418 -3.4044 O 0 0 0 0 0 0 -0.1364 1.2071 -4.6579 C 0 0 0 0 0 0 0.7609 0.1360 -4.8999 C 0 0 0 0 0 0 1.0817 -0.2399 -6.2192 C 0 0 0 0 0 0 0.5136 0.4458 -7.3088 C 0 0 0 0 0 0 -0.3770 1.5101 -7.0775 C 0 0 0 0 0 0 -0.6976 1.8856 -5.7587 C 0 0 0 0 0 0 -1.9245 1.3324 -0.9763 O 0 0 0 0 0 0 -1.8259 4.1934 6.1013 H 0 0 0 0 0 0 -3.0761 4.8510 5.0506 H 0 0 0 0 0 0 -2.9247 3.1103 5.2586 H 0 0 0 0 0 0 -1.7314 -0.5751 0.8393 H 0 0 0 0 0 0 -2.8133 -1.3050 3.3315 H 0 0 0 0 0 0 -3.9903 -0.3616 2.4236 H 0 0 0 0 0 0 -3.8380 -1.0156 -0.3071 H 0 0 0 0 0 0 -4.3864 -2.9893 -1.7104 H 0 0 0 0 0 0 -4.3031 -5.2755 -0.7353 H 0 0 0 0 0 0 -3.6699 -5.5908 1.6480 H 0 0 0 0 0 0 -3.1166 -3.6310 3.0614 H 0 0 0 0 0 0 0.1792 0.1184 0.3181 H 0 0 0 0 0 0 1.1506 1.5610 0.3208 H 0 0 0 0 0 0 1.1251 1.0916 -2.2752 H 0 0 0 0 0 0 -0.1957 -0.0864 -2.2802 H 0 0 0 0 0 0 1.2198 -0.4164 -4.0949 H 0 0 0 0 0 0 1.7662 -1.0569 -6.3974 H 0 0 0 0 0 0 0.7609 0.1566 -8.3206 H 0 0 0 0 0 0 -0.8142 2.0394 -7.9120 H 0 0 0 0 0 0 -1.3815 2.7048 -5.5915 H 0 0 0 0 0 0 -2.2670 1.4622 -1.8547 H 0 0 0 0 0 0 -2.0148 1.7098 3.1552 N 0 3 0 0 0 0 -2.7444 1.4141 3.7885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 54 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00632459 > 22_S_32_24_21_23 > -27.7035 > 8.72172e-05 > 1 > 22_S_32_24_21_23 > 22_S_32_24_21_23 > ZINC00632459-38 $$$$ ZINC00632464 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 12.4142 -3.5063 0.5329 C 0 0 0 0 0 0 11.3231 -2.7044 1.0879 N 0 0 0 0 0 0 10.3909 -2.0885 0.2100 C 0 0 0 0 0 0 9.3908 -1.3461 0.7428 C 0 0 0 0 0 0 9.2223 -1.1797 2.1850 C 0 0 0 0 0 0 8.2988 -0.5343 2.6827 O 0 0 0 0 0 0 10.1673 -1.8046 2.9117 N 0 0 0 0 0 0 10.1001 -1.7223 3.9115 H 0 0 0 0 0 0 11.2014 -2.5527 2.4440 C 0 0 0 0 0 0 11.9871 -3.0621 3.2408 O 0 0 0 0 0 0 8.6227 -0.8556 -0.3112 N 0 0 0 0 0 0 9.2201 -1.3718 -1.4103 C 0 0 0 0 0 0 10.3029 -2.1127 -1.1776 N 0 0 0 0 0 0 8.7125 -1.1275 -2.6725 N 0 0 0 0 0 0 9.1389 -1.5726 -3.9804 C 0 0 0 0 0 0 8.1869 -1.1028 -5.0590 C 0 0 0 0 0 0 6.8764 -1.6220 -5.1135 C 0 0 0 0 0 0 5.9789 -1.1732 -6.1018 C 0 0 0 0 0 0 6.3890 -0.2030 -7.0369 C 0 0 0 0 0 0 7.6965 0.3182 -6.9834 C 0 0 0 0 0 0 8.5945 -0.1300 -5.9947 C 0 0 0 0 0 0 7.4440 0.0043 -0.2486 C 0 0 0 0 0 0 6.1238 -0.7882 -0.1592 C 0 0 2 0 0 0 6.0061 -1.3774 -1.0704 H 0 0 0 0 0 0 4.9113 0.1462 0.0015 C 0 0 0 0 0 0 3.7513 -0.5245 -0.4681 O 0 0 0 0 0 0 2.5449 0.1385 -0.4180 C 0 0 0 0 0 0 1.4145 -0.5648 -0.8805 C 0 0 0 0 0 0 0.1389 0.0317 -0.8706 C 0 0 0 0 0 0 -0.0187 1.3464 -0.3946 C 0 0 0 0 0 0 1.1014 2.0604 0.0708 C 0 0 0 0 0 0 2.3773 1.4627 0.0605 C 0 0 0 0 0 0 6.1770 -1.6770 0.9427 O 0 0 0 0 0 0 13.3795 -3.1041 0.8429 H 0 0 0 0 0 0 12.3464 -4.5358 0.8864 H 0 0 0 0 0 0 12.4008 -3.5294 -0.5569 H 0 0 0 0 0 0 7.8796 -0.5641 -2.7185 H 0 0 0 0 0 0 10.1479 -1.2058 -4.1739 H 0 0 0 0 0 0 9.1919 -2.6624 -3.9898 H 0 0 0 0 0 0 6.5595 -2.3683 -4.3984 H 0 0 0 0 0 0 4.9765 -1.5746 -6.1438 H 0 0 0 0 0 0 5.7011 0.1400 -7.7963 H 0 0 0 0 0 0 8.0108 1.0621 -7.7012 H 0 0 0 0 0 0 9.5951 0.2765 -5.9565 H 0 0 0 0 0 0 7.4340 0.6477 -1.1289 H 0 0 0 0 0 0 7.5455 0.6837 0.5972 H 0 0 0 0 0 0 5.0582 1.0382 -0.6099 H 0 0 0 0 0 0 4.8010 0.4666 1.0391 H 0 0 0 0 0 0 1.5306 -1.5751 -1.2449 H 0 0 0 0 0 0 -0.7175 -0.5218 -1.2273 H 0 0 0 0 0 0 -0.9970 1.8054 -0.3852 H 0 0 0 0 0 0 0.9817 3.0693 0.4380 H 0 0 0 0 0 0 3.2097 2.0429 0.4267 H 0 0 0 0 0 0 6.3986 -1.1879 1.7259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC00632464 > 23_R_33_25_22_24 > -41.545 > 9.55927e-05 > 1 > 23_R_33_25_22_24 > 23_R_33_25_22_24 > ZINC00632464-39 $$$$ ZINC00632464 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 12.0417 -3.6423 0.6533 C 0 0 0 0 0 0 11.0375 -2.6826 1.1237 N 0 0 0 0 0 0 10.2179 -1.9759 0.2040 C 0 0 0 0 0 0 9.2967 -1.0875 0.6308 C 0 0 0 0 0 0 9.1249 -0.8452 2.0955 C 0 0 0 0 0 0 8.3352 -0.0235 2.5485 O 0 0 0 0 0 0 9.9353 -1.5909 2.8683 N 0 0 0 0 0 0 9.8388 -1.4641 3.8636 H 0 0 0 0 0 0 10.8668 -2.4889 2.4674 C 0 0 0 0 0 0 11.5291 -3.0955 3.2993 O 0 0 0 0 0 0 8.6223 -0.6066 -0.4633 N 0 0 0 0 0 0 9.1520 -1.1972 -1.5515 C 0 0 0 0 0 0 8.7486 -0.9964 -2.8055 N 0 0 0 0 0 0 9.2441 -1.6366 -4.0098 C 0 0 0 0 0 0 8.4446 -1.2018 -5.2148 C 0 0 0 0 0 0 7.1224 -1.6639 -5.3839 C 0 0 0 0 0 0 6.3650 -1.2459 -6.4954 C 0 0 0 0 0 0 6.9261 -0.3628 -7.4378 C 0 0 0 0 0 0 8.2441 0.1034 -7.2686 C 0 0 0 0 0 0 9.0028 -0.3138 -6.1576 C 0 0 0 0 0 0 7.4514 0.2912 -0.4942 C 0 0 0 0 0 0 6.1273 -0.5028 -0.5153 C 0 0 2 0 0 0 5.9511 -0.8827 -1.5235 H 0 0 0 0 0 0 4.9235 0.3391 -0.0735 C 0 0 0 0 0 0 3.7615 -0.4152 -0.3838 O 0 0 0 0 0 0 2.5316 0.1303 -0.0878 C 0 0 0 0 0 0 1.3976 -0.6341 -0.4298 C 0 0 0 0 0 0 0.0994 -0.1572 -0.1648 C 0 0 0 0 0 0 -0.0776 1.0964 0.4489 C 0 0 0 0 0 0 1.0455 1.8699 0.7959 C 0 0 0 0 0 0 2.3443 1.3926 0.5305 C 0 0 0 0 0 0 6.2274 -1.6088 0.3655 O 0 0 0 0 0 0 13.0187 -3.4249 1.0907 H 0 0 0 0 0 0 11.7678 -4.6561 0.9523 H 0 0 0 0 0 0 12.1655 -3.6362 -0.4288 H 0 0 0 0 0 0 8.0028 -0.3404 -3.0053 H 0 0 0 0 0 0 10.2965 -1.3898 -4.1602 H 0 0 0 0 0 0 9.1729 -2.7218 -3.9173 H 0 0 0 0 0 0 6.6835 -2.3422 -4.6663 H 0 0 0 0 0 0 5.3535 -1.6030 -6.6291 H 0 0 0 0 0 0 6.3456 -0.0436 -8.2922 H 0 0 0 0 0 0 8.6718 0.7813 -7.9940 H 0 0 0 0 0 0 10.0117 0.0542 -6.0380 H 0 0 0 0 0 0 7.5247 0.9536 -1.3581 H 0 0 0 0 0 0 7.4941 0.9398 0.3807 H 0 0 0 0 0 0 4.9067 1.2791 -0.6280 H 0 0 0 0 0 0 4.9813 0.5708 0.9920 H 0 0 0 0 0 0 1.5229 -1.5974 -0.9019 H 0 0 0 0 0 0 -0.7611 -0.7534 -0.4327 H 0 0 0 0 0 0 -1.0736 1.4639 0.6530 H 0 0 0 0 0 0 0.9092 2.8326 1.2675 H 0 0 0 0 0 0 3.1765 2.0180 0.8138 H 0 0 0 0 0 0 5.3397 -1.9283 0.4908 H 0 0 0 0 0 0 10.1325 -2.0338 -1.1623 N 0 3 0 0 0 0 10.6770 -2.6172 -1.7817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 54 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 54 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00632464 > 22_R_32_24_21_23 > -27.5466 > 8.78255e-05 > 1 > 22_R_32_24_21_23 > 22_R_32_24_21_23 > ZINC00632464-40 $$$$ ZINC00634370 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.8681 0.9642 -5.1641 C 0 0 0 0 0 0 2.9807 1.1797 -3.9556 C 0 0 0 0 0 0 1.9441 2.1368 -4.0036 C 0 0 0 0 0 0 1.1159 2.3370 -2.8814 C 0 0 0 0 0 0 1.3275 1.5767 -1.7153 C 0 0 0 0 0 0 2.3565 0.6172 -1.6609 C 0 0 0 0 0 0 3.1850 0.4196 -2.7837 C 0 0 0 0 0 0 0.2575 1.8069 -0.2971 S 0 0 0 0 0 0 -0.3945 3.1215 -0.3661 O 0 0 0 0 0 0 0.9557 1.3840 0.9278 O 0 0 0 0 0 0 -1.0026 0.6367 -0.5490 N 0 0 0 0 0 0 -1.4374 -0.1498 0.6060 C 0 0 0 0 0 0 -2.2293 0.6391 1.6519 C 0 0 0 0 0 0 -3.4265 0.4013 1.7974 O 0 0 0 0 0 0 -1.5350 1.5444 2.3613 N 0 0 0 0 0 0 -1.9749 2.4547 3.3579 C 0 0 0 0 0 0 -3.1909 2.3209 4.0694 C 0 0 0 0 0 0 -3.5447 3.2614 5.0570 C 0 0 0 0 0 0 -2.6834 4.3400 5.3627 C 0 0 0 0 0 0 -1.4763 4.4755 4.6457 C 0 0 0 0 0 0 -1.1217 3.5369 3.6573 C 0 0 0 0 0 0 -3.0504 5.3569 6.4037 C 0 0 0 0 0 0 -2.6747 6.5213 6.3424 O 0 0 0 0 0 0 -3.7435 4.9069 7.4414 N 0 0 0 0 0 0 -1.6362 0.4628 -1.7255 C 0 0 0 0 0 0 -2.3658 1.5221 -2.3047 C 0 0 0 0 0 0 -3.0223 1.3416 -3.5367 C 0 0 0 0 0 0 -2.9557 0.1003 -4.1974 C 0 0 0 0 0 0 -2.2331 -0.9657 -3.6241 C 0 0 0 0 0 0 -1.5799 -0.7834 -2.3877 C 0 0 0 0 0 0 -2.1640 -2.3045 -4.3296 C 0 0 0 0 0 0 3.9883 1.8893 -5.7289 H 0 0 0 0 0 0 4.8599 0.6233 -4.8654 H 0 0 0 0 0 0 3.4309 0.2139 -5.8234 H 0 0 0 0 0 0 1.7779 2.7188 -4.8990 H 0 0 0 0 0 0 0.3160 3.0629 -2.9083 H 0 0 0 0 0 0 2.5025 0.0403 -0.7594 H 0 0 0 0 0 0 3.9749 -0.3168 -2.7413 H 0 0 0 0 0 0 -2.0630 -0.9844 0.2865 H 0 0 0 0 0 0 -0.5733 -0.6078 1.0871 H 0 0 0 0 0 0 -0.5693 1.6474 2.0694 H 0 0 0 0 0 0 -3.8707 1.5055 3.8739 H 0 0 0 0 0 0 -4.4904 3.1496 5.5656 H 0 0 0 0 0 0 -0.8184 5.3075 4.8555 H 0 0 0 0 0 0 -0.1915 3.6636 3.1215 H 0 0 0 0 0 0 -3.9813 3.9315 7.4954 H 0 0 0 0 0 0 -3.9775 5.5603 8.1700 H 0 0 0 0 0 0 -2.4339 2.4767 -1.8019 H 0 0 0 0 0 0 -3.5823 2.1568 -3.9712 H 0 0 0 0 0 0 -3.4657 -0.0295 -5.1415 H 0 0 0 0 0 0 -1.0242 -1.6005 -1.9515 H 0 0 0 0 0 0 -2.2829 -2.1858 -5.4070 H 0 0 0 0 0 0 -1.2043 -2.7899 -4.1496 H 0 0 0 0 0 0 -2.9553 -2.9614 -3.9675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00634370 > -43.4399 > 9.02429e-05 > 1 > ZINC00634370-41 $$$$ ZINC00634454 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.8144 2.3496 0.0184 C 0 0 0 0 0 0 -1.0218 1.8920 -1.0512 C 0 0 0 0 0 0 -0.0179 2.7203 -1.5878 C 0 0 0 0 0 0 0.1835 4.0042 -1.0483 C 0 0 0 0 0 0 -0.6053 4.4896 0.0348 C 0 0 0 0 0 0 -1.6012 3.6352 0.5537 C 0 0 0 0 0 0 -0.3061 5.7803 0.4694 N 0 0 0 0 0 0 0.6994 6.2866 -0.2637 C 0 0 0 0 0 0 1.3483 5.2329 -1.5291 S 0 0 0 0 0 0 1.2415 7.6388 -0.1139 C 0 0 0 0 0 0 0.4549 8.7892 -0.3575 C 0 0 0 0 0 0 0.9416 10.0369 -0.2097 N 0 0 0 0 0 0 2.2050 10.1305 0.1506 C 0 0 0 0 0 0 3.0563 9.1483 0.3852 N 0 0 0 0 0 0 2.5771 7.9029 0.2575 C 0 0 0 0 0 0 3.4661 6.9411 0.5275 N 0 0 0 0 0 0 2.6848 11.3900 0.2926 N 0 0 0 0 0 0 -1.0088 8.7041 -0.7397 C 0 0 0 0 0 0 -1.8988 8.7417 0.5099 C 0 0 0 0 0 0 -3.2185 8.0271 0.2579 C 0 0 0 0 0 0 -4.0047 8.4879 -0.5654 O 0 0 0 0 0 0 -3.4254 6.9119 0.9784 N 0 0 0 0 0 0 -4.5263 6.0158 0.9510 C 0 0 0 0 0 0 -4.7241 5.1949 2.0822 C 0 0 0 0 0 0 -5.7742 4.2567 2.1081 C 0 0 0 0 0 0 -6.6312 4.1267 0.9998 C 0 0 0 0 0 0 -6.4369 4.9349 -0.1352 C 0 0 0 0 0 0 -5.3875 5.8740 -0.1639 C 0 0 0 0 0 0 -7.9122 2.9731 1.0314 Cl 0 0 0 0 0 0 -2.5878 1.7147 0.4282 H 0 0 0 0 0 0 -1.1877 0.9044 -1.4616 H 0 0 0 0 0 0 0.5939 2.3804 -2.4108 H 0 0 0 0 0 0 -2.2118 3.9795 1.3715 H 0 0 0 0 0 0 3.1723 5.9863 0.6573 H 0 0 0 0 0 0 4.3488 7.2137 0.9302 H 0 0 0 0 0 0 3.6856 11.4871 0.3105 H 0 0 0 0 0 0 2.1349 12.1244 -0.1195 H 0 0 0 0 0 0 -1.2629 9.5394 -1.3936 H 0 0 0 0 0 0 -1.1846 7.8071 -1.3348 H 0 0 0 0 0 0 -1.3875 8.2567 1.3425 H 0 0 0 0 0 0 -2.0760 9.7720 0.8191 H 0 0 0 0 0 0 -2.6903 6.6905 1.6326 H 0 0 0 0 0 0 -4.0774 5.2811 2.9432 H 0 0 0 0 0 0 -5.9253 3.6350 2.9782 H 0 0 0 0 0 0 -7.0915 4.8325 -0.9881 H 0 0 0 0 0 0 -5.2553 6.4682 -1.0560 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00634454 > -134.545 > 0.000106827 > 1 > ZINC00634454-42 $$$$ ZINC00634454 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4351 1.7032 -0.1158 C 0 0 0 0 0 0 0.3170 1.4569 -1.2799 C 0 0 0 0 0 0 1.0562 2.4958 -1.8759 C 0 0 0 0 0 0 1.0361 3.7788 -1.2983 C 0 0 0 0 0 0 0.2805 4.0522 -0.1205 C 0 0 0 0 0 0 -0.4497 2.9918 0.4543 C 0 0 0 0 0 0 0.3448 5.3676 0.3411 N 0 0 0 0 0 0 1.1440 6.0939 -0.4529 C 0 0 0 0 0 0 1.8574 5.2429 -1.8304 S 0 0 0 0 0 0 1.4154 7.5213 -0.2643 C 0 0 0 0 0 0 0.3814 8.4802 -0.3053 C 0 0 0 0 0 0 1.9116 10.1845 0.0999 C 0 0 0 0 0 0 2.9314 9.3396 0.1392 N 0 0 0 0 0 0 2.7072 8.0284 -0.0340 C 0 0 0 0 0 0 3.8019 7.2602 0.0464 N 0 0 0 0 0 0 2.1855 11.5107 0.2884 N 0 0 0 0 0 0 -1.0771 8.1330 -0.5383 C 0 0 0 0 0 0 -1.8458 8.0106 0.7871 C 0 0 0 0 0 0 -3.3320 7.7865 0.5362 C 0 0 0 0 0 0 -3.9083 8.5366 -0.2463 O 0 0 0 0 0 0 -3.9136 6.7803 1.2118 N 0 0 0 0 0 0 -5.2633 6.3336 1.1701 C 0 0 0 0 0 0 -5.7055 5.5163 2.2335 C 0 0 0 0 0 0 -7.0235 5.0199 2.2539 C 0 0 0 0 0 0 -7.9103 5.3293 1.2067 C 0 0 0 0 0 0 -7.4767 6.1328 0.1369 C 0 0 0 0 0 0 -6.1594 6.6310 0.1134 C 0 0 0 0 0 0 -9.5223 4.7195 1.2325 Cl 0 0 0 0 0 0 -1.0010 0.9015 0.3396 H 0 0 0 0 0 0 0.3246 0.4654 -1.7157 H 0 0 0 0 0 0 1.6334 2.3097 -2.7707 H 0 0 0 0 0 0 -1.0259 3.1717 1.3481 H 0 0 0 0 0 0 3.7563 6.2537 -0.0281 H 0 0 0 0 0 0 4.7067 7.6587 0.2472 H 0 0 0 0 0 0 3.1497 11.7995 0.3699 H 0 0 0 0 0 0 1.4830 12.2197 0.1550 H 0 0 0 0 0 0 -1.5225 8.9058 -1.1675 H 0 0 0 0 0 0 -1.1706 7.2113 -1.1144 H 0 0 0 0 0 0 -1.4317 7.2034 1.3918 H 0 0 0 0 0 0 -1.7420 8.9264 1.3691 H 0 0 0 0 0 0 -3.3244 6.2956 1.8697 H 0 0 0 0 0 0 -5.0445 5.2651 3.0499 H 0 0 0 0 0 0 -7.3590 4.4002 3.0728 H 0 0 0 0 0 0 -8.1570 6.3653 -0.6695 H 0 0 0 0 0 0 -5.8626 7.2330 -0.7320 H 0 0 0 0 0 0 0.6583 9.7935 -0.1094 N 0 3 0 0 0 0 -0.1264 10.4503 -0.1350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 46 2 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00634454 > -79.5715 > 9.25148e-05 > 1 > ZINC00634454-43 $$$$ ZINC00634454 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4351 1.7032 -0.1158 C 0 0 0 0 0 0 0.3170 1.4569 -1.2799 C 0 0 0 0 0 0 1.0562 2.4958 -1.8759 C 0 0 0 0 0 0 1.0361 3.7788 -1.2983 C 0 0 0 0 0 0 0.2805 4.0522 -0.1205 C 0 0 0 0 0 0 -0.4497 2.9918 0.4543 C 0 0 0 0 0 0 0.3448 5.3676 0.3411 N 0 0 0 0 0 0 1.1440 6.0939 -0.4529 C 0 0 0 0 0 0 1.8574 5.2429 -1.8304 S 0 0 0 0 0 0 1.4154 7.5213 -0.2643 C 0 0 0 0 0 0 0.3814 8.4802 -0.3053 C 0 0 0 0 0 0 1.9116 10.1845 0.0999 C 0 0 0 0 0 0 2.9314 9.3396 0.1392 N 0 0 0 0 0 0 2.7072 8.0284 -0.0340 C 0 0 0 0 0 0 3.8019 7.2602 0.0464 N 0 0 0 0 0 0 2.1855 11.5107 0.2884 N 0 0 0 0 0 0 -1.0771 8.1330 -0.5383 C 0 0 0 0 0 0 -1.8458 8.0106 0.7871 C 0 0 0 0 0 0 -3.3320 7.7865 0.5362 C 0 0 0 0 0 0 -3.9083 8.5366 -0.2463 O 0 0 0 0 0 0 -3.9136 6.7803 1.2118 N 0 0 0 0 0 0 -5.2633 6.3336 1.1701 C 0 0 0 0 0 0 -5.7055 5.5163 2.2335 C 0 0 0 0 0 0 -7.0235 5.0199 2.2539 C 0 0 0 0 0 0 -7.9103 5.3293 1.2067 C 0 0 0 0 0 0 -7.4767 6.1328 0.1369 C 0 0 0 0 0 0 -6.1594 6.6310 0.1134 C 0 0 0 0 0 0 -9.5223 4.7195 1.2325 Cl 0 0 0 0 0 0 -1.0010 0.9015 0.3396 H 0 0 0 0 0 0 0.3246 0.4654 -1.7157 H 0 0 0 0 0 0 1.6334 2.3097 -2.7707 H 0 0 0 0 0 0 -1.0259 3.1717 1.3481 H 0 0 0 0 0 0 3.7563 6.2537 -0.0281 H 0 0 0 0 0 0 4.7067 7.6587 0.2472 H 0 0 0 0 0 0 3.1497 11.7995 0.3699 H 0 0 0 0 0 0 1.4830 12.2197 0.1550 H 0 0 0 0 0 0 -1.5225 8.9058 -1.1675 H 0 0 0 0 0 0 -1.1706 7.2113 -1.1144 H 0 0 0 0 0 0 -1.4317 7.2034 1.3918 H 0 0 0 0 0 0 -1.7420 8.9264 1.3691 H 0 0 0 0 0 0 -3.3244 6.2956 1.8697 H 0 0 0 0 0 0 -5.0445 5.2651 3.0499 H 0 0 0 0 0 0 -7.3590 4.4002 3.0728 H 0 0 0 0 0 0 -8.1570 6.3653 -0.6695 H 0 0 0 0 0 0 -5.8626 7.2330 -0.7320 H 0 0 0 0 0 0 0.6583 9.7935 -0.1094 N 0 3 0 0 0 0 -0.1264 10.4503 -0.1350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 46 2 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00634454 > -79.5715 > 9.25148e-05 > 1 > ZINC00634454-44 $$$$ ZINC00637983 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.2016 4.5514 -0.4892 C 0 0 0 0 0 0 2.0414 3.3541 -0.4353 N 0 0 0 0 0 0 1.4336 2.0801 -0.2732 C 0 0 0 0 0 0 2.2256 0.9816 -0.2227 C 0 0 0 0 0 0 3.6803 1.0640 -0.3475 C 0 0 0 0 0 0 4.4142 0.0780 -0.3364 O 0 0 0 0 0 0 4.1381 2.3218 -0.4882 N 0 0 0 0 0 0 5.1336 2.4344 -0.5739 H 0 0 0 0 0 0 3.4026 3.4634 -0.5364 C 0 0 0 0 0 0 3.9732 4.5445 -0.6691 O 0 0 0 0 0 0 1.3968 -0.1245 -0.0379 N 0 0 0 0 0 0 0.1481 0.4007 -0.0487 C 0 0 0 0 0 0 0.0950 1.7299 -0.1561 N 0 0 0 0 0 0 -0.9485 -0.4430 0.0273 N 0 0 0 0 0 0 -2.2800 -0.2577 0.0439 C 0 0 0 0 0 0 -2.8607 0.8754 0.6535 C 0 0 0 0 0 0 -4.2600 1.0360 0.6685 C 0 0 0 0 0 0 -5.0882 0.0622 0.0780 C 0 0 0 0 0 0 -4.5142 -1.0726 -0.5268 C 0 0 0 0 0 0 -3.1145 -1.2324 -0.5419 C 0 0 0 0 0 0 1.7772 -1.5233 0.1529 C 0 0 0 0 0 0 1.6418 -2.3666 -1.1273 C 0 0 1 0 0 0 2.0846 -1.8274 -1.9673 H 0 0 0 0 0 0 2.3168 -3.7380 -0.9967 C 0 0 0 0 0 0 2.3172 -4.3327 -2.2875 O 0 0 0 0 0 0 2.8798 -5.5817 -2.4307 C 0 0 0 0 0 0 3.4627 -6.3232 -1.3740 C 0 0 0 0 0 0 4.0152 -7.5970 -1.6132 C 0 0 0 0 0 0 3.9970 -8.1568 -2.9139 C 0 0 0 0 0 0 3.4170 -7.4152 -3.9602 C 0 0 0 0 0 0 2.8650 -6.1426 -3.7217 C 0 0 0 0 0 0 4.5131 -9.3924 -3.2362 O 0 0 0 0 0 0 5.1086 -10.1611 -2.2013 C 0 0 0 0 0 0 0.2692 -2.6081 -1.3779 O 0 0 0 0 0 0 1.4454 5.2241 0.3339 H 0 0 0 0 0 0 1.3620 5.0883 -1.4250 H 0 0 0 0 0 0 0.1389 4.3176 -0.4220 H 0 0 0 0 0 0 -0.6749 -1.3798 -0.2710 H 0 0 0 0 0 0 -2.2355 1.6288 1.1104 H 0 0 0 0 0 0 -4.6946 1.9087 1.1332 H 0 0 0 0 0 0 -6.1616 0.1865 0.0887 H 0 0 0 0 0 0 -5.1468 -1.8211 -0.9808 H 0 0 0 0 0 0 -2.6873 -2.1068 -1.0108 H 0 0 0 0 0 0 2.7986 -1.5647 0.5261 H 0 0 0 0 0 0 1.1684 -1.9442 0.9546 H 0 0 0 0 0 0 3.3467 -3.6093 -0.6587 H 0 0 0 0 0 0 1.7937 -4.3604 -0.2681 H 0 0 0 0 0 0 3.5012 -5.9394 -0.3665 H 0 0 0 0 0 0 4.4486 -8.1257 -0.7785 H 0 0 0 0 0 0 3.3966 -7.8291 -4.9577 H 0 0 0 0 0 0 2.4263 -5.5910 -4.5399 H 0 0 0 0 0 0 5.9651 -9.6459 -1.7645 H 0 0 0 0 0 0 4.3891 -10.3982 -1.4164 H 0 0 0 0 0 0 5.4672 -11.1037 -2.6146 H 0 0 0 0 0 0 0.2332 -3.1986 -2.1220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 34 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC00637983 > 22_S_34_24_21_23 > -43.1201 > 0.000118855 > 1 > 22_S_34_24_21_23 > 22_S_34_24_21_23 > ZINC00637983-45 $$$$ ZINC00637983 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.7242 4.5002 -0.5964 C 0 0 0 0 0 0 1.6962 3.4028 -0.5528 N 0 0 0 0 0 0 1.2762 2.0676 -0.3129 C 0 0 0 0 0 0 2.1664 1.0533 -0.2712 C 0 0 0 0 0 0 3.6149 1.3328 -0.4941 C 0 0 0 0 0 0 4.4618 0.4463 -0.4882 O 0 0 0 0 0 0 3.8946 2.6315 -0.7067 N 0 0 0 0 0 0 4.8644 2.8619 -0.8594 H 0 0 0 0 0 0 3.0240 3.6695 -0.7470 C 0 0 0 0 0 0 3.4353 4.8034 -0.9536 O 0 0 0 0 0 0 1.4878 -0.1133 -0.0254 N 0 0 0 0 0 0 0.1778 0.2023 0.0506 C 0 0 0 0 0 0 -0.8149 -0.6680 0.2235 N 0 0 0 0 0 0 -2.1316 -0.4012 0.2058 C 0 0 0 0 0 0 -2.7205 0.3797 1.2240 C 0 0 0 0 0 0 -4.0989 0.6654 1.1847 C 0 0 0 0 0 0 -4.8920 0.1699 0.1319 C 0 0 0 0 0 0 -4.3074 -0.6190 -0.8776 C 0 0 0 0 0 0 -2.9297 -0.9080 -0.8393 C 0 0 0 0 0 0 2.0195 -1.4847 0.1321 C 0 0 0 0 0 0 2.0261 -2.2793 -1.1869 C 0 0 1 0 0 0 2.6754 -1.7801 -1.9089 H 0 0 0 0 0 0 2.4952 -3.7288 -1.0058 C 0 0 0 0 0 0 2.6622 -4.2675 -2.3088 O 0 0 0 0 0 0 3.0858 -5.5728 -2.4273 C 0 0 0 0 0 0 3.3637 -6.4272 -1.3321 C 0 0 0 0 0 0 3.7923 -7.7519 -1.5489 C 0 0 0 0 0 0 3.9523 -8.2502 -2.8646 C 0 0 0 0 0 0 3.6753 -7.3967 -3.9487 C 0 0 0 0 0 0 3.2471 -6.0735 -3.7331 C 0 0 0 0 0 0 4.3656 -9.5281 -3.1679 O 0 0 0 0 0 0 4.6534 -10.4144 -2.0961 C 0 0 0 0 0 0 0.7074 -2.3206 -1.6950 O 0 0 0 0 0 0 0.9636 5.2545 0.1561 H 0 0 0 0 0 0 0.7464 4.9921 -1.5712 H 0 0 0 0 0 0 -0.2997 4.1741 -0.4175 H 0 0 0 0 0 0 -0.5987 -1.6190 -0.0733 H 0 0 0 0 0 0 -2.1322 0.7446 2.0538 H 0 0 0 0 0 0 -4.5550 1.2521 1.9697 H 0 0 0 0 0 0 -5.9523 0.3819 0.1057 H 0 0 0 0 0 0 -4.9195 -1.0093 -1.6787 H 0 0 0 0 0 0 -2.4973 -1.5177 -1.6209 H 0 0 0 0 0 0 3.0269 -1.4243 0.5449 H 0 0 0 0 0 0 1.4224 -2.0001 0.8869 H 0 0 0 0 0 0 3.4512 -3.7448 -0.4793 H 0 0 0 0 0 0 1.7730 -4.3035 -0.4226 H 0 0 0 0 0 0 3.2578 -6.0959 -0.3111 H 0 0 0 0 0 0 3.9929 -8.3689 -0.6865 H 0 0 0 0 0 0 3.7940 -7.7646 -4.9575 H 0 0 0 0 0 0 3.0419 -5.4384 -4.5820 H 0 0 0 0 0 0 5.4682 -10.0387 -1.4757 H 0 0 0 0 0 0 3.7740 -10.5869 -1.4741 H 0 0 0 0 0 0 4.9647 -11.3777 -2.5000 H 0 0 0 0 0 0 0.7188 -2.9474 -2.4119 H 0 0 0 0 0 0 0.0344 1.5315 -0.1042 N 0 3 0 0 0 0 -0.8576 2.0088 -0.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 55 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 33 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00637983 > 21_S_33_23_20_22 > -30.085 > 9.64794e-05 > 1 > 21_S_33_23_20_22 > 21_S_33_23_20_22 > ZINC00637983-46 $$$$ ZINC00638913 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.4287 3.5739 4.9511 C 0 0 0 0 0 0 -1.9648 2.8769 3.6886 C 0 0 0 0 0 0 -2.8950 2.1912 2.8779 C 0 0 0 0 0 0 -2.4627 1.5389 1.7059 C 0 0 0 0 0 0 -1.1006 1.5711 1.3523 C 0 0 0 0 0 0 -0.1665 2.2541 2.1548 C 0 0 0 0 0 0 -0.6005 2.9061 3.3265 C 0 0 0 0 0 0 -0.5714 0.7661 -0.1571 S 0 0 0 0 0 0 -1.0060 -0.6365 -0.1304 O 0 0 0 0 0 0 0.8304 1.1210 -0.4214 O 0 0 0 0 0 0 -1.5197 1.5462 -1.3479 N 0 0 1 0 0 0 -1.2652 2.9513 -1.6444 C 0 0 0 0 0 0 -1.7616 3.3181 -3.0280 C 0 0 0 0 0 0 -3.1430 3.2849 -3.3091 C 0 0 0 0 0 0 -3.6115 3.6181 -4.5944 C 0 0 0 0 0 0 -2.6992 3.9814 -5.6036 C 0 0 0 0 0 0 -1.3158 4.0085 -5.3316 C 0 0 0 0 0 0 -0.8495 3.6784 -4.0419 C 0 0 0 0 0 0 -0.3414 4.4074 -6.4209 C 0 0 0 0 0 0 -0.5207 5.8032 -6.8039 N 0 0 2 0 0 0 0.7791 6.6324 -7.5446 S 0 0 0 0 0 0 0.3300 8.0158 -7.7478 O 0 0 0 0 0 0 1.9849 6.3340 -6.7584 O 0 0 0 0 0 0 0.9055 5.8189 -9.1347 C 0 0 0 0 0 0 2.1043 5.1828 -9.5107 C 0 0 0 0 0 0 2.1822 4.5235 -10.7540 C 0 0 0 0 0 0 1.0623 4.4986 -11.6132 C 0 0 0 0 0 0 -0.1362 5.1376 -11.2282 C 0 0 0 0 0 0 -0.2157 5.7972 -9.9854 C 0 0 0 0 0 0 1.1495 3.7940 -12.9513 C 0 0 0 0 0 0 -2.3780 2.8899 5.7987 H 0 0 0 0 0 0 -1.8037 4.4399 5.1713 H 0 0 0 0 0 0 -3.4578 3.9203 4.8507 H 0 0 0 0 0 0 -3.9403 2.1607 3.1509 H 0 0 0 0 0 0 -3.1617 1.0105 1.0738 H 0 0 0 0 0 0 0.8753 2.2726 1.8689 H 0 0 0 0 0 0 0.1178 3.4259 3.9446 H 0 0 0 0 0 0 -1.5788 0.9773 -2.1900 H 0 0 0 0 0 0 -1.7535 3.5758 -0.8952 H 0 0 0 0 0 0 -0.1951 3.1544 -1.5744 H 0 0 0 0 0 0 -3.8450 3.0024 -2.5372 H 0 0 0 0 0 0 -4.6708 3.5949 -4.8063 H 0 0 0 0 0 0 -3.0616 4.2407 -6.5883 H 0 0 0 0 0 0 0.2105 3.7015 -3.8298 H 0 0 0 0 0 0 0.6808 4.2496 -6.0725 H 0 0 0 0 0 0 -0.4777 3.7695 -7.2951 H 0 0 0 0 0 0 -0.9230 6.3619 -6.0540 H 0 0 0 0 0 0 2.9557 5.2054 -8.8459 H 0 0 0 0 0 0 3.1043 4.0397 -11.0439 H 0 0 0 0 0 0 -0.9963 5.1267 -11.8826 H 0 0 0 0 0 0 -1.1257 6.2903 -9.6752 H 0 0 0 0 0 0 1.4912 4.4875 -13.7201 H 0 0 0 0 0 0 1.8486 2.9582 -12.9079 H 0 0 0 0 0 0 0.1769 3.4019 -13.2506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00638913 > -32.3632 > 8.83445e-05 > 1 > 11_R_8_12_38 > 20_R_21_19_47 > 11_R_8_12_38 > 20_R_21_19_47 > ZINC00638913-47 $$$$ ZINC00639322 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.7007 1.1659 2.4075 C 0 0 0 0 0 0 -0.5346 1.7800 1.1513 C 0 0 0 0 0 0 -0.5253 0.9997 -0.0243 C 0 0 0 0 0 0 -0.6960 -0.3956 0.0639 C 0 0 0 0 0 0 -0.8618 -1.0115 1.3195 C 0 0 0 0 0 0 -0.8640 -0.2308 2.4922 C 0 0 0 0 0 0 -1.0219 -0.8155 3.6859 N 0 0 0 0 0 0 -0.3656 1.5818 -1.2549 O 0 0 0 0 0 0 0.8107 2.2457 -1.4837 C 0 0 0 0 0 0 2.0434 1.5564 -1.4700 C 0 0 0 0 0 0 3.2461 2.2539 -1.7002 C 0 0 0 0 0 0 3.2101 3.6399 -1.9511 C 0 0 0 0 0 0 1.9831 4.3324 -1.9751 C 0 0 0 0 0 0 0.7824 3.6308 -1.7463 C 0 0 0 0 0 0 4.7421 4.5389 -2.1768 S 0 0 0 0 0 0 5.7486 3.6010 -2.6997 O 0 0 0 0 0 0 4.4387 5.7866 -2.8959 O 0 0 0 0 0 0 5.1956 4.9625 -0.4972 C 0 0 0 0 0 0 4.6879 6.1406 0.0854 C 0 0 0 0 0 0 5.0023 6.4468 1.4246 C 0 0 0 0 0 0 5.8158 5.5728 2.1791 C 0 0 0 0 0 0 6.3289 4.4013 1.5852 C 0 0 0 0 0 0 6.0152 4.0905 0.2468 C 0 0 0 0 0 0 6.1240 5.8542 3.4839 O 0 0 0 0 0 0 5.0834 5.9073 4.3743 C 0 0 0 0 0 0 4.8178 7.1103 5.0569 C 0 0 0 0 0 0 3.7530 7.1839 5.9757 C 0 0 0 0 0 0 2.9535 6.0499 6.2195 C 0 0 0 0 0 0 3.2204 4.8428 5.5441 C 0 0 0 0 0 0 4.2852 4.7711 4.6254 C 0 0 0 0 0 0 1.9415 6.1191 7.0930 N 0 0 0 0 0 0 -0.7012 1.7767 3.2982 H 0 0 0 0 0 0 -0.4125 2.8510 1.0899 H 0 0 0 0 0 0 -0.6970 -0.9942 -0.8347 H 0 0 0 0 0 0 -0.9866 -2.0832 1.3697 H 0 0 0 0 0 0 -1.1777 -0.2622 4.5159 H 0 0 0 0 0 0 -1.2811 -1.7893 3.7528 H 0 0 0 0 0 0 2.0647 0.4933 -1.2777 H 0 0 0 0 0 0 4.1938 1.7349 -1.6870 H 0 0 0 0 0 0 1.9696 5.3950 -2.1714 H 0 0 0 0 0 0 -0.1628 4.1538 -1.7667 H 0 0 0 0 0 0 4.0626 6.8016 -0.4974 H 0 0 0 0 0 0 4.6163 7.3491 1.8766 H 0 0 0 0 0 0 6.9597 3.7398 2.1613 H 0 0 0 0 0 0 6.4003 3.1917 -0.2132 H 0 0 0 0 0 0 5.4318 7.9791 4.8723 H 0 0 0 0 0 0 3.5600 8.1155 6.4869 H 0 0 0 0 0 0 2.6162 3.9655 5.7220 H 0 0 0 0 0 0 4.4887 3.8436 4.1116 H 0 0 0 0 0 0 1.4586 5.2842 7.3915 H 0 0 0 0 0 0 1.8270 6.9281 7.6864 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00639322 > 13.4257 > 5.56009e-05 > 1 > ZINC00639322-48 $$$$ ZINC00639855 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.9269 0.0200 0.6768 C 0 0 0 0 0 0 -1.2138 1.4988 0.8972 C 0 0 0 0 0 0 -1.8592 1.8463 1.8822 O 0 0 0 0 0 0 -0.7047 2.3393 -0.0196 N 0 0 0 0 0 0 -0.8154 3.7542 -0.0812 C 0 0 0 0 0 0 0.1930 4.4576 -0.7772 C 0 0 0 0 0 0 0.1379 5.8614 -0.8866 C 0 0 0 0 0 0 -0.9395 6.5628 -0.3140 C 0 0 0 0 0 0 -1.9607 5.8743 0.3657 C 0 0 0 0 0 0 -1.9011 4.4715 0.4808 C 0 0 0 0 0 0 -0.9945 8.3504 -0.4057 S 0 0 0 0 0 0 0.1227 8.8473 -1.2233 O 0 0 0 0 0 0 -2.3772 8.7838 -0.6485 O 0 0 0 0 0 0 -0.6566 8.8175 1.2157 N 0 0 0 0 0 0 0.3067 8.3183 2.0166 C 0 0 0 0 0 0 1.6336 8.2735 1.5327 C 0 0 0 0 0 0 2.6699 7.7341 2.3142 C 0 0 0 0 0 0 2.3904 7.2276 3.5937 C 0 0 0 0 0 0 1.0768 7.2788 4.0951 C 0 0 0 0 0 0 0.0228 7.8396 3.3318 C 0 0 0 0 0 0 -1.3701 7.8643 3.9155 C 0 0 0 0 0 0 -2.3678 7.7736 3.2011 O 0 0 0 0 0 0 -1.4465 8.0652 5.2365 N 0 0 0 0 0 0 -2.7018 8.1530 5.9716 C 0 0 0 0 0 0 -2.4494 8.3136 7.4772 C 0 0 0 0 0 0 -3.7430 8.4082 8.2619 C 0 0 0 0 0 0 -4.3277 9.6669 8.5165 C 0 0 0 0 0 0 -5.5325 9.7532 9.2408 C 0 0 0 0 0 0 -6.1573 8.5825 9.7123 C 0 0 0 0 0 0 -5.5771 7.3247 9.4584 C 0 0 0 0 0 0 -4.3723 7.2370 8.7343 C 0 0 0 0 0 0 -1.4125 -0.5786 1.4483 H 0 0 0 0 0 0 -1.3062 -0.3050 -0.2920 H 0 0 0 0 0 0 0.1446 -0.1738 0.7219 H 0 0 0 0 0 0 -0.1230 1.9132 -0.7226 H 0 0 0 0 0 0 1.0257 3.9311 -1.2205 H 0 0 0 0 0 0 0.9161 6.4060 -1.4012 H 0 0 0 0 0 0 -2.7785 6.4287 0.8043 H 0 0 0 0 0 0 -2.7000 3.9647 1.0025 H 0 0 0 0 0 0 -1.5453 8.8985 1.6959 H 0 0 0 0 0 0 1.8706 8.6585 0.5511 H 0 0 0 0 0 0 3.6776 7.7052 1.9258 H 0 0 0 0 0 0 3.1837 6.7988 4.1898 H 0 0 0 0 0 0 0.8863 6.8661 5.0749 H 0 0 0 0 0 0 -0.5834 8.1907 5.7402 H 0 0 0 0 0 0 -3.2818 8.9976 5.5948 H 0 0 0 0 0 0 -3.2951 7.2555 5.7847 H 0 0 0 0 0 0 -1.8698 7.4704 7.8558 H 0 0 0 0 0 0 -1.8548 9.2081 7.6684 H 0 0 0 0 0 0 -3.8581 10.5710 8.1563 H 0 0 0 0 0 0 -5.9789 10.7180 9.4336 H 0 0 0 0 0 0 -7.0823 8.6492 10.2667 H 0 0 0 0 0 0 -6.0578 6.4263 9.8180 H 0 0 0 0 0 0 -3.9371 6.2668 8.5417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00639855 > -5.02466 > 8.76485e-05 > 1 > ZINC00639855-49 $$$$ ZINC00640443 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.9260 -14.8990 -2.9324 C 0 0 0 0 0 0 4.9403 -13.5621 -2.4544 O 0 0 0 0 0 0 3.9715 -12.6947 -2.9099 C 0 0 0 0 0 0 2.9639 -13.0453 -3.8392 C 0 0 0 0 0 0 2.0149 -12.0933 -4.2557 C 0 0 0 0 0 0 2.0504 -10.7711 -3.7509 C 0 0 0 0 0 0 3.0500 -10.4181 -2.8183 C 0 0 0 0 0 0 4.0051 -11.3793 -2.4083 C 0 0 0 0 0 0 3.0179 -9.0720 -2.3662 N 0 0 0 0 0 0 3.7157 -8.4525 -1.3996 C 0 0 0 0 0 0 4.5814 -8.9860 -0.7113 O 0 0 0 0 0 0 3.4046 -6.9739 -1.1776 C 0 0 0 0 0 0 1.6656 -6.5217 -1.4690 S 0 0 0 0 0 0 1.7429 -4.7405 -1.1600 C 0 0 0 0 0 0 0.4853 -4.1666 -1.3095 N 0 0 0 0 0 0 -0.3002 -4.7496 -1.5431 H 0 0 0 0 0 0 0.2313 -2.8532 -1.1528 C 0 0 0 0 0 0 -0.9169 -2.4403 -1.3099 O 0 0 0 0 0 0 1.3974 -2.0167 -0.8047 C 0 0 0 0 0 0 2.5972 -2.6451 -0.6517 C 0 0 0 0 0 0 2.7679 -4.0143 -0.8461 N 0 0 0 0 0 0 3.7910 -2.0382 -0.3179 N 0 0 0 0 0 0 1.2402 -0.5691 -0.5331 C 0 0 0 0 0 0 0.6857 0.2816 -1.5148 C 0 0 0 0 0 0 0.5449 1.6600 -1.2610 C 0 0 0 0 0 0 0.9565 2.1957 -0.0253 C 0 0 0 0 0 0 1.5065 1.3520 0.9590 C 0 0 0 0 0 0 1.6474 -0.0266 0.7068 C 0 0 0 0 0 0 1.1569 -9.7824 -4.1157 O 0 0 0 0 0 0 0.1279 -10.1135 -5.0372 C 0 0 0 0 0 0 3.9978 -15.4072 -2.6678 H 0 0 0 0 0 0 5.0652 -14.9372 -4.0136 H 0 0 0 0 0 0 5.7461 -15.4525 -2.4753 H 0 0 0 0 0 0 2.8981 -14.0404 -4.2511 H 0 0 0 0 0 0 1.2679 -12.4065 -4.9679 H 0 0 0 0 0 0 4.7859 -11.1340 -1.7054 H 0 0 0 0 0 0 2.3094 -8.5142 -2.8210 H 0 0 0 0 0 0 4.0451 -6.3848 -1.8344 H 0 0 0 0 0 0 3.6698 -6.7060 -0.1540 H 0 0 0 0 0 0 3.8663 -1.0302 -0.2842 H 0 0 0 0 0 0 4.6608 -2.5497 -0.3392 H 0 0 0 0 0 0 0.3617 -0.1226 -2.4633 H 0 0 0 0 0 0 0.1163 2.3048 -2.0144 H 0 0 0 0 0 0 0.8445 3.2526 0.1694 H 0 0 0 0 0 0 1.8158 1.7608 1.9099 H 0 0 0 0 0 0 2.0625 -0.6709 1.4690 H 0 0 0 0 0 0 -0.4934 -9.2355 -5.2136 H 0 0 0 0 0 0 0.5385 -10.4244 -5.9988 H 0 0 0 0 0 0 -0.5187 -10.9009 -4.6475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00640443 > -9.37258 > 0.000105453 > 1 > ZINC00640443-50 $$$$ ZINC00640443 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5708 -7.7958 -6.3025 C 0 0 0 0 0 0 1.1756 -8.1189 -4.9777 O 0 0 0 0 0 0 2.1556 -8.2585 -4.0196 C 0 0 0 0 0 0 3.5389 -8.0908 -4.2678 C 0 0 0 0 0 0 4.4719 -8.2300 -3.2237 C 0 0 0 0 0 0 4.0411 -8.5326 -1.9116 C 0 0 0 0 0 0 2.6649 -8.7085 -1.6587 C 0 0 0 0 0 0 1.7312 -8.5744 -2.7141 C 0 0 0 0 0 0 2.3239 -8.9482 -0.3016 N 0 0 0 0 0 0 1.1254 -8.9312 0.3025 C 0 0 0 0 0 0 0.0510 -9.0449 -0.2813 O 0 0 0 0 0 0 1.1354 -8.7900 1.8286 C 0 0 0 0 0 0 2.3501 -7.5837 2.4663 S 0 0 0 0 0 0 2.1272 -6.2794 1.2807 C 0 0 0 0 0 0 3.1955 -5.9972 0.5541 N 0 0 0 0 0 0 3.7819 -4.3252 -1.9844 H 0 0 0 0 0 0 2.9956 -5.1901 -0.4940 C 0 0 0 0 0 0 4.0646 -4.8942 -1.2848 O 0 0 0 0 0 0 1.7292 -4.6639 -0.8143 C 0 0 0 0 0 0 0.6986 -5.0226 0.0775 C 0 0 0 0 0 0 0.8909 -5.8294 1.1221 N 0 0 0 0 0 0 -0.5551 -4.5958 -0.0876 N 0 0 0 0 0 0 1.5145 -3.8307 -2.0102 C 0 0 0 0 0 0 1.3465 -2.4334 -1.9008 C 0 0 0 0 0 0 1.1553 -1.6432 -3.0504 C 0 0 0 0 0 0 1.1288 -2.2443 -4.3228 C 0 0 0 0 0 0 1.2918 -3.6370 -4.4422 C 0 0 0 0 0 0 1.4838 -4.4244 -3.2915 C 0 0 0 0 0 0 4.9006 -8.6664 -0.8419 O 0 0 0 0 0 0 6.1454 -7.9876 -0.9164 C 0 0 0 0 0 0 2.0822 -6.8331 -6.3417 H 0 0 0 0 0 0 2.2157 -8.5672 -6.7256 H 0 0 0 0 0 0 0.6854 -7.7243 -6.9340 H 0 0 0 0 0 0 3.9125 -7.8543 -5.2519 H 0 0 0 0 0 0 5.5188 -8.1007 -3.4499 H 0 0 0 0 0 0 0.6721 -8.6944 -2.5477 H 0 0 0 0 0 0 3.1266 -8.9180 0.3143 H 0 0 0 0 0 0 1.3156 -9.7633 2.2828 H 0 0 0 0 0 0 0.1444 -8.4656 2.1477 H 0 0 0 0 0 0 -0.8078 -4.2234 -0.9903 H 0 0 0 0 0 0 -1.2746 -5.1009 0.4055 H 0 0 0 0 0 0 1.3616 -1.9589 -0.9291 H 0 0 0 0 0 0 1.0260 -0.5746 -2.9547 H 0 0 0 0 0 0 0.9783 -1.6384 -5.2050 H 0 0 0 0 0 0 1.2637 -4.1042 -5.4161 H 0 0 0 0 0 0 1.5980 -5.4948 -3.3994 H 0 0 0 0 0 0 6.6131 -7.9870 0.0680 H 0 0 0 0 0 0 6.8283 -8.4846 -1.6060 H 0 0 0 0 0 0 6.0192 -6.9473 -1.2202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00640443 > -134.107 > 9.57615e-05 > 1 > ZINC00640443-51 $$$$ ZINC00640443 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5708 -7.7958 -6.3025 C 0 0 0 0 0 0 1.1756 -8.1189 -4.9777 O 0 0 0 0 0 0 2.1556 -8.2585 -4.0196 C 0 0 0 0 0 0 3.5389 -8.0908 -4.2678 C 0 0 0 0 0 0 4.4719 -8.2300 -3.2237 C 0 0 0 0 0 0 4.0411 -8.5326 -1.9116 C 0 0 0 0 0 0 2.6649 -8.7085 -1.6587 C 0 0 0 0 0 0 1.7312 -8.5744 -2.7141 C 0 0 0 0 0 0 2.3239 -8.9482 -0.3016 N 0 0 0 0 0 0 1.1254 -8.9312 0.3025 C 0 0 0 0 0 0 0.0510 -9.0449 -0.2813 O 0 0 0 0 0 0 1.1354 -8.7900 1.8286 C 0 0 0 0 0 0 2.3501 -7.5837 2.4663 S 0 0 0 0 0 0 2.1272 -6.2794 1.2807 C 0 0 0 0 0 0 3.1955 -5.9972 0.5541 N 0 0 0 0 0 0 3.7819 -4.3252 -1.9844 H 0 0 0 0 0 0 2.9956 -5.1901 -0.4940 C 0 0 0 0 0 0 4.0646 -4.8942 -1.2848 O 0 0 0 0 0 0 1.7292 -4.6639 -0.8143 C 0 0 0 0 0 0 0.6986 -5.0226 0.0775 C 0 0 0 0 0 0 0.8909 -5.8294 1.1221 N 0 0 0 0 0 0 -0.5551 -4.5958 -0.0876 N 0 0 0 0 0 0 1.5145 -3.8307 -2.0102 C 0 0 0 0 0 0 1.3465 -2.4334 -1.9008 C 0 0 0 0 0 0 1.1553 -1.6432 -3.0504 C 0 0 0 0 0 0 1.1288 -2.2443 -4.3228 C 0 0 0 0 0 0 1.2918 -3.6370 -4.4422 C 0 0 0 0 0 0 1.4838 -4.4244 -3.2915 C 0 0 0 0 0 0 4.9006 -8.6664 -0.8419 O 0 0 0 0 0 0 6.1454 -7.9876 -0.9164 C 0 0 0 0 0 0 2.0822 -6.8331 -6.3417 H 0 0 0 0 0 0 2.2157 -8.5672 -6.7256 H 0 0 0 0 0 0 0.6854 -7.7243 -6.9340 H 0 0 0 0 0 0 3.9125 -7.8543 -5.2519 H 0 0 0 0 0 0 5.5188 -8.1007 -3.4499 H 0 0 0 0 0 0 0.6721 -8.6944 -2.5477 H 0 0 0 0 0 0 3.1266 -8.9180 0.3143 H 0 0 0 0 0 0 1.3156 -9.7633 2.2828 H 0 0 0 0 0 0 0.1444 -8.4656 2.1477 H 0 0 0 0 0 0 -0.8078 -4.2234 -0.9903 H 0 0 0 0 0 0 -1.2746 -5.1009 0.4055 H 0 0 0 0 0 0 1.3616 -1.9589 -0.9291 H 0 0 0 0 0 0 1.0260 -0.5746 -2.9547 H 0 0 0 0 0 0 0.9783 -1.6384 -5.2050 H 0 0 0 0 0 0 1.2637 -4.1042 -5.4161 H 0 0 0 0 0 0 1.5980 -5.4948 -3.3994 H 0 0 0 0 0 0 6.6131 -7.9870 0.0680 H 0 0 0 0 0 0 6.8283 -8.4846 -1.6060 H 0 0 0 0 0 0 6.0192 -6.9473 -1.2202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00640443 > -134.107 > 9.57615e-05 > 1 > ZINC00640443-52 $$$$ ZINC00642505 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.5616 4.2194 0.5915 C 0 0 0 0 0 0 0.6098 3.3470 -0.5280 O 0 0 0 0 0 0 0.8288 2.0071 -0.2967 C 0 0 0 0 0 0 0.9332 1.1737 -1.4274 C 0 0 0 0 0 0 1.1586 -0.2090 -1.2879 C 0 0 0 0 0 0 1.2974 -0.7802 -0.0075 C 0 0 0 0 0 0 1.1687 0.0442 1.1324 C 0 0 0 0 0 0 0.9454 1.4274 0.9906 C 0 0 0 0 0 0 1.4741 -2.1863 0.0817 N 0 0 0 0 0 0 2.3162 -2.9060 0.8685 C 0 0 0 0 0 0 3.4845 -2.3590 1.9122 S 0 0 0 0 0 0 2.1299 -4.2295 0.6832 N 0 0 0 0 0 0 1.1137 -4.8589 -0.0515 N 0 0 0 0 0 0 1.1870 -6.2150 -0.2253 C 0 0 0 0 0 0 0.0160 -6.8277 -0.3026 N 0 0 0 0 0 0 0.0674 -8.1713 -0.4649 C 0 0 0 0 0 0 1.3246 -8.8367 -0.5122 C 0 0 0 0 0 0 2.4676 -8.1095 -0.4161 N 0 0 0 0 0 0 2.3992 -6.7786 -0.2727 N 0 0 0 0 0 0 1.5112 -10.2968 -0.6416 C 0 0 0 0 0 0 0.8311 -11.2002 0.2079 C 0 0 0 0 0 0 1.0044 -12.5914 0.0726 C 0 0 0 0 0 0 1.8686 -13.1003 -0.9139 C 0 0 0 0 0 0 2.5598 -12.2149 -1.7611 C 0 0 0 0 0 0 2.3816 -10.8247 -1.6229 C 0 0 0 0 0 0 -1.2466 -8.8337 -0.5996 C 0 0 0 0 0 0 -1.5103 -9.7281 -1.6625 C 0 0 0 0 0 0 -2.7620 -10.3630 -1.7816 C 0 0 0 0 0 0 -3.7739 -10.1053 -0.8386 C 0 0 0 0 0 0 -3.5313 -9.2107 0.2200 C 0 0 0 0 0 0 -2.2769 -8.5801 0.3347 C 0 0 0 0 0 0 0.4149 5.2421 0.2445 H 0 0 0 0 0 0 -0.2704 3.9734 1.2525 H 0 0 0 0 0 0 1.4938 4.1941 1.1576 H 0 0 0 0 0 0 0.8410 1.6043 -2.4135 H 0 0 0 0 0 0 1.2364 -0.8224 -2.1734 H 0 0 0 0 0 0 1.2416 -0.3761 2.1248 H 0 0 0 0 0 0 0.8651 2.0199 1.8885 H 0 0 0 0 0 0 1.0200 -2.7338 -0.6320 H 0 0 0 0 0 0 2.7815 -4.8790 1.1136 H 0 0 0 0 0 0 0.1710 -4.5705 0.1572 H 0 0 0 0 0 0 0.1661 -10.8270 0.9735 H 0 0 0 0 0 0 0.4753 -13.2679 0.7283 H 0 0 0 0 0 0 2.0053 -14.1674 -1.0173 H 0 0 0 0 0 0 3.2299 -12.6009 -2.5159 H 0 0 0 0 0 0 2.9213 -10.1544 -2.2772 H 0 0 0 0 0 0 -0.7432 -9.9346 -2.3952 H 0 0 0 0 0 0 -2.9453 -11.0472 -2.5977 H 0 0 0 0 0 0 -4.7355 -10.5903 -0.9291 H 0 0 0 0 0 0 -4.3076 -9.0064 0.9435 H 0 0 0 0 0 0 -2.0999 -7.8922 1.1491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00642505 > -5.69621 > 0.000126815 > 1 > ZINC00642505-53 $$$$ ZINC00644800 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.1985 3.5457 8.4290 C 0 0 0 0 0 0 -2.1621 3.5296 7.3863 O 0 0 0 0 0 0 -1.7810 3.0433 6.1553 C 0 0 0 0 0 0 -2.7527 3.0525 5.1368 C 0 0 0 0 0 0 -2.4553 2.5754 3.8461 C 0 0 0 0 0 0 -1.1634 2.0817 3.5481 C 0 0 0 0 0 0 -0.1909 2.0604 4.5696 C 0 0 0 0 0 0 -0.4913 2.5389 5.8598 C 0 0 0 0 0 0 -0.7857 1.5642 2.2783 N 0 0 0 0 0 0 -1.3685 1.7366 1.0789 C 0 0 0 0 0 0 -2.3715 2.4174 0.8794 O 0 0 0 0 0 0 -0.6992 1.0284 -0.0943 C 0 0 0 0 0 0 -0.8096 1.8340 -1.3973 C 0 0 0 0 0 0 -0.1158 1.1232 -2.5349 C 0 0 0 0 0 0 -0.8342 0.4183 -3.5079 C 0 0 0 0 0 0 -0.0837 -0.2233 -4.5081 C 0 0 0 0 0 0 1.2601 -0.1459 -4.5039 N 0 0 0 0 0 0 1.8324 0.5422 -3.5314 C 0 0 0 0 0 0 1.2262 1.1735 -2.5422 N 0 0 0 0 0 0 3.1960 0.6279 -3.5195 N 0 0 0 0 0 0 4.0303 0.1083 -4.4385 C 0 0 0 0 0 0 4.7919 -0.3118 -5.2020 N 0 0 0 0 0 0 -0.6968 -1.0093 -5.6029 C 0 0 0 0 0 0 -1.9715 -1.6031 -5.4501 C 0 0 0 0 0 0 -2.5568 -2.3429 -6.4949 C 0 0 0 0 0 0 -1.8684 -2.4982 -7.7090 C 0 0 0 0 0 0 -0.5977 -1.9249 -7.8957 C 0 0 0 0 0 0 -0.0233 -1.1809 -6.8366 C 0 0 0 0 0 0 0.0009 -2.1354 -9.1212 O 0 0 0 0 0 0 1.3050 -1.6087 -9.3218 C 0 0 0 0 0 0 -2.4185 -3.2104 -8.7287 O 0 0 0 0 0 0 -1.6497 3.9637 9.3289 H 0 0 0 0 0 0 -0.8552 2.5388 8.6699 H 0 0 0 0 0 0 -0.3415 4.1690 8.1704 H 0 0 0 0 0 0 -3.7422 3.4295 5.3495 H 0 0 0 0 0 0 -3.2405 2.5933 3.1056 H 0 0 0 0 0 0 0.8015 1.6821 4.3739 H 0 0 0 0 0 0 0.2866 2.5075 6.6067 H 0 0 0 0 0 0 0.0665 1.0278 2.2678 H 0 0 0 0 0 0 -1.1665 0.0519 -0.2228 H 0 0 0 0 0 0 0.3531 0.8509 0.1309 H 0 0 0 0 0 0 -1.8555 1.9991 -1.6601 H 0 0 0 0 0 0 -0.3641 2.8220 -1.2726 H 0 0 0 0 0 0 -1.9130 0.3867 -3.4928 H 0 0 0 0 0 0 3.5619 1.1833 -2.7669 H 0 0 0 0 0 0 -2.5080 -1.5043 -4.5191 H 0 0 0 0 0 0 -3.5299 -2.7938 -6.3659 H 0 0 0 0 0 0 0.9482 -0.7242 -6.9457 H 0 0 0 0 0 0 2.0171 -2.0208 -8.6051 H 0 0 0 0 0 0 1.6520 -1.8748 -10.3202 H 0 0 0 0 0 0 1.3106 -0.5201 -9.2508 H 0 0 0 0 0 0 -1.8090 -3.2069 -9.4549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00644800 > -153.879 > 7.51579e-05 > 1 > ZINC00644800-54 $$$$ ZINC00654526 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 7.1965 5.7796 1.3735 C 0 0 0 0 0 0 8.4306 5.1550 1.1119 C 0 0 0 0 0 0 8.4603 3.9251 0.4292 C 0 0 0 0 0 0 7.2538 3.3334 0.0160 C 0 0 0 0 0 0 5.9854 3.9405 0.2673 C 0 0 0 0 0 0 5.9911 5.1787 0.9557 C 0 0 0 0 0 0 4.9885 3.0598 -0.2870 C 0 0 0 0 0 0 5.6264 1.9852 -0.8473 C 0 0 0 0 0 0 6.9898 2.1546 -0.6592 N 0 0 0 0 0 0 7.6869 1.5029 -0.9882 H 0 0 0 0 0 0 3.5337 3.2363 -0.2769 C 0 0 0 0 0 0 2.9736 4.2869 0.2046 N 0 0 0 0 0 0 1.6217 4.3154 0.1832 N 0 0 0 0 0 0 0.8612 5.3574 0.5498 C 0 0 0 0 0 0 1.3015 6.4528 0.8935 O 0 0 0 0 0 0 -0.5896 5.0903 0.4989 C 0 0 0 0 0 0 -1.6773 5.9153 0.5902 C 0 0 0 0 0 0 -2.8310 5.0823 0.4852 C 0 0 0 0 0 0 -2.3726 3.8010 0.3498 C 0 0 0 0 0 0 -1.0067 3.8020 0.3473 O 0 0 0 0 0 0 -3.0661 2.5030 0.2342 C 0 0 0 0 0 0 -4.2897 2.4146 0.1587 O 0 0 0 0 0 0 -2.2194 1.4682 0.2510 N 0 0 0 0 0 0 -2.5178 0.1493 0.2334 N 0 0 0 0 0 0 -1.5428 -0.6751 0.4211 C 0 0 0 0 0 0 -0.1699 -0.2820 0.8086 C 0 0 0 0 0 0 0.1744 0.6061 1.7981 C 0 0 0 0 0 0 1.5577 0.6953 1.8292 N 0 0 0 0 0 0 2.0673 1.2670 2.4909 H 0 0 0 0 0 0 2.1272 -0.1553 0.8989 C 0 0 0 0 0 0 1.0401 -0.7959 0.2290 C 0 0 0 0 0 0 1.3644 -1.7207 -0.7922 C 0 0 0 0 0 0 2.7067 -1.9993 -1.1242 C 0 0 0 0 0 0 3.7577 -1.3579 -0.4410 C 0 0 0 0 0 0 3.4669 -0.4274 0.5736 C 0 0 0 0 0 0 7.1709 6.7267 1.8950 H 0 0 0 0 0 0 9.3514 5.6218 1.4335 H 0 0 0 0 0 0 9.4050 3.4450 0.2254 H 0 0 0 0 0 0 5.0519 5.6731 1.1598 H 0 0 0 0 0 0 5.2211 1.1227 -1.3602 H 0 0 0 0 0 0 2.9285 2.4313 -0.6982 H 0 0 0 0 0 0 1.1587 3.4767 -0.1295 H 0 0 0 0 0 0 -1.6359 6.9879 0.7189 H 0 0 0 0 0 0 -3.8720 5.3719 0.5177 H 0 0 0 0 0 0 -1.2357 1.6773 0.3291 H 0 0 0 0 0 0 -1.7355 -1.7393 0.2804 H 0 0 0 0 0 0 -0.4513 1.1669 2.4823 H 0 0 0 0 0 0 0.5701 -2.2231 -1.3242 H 0 0 0 0 0 0 2.9304 -2.7158 -1.9033 H 0 0 0 0 0 0 4.7845 -1.5862 -0.6923 H 0 0 0 0 0 0 4.2693 0.0647 1.1046 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC00654526 > 40.8298 > 8.12205e-05 > 1 > ZINC00654526-55 $$$$ ZINC00654528 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 2.7068 -1.9993 -1.1172 C 0 0 0 0 0 0 3.7570 -1.3569 -0.4337 C 0 0 0 0 0 0 3.4651 -0.4262 0.5803 C 0 0 0 0 0 0 2.1251 -0.1549 0.9048 C 0 0 0 0 0 0 1.0387 -0.7967 0.2349 C 0 0 0 0 0 0 1.3642 -1.7216 -0.7860 C 0 0 0 0 0 0 -0.1719 -0.2835 0.8137 C 0 0 0 0 0 0 0.1712 0.6064 1.8020 C 0 0 0 0 0 0 1.5545 0.6961 1.8342 N 0 0 0 0 0 0 2.0635 1.2691 2.4951 H 0 0 0 0 0 0 -1.5443 -0.6764 0.4244 C 0 0 0 0 0 0 -2.5186 0.1481 0.2339 N 0 0 0 0 0 0 -2.2198 1.4669 0.2503 N 0 0 0 0 0 0 -3.0663 2.5019 0.2308 C 0 0 0 0 0 0 -4.2898 2.4138 0.1545 O 0 0 0 0 0 0 -2.3728 3.7999 0.3462 C 0 0 0 0 0 0 -2.8313 5.0813 0.4810 C 0 0 0 0 0 0 -1.6776 5.9142 0.5870 C 0 0 0 0 0 0 -0.5899 5.0891 0.4971 C 0 0 0 0 0 0 -1.0069 3.8008 0.3452 O 0 0 0 0 0 0 0.8609 5.3562 0.5493 C 0 0 0 0 0 0 1.3008 6.4517 0.8933 O 0 0 0 0 0 0 1.6218 4.3141 0.1840 N 0 0 0 0 0 0 2.9736 4.2856 0.2067 N 0 0 0 0 0 0 3.5343 3.2349 -0.2738 C 0 0 0 0 0 0 4.9891 3.0585 -0.2822 C 0 0 0 0 0 0 5.6277 1.9837 -0.8414 C 0 0 0 0 0 0 6.9908 2.1532 -0.6517 N 0 0 0 0 0 0 7.6884 1.5014 -0.9797 H 0 0 0 0 0 0 7.2540 3.3322 0.0234 C 0 0 0 0 0 0 5.9854 3.9393 0.2731 C 0 0 0 0 0 0 5.9902 5.1776 0.9612 C 0 0 0 0 0 0 7.1951 5.7787 1.3803 C 0 0 0 0 0 0 8.4296 5.1541 1.1203 C 0 0 0 0 0 0 8.4601 3.9240 0.4379 C 0 0 0 0 0 0 2.9314 -2.7160 -1.8959 H 0 0 0 0 0 0 4.7841 -1.5847 -0.6844 H 0 0 0 0 0 0 4.2669 0.0668 1.1113 H 0 0 0 0 0 0 0.5704 -2.2247 -1.3181 H 0 0 0 0 0 0 -0.4553 1.1680 2.4849 H 0 0 0 0 0 0 -1.7373 -1.7408 0.2846 H 0 0 0 0 0 0 -1.2363 1.6759 0.3296 H 0 0 0 0 0 0 -3.8723 5.3709 0.5125 H 0 0 0 0 0 0 -1.6363 6.9868 0.7153 H 0 0 0 0 0 0 1.1591 3.4752 -0.1290 H 0 0 0 0 0 0 2.9296 2.4297 -0.6955 H 0 0 0 0 0 0 5.2230 1.1211 -1.3545 H 0 0 0 0 0 0 5.0508 5.6722 1.1640 H 0 0 0 0 0 0 7.1688 6.7259 1.9015 H 0 0 0 0 0 0 9.3500 5.6210 1.4429 H 0 0 0 0 0 0 9.4050 3.4439 0.2354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC00654528 > 40.8307 > 0.000132103 > 1 > ZINC00654528-56 $$$$ ZINC00654531 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -2.3820 3.1790 0.0406 C 0 0 0 0 0 0 -2.3257 1.7725 0.0324 C 0 0 0 0 0 0 -1.0773 1.1238 0.0175 C 0 0 0 0 0 0 0.1012 1.8904 0.0110 C 0 0 0 0 0 0 0.0788 3.3186 0.0190 C 0 0 0 0 0 0 -1.1946 3.9398 0.0339 C 0 0 0 0 0 0 1.4533 3.7548 0.0088 C 0 0 0 0 0 0 2.2562 2.6447 -0.0045 C 0 0 0 0 0 0 1.4360 1.5263 -0.0031 N 0 0 0 0 0 0 1.7797 0.5773 -0.0114 H 0 0 0 0 0 0 1.9511 5.1348 0.0118 C 0 0 0 0 0 0 1.1557 6.1421 0.0245 N 0 0 0 0 0 0 1.7065 7.3794 0.0263 N 0 0 0 0 0 0 0.9996 8.5181 0.0388 C 0 0 0 0 0 0 -0.2300 8.5611 0.0501 O 0 0 0 0 0 0 1.8003 9.7597 0.0383 C 0 0 0 0 0 0 1.3965 11.0659 0.0486 C 0 0 0 0 0 0 2.5787 11.8572 0.0424 C 0 0 0 0 0 0 3.6323 10.9859 0.0286 C 0 0 0 0 0 0 3.1692 9.6960 0.0259 O 0 0 0 0 0 0 5.0853 11.2528 0.0172 C 0 0 0 0 0 0 5.5143 12.4060 0.0191 O 0 0 0 0 0 0 5.8685 10.1652 0.0052 N 0 0 0 0 0 0 7.2223 10.2026 -0.0063 N 0 0 0 0 0 0 7.8502 9.0832 -0.0170 C 0 0 0 0 0 0 9.3158 9.0173 -0.0300 C 0 0 0 0 0 0 10.0359 7.8518 -0.0417 C 0 0 0 0 0 0 11.3824 8.1836 -0.0518 N 0 0 0 0 0 0 12.1287 7.5041 -0.0615 H 0 0 0 0 0 0 11.5547 9.5565 -0.0470 C 0 0 0 0 0 0 10.2430 10.1217 -0.0330 C 0 0 0 0 0 0 10.1542 11.5359 -0.0257 C 0 0 0 0 0 0 11.3103 12.3436 -0.0320 C 0 0 0 0 0 0 12.5890 11.7553 -0.0458 C 0 0 0 0 0 0 12.7127 10.3538 -0.0534 C 0 0 0 0 0 0 -3.3398 3.6810 0.0520 H 0 0 0 0 0 0 -3.2399 1.1951 0.0376 H 0 0 0 0 0 0 -1.0309 0.0458 0.0112 H 0 0 0 0 0 0 -1.2557 5.0190 0.0403 H 0 0 0 0 0 0 3.3339 2.5588 -0.0148 H 0 0 0 0 0 0 3.0318 5.2837 0.0028 H 0 0 0 0 0 0 2.7114 7.4347 0.0174 H 0 0 0 0 0 0 0.3683 11.3995 0.0594 H 0 0 0 0 0 0 2.6624 12.9350 0.0472 H 0 0 0 0 0 0 5.4343 9.2572 0.0047 H 0 0 0 0 0 0 7.3006 8.1409 -0.0166 H 0 0 0 0 0 0 9.7043 6.8226 -0.0436 H 0 0 0 0 0 0 9.1798 12.0038 -0.0151 H 0 0 0 0 0 0 11.2113 13.4205 -0.0262 H 0 0 0 0 0 0 13.4713 12.3803 -0.0506 H 0 0 0 0 0 0 13.6916 9.8999 -0.0640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC00654531 > 43.5702 > 0.00011432 > 1 > ZINC00654531-57 $$$$ ZINC00654694 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.1562 -5.6028 0.4500 C 0 0 0 0 0 0 -1.6207 -4.4572 0.9708 C 0 0 0 0 0 0 -3.0764 -4.1920 1.3032 C 0 0 0 0 0 0 -3.2909 -3.9660 2.7262 N 0 0 0 0 0 0 -3.7574 -4.8082 3.6729 C 0 0 0 0 0 0 -3.8171 -4.2699 4.8914 N 0 0 0 0 0 0 -3.3704 -2.9763 4.7421 N 0 0 0 0 0 0 -3.0668 -2.8510 3.4490 C 0 0 0 0 0 0 -2.4244 -1.3828 2.7204 S 0 0 0 0 0 0 -1.3878 -0.8033 4.1123 C 0 0 0 0 0 0 -0.0802 -0.1427 3.6768 C 0 0 0 0 0 0 0.5250 0.5947 4.4513 O 0 0 0 0 0 0 0.3496 -0.4370 2.4417 N 0 0 0 0 0 0 1.5177 -0.0240 1.8894 N 0 0 0 0 0 0 1.8093 -0.3958 0.6893 C 0 0 0 0 0 0 0.9248 -1.1607 -0.2103 C 0 0 0 0 0 0 -0.3980 -0.7380 -0.4776 C 0 0 0 0 0 0 -1.2252 -1.4885 -1.3356 C 0 0 0 0 0 0 -0.7350 -2.6627 -1.9383 C 0 0 0 0 0 0 0.5848 -3.0840 -1.6827 C 0 0 0 0 0 0 1.4124 -2.3317 -0.8273 C 0 0 0 0 0 0 1.0685 -4.2240 -2.2520 O 0 0 0 0 0 0 -4.1471 -6.2239 3.3823 C 0 0 0 0 0 0 -3.0248 -7.0472 2.9566 N 0 0 0 0 0 0 -3.0539 -8.3202 2.5258 C 0 0 0 0 0 0 -4.2634 -9.0416 2.4132 C 0 0 0 0 0 0 -4.2549 -10.3724 1.9515 C 0 0 0 0 0 0 -3.0401 -10.9906 1.5993 C 0 0 0 0 0 0 -1.8325 -10.2757 1.7109 C 0 0 0 0 0 0 -1.8402 -8.9452 2.1729 C 0 0 0 0 0 0 -1.8146 -6.4338 0.2377 H 0 0 0 0 0 0 -0.1052 -5.7253 0.2279 H 0 0 0 0 0 0 -0.9258 -3.6531 1.1694 H 0 0 0 0 0 0 -3.6971 -5.0240 0.9698 H 0 0 0 0 0 0 -3.4151 -3.3143 0.7517 H 0 0 0 0 0 0 -1.1102 -1.6413 4.7518 H 0 0 0 0 0 0 -1.9641 -0.1128 4.7284 H 0 0 0 0 0 0 -0.2307 -1.0283 1.8642 H 0 0 0 0 0 0 2.7971 -0.1373 0.3060 H 0 0 0 0 0 0 -0.7801 0.1695 -0.0294 H 0 0 0 0 0 0 -2.2354 -1.1601 -1.5337 H 0 0 0 0 0 0 -1.3804 -3.2317 -2.5916 H 0 0 0 0 0 0 2.4227 -2.6661 -0.6370 H 0 0 0 0 0 0 0.4696 -4.6393 -2.8539 H 0 0 0 0 0 0 -4.5871 -6.6566 4.2822 H 0 0 0 0 0 0 -4.9240 -6.2223 2.6172 H 0 0 0 0 0 0 -2.1195 -6.6131 3.0754 H 0 0 0 0 0 0 -5.2079 -8.5922 2.6799 H 0 0 0 0 0 0 -5.1826 -10.9197 1.8699 H 0 0 0 0 0 0 -3.0343 -12.0124 1.2470 H 0 0 0 0 0 0 -0.8984 -10.7481 1.4441 H 0 0 0 0 0 0 -0.9039 -8.4123 2.2528 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00654694 > 0.0176063 > 0.000106767 > 1 > ZINC00654694-58 $$$$ ZINC00654696 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.0367 13.4061 3.2380 C 0 0 0 0 0 0 -3.9985 12.4983 2.2509 C 0 0 0 0 0 0 -5.1570 12.1944 1.3207 C 0 0 0 0 0 0 -4.8443 12.4972 -0.0690 N 0 0 0 0 0 0 -5.1702 13.5789 -0.8087 C 0 0 0 0 0 0 -4.7081 13.5365 -2.0584 N 0 0 0 0 0 0 -4.0373 12.3394 -2.1586 N 0 0 0 0 0 0 -4.1436 11.7650 -0.9582 C 0 0 0 0 0 0 -3.4509 10.1973 -0.5388 S 0 0 0 0 0 0 -2.3711 9.9622 -1.9947 C 0 0 0 0 0 0 -1.5151 8.6965 -1.9570 C 0 0 0 0 0 0 -0.5651 8.5835 -2.7293 O 0 0 0 0 0 0 -1.8596 7.7519 -1.0683 N 0 0 0 0 0 0 -1.2122 6.5726 -0.9117 N 0 0 0 0 0 0 -1.6537 5.7752 -0.0058 C 0 0 0 0 0 0 -1.0328 4.4678 0.2561 C 0 0 0 0 0 0 0.0873 4.0155 -0.4801 C 0 0 0 0 0 0 0.6596 2.7578 -0.2055 C 0 0 0 0 0 0 0.1190 1.9412 0.8060 C 0 0 0 0 0 0 -0.9962 2.3853 1.5431 C 0 0 0 0 0 0 -1.5680 3.6421 1.2685 C 0 0 0 0 0 0 -1.5307 1.6058 2.5257 O 0 0 0 0 0 0 -5.9606 14.7292 -0.2674 C 0 0 0 0 0 0 -5.2640 15.4561 0.7835 N 0 0 0 0 0 0 -5.7286 16.4756 1.5264 C 0 0 0 0 0 0 -7.0386 16.9792 1.3642 C 0 0 0 0 0 0 -7.4929 18.0450 2.1655 C 0 0 0 0 0 0 -6.6430 18.6140 3.1329 C 0 0 0 0 0 0 -5.3366 18.1157 3.2972 C 0 0 0 0 0 0 -4.8817 17.0504 2.4960 C 0 0 0 0 0 0 -4.9245 13.9933 3.4284 H 0 0 0 0 0 0 -3.1784 13.5768 3.8718 H 0 0 0 0 0 0 -3.0916 11.9315 2.0898 H 0 0 0 0 0 0 -6.0422 12.7538 1.6243 H 0 0 0 0 0 0 -5.4167 11.1385 1.4032 H 0 0 0 0 0 0 -1.7053 10.8210 -2.0878 H 0 0 0 0 0 0 -2.9807 9.9318 -2.8982 H 0 0 0 0 0 0 -2.6453 7.9289 -0.4592 H 0 0 0 0 0 0 -2.5161 6.0575 0.6007 H 0 0 0 0 0 0 0.5139 4.6316 -1.2604 H 0 0 0 0 0 0 1.5148 2.4215 -0.7735 H 0 0 0 0 0 0 0.5681 0.9793 1.0056 H 0 0 0 0 0 0 -2.4232 3.9668 1.8435 H 0 0 0 0 0 0 -1.0878 0.7791 2.6411 H 0 0 0 0 0 0 -6.1854 15.4138 -1.0868 H 0 0 0 0 0 0 -6.9145 14.3543 0.1045 H 0 0 0 0 0 0 -4.3007 15.1788 0.9153 H 0 0 0 0 0 0 -7.7090 16.5628 0.6278 H 0 0 0 0 0 0 -8.4949 18.4270 2.0354 H 0 0 0 0 0 0 -6.9919 19.4326 3.7463 H 0 0 0 0 0 0 -4.6814 18.5516 4.0372 H 0 0 0 0 0 0 -3.8761 16.6813 2.6355 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00654696 > -3.82977 > 9.39503e-05 > 1 > ZINC00654696-59 $$$$ ZINC00655991 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.6939 2.7159 -2.1260 C 0 0 0 0 0 0 7.6782 3.6268 -1.4088 C 0 0 1 0 0 0 7.7428 4.6221 -1.8493 H 0 0 0 0 0 0 6.2286 3.1790 -1.6606 C 0 0 0 0 0 0 5.9258 2.6194 -2.7145 O 0 0 0 0 0 0 5.3390 3.4408 -0.6908 N 0 0 0 0 0 0 4.0220 3.1294 -0.7509 N 0 0 0 0 0 0 3.3009 3.4276 0.2702 C 0 0 0 0 0 0 1.8596 3.1389 0.3215 C 0 0 0 0 0 0 1.1866 2.5178 -0.7567 C 0 0 0 0 0 0 -0.1951 2.2546 -0.6773 C 0 0 0 0 0 0 -0.9166 2.6089 0.4786 C 0 0 0 0 0 0 -0.2529 3.2274 1.5561 C 0 0 0 0 0 0 1.1278 3.4906 1.4766 C 0 0 0 0 0 0 -0.9383 3.5761 2.6820 O 0 0 0 0 0 0 8.0846 3.7645 0.3696 S 0 0 0 0 0 0 9.4908 4.8140 0.2390 C 0 0 0 0 0 0 9.4874 5.9780 -0.4137 N 0 0 0 0 0 0 10.7672 6.4719 -0.2929 N 0 0 0 0 0 0 11.4307 5.5585 0.4170 C 0 0 0 0 0 0 10.6781 4.5061 0.7957 N 0 0 0 0 0 0 11.0560 3.3422 1.5825 C 0 0 0 0 0 0 11.6435 2.2408 0.7241 C 0 0 0 0 0 0 12.8972 1.7781 0.8416 C 0 0 0 0 0 0 12.8702 5.6936 0.7956 C 0 0 0 0 0 0 13.0431 6.1948 2.1507 N 0 0 0 0 0 0 14.1866 6.2781 2.8536 C 0 0 0 0 0 0 15.4073 5.7679 2.3569 C 0 0 0 0 0 0 16.5843 5.8714 3.1239 C 0 0 0 0 0 0 16.5507 6.4844 4.3907 C 0 0 0 0 0 0 15.3372 6.9945 4.8895 C 0 0 0 0 0 0 14.1599 6.8915 4.1230 C 0 0 0 0 0 0 8.4835 2.6516 -3.1946 H 0 0 0 0 0 0 9.7106 3.0942 -2.0245 H 0 0 0 0 0 0 8.6672 1.7029 -1.7238 H 0 0 0 0 0 0 5.6682 3.8811 0.1564 H 0 0 0 0 0 0 3.7523 3.9111 1.1384 H 0 0 0 0 0 0 1.7274 2.2400 -1.6514 H 0 0 0 0 0 0 -0.6998 1.7801 -1.5063 H 0 0 0 0 0 0 -1.9755 2.4010 0.5255 H 0 0 0 0 0 0 1.6209 3.9659 2.3123 H 0 0 0 0 0 0 -1.8593 3.3677 2.6488 H 0 0 0 0 0 0 11.7665 3.6487 2.3513 H 0 0 0 0 0 0 10.1813 2.9606 2.1096 H 0 0 0 0 0 0 10.9891 1.8147 -0.0242 H 0 0 0 0 0 0 13.2607 0.9881 0.1999 H 0 0 0 0 0 0 13.5794 2.1780 1.5786 H 0 0 0 0 0 0 13.3561 4.7244 0.6828 H 0 0 0 0 0 0 13.3536 6.3762 0.0950 H 0 0 0 0 0 0 12.2427 6.7006 2.5052 H 0 0 0 0 0 0 15.4630 5.2959 1.3880 H 0 0 0 0 0 0 17.5145 5.4810 2.7378 H 0 0 0 0 0 0 17.4543 6.5644 4.9783 H 0 0 0 0 0 0 15.3080 7.4662 5.8608 H 0 0 0 0 0 0 13.2383 7.2883 4.5229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00655991 > 2_S_16_4_1_3 > 0.1978 > 6.37414e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC00655991-60 $$$$ ZINC00655993 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.5136 8.7662 1.0861 C 0 0 0 0 0 0 -4.6177 7.2673 0.7479 C 0 0 2 0 0 0 -5.0797 6.7883 1.6113 H 0 0 0 0 0 0 -3.2250 6.6262 0.5631 C 0 0 0 0 0 0 -2.2009 7.2889 0.7315 O 0 0 0 0 0 0 -3.2018 5.3342 0.2105 N 0 0 0 0 0 0 -2.0925 4.5587 0.0975 N 0 0 0 0 0 0 -2.1658 3.4949 -0.6270 C 0 0 0 0 0 0 -3.2633 3.2066 -1.5652 C 0 0 0 0 0 0 -3.4766 4.0590 -2.6711 C 0 0 0 0 0 0 -4.5192 3.7976 -3.5794 C 0 0 0 0 0 0 -5.3682 2.6951 -3.3724 C 0 0 0 0 0 0 -5.1739 1.8541 -2.2592 C 0 0 0 0 0 0 -4.1090 2.0949 -1.3689 C 0 0 0 0 0 0 -6.0351 0.8233 -2.0285 O 0 0 0 0 0 0 -5.7203 7.0578 -0.7021 S 0 0 0 0 0 0 -6.4475 5.4785 -0.3798 C 0 0 0 0 0 0 -6.0023 4.6181 0.5378 N 0 0 0 0 0 0 -6.7962 3.5058 0.4271 N 0 0 0 0 0 0 -7.6640 3.7856 -0.5443 C 0 0 0 0 0 0 -7.5038 5.0155 -1.0805 N 0 0 0 0 0 0 -8.2620 5.6784 -2.1318 C 0 0 0 0 0 0 -7.5960 5.5665 -3.4884 C 0 0 0 0 0 0 -8.1603 5.0059 -4.5687 C 0 0 0 0 0 0 -8.6971 2.8068 -1.0116 C 0 0 0 0 0 0 -8.5508 2.4358 -2.4147 N 0 0 0 0 0 0 -9.2613 1.5151 -3.0911 C 0 0 0 0 0 0 -10.1623 0.6437 -2.4393 C 0 0 0 0 0 0 -10.8848 -0.3123 -3.1793 C 0 0 0 0 0 0 -10.7121 -0.4052 -4.5732 C 0 0 0 0 0 0 -9.8143 0.4598 -5.2264 C 0 0 0 0 0 0 -9.0913 1.4160 -4.4875 C 0 0 0 0 0 0 -3.9028 8.9299 1.9751 H 0 0 0 0 0 0 -4.0595 9.3250 0.2669 H 0 0 0 0 0 0 -5.4962 9.1950 1.2803 H 0 0 0 0 0 0 -4.0835 4.8508 0.0773 H 0 0 0 0 0 0 -1.3523 2.7712 -0.5687 H 0 0 0 0 0 0 -2.8308 4.9133 -2.8246 H 0 0 0 0 0 0 -4.6666 4.4443 -4.4318 H 0 0 0 0 0 0 -6.1655 2.4981 -4.0727 H 0 0 0 0 0 0 -3.9699 1.4478 -0.5146 H 0 0 0 0 0 0 -6.9306 1.0301 -2.2768 H 0 0 0 0 0 0 -9.2712 5.2667 -2.1646 H 0 0 0 0 0 0 -8.3694 6.7331 -1.8750 H 0 0 0 0 0 0 -6.5995 5.9811 -3.5657 H 0 0 0 0 0 0 -9.1571 4.5879 -4.5339 H 0 0 0 0 0 0 -7.6324 4.9616 -5.5109 H 0 0 0 0 0 0 -8.6226 1.9133 -0.3893 H 0 0 0 0 0 0 -9.6872 3.2313 -0.8414 H 0 0 0 0 0 0 -8.0447 3.1247 -2.9596 H 0 0 0 0 0 0 -10.3131 0.6885 -1.3711 H 0 0 0 0 0 0 -11.5709 -0.9774 -2.6751 H 0 0 0 0 0 0 -11.2656 -1.1409 -5.1396 H 0 0 0 0 0 0 -9.6781 0.3877 -6.2958 H 0 0 0 0 0 0 -8.4060 2.0664 -5.0102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00655993 > 2_R_16_4_1_3 > -2.46349 > 9.03754e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC00655993-61 $$$$ ZINC00655995 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.5717 9.9596 -2.0838 C 0 0 0 0 0 0 -3.2349 9.6458 -1.3840 C 0 0 2 0 0 0 -2.4508 10.2327 -1.8626 H 0 0 0 0 0 0 -2.8107 8.1831 -1.6014 C 0 0 0 0 0 0 -3.0794 7.6097 -2.6570 O 0 0 0 0 0 0 -2.1385 7.5925 -0.6014 N 0 0 0 0 0 0 -1.6806 6.3179 -0.6293 N 0 0 0 0 0 0 -1.0700 5.8898 0.4173 C 0 0 0 0 0 0 -0.5292 4.5248 0.5044 C 0 0 0 0 0 0 -0.6500 3.6073 -0.5656 C 0 0 0 0 0 0 -0.1210 2.3065 -0.4516 C 0 0 0 0 0 0 0.5325 1.9106 0.7309 C 0 0 0 0 0 0 0.6563 2.8190 1.8003 C 0 0 0 0 0 0 0.1278 4.1189 1.6863 C 0 0 0 0 0 0 1.2864 2.4500 2.9517 O 0 0 0 0 0 0 -3.3073 10.1168 0.3849 S 0 0 0 0 0 0 -3.2675 11.8721 0.2250 C 0 0 0 0 0 0 -2.5077 12.5255 -0.6562 N 0 0 0 0 0 0 -2.7617 13.8612 -0.4450 N 0 0 0 0 0 0 -3.6530 13.8994 0.5460 C 0 0 0 0 0 0 -4.0026 12.6817 1.0131 N 0 0 0 0 0 0 -4.9279 12.3256 2.0795 C 0 0 0 0 0 0 -4.2151 12.0155 3.3814 C 0 0 0 0 0 0 -4.3705 12.7143 4.5161 C 0 0 0 0 0 0 -4.2016 15.1754 1.1044 C 0 0 0 0 0 0 -3.8061 15.4113 2.4849 N 0 0 0 0 0 0 -4.1943 16.4134 3.2924 C 0 0 0 0 0 0 -5.0978 17.4103 2.8611 C 0 0 0 0 0 0 -5.4869 18.4420 3.7378 C 0 0 0 0 0 0 -4.9770 18.4848 5.0494 C 0 0 0 0 0 0 -4.0759 17.4939 5.4829 C 0 0 0 0 0 0 -3.6861 16.4623 4.6067 C 0 0 0 0 0 0 -4.5307 9.7146 -3.1462 H 0 0 0 0 0 0 -5.3902 9.3881 -1.6455 H 0 0 0 0 0 0 -4.8213 11.0178 -2.0118 H 0 0 0 0 0 0 -1.9755 8.1209 0.2435 H 0 0 0 0 0 0 -0.9376 6.5436 1.2811 H 0 0 0 0 0 0 -1.1493 3.8969 -1.4804 H 0 0 0 0 0 0 -0.2183 1.6133 -1.2745 H 0 0 0 0 0 0 0.9332 0.9102 0.8042 H 0 0 0 0 0 0 0.2320 4.8027 2.5162 H 0 0 0 0 0 0 1.6140 1.5638 2.9408 H 0 0 0 0 0 0 -5.6445 13.1345 2.2239 H 0 0 0 0 0 0 -5.5056 11.4539 1.7699 H 0 0 0 0 0 0 -3.5432 11.1682 3.3705 H 0 0 0 0 0 0 -5.0323 13.5682 4.5646 H 0 0 0 0 0 0 -3.8370 12.4430 5.4156 H 0 0 0 0 0 0 -3.8535 16.0044 0.4861 H 0 0 0 0 0 0 -5.2889 15.1535 1.0242 H 0 0 0 0 0 0 -3.1217 14.7579 2.8410 H 0 0 0 0 0 0 -5.5011 17.4021 1.8599 H 0 0 0 0 0 0 -6.1766 19.2024 3.4016 H 0 0 0 0 0 0 -5.2752 19.2774 5.7209 H 0 0 0 0 0 0 -3.6814 17.5251 6.4880 H 0 0 0 0 0 0 -2.9934 15.7108 4.9563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00655995 > 2_R_16_4_1_3 > 0.422493 > 7.91919e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC00655995-62 $$$$ ZINC00656978 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.1897 3.9998 -0.4168 C 0 0 0 0 0 0 -3.8331 3.3324 -0.2804 C 0 0 0 0 0 0 -3.7580 1.9971 0.1629 C 0 0 0 0 0 0 -2.5094 1.3604 0.2963 C 0 0 0 0 0 0 -1.3081 2.0391 -0.0079 C 0 0 0 0 0 0 -1.3977 3.3790 -0.4494 C 0 0 0 0 0 0 -2.6424 4.0296 -0.5883 C 0 0 0 0 0 0 -2.6795 5.4701 -1.0662 C 0 0 0 0 0 0 0.0020 1.3630 0.1184 C 0 0 0 0 0 0 0.1620 -0.0098 -0.1300 C 0 0 0 0 0 0 1.4375 -0.6010 -0.0051 C 0 0 0 0 0 0 2.5298 0.2239 0.3811 C 0 0 0 0 0 0 3.8507 -0.2674 0.5523 C 0 0 0 0 0 0 4.8933 0.5925 0.9433 C 0 0 0 0 0 0 4.6314 1.9529 1.1715 C 0 0 0 0 0 0 3.3240 2.4431 1.0078 C 0 0 0 0 0 0 2.2661 1.6006 0.6158 C 0 0 0 0 0 0 1.0384 2.1363 0.4881 N 0 0 0 0 0 0 1.5735 -2.0676 -0.2974 C 0 0 0 0 0 0 2.4708 -2.5052 -1.0142 O 0 0 0 0 0 0 0.6472 -2.8159 0.3235 N 0 0 0 0 0 0 0.4498 -4.2217 0.2874 C 0 0 0 0 0 0 -0.3043 -4.7973 1.3345 C 0 0 0 0 0 0 -0.5542 -6.1840 1.3545 C 0 0 0 0 0 0 -0.0600 -6.9972 0.3188 C 0 0 0 0 0 0 0.6835 -6.4375 -0.7368 C 0 0 0 0 0 0 0.9349 -5.0509 -0.7554 C 0 0 0 0 0 0 -0.3797 -8.7582 0.3680 S 0 0 0 0 0 0 -1.7994 -8.9889 0.6624 O 0 0 0 0 0 0 0.2790 -9.3932 -0.7805 O 0 0 0 0 0 0 0.4891 -9.2534 1.7408 N 0 0 0 0 0 0 -5.2522 4.8728 0.2331 H 0 0 0 0 0 0 -5.3559 4.3197 -1.4456 H 0 0 0 0 0 0 -5.9978 3.3210 -0.1432 H 0 0 0 0 0 0 -4.6588 1.4526 0.4065 H 0 0 0 0 0 0 -2.4783 0.3411 0.6485 H 0 0 0 0 0 0 -0.4861 3.9092 -0.6853 H 0 0 0 0 0 0 -3.1462 6.1091 -0.3164 H 0 0 0 0 0 0 -1.6761 5.8535 -1.2530 H 0 0 0 0 0 0 -3.2459 5.5504 -1.9940 H 0 0 0 0 0 0 -0.6838 -0.5907 -0.4691 H 0 0 0 0 0 0 4.0952 -1.3053 0.3830 H 0 0 0 0 0 0 5.8968 0.2064 1.0643 H 0 0 0 0 0 0 5.4286 2.6185 1.4706 H 0 0 0 0 0 0 3.1132 3.4865 1.1833 H 0 0 0 0 0 0 0.0527 -2.2862 0.9409 H 0 0 0 0 0 0 -0.6921 -4.1853 2.1361 H 0 0 0 0 0 0 -1.1244 -6.6354 2.1538 H 0 0 0 0 0 0 1.0534 -7.0708 -1.5303 H 0 0 0 0 0 0 1.4957 -4.6459 -1.5853 H 0 0 0 0 0 0 1.4800 -9.2629 1.5102 H 0 0 0 0 0 0 0.1735 -10.1876 1.9917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00656978 > -46.8137 > 9.9918e-05 > 1 > ZINC00656978-63 $$$$ ZINC00660977 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.1109 -5.5148 -2.9127 C 0 0 0 0 0 0 2.1135 -4.3757 -2.8720 C 0 0 0 0 0 0 2.0642 -3.3738 -3.8634 C 0 0 0 0 0 0 2.9841 -2.3092 -3.8472 C 0 0 0 0 0 0 3.9623 -2.2304 -2.8344 C 0 0 0 0 0 0 4.0176 -3.2377 -1.8490 C 0 0 0 0 0 0 3.0989 -4.3079 -1.8589 C 0 0 0 0 0 0 3.1898 -5.3741 -0.7817 C 0 0 0 0 0 0 4.8359 -1.2043 -2.8085 N 0 0 0 0 0 0 5.7654 -1.0429 -3.9275 C 0 0 0 0 0 0 7.2135 -1.4288 -3.6145 C 0 0 0 0 0 0 7.6917 -2.4300 -4.1435 O 0 0 0 0 0 0 7.8759 -0.6139 -2.7764 N 0 0 0 0 0 0 9.1930 -0.7162 -2.2571 C 0 0 0 0 0 0 10.2109 -1.5106 -2.8364 C 0 0 0 0 0 0 11.4993 -1.5425 -2.2670 C 0 0 0 0 0 0 11.7974 -0.7692 -1.1217 C 0 0 0 0 0 0 10.7783 0.0149 -0.5417 C 0 0 0 0 0 0 9.4896 0.0470 -1.1090 C 0 0 0 0 0 0 13.1611 -0.8007 -0.4960 C 0 0 0 0 0 0 13.3348 -0.6279 0.7043 O 0 0 0 0 0 0 14.1828 -0.9496 -1.3289 N 0 0 0 0 0 0 4.9847 -0.0992 -1.4750 S 0 0 0 0 0 0 5.6733 1.0849 -2.0140 O 0 0 0 0 0 0 5.5813 -0.8701 -0.3760 O 0 0 0 0 0 0 3.2859 0.3140 -1.0828 C 0 0 0 0 0 0 2.5814 -0.4519 -0.1333 C 0 0 0 0 0 0 1.2387 -0.1376 0.1578 C 0 0 0 0 0 0 0.6093 0.9390 -0.5003 C 0 0 0 0 0 0 1.3185 1.7025 -1.4504 C 0 0 0 0 0 0 2.6610 1.3889 -1.7447 C 0 0 0 0 0 0 0.5181 -5.5349 -1.9982 H 0 0 0 0 0 0 0.4248 -5.4129 -3.7537 H 0 0 0 0 0 0 1.6245 -6.4710 -3.0150 H 0 0 0 0 0 0 1.3189 -3.4151 -4.6442 H 0 0 0 0 0 0 2.9255 -1.5474 -4.6105 H 0 0 0 0 0 0 4.7782 -3.1927 -1.0822 H 0 0 0 0 0 0 2.2625 -5.4221 -0.2108 H 0 0 0 0 0 0 3.3757 -6.3515 -1.2273 H 0 0 0 0 0 0 4.0015 -5.1670 -0.0836 H 0 0 0 0 0 0 5.4470 -1.6445 -4.7798 H 0 0 0 0 0 0 5.7421 -0.0118 -4.2802 H 0 0 0 0 0 0 7.3091 0.1327 -2.3898 H 0 0 0 0 0 0 10.0266 -2.1062 -3.7176 H 0 0 0 0 0 0 12.2491 -2.1775 -2.7141 H 0 0 0 0 0 0 10.9877 0.5949 0.3464 H 0 0 0 0 0 0 8.7258 0.6552 -0.6450 H 0 0 0 0 0 0 14.0122 -1.0235 -2.3170 H 0 0 0 0 0 0 15.1112 -0.9437 -0.9407 H 0 0 0 0 0 0 3.0745 -1.2781 0.3589 H 0 0 0 0 0 0 0.6927 -0.7234 0.8835 H 0 0 0 0 0 0 -0.4206 1.1792 -0.2758 H 0 0 0 0 0 0 0.8330 2.5269 -1.9530 H 0 0 0 0 0 0 3.2154 1.9643 -2.4719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00660977 > -44.3891 > 6.16136e-05 > 1 > ZINC00660977-64 $$$$ ZINC00662964 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.0487 1.6184 1.3741 C 0 0 0 0 0 0 2.7353 1.0929 0.9988 N 0 0 0 0 0 0 1.6826 1.9954 0.6909 C 0 0 0 0 0 0 0.4758 1.4925 0.3454 C 0 0 0 0 0 0 0.2153 0.0544 0.2833 C 0 0 0 0 0 0 -0.8755 -0.4198 -0.0232 O 0 0 0 0 0 0 1.2870 -0.6977 0.5959 N 0 0 0 0 0 0 1.1619 -1.6954 0.5689 H 0 0 0 0 0 0 2.5245 -0.2601 0.9480 C 0 0 0 0 0 0 3.4052 -1.0775 1.2068 O 0 0 0 0 0 0 -0.3686 2.5718 0.0979 N 0 0 0 0 0 0 0.3995 3.6670 0.3270 C 0 0 0 0 0 0 1.6564 3.3835 0.6845 N 0 0 0 0 0 0 -0.2297 5.3080 0.1759 S 0 0 0 0 0 0 1.2910 6.2422 0.5732 C 0 0 0 0 0 0 1.1384 7.7633 0.5452 C 0 0 0 0 0 0 2.1456 8.4613 0.6270 O 0 0 0 0 0 0 -0.1142 8.2376 0.4258 N 0 0 0 0 0 0 -0.5893 9.5762 0.3704 C 0 0 0 0 0 0 -1.9248 9.7667 -0.0460 C 0 0 0 0 0 0 -2.4766 11.0607 -0.1153 C 0 0 0 0 0 0 -1.6981 12.1785 0.2377 C 0 0 0 0 0 0 -0.3686 11.9990 0.6629 C 0 0 0 0 0 0 0.1848 10.7057 0.7328 C 0 0 0 0 0 0 -1.7693 2.5323 -0.3035 C 0 0 0 0 0 0 -2.6984 2.3693 0.9085 C 0 0 0 0 0 0 -4.1780 2.2918 0.5104 C 0 0 0 0 0 0 -5.0775 2.1326 1.7199 C 0 0 0 0 0 0 -5.3571 0.8466 2.2277 C 0 0 0 0 0 0 -6.1870 0.6971 3.3558 C 0 0 0 0 0 0 -6.7387 1.8324 3.9805 C 0 0 0 0 0 0 -6.4592 3.1177 3.4772 C 0 0 0 0 0 0 -5.6294 3.2682 2.3490 C 0 0 0 0 0 0 4.8155 1.2531 0.6897 H 0 0 0 0 0 0 4.0837 2.7078 1.3568 H 0 0 0 0 0 0 4.3136 1.2949 2.3816 H 0 0 0 0 0 0 1.6403 5.9565 1.5659 H 0 0 0 0 0 0 2.0751 5.9650 -0.1324 H 0 0 0 0 0 0 -0.8075 7.5121 0.3165 H 0 0 0 0 0 0 -2.5386 8.9216 -0.3214 H 0 0 0 0 0 0 -3.4981 11.1959 -0.4397 H 0 0 0 0 0 0 -2.1197 13.1721 0.1850 H 0 0 0 0 0 0 0.2312 12.8540 0.9391 H 0 0 0 0 0 0 1.2043 10.6081 1.0738 H 0 0 0 0 0 0 -2.0157 3.4411 -0.8527 H 0 0 0 0 0 0 -1.9119 1.7145 -1.0101 H 0 0 0 0 0 0 -2.4294 1.4658 1.4576 H 0 0 0 0 0 0 -2.5517 3.2029 1.5969 H 0 0 0 0 0 0 -4.4698 3.1883 -0.0382 H 0 0 0 0 0 0 -4.3412 1.4515 -0.1662 H 0 0 0 0 0 0 -4.9345 -0.0288 1.7554 H 0 0 0 0 0 0 -6.3998 -0.2891 3.7424 H 0 0 0 0 0 0 -7.3751 1.7173 4.8459 H 0 0 0 0 0 0 -6.8812 3.9887 3.9573 H 0 0 0 0 0 0 -5.4179 4.2580 1.9711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00662964 > -37.774 > 0.000116489 > 1 > ZINC00662964-65 $$$$ ZINC00663054 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.9258 3.5740 -9.6740 C 0 0 0 0 0 0 -8.9408 3.5122 -8.5229 C 0 0 0 0 0 0 -9.8572 2.2850 -8.6384 C 0 0 0 0 0 0 -8.2497 3.5661 -7.1671 C 0 0 0 0 0 0 -8.4963 4.6421 -6.2889 C 0 0 0 0 0 0 -7.8594 4.6969 -5.0335 C 0 0 0 0 0 0 -6.9670 3.6777 -4.6371 C 0 0 0 0 0 0 -6.7211 2.6003 -5.5186 C 0 0 0 0 0 0 -7.3578 2.5455 -6.7737 C 0 0 0 0 0 0 -6.3167 3.7632 -3.3202 C 0 0 0 0 0 0 -5.4940 2.8688 -2.9011 N 0 0 0 0 0 0 -4.9573 3.0570 -1.6739 N 0 0 0 0 0 0 -4.0487 2.2479 -1.1116 C 0 0 0 0 0 0 -3.6159 1.2273 -1.6422 O 0 0 0 0 0 0 -3.5259 2.6599 0.2639 C 0 0 0 0 0 0 -2.3559 3.5258 0.1434 N 0 0 0 0 0 0 -1.0540 3.0443 0.0481 C 0 0 0 0 0 0 -0.4939 1.7529 0.0236 C 0 0 0 0 0 0 0.9052 1.6107 -0.0676 C 0 0 0 0 0 0 1.7291 2.7538 -0.1330 C 0 0 0 0 0 0 1.1581 4.0443 -0.1159 C 0 0 0 0 0 0 -0.2406 4.2035 -0.0301 C 0 0 0 0 0 0 -1.0073 5.3455 -0.0092 N 0 0 0 0 0 0 -2.2667 4.8919 0.0713 C 0 0 0 0 0 0 -3.3969 5.8615 0.0727 C 0 0 0 0 0 0 -3.3658 7.2944 0.0591 C 0 0 0 0 0 0 -4.5777 7.7830 0.0456 N 0 0 0 0 0 0 -5.4132 6.6578 0.0569 O 0 0 0 0 0 0 -4.6536 5.4779 0.0754 N 0 0 0 0 0 0 -2.2512 8.1417 0.0536 N 0 0 0 0 0 0 -7.2551 2.7146 -9.6681 H 0 0 0 0 0 0 -8.4287 3.5935 -10.6411 H 0 0 0 0 0 0 -7.3124 4.4730 -9.6042 H 0 0 0 0 0 0 -9.5757 4.3955 -8.6076 H 0 0 0 0 0 0 -10.6009 2.2782 -7.8409 H 0 0 0 0 0 0 -10.3932 2.2825 -9.5877 H 0 0 0 0 0 0 -9.2950 1.3532 -8.5744 H 0 0 0 0 0 0 -9.1757 5.4326 -6.5728 H 0 0 0 0 0 0 -8.0625 5.5304 -4.3767 H 0 0 0 0 0 0 -6.0412 1.8079 -5.2376 H 0 0 0 0 0 0 -7.1563 1.7138 -7.4327 H 0 0 0 0 0 0 -6.5547 4.6253 -2.6943 H 0 0 0 0 0 0 -5.2554 3.8874 -1.1796 H 0 0 0 0 0 0 -3.2385 1.7579 0.8052 H 0 0 0 0 0 0 -4.2992 3.1224 0.8739 H 0 0 0 0 0 0 -1.1314 0.8810 0.0534 H 0 0 0 0 0 0 1.3474 0.6232 -0.0945 H 0 0 0 0 0 0 2.8023 2.6393 -0.2049 H 0 0 0 0 0 0 1.7855 4.9200 -0.1743 H 0 0 0 0 0 0 -1.3238 7.7365 -0.0098 H 0 0 0 0 0 0 -2.3460 9.1402 -0.0460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00663054 > 34.8158 > 0.000102013 > 1 > ZINC00663054-66 $$$$ ZINC00663054 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.9707 4.3753 -9.3818 C 0 0 0 0 0 0 -9.3271 3.1239 -8.5657 C 0 0 0 0 0 0 -8.9825 1.8337 -9.3243 C 0 0 0 0 0 0 -8.6767 3.1521 -7.1889 C 0 0 0 0 0 0 -9.4778 3.1822 -6.0284 C 0 0 0 0 0 0 -8.8819 3.2083 -4.7522 C 0 0 0 0 0 0 -7.4768 3.2047 -4.6167 C 0 0 0 0 0 0 -6.6757 3.1746 -5.7812 C 0 0 0 0 0 0 -7.2717 3.1485 -7.0571 C 0 0 0 0 0 0 -6.8839 3.2323 -3.2702 C 0 0 0 0 0 0 -5.6120 3.2356 -3.0803 N 0 0 0 0 0 0 -5.1704 3.2610 -1.8009 N 0 0 0 0 0 0 -3.8733 3.3037 -1.4683 C 0 0 0 0 0 0 -2.9548 3.3388 -2.2894 O 0 0 0 0 0 0 -3.5383 3.3431 0.0277 C 0 0 0 0 0 0 -2.1923 3.9190 0.2369 N 0 0 0 0 0 0 -1.0938 3.0584 0.3401 C 0 0 0 0 0 0 -0.9804 1.6690 0.3701 C 0 0 0 0 0 0 0.3205 1.1322 0.4829 C 0 0 0 0 0 0 1.4547 1.9679 0.5647 C 0 0 0 0 0 0 1.3342 3.3755 0.5270 C 0 0 0 0 0 0 0.0447 3.8914 0.4059 C 0 0 0 0 0 0 -1.7723 5.2223 0.1761 C 0 0 0 0 0 0 -2.5607 6.4537 -0.0052 C 0 0 0 0 0 0 -2.0788 7.7741 -0.2346 C 0 0 0 0 0 0 -3.0685 8.6210 -0.2835 N 0 0 0 0 0 0 -4.2166 7.8280 -0.1166 O 0 0 0 0 0 0 -3.8688 6.4766 0.0548 N 0 0 0 0 0 0 -0.7416 8.1823 -0.3681 N 0 0 0 0 0 0 -7.9009 4.4378 -9.5811 H 0 0 0 0 0 0 -9.4855 4.3769 -10.3430 H 0 0 0 0 0 0 -9.2630 5.2824 -8.8519 H 0 0 0 0 0 0 -10.4089 3.1321 -8.4232 H 0 0 0 0 0 0 -9.2830 0.9542 -8.7539 H 0 0 0 0 0 0 -9.4975 1.7933 -10.2845 H 0 0 0 0 0 0 -7.9133 1.7523 -9.5203 H 0 0 0 0 0 0 -10.5553 3.1856 -6.1109 H 0 0 0 0 0 0 -9.5169 3.2314 -3.8784 H 0 0 0 0 0 0 -5.5975 3.1712 -5.7053 H 0 0 0 0 0 0 -6.6436 3.1255 -7.9357 H 0 0 0 0 0 0 -7.5666 3.2512 -2.4191 H 0 0 0 0 0 0 -5.8844 3.2634 -1.0884 H 0 0 0 0 0 0 -3.5957 2.3416 0.4511 H 0 0 0 0 0 0 -4.2655 3.9474 0.5697 H 0 0 0 0 0 0 -1.8372 1.0153 0.2913 H 0 0 0 0 0 0 0.4487 0.0554 0.5003 H 0 0 0 0 0 0 2.4369 1.5155 0.6476 H 0 0 0 0 0 0 2.2120 4.0053 0.5765 H 0 0 0 0 0 0 -0.4921 8.2032 -1.3503 H 0 0 0 0 0 0 -0.6829 9.1567 -0.0905 H 0 0 0 0 0 0 -0.4166 5.2028 0.3085 N 0 3 0 0 0 0 0.1163 6.0673 0.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 51 2 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00663054 > 52.8056 > 0.000130594 > 1 > ZINC00663054-67 $$$$ ZINC00670386 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7258 1.4907 2.7396 C 0 0 0 0 0 0 0.2938 2.9090 2.3967 C 0 0 0 0 0 0 0.5360 3.8273 3.1816 O 0 0 0 0 0 0 -0.3278 3.0784 1.2188 N 0 0 0 0 0 0 -0.7738 4.3207 0.7144 C 0 0 0 0 0 0 -0.3392 4.7367 -0.5625 C 0 0 0 0 0 0 -0.6613 6.0280 -1.0254 C 0 0 0 0 0 0 -1.4433 6.8793 -0.2207 C 0 0 0 0 0 0 -1.9753 6.4272 1.0019 C 0 0 0 0 0 0 -1.6314 5.1475 1.4761 C 0 0 0 0 0 0 -1.5751 8.6202 -0.6300 S 0 0 0 0 0 0 -0.9719 8.8756 -1.9460 O 0 0 0 0 0 0 -2.9138 9.1110 -0.2754 O 0 0 0 0 0 0 -0.5141 9.3429 0.5252 N 0 0 0 0 0 0 0.3986 8.6667 1.2409 C 0 0 0 0 0 0 1.5127 8.0843 0.6025 C 0 0 0 0 0 0 2.3724 7.2322 1.3213 C 0 0 0 0 0 0 2.1128 6.9486 2.6765 C 0 0 0 0 0 0 1.0076 7.5430 3.3264 C 0 0 0 0 0 0 0.1780 8.4338 2.6130 C 0 0 0 0 0 0 0.7183 7.2615 4.7691 C 0 0 0 0 0 0 0.3538 8.1729 5.5100 O 0 0 0 0 0 0 0.7944 5.9687 5.1291 N 0 0 0 0 0 0 0.6540 5.4111 6.4309 C 0 0 0 0 0 0 0.2888 4.0509 6.5304 C 0 0 0 0 0 0 0.1549 3.4350 7.7898 C 0 0 0 0 0 0 0.3951 4.1728 8.9641 C 0 0 0 0 0 0 0.7732 5.5254 8.8778 C 0 0 0 0 0 0 0.9063 6.1422 7.6186 C 0 0 0 0 0 0 1.0813 6.4239 10.3176 Cl 0 0 0 0 0 0 -0.1312 0.8170 2.7384 H 0 0 0 0 0 0 1.4601 1.1293 2.0198 H 0 0 0 0 0 0 1.1794 1.4604 3.7309 H 0 0 0 0 0 0 -0.3650 2.2877 0.5943 H 0 0 0 0 0 0 0.3052 4.1070 -1.1588 H 0 0 0 0 0 0 -0.2558 6.3963 -1.9567 H 0 0 0 0 0 0 -2.5662 7.0986 1.6078 H 0 0 0 0 0 0 -1.9821 4.8295 2.4478 H 0 0 0 0 0 0 -1.0215 10.0359 1.0512 H 0 0 0 0 0 0 1.6904 8.2645 -0.4487 H 0 0 0 0 0 0 3.2196 6.7803 0.8266 H 0 0 0 0 0 0 2.7697 6.2809 3.2163 H 0 0 0 0 0 0 -0.6714 8.8752 3.1162 H 0 0 0 0 0 0 0.8874 5.3062 4.3629 H 0 0 0 0 0 0 0.0993 3.4681 5.6412 H 0 0 0 0 0 0 -0.1321 2.3957 7.8554 H 0 0 0 0 0 0 0.2940 3.7039 9.9320 H 0 0 0 0 0 0 1.2093 7.1783 7.5868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC00670386 > -18.7313 > 0.000123608 > 1 > ZINC00670386-68 $$$$ ZINC00678104 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.4344 7.3767 -2.7338 C 0 0 0 0 0 0 1.8682 7.1230 -3.2538 C 0 0 0 0 0 0 2.8740 7.1262 -2.0788 C 0 0 0 0 0 0 2.7727 5.8691 -1.2309 C 0 0 0 0 0 0 2.2662 4.6909 -1.6536 C 0 0 0 0 0 0 2.1456 3.4808 -0.7343 C 0 0 1 0 0 0 2.6882 2.6602 -1.2066 H 0 0 0 0 0 0 2.8451 3.7610 0.5869 C 0 0 0 0 0 0 3.3325 4.9828 0.9057 C 0 0 0 0 0 0 3.2387 6.0536 0.0492 O 0 0 0 0 0 0 3.9676 5.3199 2.0855 N 0 0 0 0 0 0 2.9771 2.6476 1.4720 C 0 0 0 0 0 0 3.1235 1.7638 2.2063 N 0 0 0 0 0 0 0.6994 3.0508 -0.5096 C 0 0 0 0 0 0 0.2588 1.7819 -0.9362 C 0 0 0 0 0 0 -1.0766 1.3892 -0.7272 C 0 0 0 0 0 0 -1.9930 2.2503 -0.0922 C 0 0 0 0 0 0 -1.5473 3.5257 0.3351 C 0 0 0 0 0 0 -0.2120 3.9204 0.1264 C 0 0 0 0 0 0 -3.2783 1.7829 0.0692 O 0 0 0 0 0 0 -4.2327 2.6406 0.6961 C 0 0 0 0 0 0 -5.5915 1.9397 0.7671 C 0 0 0 0 0 0 -6.5393 2.5208 1.2913 O 0 0 0 0 0 0 -5.6378 0.7045 0.2391 N 0 0 0 0 0 0 -6.7117 -0.2215 0.1382 C 0 0 0 0 0 0 -6.3960 -1.5207 -0.3153 C 0 0 0 0 0 0 -7.4016 -2.4972 -0.4518 C 0 0 0 0 0 0 -8.7369 -2.1821 -0.1390 C 0 0 0 0 0 0 -9.0637 -0.8884 0.3082 C 0 0 0 0 0 0 -8.0592 0.0894 0.4454 C 0 0 0 0 0 0 1.8488 4.5425 -3.0695 C 0 0 0 0 0 0 1.4756 3.4761 -3.5562 O 0 0 0 0 0 0 1.9564 5.7642 -3.9928 C 0 0 0 0 0 0 2.2306 8.2528 -4.2356 C 0 0 0 0 0 0 0.3575 8.3458 -2.2390 H 0 0 0 0 0 0 -0.2891 7.3728 -3.5503 H 0 0 0 0 0 0 0.1094 6.6246 -2.0142 H 0 0 0 0 0 0 2.7298 8.0038 -1.4466 H 0 0 0 0 0 0 3.8972 7.1814 -2.4535 H 0 0 0 0 0 0 4.2926 6.2625 2.2536 H 0 0 0 0 0 0 4.1142 4.6669 2.8454 H 0 0 0 0 0 0 0.9377 1.1055 -1.4357 H 0 0 0 0 0 0 -1.4017 0.4154 -1.0626 H 0 0 0 0 0 0 -2.2088 4.2228 0.8261 H 0 0 0 0 0 0 0.1092 4.8977 0.4579 H 0 0 0 0 0 0 -3.9186 2.8903 1.7107 H 0 0 0 0 0 0 -4.3503 3.5660 0.1303 H 0 0 0 0 0 0 -4.7419 0.4015 -0.1159 H 0 0 0 0 0 0 -5.3770 -1.7826 -0.5603 H 0 0 0 0 0 0 -7.1480 -3.4890 -0.7968 H 0 0 0 0 0 0 -9.5097 -2.9302 -0.2430 H 0 0 0 0 0 0 -10.0880 -0.6413 0.5466 H 0 0 0 0 0 0 -8.3528 1.0710 0.7842 H 0 0 0 0 0 0 1.1786 5.6949 -4.7538 H 0 0 0 0 0 0 2.9090 5.6864 -4.5169 H 0 0 0 0 0 0 3.2354 8.1266 -4.6408 H 0 0 0 0 0 0 1.5413 8.2825 -5.0807 H 0 0 0 0 0 0 2.1954 9.2295 -3.7510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 3 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00678104 > 6_R_5_8_14_7 > 42.362 > 8.76572e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC00678104-69 $$$$ ZINC00679624 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1629 4.2275 1.9044 C 0 0 0 0 0 0 0.8129 5.4163 2.2850 C 0 0 0 0 0 0 0.5377 6.6186 1.6042 C 0 0 0 0 0 0 -0.3882 6.6506 0.5386 C 0 0 0 0 0 0 -1.0399 5.4510 0.1731 C 0 0 0 0 0 0 -0.7631 4.2449 0.8455 C 0 0 0 0 0 0 -0.6688 7.9149 -0.1712 C 0 0 0 0 0 0 -1.2064 9.0000 0.5546 C 0 0 0 0 0 0 -1.4941 10.2238 -0.0769 C 0 0 0 0 0 0 -1.2394 10.3783 -1.4503 C 0 0 0 0 0 0 -0.6985 9.3105 -2.1892 C 0 0 0 0 0 0 -0.4148 8.0740 -1.5599 C 0 0 0 0 0 0 0.1624 6.9724 -2.2478 N 0 0 0 0 0 0 0.2445 6.6944 -3.5591 C 0 0 0 0 0 0 -0.1364 7.4384 -4.4584 O 0 0 0 0 0 0 0.8394 5.3318 -3.9179 C 0 0 0 0 0 0 1.6736 4.4890 -2.5267 S 0 0 0 0 0 0 1.7658 2.8540 -3.1905 C 0 0 0 0 0 0 1.5665 2.5234 -4.4612 N 0 0 0 0 0 0 1.6872 1.1415 -4.4813 N 0 0 0 0 0 0 1.9405 0.6681 -3.2950 N 0 0 0 0 0 0 2.0177 1.7434 -2.4797 N 0 0 0 0 0 0 2.2446 1.7016 -1.0846 C 0 0 0 0 0 0 3.2905 2.4462 -0.4956 C 0 0 0 0 0 0 3.5023 2.3955 0.8962 C 0 0 0 0 0 0 2.6699 1.5994 1.7170 C 0 0 0 0 0 0 1.6488 0.8291 1.1189 C 0 0 0 0 0 0 1.4365 0.8783 -0.2730 C 0 0 0 0 0 0 2.8800 1.5298 3.2019 C 0 0 0 0 0 0 2.5765 0.5407 3.8560 O 0 0 0 0 0 0 3.3362 2.6314 3.7834 N 0 0 0 0 0 0 0.3655 3.3042 2.4283 H 0 0 0 0 0 0 1.5166 5.4095 3.1040 H 0 0 0 0 0 0 1.0413 7.5275 1.9014 H 0 0 0 0 0 0 -1.7634 5.4583 -0.6302 H 0 0 0 0 0 0 -1.2693 3.3350 0.5562 H 0 0 0 0 0 0 -1.4085 8.8888 1.6100 H 0 0 0 0 0 0 -1.9096 11.0431 0.4921 H 0 0 0 0 0 0 -1.4544 11.3169 -1.9403 H 0 0 0 0 0 0 -0.5000 9.4683 -3.2385 H 0 0 0 0 0 0 0.5060 6.2318 -1.6514 H 0 0 0 0 0 0 1.5414 5.4489 -4.7441 H 0 0 0 0 0 0 0.0198 4.7109 -4.2811 H 0 0 0 0 0 0 3.9368 3.0563 -1.1105 H 0 0 0 0 0 0 4.3167 2.9627 1.3222 H 0 0 0 0 0 0 1.0247 0.1953 1.7345 H 0 0 0 0 0 0 0.6512 0.2832 -0.7180 H 0 0 0 0 0 0 3.5294 3.4499 3.2330 H 0 0 0 0 0 0 3.4608 2.6145 4.7828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00679624 > -6.22783 > 0.000138503 > 1 > ZINC00679624-70 $$$$ ZINC00687509 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 7.8202 16.5219 4.1860 C 0 0 0 0 0 0 6.9345 16.0884 3.1646 O 0 0 0 0 0 0 6.4582 17.0289 2.2745 C 0 0 0 0 0 0 6.8010 18.4033 2.2986 C 0 0 0 0 0 0 6.2596 19.2869 1.3403 C 0 0 0 0 0 0 5.3726 18.8188 0.3470 C 0 0 0 0 0 0 5.0086 17.4550 0.2929 C 0 0 0 0 0 0 5.5706 16.5951 1.2714 C 0 0 0 0 0 0 5.1087 15.3112 1.0674 O 0 0 0 0 0 0 4.2698 15.3565 -0.0176 C 0 0 0 0 0 0 4.1731 16.6306 -0.5287 C 0 0 0 0 0 0 3.6313 14.1158 -0.4622 C 0 0 0 0 0 0 2.8611 14.0610 -1.5580 N 0 0 0 0 0 0 2.4337 12.7440 -1.6843 N 0 0 0 0 0 0 2.9685 12.0852 -0.6540 C 0 0 0 0 0 0 3.7053 12.8990 0.1129 N 0 0 0 0 0 0 4.4125 12.5279 1.2841 N 0 0 0 0 0 0 2.7712 10.3662 -0.3111 S 0 0 0 0 0 0 1.6442 9.9305 -1.6823 C 0 0 0 0 0 0 1.1998 8.4674 -1.7111 C 0 0 0 0 0 0 0.4766 8.0870 -2.6277 O 0 0 0 0 0 0 1.6320 7.6887 -0.7033 N 0 0 0 0 0 0 1.3983 6.3114 -0.4366 C 0 0 0 0 0 0 0.8418 5.4076 -1.3741 C 0 0 0 0 0 0 0.6546 4.0539 -1.0345 C 0 0 0 0 0 0 1.0245 3.5836 0.2406 C 0 0 0 0 0 0 0.8379 2.2285 0.5833 C 0 0 0 0 0 0 1.2120 1.7653 1.8598 C 0 0 0 0 0 0 1.7734 2.6547 2.7965 C 0 0 0 0 0 0 1.9619 4.0092 2.4587 C 0 0 0 0 0 0 1.5887 4.4784 1.1817 C 0 0 0 0 0 0 1.7744 5.8330 0.8374 C 0 0 0 0 0 0 8.0996 15.6696 4.8054 H 0 0 0 0 0 0 8.7370 16.9397 3.7679 H 0 0 0 0 0 0 7.3488 17.2606 4.8357 H 0 0 0 0 0 0 7.4759 18.8044 3.0400 H 0 0 0 0 0 0 6.5284 20.3342 1.3684 H 0 0 0 0 0 0 4.9665 19.5069 -0.3801 H 0 0 0 0 0 0 3.5814 16.9340 -1.3794 H 0 0 0 0 0 0 5.0858 11.8245 1.0157 H 0 0 0 0 0 0 4.9281 13.3453 1.5886 H 0 0 0 0 0 0 2.1298 10.1579 -2.6320 H 0 0 0 0 0 0 0.7508 10.5534 -1.6244 H 0 0 0 0 0 0 2.1855 8.1882 -0.0222 H 0 0 0 0 0 0 0.5541 5.7237 -2.3651 H 0 0 0 0 0 0 0.2266 3.3801 -1.7620 H 0 0 0 0 0 0 0.4080 1.5402 -0.1298 H 0 0 0 0 0 0 1.0676 0.7266 2.1200 H 0 0 0 0 0 0 2.0595 2.2978 3.7753 H 0 0 0 0 0 0 2.3927 4.6836 3.1842 H 0 0 0 0 0 0 2.2053 6.5074 1.5625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC00687509 > 34.5406 > 0.000109026 > 1 > ZINC00687509-71 $$$$ ZINC00687566 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.4747 1.6315 3.5129 C 0 0 0 0 0 0 5.1248 2.3591 3.5165 C 0 0 0 0 0 0 5.2802 3.8563 3.8206 C 0 0 0 0 0 0 4.5407 2.1940 2.2311 O 0 0 0 0 0 0 3.2026 2.0602 2.0869 C 0 0 0 0 0 0 2.4069 2.0853 3.0277 O 0 0 0 0 0 0 2.7866 1.8835 0.6664 C 0 0 0 0 0 0 3.7264 1.8575 -0.3910 C 0 0 0 0 0 0 3.2953 1.6852 -1.7197 C 0 0 0 0 0 0 1.9258 1.5408 -2.0084 C 0 0 0 0 0 0 0.9709 1.5735 -0.9647 C 0 0 0 0 0 0 1.4136 1.7374 0.3648 C 0 0 0 0 0 0 -0.4283 1.4227 -1.1632 N 0 0 0 0 0 0 -1.1593 1.4829 -2.2903 C 0 0 0 0 0 0 -0.7013 1.6952 -3.4100 O 0 0 0 0 0 0 -2.6663 1.2740 -2.1368 C 0 0 0 0 0 0 -3.2626 1.2386 -0.4102 S 0 0 0 0 0 0 -4.9764 0.9620 -0.7180 C 0 0 0 0 0 0 -5.5523 0.8592 -1.9209 N 0 0 0 0 0 0 -6.9088 0.6526 -1.6871 N 0 0 0 0 0 0 -7.0583 0.6439 -0.3582 C 0 0 0 0 0 0 -5.8822 0.8391 0.2622 N 0 0 0 0 0 0 -5.6385 0.9034 1.6554 N 0 0 0 0 0 0 -8.3699 0.4659 0.3447 C 0 0 0 0 0 0 -8.1884 -0.5129 1.3622 O 0 0 0 0 0 0 -9.2630 -0.8232 2.1651 C 0 0 0 0 0 0 -10.5534 -0.2505 2.0320 C 0 0 0 0 0 0 -11.5931 -0.6285 2.9045 C 0 0 0 0 0 0 -11.3588 -1.5788 3.9156 C 0 0 0 0 0 0 -10.0817 -2.1531 4.0531 C 0 0 0 0 0 0 -9.0427 -1.7752 3.1809 C 0 0 0 0 0 0 7.1453 2.0422 2.7575 H 0 0 0 0 0 0 6.9685 1.7156 4.4811 H 0 0 0 0 0 0 6.3440 0.5701 3.3004 H 0 0 0 0 0 0 4.4980 1.9001 4.2832 H 0 0 0 0 0 0 5.8994 4.3516 3.0722 H 0 0 0 0 0 0 4.3107 4.3553 3.8347 H 0 0 0 0 0 0 5.7427 4.0121 4.7954 H 0 0 0 0 0 0 4.7840 1.9662 -0.1971 H 0 0 0 0 0 0 4.0168 1.6615 -2.5234 H 0 0 0 0 0 0 1.6356 1.4004 -3.0386 H 0 0 0 0 0 0 0.6926 1.7571 1.1703 H 0 0 0 0 0 0 -0.9860 1.2930 -0.3309 H 0 0 0 0 0 0 -3.1789 2.0716 -2.6759 H 0 0 0 0 0 0 -2.9299 0.3368 -2.6281 H 0 0 0 0 0 0 -5.7593 1.8643 1.9410 H 0 0 0 0 0 0 -6.3535 0.3483 2.1075 H 0 0 0 0 0 0 -8.6737 1.4244 0.7676 H 0 0 0 0 0 0 -9.1230 0.1427 -0.3758 H 0 0 0 0 0 0 -10.7780 0.4789 1.2690 H 0 0 0 0 0 0 -12.5744 -0.1892 2.7965 H 0 0 0 0 0 0 -12.1577 -1.8687 4.5833 H 0 0 0 0 0 0 -9.8978 -2.8850 4.8262 H 0 0 0 0 0 0 -8.0654 -2.2226 3.2910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00687566 > 15.8671 > 0.000128213 > 1 > ZINC00687566-72 $$$$ ZINC00695486 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.7451 9.4173 -3.0092 C 0 0 0 0 0 0 -5.8494 9.0143 -2.0954 C 0 0 0 0 0 0 -4.9822 9.9493 -1.2748 C 0 0 0 0 0 0 -5.2495 9.8412 0.1526 N 0 0 0 0 0 0 -6.0033 10.6289 0.9495 C 0 0 0 0 0 0 -6.0401 10.2309 2.2213 N 0 0 0 0 0 0 -5.2484 9.1070 2.2749 N 0 0 0 0 0 0 -4.8085 8.9166 1.0292 C 0 0 0 0 0 0 -3.7455 7.5956 0.5410 S 0 0 0 0 0 0 -3.9176 6.5328 2.0174 C 0 0 0 0 0 0 -3.1772 5.1990 1.9284 C 0 0 0 0 0 0 -3.4764 4.2818 2.6903 O 0 0 0 0 0 0 -2.2078 5.0953 1.0068 N 0 0 0 0 0 0 -1.4618 3.9829 0.8125 N 0 0 0 0 0 0 -0.5741 4.0138 -0.1163 C 0 0 0 0 0 0 0.3036 2.8657 -0.4307 C 0 0 0 0 0 0 1.2417 3.0387 -1.4740 C 0 0 0 0 0 0 2.1171 1.9993 -1.8415 C 0 0 0 0 0 0 2.0671 0.7670 -1.1687 C 0 0 0 0 0 0 1.1390 0.5769 -0.1272 C 0 0 0 0 0 0 0.2590 1.6130 0.2467 C 0 0 0 0 0 0 -0.6154 1.3563 1.2665 O 0 0 0 0 0 0 2.9204 -0.2319 -1.5342 O 0 0 0 0 0 0 -6.7455 11.8271 0.4452 C 0 0 0 0 0 0 -7.8042 11.4890 -0.4944 N 0 0 0 0 0 0 -8.5892 12.3315 -1.1880 C 0 0 0 0 0 0 -8.4527 13.7338 -1.0832 C 0 0 0 0 0 0 -9.2896 14.5855 -1.8306 C 0 0 0 0 0 0 -10.2668 14.0430 -2.6866 C 0 0 0 0 0 0 -10.4067 12.6463 -2.7933 C 0 0 0 0 0 0 -9.5706 11.7942 -2.0459 C 0 0 0 0 0 0 -7.3334 8.7026 -3.5664 H 0 0 0 0 0 0 -6.9059 10.4668 -3.2149 H 0 0 0 0 0 0 -5.7184 7.9558 -1.9159 H 0 0 0 0 0 0 -5.1307 10.9808 -1.5952 H 0 0 0 0 0 0 -3.9322 9.7184 -1.4568 H 0 0 0 0 0 0 -4.9751 6.3266 2.1876 H 0 0 0 0 0 0 -3.5514 7.0662 2.8951 H 0 0 0 0 0 0 -2.0286 5.8861 0.4038 H 0 0 0 0 0 0 -0.4468 4.9198 -0.7114 H 0 0 0 0 0 0 1.3009 3.9762 -2.0071 H 0 0 0 0 0 0 2.8290 2.1466 -2.6411 H 0 0 0 0 0 0 1.0893 -0.3651 0.3987 H 0 0 0 0 0 0 -1.1711 2.1072 1.4581 H 0 0 0 0 0 0 2.8187 -1.0234 -1.0273 H 0 0 0 0 0 0 -7.1789 12.3528 1.2977 H 0 0 0 0 0 0 -6.0338 12.5092 -0.0207 H 0 0 0 0 0 0 -7.9915 10.4987 -0.5745 H 0 0 0 0 0 0 -7.7136 14.1753 -0.4321 H 0 0 0 0 0 0 -9.1819 15.6569 -1.7447 H 0 0 0 0 0 0 -10.9095 14.6973 -3.2586 H 0 0 0 0 0 0 -11.1571 12.2270 -3.4475 H 0 0 0 0 0 0 -9.6926 10.7250 -2.1400 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00695486 > 2.57398 > 9.1958e-05 > 1 > ZINC00695486-73 $$$$ ZINC00695551 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.3550 9.7780 0.6089 C 0 0 0 0 0 0 2.0390 8.3741 1.0819 C 0 0 0 0 0 0 0.7030 7.9294 1.1401 C 0 0 0 0 0 0 0.4099 6.6260 1.5851 C 0 0 0 0 0 0 1.4474 5.7556 1.9759 C 0 0 0 0 0 0 2.7854 6.2041 1.9198 C 0 0 0 0 0 0 3.0788 7.5079 1.4754 C 0 0 0 0 0 0 1.1313 4.5156 2.3881 N 0 0 0 0 0 0 2.0369 3.4654 2.8307 C 0 0 0 0 0 0 1.3450 2.1623 3.0842 C 0 0 0 0 0 0 1.2723 1.5955 4.2890 N 0 0 0 0 0 0 0.5558 0.4348 4.1044 N 0 0 0 0 0 0 0.2474 0.4069 2.8063 C 0 0 0 0 0 0 0.7174 1.4637 2.1141 N 0 0 0 0 0 0 0.5754 1.7619 0.6952 C 0 0 0 0 0 0 -0.7834 2.3465 0.3592 C 0 0 0 0 0 0 -0.9765 3.5573 -0.1846 C 0 0 0 0 0 0 -0.6955 -0.8619 2.0270 S 0 0 0 0 0 0 -1.3509 -1.7138 3.5058 C 0 0 0 0 0 0 -2.5539 -2.6051 3.2035 C 0 0 0 0 0 0 -2.7561 -3.6210 3.8648 O 0 0 0 0 0 0 -3.3483 -2.1934 2.2055 N 0 0 0 0 0 0 -4.4705 -2.8197 1.7705 N 0 0 0 0 0 0 -5.0998 -2.3352 0.7539 C 0 0 0 0 0 0 -4.6453 -1.1973 -0.0699 C 0 0 0 0 0 0 -5.5206 -0.1157 -0.3024 C 0 0 0 0 0 0 -5.0948 0.9933 -1.0599 C 0 0 0 0 0 0 -3.7961 1.0230 -1.6011 C 0 0 0 0 0 0 -2.9238 -0.0634 -1.3957 C 0 0 0 0 0 0 -3.3493 -1.1701 -0.6357 C 0 0 0 0 0 0 -3.3926 2.1084 -2.3186 O 0 0 0 0 0 0 2.3623 10.4666 1.4542 H 0 0 0 0 0 0 3.3320 9.8161 0.1262 H 0 0 0 0 0 0 1.6118 10.1241 -0.1100 H 0 0 0 0 0 0 -0.1035 8.5855 0.8465 H 0 0 0 0 0 0 -0.6205 6.3044 1.6221 H 0 0 0 0 0 0 3.6014 5.5634 2.2175 H 0 0 0 0 0 0 4.1064 7.8391 1.4411 H 0 0 0 0 0 0 0.1507 4.2806 2.4576 H 0 0 0 0 0 0 2.5311 3.7832 3.7502 H 0 0 0 0 0 0 2.8187 3.3061 2.0875 H 0 0 0 0 0 0 1.3680 2.4436 0.3855 H 0 0 0 0 0 0 0.7208 0.8426 0.1269 H 0 0 0 0 0 0 -1.6428 1.7279 0.5785 H 0 0 0 0 0 0 -1.9732 3.9142 -0.4051 H 0 0 0 0 0 0 -0.1467 4.2109 -0.4166 H 0 0 0 0 0 0 -0.5585 -2.3049 3.9660 H 0 0 0 0 0 0 -1.6751 -0.9801 4.2442 H 0 0 0 0 0 0 -3.0869 -1.3566 1.7041 H 0 0 0 0 0 0 -6.0529 -2.7913 0.4835 H 0 0 0 0 0 0 -6.5178 -0.1220 0.1145 H 0 0 0 0 0 0 -5.7653 1.8249 -1.2234 H 0 0 0 0 0 0 -1.9266 -0.0589 -1.8109 H 0 0 0 0 0 0 -2.6744 -2.0019 -0.4861 H 0 0 0 0 0 0 -2.5226 2.0323 -2.6801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00695551 > -4.36881 > 6.54067e-05 > 1 > ZINC00695551-74 $$$$ ZINC00695552 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.0961 9.5295 -3.3972 C 0 0 0 0 0 0 3.5012 8.3890 -2.5974 C 0 0 0 0 0 0 2.1438 8.0446 -2.7552 C 0 0 0 0 0 0 1.5918 6.9838 -2.0117 C 0 0 0 0 0 0 2.3902 6.2562 -1.1063 C 0 0 0 0 0 0 3.7507 6.6020 -0.9504 C 0 0 0 0 0 0 4.3028 7.6632 -1.6936 C 0 0 0 0 0 0 1.8319 5.2452 -0.4182 N 0 0 0 0 0 0 2.4667 4.3766 0.5617 C 0 0 0 0 0 0 1.5695 3.2786 1.0415 C 0 0 0 0 0 0 1.1276 3.1945 2.2965 N 0 0 0 0 0 0 0.3361 2.0695 2.3297 N 0 0 0 0 0 0 0.3597 1.5755 1.0898 C 0 0 0 0 0 0 1.1179 2.2930 0.2364 N 0 0 0 0 0 0 1.3723 2.0602 -1.1785 C 0 0 0 0 0 0 0.2354 2.5477 -2.0557 C 0 0 0 0 0 0 0.3505 3.5158 -2.9774 C 0 0 0 0 0 0 -0.5015 0.1222 0.5803 S 0 0 0 0 0 0 -1.5992 -0.0809 2.0274 C 0 0 0 0 0 0 -2.5932 -1.2365 1.9164 C 0 0 0 0 0 0 -3.5607 -1.2798 2.6738 O 0 0 0 0 0 0 -2.3457 -2.1675 0.9822 N 0 0 0 0 0 0 -3.1211 -3.2554 0.7593 N 0 0 0 0 0 0 -2.7619 -4.0518 -0.1831 C 0 0 0 0 0 0 -3.5262 -5.2644 -0.5162 C 0 0 0 0 0 0 -4.7013 -5.6180 0.1881 C 0 0 0 0 0 0 -5.4148 -6.7845 -0.1508 C 0 0 0 0 0 0 -4.9585 -7.6079 -1.1981 C 0 0 0 0 0 0 -3.7911 -7.2640 -1.9037 C 0 0 0 0 0 0 -3.0778 -6.0975 -1.5644 C 0 0 0 0 0 0 -5.6384 -8.7389 -1.5367 O 0 0 0 0 0 0 4.4987 9.1584 -4.3399 H 0 0 0 0 0 0 3.3419 10.2852 -3.6190 H 0 0 0 0 0 0 4.9027 10.0132 -2.8454 H 0 0 0 0 0 0 1.5189 8.5923 -3.4456 H 0 0 0 0 0 0 0.5491 6.7364 -2.1463 H 0 0 0 0 0 0 4.3871 6.0660 -0.2630 H 0 0 0 0 0 0 5.3449 7.9170 -1.5641 H 0 0 0 0 0 0 0.8410 5.0854 -0.5394 H 0 0 0 0 0 0 2.7769 4.9740 1.4207 H 0 0 0 0 0 0 3.3691 3.9324 0.1408 H 0 0 0 0 0 0 2.3054 2.5461 -1.4647 H 0 0 0 0 0 0 1.5189 0.9920 -1.3407 H 0 0 0 0 0 0 -0.7226 2.0669 -1.9120 H 0 0 0 0 0 0 -0.4963 3.8192 -3.5760 H 0 0 0 0 0 0 1.2912 4.0212 -3.1482 H 0 0 0 0 0 0 -0.9961 -0.2377 2.9222 H 0 0 0 0 0 0 -2.1627 0.8404 2.1800 H 0 0 0 0 0 0 -1.5370 -2.0498 0.3890 H 0 0 0 0 0 0 -1.8647 -3.8409 -0.7675 H 0 0 0 0 0 0 -5.0630 -4.9950 0.9944 H 0 0 0 0 0 0 -6.3090 -7.0338 0.4011 H 0 0 0 0 0 0 -3.4425 -7.8971 -2.7068 H 0 0 0 0 0 0 -2.1835 -5.8498 -2.1173 H 0 0 0 0 0 0 -6.4075 -8.8936 -1.0103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00695552 > -7.7602 > 9.65796e-05 > 1 > ZINC00695552-75 $$$$ ZINC00695582 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -12.3389 2.9210 -0.2073 C 0 0 0 0 0 0 -11.2188 2.1831 -0.2343 C 0 0 0 0 0 0 -11.0821 0.8095 0.3934 C 0 0 0 0 0 0 -10.7971 -0.2232 -0.5930 N 0 0 0 0 0 0 -11.6314 -1.1099 -1.1771 C 0 0 0 0 0 0 -11.0329 -1.9164 -2.0539 N 0 0 0 0 0 0 -9.7078 -1.5462 -2.0446 N 0 0 0 0 0 0 -9.6209 -0.5415 -1.1701 C 0 0 0 0 0 0 -8.1250 0.3072 -0.7771 S 0 0 0 0 0 0 -7.1123 -0.2341 -2.1982 C 0 0 0 0 0 0 -5.7213 0.3950 -2.2602 C 0 0 0 0 0 0 -5.0987 0.3981 -3.3202 O 0 0 0 0 0 0 -5.2334 0.9169 -1.1247 N 0 0 0 0 0 0 -4.0173 1.5017 -1.0189 N 0 0 0 0 0 0 -3.6805 1.9739 0.1281 C 0 0 0 0 0 0 -2.3832 2.6384 0.3785 C 0 0 0 0 0 0 -2.1398 3.1026 1.6918 C 0 0 0 0 0 0 -0.9319 3.7473 2.0212 C 0 0 0 0 0 0 0.0529 3.9372 1.0358 C 0 0 0 0 0 0 -0.1733 3.4817 -0.2755 C 0 0 0 0 0 0 -1.3789 2.8358 -0.6125 C 0 0 0 0 0 0 -1.5270 2.4215 -1.9062 O 0 0 0 0 0 0 -13.0978 -1.1672 -0.8813 C 0 0 0 0 0 0 -13.8122 0.0284 -1.3034 N 0 0 0 0 0 0 -15.1083 0.3255 -1.1063 C 0 0 0 0 0 0 -15.9743 -0.5448 -0.4071 C 0 0 0 0 0 0 -17.3256 -0.1967 -0.2145 C 0 0 0 0 0 0 -17.8203 1.0214 -0.7182 C 0 0 0 0 0 0 -16.9611 1.8910 -1.4162 C 0 0 0 0 0 0 -15.6100 1.5434 -1.6095 C 0 0 0 0 0 0 -12.3753 3.8965 -0.6706 H 0 0 0 0 0 0 -13.2373 2.5628 0.2767 H 0 0 0 0 0 0 -10.3409 2.5745 -0.7301 H 0 0 0 0 0 0 -11.9905 0.5508 0.9380 H 0 0 0 0 0 0 -10.2770 0.8286 1.1285 H 0 0 0 0 0 0 -7.6385 0.0057 -3.1231 H 0 0 0 0 0 0 -6.9942 -1.3177 -2.1703 H 0 0 0 0 0 0 -5.8106 0.8937 -0.2958 H 0 0 0 0 0 0 -4.3705 1.8903 0.9695 H 0 0 0 0 0 0 -2.8823 2.9672 2.4648 H 0 0 0 0 0 0 -0.7604 4.0963 3.0295 H 0 0 0 0 0 0 0.9818 4.4310 1.2821 H 0 0 0 0 0 0 0.5835 3.6275 -1.0329 H 0 0 0 0 0 0 -2.3662 1.9921 -2.0471 H 0 0 0 0 0 0 -13.5221 -2.0349 -1.3890 H 0 0 0 0 0 0 -13.2330 -1.3272 0.1887 H 0 0 0 0 0 0 -13.2622 0.6698 -1.8589 H 0 0 0 0 0 0 -15.6210 -1.4857 -0.0136 H 0 0 0 0 0 0 -17.9833 -0.8671 0.3190 H 0 0 0 0 0 0 -18.8576 1.2870 -0.5713 H 0 0 0 0 0 0 -17.3382 2.8252 -1.8059 H 0 0 0 0 0 0 -14.9654 2.2226 -2.1480 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00695582 > 3.00612 > 9.5401e-05 > 1 > ZINC00695582-76 $$$$ ZINC00695583 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.2215 5.6959 -3.2078 C 0 0 0 0 0 0 -7.5372 6.1002 -2.1270 C 0 0 0 0 0 0 -8.0106 5.9239 -0.6998 C 0 0 0 0 0 0 -7.1323 5.0563 0.0737 N 0 0 0 0 0 0 -7.0670 3.7063 0.1066 C 0 0 0 0 0 0 -6.1386 3.2337 0.9400 N 0 0 0 0 0 0 -5.5525 4.3403 1.4961 N 0 0 0 0 0 0 -6.1578 5.3944 0.9431 C 0 0 0 0 0 0 -5.7188 7.0738 1.2617 S 0 0 0 0 0 0 -4.4368 6.8629 2.5459 C 0 0 0 0 0 0 -3.0321 6.5820 2.0051 C 0 0 0 0 0 0 -2.1269 7.3849 2.2258 O 0 0 0 0 0 0 -2.8570 5.4523 1.3038 N 0 0 0 0 0 0 -1.6534 4.9834 0.8879 N 0 0 0 0 0 0 -1.6025 4.0440 0.0067 C 0 0 0 0 0 0 -2.7225 3.5690 -0.8265 C 0 0 0 0 0 0 -3.5427 4.4762 -1.5360 C 0 0 0 0 0 0 -4.5573 3.9999 -2.3895 C 0 0 0 0 0 0 -4.7651 2.6151 -2.5352 C 0 0 0 0 0 0 -3.9543 1.7066 -1.8267 C 0 0 0 0 0 0 -2.9348 2.1828 -0.9801 C 0 0 0 0 0 0 -4.1380 0.3627 -1.9660 O 0 0 0 0 0 0 -7.9310 2.8111 -0.7270 C 0 0 0 0 0 0 -9.3268 2.8686 -0.3361 N 0 0 0 0 0 0 -9.8965 2.7209 0.9155 C 0 0 0 0 0 0 -9.4309 2.4873 2.2226 C 0 0 0 0 0 0 -10.3690 2.4090 3.2706 C 0 0 0 0 0 0 -11.7460 2.5630 2.9999 C 0 0 0 0 0 0 -12.1955 2.7949 1.6817 C 0 0 0 0 0 0 -11.2692 2.8755 0.6191 C 0 0 0 0 0 0 -11.4395 3.0886 -0.7381 N 0 0 0 0 0 0 -10.2699 3.0661 -1.2990 N 0 0 0 0 0 0 -9.1817 5.2069 -3.1192 H 0 0 0 0 0 0 -7.8321 5.8533 -4.2037 H 0 0 0 0 0 0 -6.5825 6.5923 -2.2552 H 0 0 0 0 0 0 -9.0239 5.5246 -0.6756 H 0 0 0 0 0 0 -8.0701 6.9030 -0.2241 H 0 0 0 0 0 0 -4.7220 6.0930 3.2628 H 0 0 0 0 0 0 -4.3917 7.7928 3.1130 H 0 0 0 0 0 0 -3.6503 4.8389 1.1444 H 0 0 0 0 0 0 -0.6374 3.5632 -0.1568 H 0 0 0 0 0 0 -3.3739 5.5407 -1.4453 H 0 0 0 0 0 0 -5.1662 4.6978 -2.9440 H 0 0 0 0 0 0 -5.5405 2.2617 -3.1987 H 0 0 0 0 0 0 -2.3113 1.4762 -0.4509 H 0 0 0 0 0 0 -4.7735 0.1163 -2.6195 H 0 0 0 0 0 0 -7.8239 3.0857 -1.7766 H 0 0 0 0 0 0 -7.5891 1.7807 -0.6262 H 0 0 0 0 0 0 -8.3752 2.3717 2.4242 H 0 0 0 0 0 0 -10.0331 2.2312 4.2826 H 0 0 0 0 0 0 -12.4621 2.5023 3.8066 H 0 0 0 0 0 0 -13.2500 2.9106 1.4794 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC00695583 > -2.3798 > 8.50693e-05 > 1 > ZINC00695583-77 $$$$ ZINC00695584 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.2754 12.8074 -1.0575 C 0 0 0 0 0 0 -7.2928 12.1755 -0.3977 C 0 0 0 0 0 0 -5.8380 12.1794 -0.8212 C 0 0 0 0 0 0 -4.9598 12.7107 0.2139 N 0 0 0 0 0 0 -4.7919 13.9890 0.6223 C 0 0 0 0 0 0 -3.8979 14.1266 1.6029 N 0 0 0 0 0 0 -3.4364 12.8581 1.8570 N 0 0 0 0 0 0 -4.0925 12.0557 1.0154 C 0 0 0 0 0 0 -3.8733 10.3057 0.9408 S 0 0 0 0 0 0 -2.6581 10.1025 2.2922 C 0 0 0 0 0 0 -2.2105 8.6627 2.5455 C 0 0 0 0 0 0 -1.4821 8.4160 3.5047 O 0 0 0 0 0 0 -2.6420 7.7256 1.6874 N 0 0 0 0 0 0 -2.3340 6.4092 1.7693 N 0 0 0 0 0 0 -2.8296 5.6326 0.8733 C 0 0 0 0 0 0 -2.5659 4.1857 0.8592 C 0 0 0 0 0 0 -1.7483 3.5690 1.8351 C 0 0 0 0 0 0 -1.5146 2.1803 1.7944 C 0 0 0 0 0 0 -2.0949 1.3956 0.7797 C 0 0 0 0 0 0 -2.9101 2.0030 -0.1953 C 0 0 0 0 0 0 -3.1435 3.3908 -0.1546 C 0 0 0 0 0 0 -3.4791 1.2562 -1.1841 O 0 0 0 0 0 0 -5.5357 15.1532 0.0413 C 0 0 0 0 0 0 -5.1870 15.3918 -1.3473 N 0 0 0 0 0 0 -3.9394 15.5203 -1.9312 C 0 0 0 0 0 0 -2.6029 15.4732 -1.4935 C 0 0 0 0 0 0 -1.5745 15.6484 -2.4401 C 0 0 0 0 0 0 -1.8932 15.8671 -3.7980 C 0 0 0 0 0 0 -3.2400 15.9132 -4.2193 C 0 0 0 0 0 0 -4.2834 15.7402 -3.2837 C 0 0 0 0 0 0 -5.6600 15.7403 -3.4284 N 0 0 0 0 0 0 -6.1875 15.5483 -2.2584 N 0 0 0 0 0 0 -9.2967 12.7664 -0.7063 H 0 0 0 0 0 0 -8.0806 13.3724 -1.9585 H 0 0 0 0 0 0 -7.5309 11.6155 0.4965 H 0 0 0 0 0 0 -5.7018 12.7565 -1.7356 H 0 0 0 0 0 0 -5.5451 11.1597 -1.0689 H 0 0 0 0 0 0 -3.0822 10.4928 3.2180 H 0 0 0 0 0 0 -1.7707 10.6967 2.0720 H 0 0 0 0 0 0 -3.2435 8.0104 0.9277 H 0 0 0 0 0 0 -3.4696 6.0389 0.0882 H 0 0 0 0 0 0 -1.2954 4.1586 2.6209 H 0 0 0 0 0 0 -0.8886 1.7189 2.5443 H 0 0 0 0 0 0 -1.9071 0.3320 0.7609 H 0 0 0 0 0 0 -3.7714 3.8399 -0.9105 H 0 0 0 0 0 0 -3.2693 0.3361 -1.1369 H 0 0 0 0 0 0 -6.6081 14.9805 0.1356 H 0 0 0 0 0 0 -5.3033 16.0535 0.6108 H 0 0 0 0 0 0 -2.3649 15.3038 -0.4526 H 0 0 0 0 0 0 -0.5409 15.6152 -2.1252 H 0 0 0 0 0 0 -1.1015 16.0015 -4.5206 H 0 0 0 0 0 0 -3.4791 16.0823 -5.2587 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC00695584 > -2.45903 > 7.79842e-05 > 1 > ZINC00695584-78 $$$$ ZINC00706758 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.3406 0.5240 -0.7180 C 0 0 0 0 0 0 -1.4938 1.2953 0.5994 C 0 0 0 0 0 0 -2.7589 0.8963 1.3719 C 0 0 0 0 0 0 -2.9402 1.7198 2.6184 C 0 0 0 0 0 0 -3.4493 3.0511 2.7470 C 0 0 0 0 0 0 -3.3784 3.2596 4.0840 C 0 0 0 0 0 0 -2.8506 2.1645 4.7060 N 0 0 0 0 0 0 -2.6811 2.0535 5.6959 H 0 0 0 0 0 0 -2.5625 1.2094 3.7935 N 0 0 0 0 0 0 -3.7910 4.4062 4.6775 O 0 0 0 0 0 0 -4.4729 5.3296 3.9105 C 0 0 0 0 0 0 -4.5999 5.2044 2.5606 C 0 0 0 0 0 0 -3.9386 4.0774 1.7633 C 0 0 2 0 0 0 -3.0804 4.5340 1.2696 H 0 0 0 0 0 0 -4.8269 3.4611 0.6920 C 0 0 0 0 0 0 -6.0561 2.8666 1.0436 C 0 0 0 0 0 0 -6.8492 2.2555 0.0565 C 0 0 0 0 0 0 -6.4127 2.2180 -1.2831 C 0 0 0 0 0 0 -5.1951 2.8339 -1.6565 C 0 0 0 0 0 0 -4.4062 3.4522 -0.6551 C 0 0 0 0 0 0 -4.8448 2.7899 -2.9903 O 0 0 0 0 0 0 -3.5717 3.2884 -3.3713 C 0 0 0 0 0 0 -7.2027 1.6151 -2.2285 O 0 0 0 0 0 0 -6.8770 0.3793 -2.6774 C 0 0 0 0 0 0 -5.9430 -0.2947 -2.2333 O 0 0 0 0 0 0 -7.7846 -0.0991 -3.7622 C 0 0 0 0 0 0 -8.8327 0.7057 -4.2731 C 0 0 0 0 0 0 -9.6711 0.2227 -5.2975 C 0 0 0 0 0 0 -9.4725 -1.0677 -5.8229 C 0 0 0 0 0 0 -8.4337 -1.8757 -5.3242 C 0 0 0 0 0 0 -7.5950 -1.3932 -4.3002 C 0 0 0 0 0 0 -5.3307 6.1639 1.7943 C 0 0 0 0 0 0 -5.9139 6.9743 1.2062 N 0 0 0 0 0 0 -5.0022 6.3508 4.6810 N 0 0 0 0 0 0 -1.2647 -0.5490 -0.5391 H 0 0 0 0 0 0 -0.4424 0.8358 -1.2515 H 0 0 0 0 0 0 -2.1947 0.6919 -1.3756 H 0 0 0 0 0 0 -0.6184 1.1306 1.2291 H 0 0 0 0 0 0 -1.5232 2.3638 0.3847 H 0 0 0 0 0 0 -3.6349 0.9903 0.7311 H 0 0 0 0 0 0 -2.7044 -0.1617 1.6318 H 0 0 0 0 0 0 -6.3849 2.8607 2.0734 H 0 0 0 0 0 0 -7.7871 1.7947 0.3293 H 0 0 0 0 0 0 -3.4639 3.9153 -0.9024 H 0 0 0 0 0 0 -3.4296 3.1290 -4.4401 H 0 0 0 0 0 0 -3.4916 4.3600 -3.1849 H 0 0 0 0 0 0 -2.7663 2.7679 -2.8512 H 0 0 0 0 0 0 -9.0052 1.7013 -3.8898 H 0 0 0 0 0 0 -10.4672 0.8445 -5.6811 H 0 0 0 0 0 0 -10.1155 -1.4372 -6.6086 H 0 0 0 0 0 0 -8.2784 -2.8663 -5.7267 H 0 0 0 0 0 0 -6.8001 -2.0240 -3.9266 H 0 0 0 0 0 0 -5.5472 7.1136 4.2981 H 0 0 0 0 0 0 -4.8726 6.3717 5.6836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 33 3 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC00706758 > 13_S_5_12_15_14 > 55.6059 > 0.000118119 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00706758-79 $$$$ ZINC00706758 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.6322 0.4939 -0.8697 C 0 0 0 0 0 0 -1.6636 1.3052 0.4316 C 0 0 0 0 0 0 -2.7888 0.8574 1.3754 C 0 0 0 0 0 0 -2.9333 1.7339 2.5791 C 0 0 0 0 0 0 -3.3764 3.0216 2.7220 C 0 0 0 0 0 0 -3.2928 3.2617 4.1103 C 0 0 0 0 0 0 -2.8320 2.2399 4.8066 N 0 0 0 0 0 0 -2.2526 0.3912 4.0876 H 0 0 0 0 0 0 -2.6120 1.3074 3.8538 N 0 0 0 0 0 0 -3.6726 4.4225 4.7296 O 0 0 0 0 0 0 -4.3652 5.3297 3.9499 C 0 0 0 0 0 0 -4.5137 5.1971 2.5999 C 0 0 0 0 0 0 -3.8676 4.0774 1.7733 C 0 0 2 0 0 0 -3.0122 4.5388 1.2793 H 0 0 0 0 0 0 -4.7712 3.4831 0.7011 C 0 0 0 0 0 0 -5.9960 2.8828 1.0587 C 0 0 0 0 0 0 -6.7935 2.2724 0.0748 C 0 0 0 0 0 0 -6.3651 2.2411 -1.2675 C 0 0 0 0 0 0 -5.1568 2.8703 -1.6482 C 0 0 0 0 0 0 -4.3652 3.4906 -0.6504 C 0 0 0 0 0 0 -4.8150 2.8314 -2.9843 O 0 0 0 0 0 0 -3.5545 3.3542 -3.3749 C 0 0 0 0 0 0 -7.1508 1.6257 -2.2080 O 0 0 0 0 0 0 -6.8124 0.3900 -2.6481 C 0 0 0 0 0 0 -5.8715 -0.2714 -2.1981 O 0 0 0 0 0 0 -7.7139 -0.1053 -3.7302 C 0 0 0 0 0 0 -8.7709 0.6845 -4.2463 C 0 0 0 0 0 0 -9.6035 0.1859 -5.2678 C 0 0 0 0 0 0 -9.3901 -1.1054 -5.7854 C 0 0 0 0 0 0 -8.3425 -1.8985 -5.2816 C 0 0 0 0 0 0 -7.5095 -1.4005 -4.2604 C 0 0 0 0 0 0 -5.2623 6.1561 1.8499 C 0 0 0 0 0 0 -5.8582 6.9634 1.2702 N 0 0 0 0 0 0 -4.8884 6.3603 4.7143 N 0 0 0 0 0 0 -1.4664 -0.5656 -0.6726 H 0 0 0 0 0 0 -0.8327 0.8385 -1.5260 H 0 0 0 0 0 0 -2.5725 0.5877 -1.4158 H 0 0 0 0 0 0 -0.7029 1.2270 0.9420 H 0 0 0 0 0 0 -1.7920 2.3588 0.1839 H 0 0 0 0 0 0 -3.7351 0.8434 0.8331 H 0 0 0 0 0 0 -2.6152 -0.1740 1.6842 H 0 0 0 0 0 0 -6.3151 2.8676 2.0916 H 0 0 0 0 0 0 -7.7260 1.8037 0.3530 H 0 0 0 0 0 0 -3.4287 3.9623 -0.9028 H 0 0 0 0 0 0 -3.4203 3.2036 -4.4459 H 0 0 0 0 0 0 -3.4911 4.4260 -3.1827 H 0 0 0 0 0 0 -2.7354 2.8445 -2.8657 H 0 0 0 0 0 0 -8.9549 1.6804 -3.8691 H 0 0 0 0 0 0 -10.4064 0.7963 -5.6554 H 0 0 0 0 0 0 -10.0287 -1.4867 -6.5690 H 0 0 0 0 0 0 -8.1760 -2.8897 -5.6782 H 0 0 0 0 0 0 -6.7077 -2.0201 -3.8829 H 0 0 0 0 0 0 -5.4527 7.1114 4.3373 H 0 0 0 0 0 0 -4.7557 6.3758 5.7173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 33 3 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC00706758 > 13_S_5_12_15_14 > 61.6096 > 7.20969e-05 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC00706758-80 $$$$ ZINC00711777 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.4313 -0.1244 0.0718 C 0 0 0 0 0 0 -7.7044 1.3601 -0.1850 C 0 0 0 0 0 0 -6.4764 2.0659 -0.1692 O 0 0 0 0 0 0 -6.4706 3.3966 -0.3660 C 0 0 0 0 0 0 -7.4897 4.0585 -0.5715 O 0 0 0 0 0 0 -5.1054 3.9916 -0.3117 C 0 0 0 0 0 0 -4.9545 5.3794 -0.5240 C 0 0 0 0 0 0 -3.6819 5.9834 -0.4944 C 0 0 0 0 0 0 -2.5468 5.1840 -0.2210 C 0 0 0 0 0 0 -2.6759 3.7981 0.0038 C 0 0 0 0 0 0 -3.9584 3.2042 -0.0552 C 0 0 0 0 0 0 -1.4808 3.0668 0.2450 N 0 0 0 0 0 0 -1.3180 1.8451 0.7797 C 0 0 0 0 0 0 -2.2169 1.1647 1.2710 O 0 0 0 0 0 0 0.1098 1.3823 0.8477 C 0 0 0 0 0 0 1.0285 1.6856 -0.1854 C 0 0 0 0 0 0 2.3609 1.2336 -0.1103 C 0 0 0 0 0 0 2.7857 0.4658 0.9911 C 0 0 0 0 0 0 1.8740 0.1462 2.0154 C 0 0 0 0 0 0 0.5417 0.5978 1.9395 C 0 0 0 0 0 0 4.0520 0.0367 1.0615 N 0 0 0 0 0 0 -3.6224 7.3872 -0.7120 N 0 0 0 0 0 0 -2.5694 8.1556 -1.0380 C 0 0 0 0 0 0 -1.4467 7.7328 -1.3099 O 0 0 0 0 0 0 -2.8830 9.6192 -1.1627 C 0 0 0 0 0 0 -3.7979 10.2497 -0.2859 C 0 0 0 0 0 0 -4.0716 11.6262 -0.4102 C 0 0 0 0 0 0 -3.4269 12.3880 -1.4038 C 0 0 0 0 0 0 -2.5036 11.7717 -2.2699 C 0 0 0 0 0 0 -2.2294 10.3956 -2.1445 C 0 0 0 0 0 0 -3.6879 13.6958 -1.5213 N 0 0 0 0 0 0 -6.7772 -0.5407 -0.6946 H 0 0 0 0 0 0 -6.9504 -0.2722 1.0391 H 0 0 0 0 0 0 -8.3589 -0.6966 0.0678 H 0 0 0 0 0 0 -8.3709 1.7587 0.5813 H 0 0 0 0 0 0 -8.1957 1.4922 -1.1501 H 0 0 0 0 0 0 -5.8314 5.9804 -0.7227 H 0 0 0 0 0 0 -1.5638 5.6271 -0.1680 H 0 0 0 0 0 0 -4.0712 2.1403 0.0926 H 0 0 0 0 0 0 -0.6194 3.5392 0.0225 H 0 0 0 0 0 0 0.7206 2.2549 -1.0502 H 0 0 0 0 0 0 3.0486 1.4778 -0.9069 H 0 0 0 0 0 0 2.1829 -0.4464 2.8640 H 0 0 0 0 0 0 -0.1542 0.3424 2.7265 H 0 0 0 0 0 0 4.3384 -0.6165 1.7761 H 0 0 0 0 0 0 4.6826 0.1432 0.2805 H 0 0 0 0 0 0 -4.4968 7.8841 -0.6614 H 0 0 0 0 0 0 -4.2878 9.6908 0.4977 H 0 0 0 0 0 0 -4.7749 12.0899 0.2663 H 0 0 0 0 0 0 -1.9968 12.3435 -3.0335 H 0 0 0 0 0 0 -1.5137 9.9314 -2.8087 H 0 0 0 0 0 0 -3.1371 14.2785 -2.1351 H 0 0 0 0 0 0 -4.2337 14.1815 -0.8248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00711777 > 0.380841 > 4.60508e-05 > 1 > ZINC00711777-81 $$$$ ZINC00722133 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.5409 1.8660 1.2476 C 0 0 0 0 0 0 -8.5668 0.7235 0.9562 C 0 0 0 0 0 0 -7.2577 1.2666 0.8679 O 0 0 0 0 0 0 -6.2035 0.4186 0.6072 C 0 0 0 0 0 0 -6.3281 -0.9768 0.4209 C 0 0 0 0 0 0 -5.1998 -1.7837 0.1566 C 0 0 0 0 0 0 -3.9122 -1.1759 0.0763 C 0 0 0 0 0 0 -3.7769 0.2257 0.2629 C 0 0 0 0 0 0 -4.9281 1.0014 0.5259 C 0 0 0 0 0 0 -2.4516 0.8769 0.1852 C 0 0 0 0 0 0 -2.2929 2.1442 0.3362 N 0 0 0 0 0 0 -1.0287 2.6217 0.2433 N 0 0 0 0 0 0 -0.6936 3.9130 0.3834 C 0 0 0 0 0 0 -1.4917 4.8026 0.6781 O 0 0 0 0 0 0 0.7725 4.2080 0.2379 C 0 0 0 0 0 0 1.5712 3.5099 -0.6997 C 0 0 0 0 0 0 2.9420 3.8092 -0.8298 C 0 0 0 0 0 0 3.5236 4.8134 -0.0326 C 0 0 0 0 0 0 2.7327 5.5248 0.8893 C 0 0 0 0 0 0 1.3620 5.2263 1.0192 C 0 0 0 0 0 0 -2.7938 -1.9283 -0.1814 O 0 0 0 0 0 0 -5.4541 -3.2320 -0.0202 C 0 0 0 0 0 0 -4.5236 -4.0862 -0.2569 N 0 0 0 0 0 0 -4.8765 -5.3857 -0.4020 N 0 0 0 0 0 0 -4.0064 -6.3689 -0.6773 C 0 0 0 0 0 0 -2.8087 -6.1766 -0.8840 O 0 0 0 0 0 0 -4.6086 -7.7387 -0.8058 C 0 0 0 0 0 0 -5.6752 -8.1513 0.0284 C 0 0 0 0 0 0 -6.2192 -9.4449 -0.0996 C 0 0 0 0 0 0 -5.6968 -10.3386 -1.0538 C 0 0 0 0 0 0 -4.6240 -9.9423 -1.8746 C 0 0 0 0 0 0 -4.0793 -8.6495 -1.7465 C 0 0 0 0 0 0 -10.5643 1.4991 1.3251 H 0 0 0 0 0 0 -9.2901 2.3625 2.1853 H 0 0 0 0 0 0 -9.5115 2.6148 0.4557 H 0 0 0 0 0 0 -8.8422 0.2374 0.0190 H 0 0 0 0 0 0 -8.6197 -0.0161 1.7567 H 0 0 0 0 0 0 -7.2978 -1.4464 0.4791 H 0 0 0 0 0 0 -4.8432 2.0697 0.6705 H 0 0 0 0 0 0 -1.5848 0.2426 -0.0085 H 0 0 0 0 0 0 -0.3039 1.9452 0.0645 H 0 0 0 0 0 0 1.1392 2.7516 -1.3365 H 0 0 0 0 0 0 3.5472 3.2737 -1.5472 H 0 0 0 0 0 0 4.5741 5.0450 -0.1346 H 0 0 0 0 0 0 3.1744 6.3032 1.4947 H 0 0 0 0 0 0 0.7560 5.7805 1.7231 H 0 0 0 0 0 0 -3.0010 -2.8529 -0.2914 H 0 0 0 0 0 0 -6.4882 -3.5726 0.0572 H 0 0 0 0 0 0 -5.8544 -5.6115 -0.3099 H 0 0 0 0 0 0 -6.0744 -7.4897 0.7833 H 0 0 0 0 0 0 -7.0321 -9.7571 0.5404 H 0 0 0 0 0 0 -6.1112 -11.3320 -1.1495 H 0 0 0 0 0 0 -4.2140 -10.6307 -2.5997 H 0 0 0 0 0 0 -3.2493 -8.3527 -2.3735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00722133 > 40.5167 > 4.76552e-05 > 1 > ZINC00722133-82 $$$$ ZINC00722137 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3652 2.2944 1.1189 C 0 0 0 0 0 0 0.0419 2.7501 0.8994 O 0 0 0 0 0 0 -0.9522 1.8564 0.7736 C 0 0 0 0 0 0 -0.7858 0.6374 0.8381 O 0 0 0 0 0 0 -2.2841 2.4878 0.5471 C 0 0 0 0 0 0 -2.4455 3.8887 0.4799 C 0 0 0 0 0 0 -3.7165 4.4698 0.2644 C 0 0 0 0 0 0 -4.8518 3.6288 0.1127 C 0 0 0 0 0 0 -4.7025 2.2122 0.1791 C 0 0 0 0 0 0 -3.4194 1.6658 0.3951 C 0 0 0 0 0 0 -5.8133 1.2437 0.0354 C 0 0 0 0 0 0 -7.0347 1.5964 -0.1529 N 0 0 0 0 0 0 -7.9645 0.6191 -0.2715 N 0 0 0 0 0 0 -9.2673 0.8506 -0.4924 C 0 0 0 0 0 0 -9.7363 1.9746 -0.6686 O 0 0 0 0 0 0 -10.1263 -0.3767 -0.5992 C 0 0 0 0 0 0 -9.8862 -1.5120 0.2117 C 0 0 0 0 0 0 -10.7106 -2.6498 0.1051 C 0 0 0 0 0 0 -11.7856 -2.6593 -0.8040 C 0 0 0 0 0 0 -12.0423 -1.5276 -1.6008 C 0 0 0 0 0 0 -11.2189 -0.3896 -1.4940 C 0 0 0 0 0 0 -6.0835 4.1964 -0.0984 O 0 0 0 0 0 0 -3.8506 5.9416 0.1997 C 0 0 0 0 0 0 -2.8437 6.7329 0.3187 N 0 0 0 0 0 0 -3.0908 8.0624 0.2432 N 0 0 0 0 0 0 -2.1519 9.0140 0.3545 C 0 0 0 0 0 0 -0.9681 8.7853 0.6035 O 0 0 0 0 0 0 -2.6584 10.4237 0.2371 C 0 0 0 0 0 0 -3.7031 10.7548 -0.6592 C 0 0 0 0 0 0 -4.1564 12.0850 -0.7638 C 0 0 0 0 0 0 -3.5644 13.0956 0.0175 C 0 0 0 0 0 0 -2.5129 12.7779 0.8979 C 0 0 0 0 0 0 -2.0590 11.4484 1.0023 C 0 0 0 0 0 0 1.4302 1.7204 2.0441 H 0 0 0 0 0 0 1.7014 1.6649 0.2939 H 0 0 0 0 0 0 2.0425 3.1447 1.1969 H 0 0 0 0 0 0 -1.5841 4.5325 0.5951 H 0 0 0 0 0 0 -3.2953 0.5924 0.4468 H 0 0 0 0 0 0 -5.5629 0.1829 0.0950 H 0 0 0 0 0 0 -7.6428 -0.3336 -0.2014 H 0 0 0 0 0 0 -9.0816 -1.5164 0.9324 H 0 0 0 0 0 0 -10.5250 -3.5139 0.7269 H 0 0 0 0 0 0 -12.4202 -3.5304 -0.8833 H 0 0 0 0 0 0 -12.8737 -1.5287 -2.2911 H 0 0 0 0 0 0 -11.4253 0.4807 -2.1023 H 0 0 0 0 0 0 -6.7682 3.5379 -0.1861 H 0 0 0 0 0 0 -4.8487 6.3549 0.0445 H 0 0 0 0 0 0 -4.0504 8.3351 0.1015 H 0 0 0 0 0 0 -4.1555 9.9982 -1.2837 H 0 0 0 0 0 0 -4.9539 12.3327 -1.4495 H 0 0 0 0 0 0 -3.9100 14.1160 -0.0650 H 0 0 0 0 0 0 -2.0500 13.5536 1.4908 H 0 0 0 0 0 0 -1.2457 11.2098 1.6743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC00722137 > 36.8966 > 8.11544e-05 > 1 > ZINC00722137-83 $$$$ ZINC00722141 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.5200 0.1112 1.2783 C 0 0 0 0 0 0 -7.3702 0.9252 1.0889 O 0 0 0 0 0 0 -6.1762 0.3063 0.7904 C 0 0 0 0 0 0 -6.0121 -1.0906 0.6590 C 0 0 0 0 0 0 -4.7509 -1.6509 0.3501 C 0 0 0 0 0 0 -3.6316 -0.7947 0.1691 C 0 0 0 0 0 0 -3.7868 0.6164 0.3002 C 0 0 0 0 0 0 -5.0600 1.1394 0.6088 C 0 0 0 0 0 0 -2.6941 1.6008 0.1343 C 0 0 0 0 0 0 -1.4827 1.2675 -0.1363 N 0 0 0 0 0 0 -0.5676 2.2571 -0.2671 N 0 0 0 0 0 0 0.7219 2.0459 -0.5706 C 0 0 0 0 0 0 1.1871 0.9339 -0.8188 O 0 0 0 0 0 0 1.5658 3.2838 -0.6757 C 0 0 0 0 0 0 1.3656 4.3829 0.1937 C 0 0 0 0 0 0 2.1756 5.5312 0.0871 C 0 0 0 0 0 0 3.1964 5.5870 -0.8807 C 0 0 0 0 0 0 3.4139 4.4909 -1.7369 C 0 0 0 0 0 0 2.6051 3.3425 -1.6302 C 0 0 0 0 0 0 -2.4100 -1.3424 -0.1325 O 0 0 0 0 0 0 -4.6107 -3.1175 0.2194 C 0 0 0 0 0 0 -5.6050 -3.9208 0.3623 N 0 0 0 0 0 0 -5.3566 -5.2445 0.2211 N 0 0 0 0 0 0 -6.2847 -6.2049 0.3471 C 0 0 0 0 0 0 -7.4535 -5.9914 0.6694 O 0 0 0 0 0 0 -5.7812 -7.6064 0.1480 C 0 0 0 0 0 0 -4.7861 -7.8977 -0.8160 C 0 0 0 0 0 0 -4.3353 -9.2205 -0.9964 C 0 0 0 0 0 0 -4.8807 -10.2633 -0.2235 C 0 0 0 0 0 0 -5.8834 -9.9849 0.7246 C 0 0 0 0 0 0 -6.3348 -8.6627 0.9048 C 0 0 0 0 0 0 -8.3894 -0.5765 2.1150 H 0 0 0 0 0 0 -9.3769 0.7454 1.5052 H 0 0 0 0 0 0 -8.7604 -0.4565 0.3782 H 0 0 0 0 0 0 -6.8539 -1.7532 0.7941 H 0 0 0 0 0 0 -5.2009 2.2058 0.7125 H 0 0 0 0 0 0 -2.9488 2.6558 0.2509 H 0 0 0 0 0 0 -0.8908 3.2033 -0.1402 H 0 0 0 0 0 0 0.6038 4.3511 0.9589 H 0 0 0 0 0 0 2.0207 6.3676 0.7537 H 0 0 0 0 0 0 3.8200 6.4659 -0.9602 H 0 0 0 0 0 0 4.2043 4.5273 -2.4729 H 0 0 0 0 0 0 2.7815 2.4995 -2.2846 H 0 0 0 0 0 0 -1.7348 -0.6757 -0.2325 H 0 0 0 0 0 0 -3.6203 -3.5164 -0.0069 H 0 0 0 0 0 0 -4.4052 -5.5059 0.0164 H 0 0 0 0 0 0 -4.3708 -7.1155 -1.4348 H 0 0 0 0 0 0 -3.5758 -9.4378 -1.7337 H 0 0 0 0 0 0 -4.5371 -11.2781 -0.3640 H 0 0 0 0 0 0 -6.3108 -10.7852 1.3115 H 0 0 0 0 0 0 -7.1108 -8.4543 1.6288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00722141 > 40.5338 > 5.51119e-05 > 1 > ZINC00722141-84 $$$$ ZINC00726366 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.9753 1.6525 2.3246 C 0 0 0 0 0 0 2.7589 2.5390 2.0957 C 0 0 0 0 0 0 2.8738 3.7564 2.2090 O 0 0 0 0 0 0 1.6162 1.8987 1.7943 N 0 0 0 0 0 0 0.3294 2.4400 1.5253 C 0 0 0 0 0 0 0.1130 3.7746 1.1063 C 0 0 0 0 0 0 -1.1910 4.2366 0.8413 C 0 0 0 0 0 0 -2.3016 3.3749 0.9925 C 0 0 0 0 0 0 -2.0805 2.0361 1.3791 C 0 0 0 0 0 0 -0.7772 1.5731 1.6443 C 0 0 0 0 0 0 -3.6986 3.8466 0.7067 C 0 0 0 0 0 0 -4.5416 3.0784 0.2441 O 0 0 0 0 0 0 -3.9530 5.1176 1.0539 N 0 0 0 0 0 0 -5.1603 5.7153 0.9150 N 0 0 0 0 0 0 -5.2587 6.9540 1.2435 C 0 0 0 0 0 0 -6.5250 7.7135 1.1618 C 0 0 0 0 0 0 -6.4269 9.1235 1.1312 C 0 0 0 0 0 0 -7.5774 9.9283 1.0277 C 0 0 0 0 0 0 -8.8471 9.3303 0.9508 C 0 0 0 0 0 0 -8.9637 7.9293 0.9912 C 0 0 0 0 0 0 -7.8173 7.1134 1.1189 C 0 0 0 0 0 0 -7.9871 5.7503 1.1550 O 0 0 0 0 0 0 -8.2706 5.1417 2.3306 C 0 0 0 0 0 0 -8.5497 5.7450 3.3698 O 0 0 0 0 0 0 -8.2052 3.6540 2.2442 C 0 0 0 0 0 0 -7.6550 2.9975 1.1185 C 0 0 0 0 0 0 -7.5738 1.5917 1.0774 C 0 0 0 0 0 0 -8.0459 0.8090 2.1552 C 0 0 0 0 0 0 -8.6010 1.4663 3.2774 C 0 0 0 0 0 0 -8.6764 2.8731 3.3231 C 0 0 0 0 0 0 -7.9554 -0.6652 2.1134 N 0 3 0 0 0 0 -8.3571 -1.2976 3.0856 O 0 0 0 0 0 0 -7.4848 -1.1914 1.1098 O 0 5 0 0 0 0 4.1825 1.0487 1.4412 H 0 0 0 0 0 0 4.8551 2.2628 2.5316 H 0 0 0 0 0 0 3.8134 0.9918 3.1761 H 0 0 0 0 0 0 1.6687 0.8932 1.8084 H 0 0 0 0 0 0 0.9366 4.4594 0.9679 H 0 0 0 0 0 0 -1.3214 5.2547 0.5051 H 0 0 0 0 0 0 -2.9198 1.3605 1.4743 H 0 0 0 0 0 0 -0.6410 0.5444 1.9445 H 0 0 0 0 0 0 -3.2166 5.6676 1.4667 H 0 0 0 0 0 0 -4.3748 7.4938 1.5873 H 0 0 0 0 0 0 -5.4598 9.6037 1.1745 H 0 0 0 0 0 0 -7.4851 11.0049 1.0001 H 0 0 0 0 0 0 -9.7324 9.9443 0.8650 H 0 0 0 0 0 0 -9.9423 7.4745 0.9390 H 0 0 0 0 0 0 -7.2572 3.5603 0.2847 H 0 0 0 0 0 0 -7.1288 1.1170 0.2142 H 0 0 0 0 0 0 -8.9660 0.8890 4.1148 H 0 0 0 0 0 0 -9.0954 3.3535 4.1969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC00726366 > 37.7139 > 8.28904e-05 > 1 > ZINC00726366-85 $$$$ ZINC00726389 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2024 -5.1400 -0.7773 C 0 0 0 0 0 0 1.8790 -3.6660 -0.6463 C 0 0 0 0 0 0 2.5528 -2.7210 -1.4455 C 0 0 0 0 0 0 2.2574 -1.3497 -1.3191 C 0 0 0 0 0 0 1.2792 -0.9083 -0.4018 C 0 0 0 0 0 0 0.6204 -1.8601 0.4127 C 0 0 0 0 0 0 0.9165 -3.2317 0.2870 C 0 0 0 0 0 0 0.9833 0.5589 -0.2771 C 0 0 0 0 0 0 1.8679 1.3916 -0.4633 O 0 0 0 0 0 0 -0.3106 0.8398 -0.0635 N 0 0 0 0 0 0 -0.9207 2.0971 0.1480 C 0 0 0 0 0 0 -0.2468 3.2086 0.4712 N 0 0 0 0 0 0 -1.0877 4.2955 0.6450 N 0 0 0 0 0 0 -2.3735 3.9818 0.4365 C 0 0 0 0 0 0 -2.6641 2.2878 0.0538 S 0 0 0 0 0 0 -3.4654 5.0008 0.5079 C 0 0 0 0 0 0 -3.5921 5.6878 -0.8549 C 0 0 0 0 0 0 -4.7000 5.7918 -1.3797 O 0 0 0 0 0 0 -2.4685 6.1668 -1.4156 N 0 0 0 0 0 0 -2.4256 6.7747 -2.6225 N 0 0 0 0 0 0 -1.2687 7.1060 -3.0754 C 0 0 0 0 0 0 -1.0716 7.7742 -4.3798 C 0 0 0 0 0 0 0.2577 8.0795 -4.7527 C 0 0 0 0 0 0 0.5396 8.7155 -5.9771 C 0 0 0 0 0 0 -0.5100 9.0559 -6.8485 C 0 0 0 0 0 0 -1.8381 8.7588 -6.4931 C 0 0 0 0 0 0 -2.1278 8.1225 -5.2701 C 0 0 0 0 0 0 -3.4407 7.8646 -4.9928 O 0 0 0 0 0 0 3.0189 -5.4064 -0.1058 H 0 0 0 0 0 0 1.3367 -5.7539 -0.5272 H 0 0 0 0 0 0 2.5030 -5.3832 -1.7969 H 0 0 0 0 0 0 3.3031 -3.0408 -2.1546 H 0 0 0 0 0 0 2.7849 -0.6300 -1.9303 H 0 0 0 0 0 0 -0.1032 -1.5498 1.1523 H 0 0 0 0 0 0 0.4090 -3.9488 0.9166 H 0 0 0 0 0 0 -0.9261 0.0454 -0.0802 H 0 0 0 0 0 0 -4.4048 4.5156 0.7733 H 0 0 0 0 0 0 -3.2394 5.7384 1.2779 H 0 0 0 0 0 0 -1.5805 6.0256 -0.9479 H 0 0 0 0 0 0 -0.3762 6.8907 -2.4846 H 0 0 0 0 0 0 1.0796 7.8262 -4.0985 H 0 0 0 0 0 0 1.5611 8.9418 -6.2477 H 0 0 0 0 0 0 -0.2999 9.5439 -7.7893 H 0 0 0 0 0 0 -2.6446 9.0200 -7.1630 H 0 0 0 0 0 0 -3.5421 7.4317 -4.1500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC00726389 > 2.99203 > 8.74982e-05 > 1 > ZINC00726389-86 $$$$ ZINC00726391 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -13.0959 12.1367 0.1382 C 0 0 0 0 0 0 -11.6151 11.8295 0.2217 C 0 0 0 0 0 0 -11.1371 10.9081 1.1748 C 0 0 0 0 0 0 -9.7595 10.6274 1.2575 C 0 0 0 0 0 0 -8.8458 11.2551 0.3831 C 0 0 0 0 0 0 -9.3292 12.1949 -0.5584 C 0 0 0 0 0 0 -10.7072 12.4764 -0.6406 C 0 0 0 0 0 0 -7.3797 10.9473 0.4919 C 0 0 0 0 0 0 -6.8800 10.6740 1.5808 O 0 0 0 0 0 0 -6.7418 10.9028 -0.6871 N 0 0 0 0 0 0 -5.3693 10.6875 -0.9482 C 0 0 0 0 0 0 -4.4134 10.7279 -0.0109 N 0 0 0 0 0 0 -3.1533 10.5039 -0.5417 N 0 0 0 0 0 0 -3.1895 10.2906 -1.8636 C 0 0 0 0 0 0 -4.7945 10.3905 -2.5809 S 0 0 0 0 0 0 -1.9608 9.9790 -2.6557 C 0 0 0 0 0 0 -1.7368 8.4648 -2.6441 C 0 0 0 0 0 0 -1.5674 7.8731 -3.7097 O 0 0 0 0 0 0 -1.7214 7.8529 -1.4473 N 0 0 0 0 0 0 -1.5465 6.5223 -1.2753 N 0 0 0 0 0 0 -1.6291 6.0725 -0.0739 C 0 0 0 0 0 0 -1.4561 4.6464 0.2417 C 0 0 0 0 0 0 -1.1865 3.6894 -0.7647 C 0 0 0 0 0 0 -1.0255 2.3303 -0.4305 C 0 0 0 0 0 0 -1.1321 1.9151 0.9105 C 0 0 0 0 0 0 -1.4005 2.8625 1.9177 C 0 0 0 0 0 0 -1.5617 4.2207 1.5836 C 0 0 0 0 0 0 -1.5062 2.4751 3.2206 O 0 0 0 0 0 0 -13.3472 12.9589 0.8086 H 0 0 0 0 0 0 -13.3798 12.4201 -0.8756 H 0 0 0 0 0 0 -13.6901 11.2677 0.4227 H 0 0 0 0 0 0 -11.8220 10.4165 1.8510 H 0 0 0 0 0 0 -9.3995 9.9253 1.9973 H 0 0 0 0 0 0 -8.6507 12.7217 -1.2133 H 0 0 0 0 0 0 -11.0640 13.1982 -1.3616 H 0 0 0 0 0 0 -7.3313 11.0225 -1.4922 H 0 0 0 0 0 0 -1.0980 10.4874 -2.2253 H 0 0 0 0 0 0 -2.0834 10.3338 -3.6791 H 0 0 0 0 0 0 -1.8964 8.3940 -0.6093 H 0 0 0 0 0 0 -1.8349 6.7534 0.7545 H 0 0 0 0 0 0 -1.1017 3.9931 -1.7993 H 0 0 0 0 0 0 -0.8198 1.6070 -1.2061 H 0 0 0 0 0 0 -1.0062 0.8699 1.1525 H 0 0 0 0 0 0 -1.7677 4.9341 2.3687 H 0 0 0 0 0 0 -1.3883 1.5475 3.3560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00726391 > -3.50644 > 0.000144882 > 1 > ZINC00726391-87 $$$$ ZINC00726393 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2121 -5.0867 -0.8453 C 0 0 0 0 0 0 1.8809 -3.6175 -0.6838 C 0 0 0 0 0 0 2.5936 -2.6477 -1.4169 C 0 0 0 0 0 0 2.2907 -1.2810 -1.2618 C 0 0 0 0 0 0 1.2666 -0.8687 -0.3818 C 0 0 0 0 0 0 0.5681 -1.8457 0.3671 C 0 0 0 0 0 0 0.8716 -3.2128 0.2127 C 0 0 0 0 0 0 0.9633 0.5941 -0.2254 C 0 0 0 0 0 0 1.8562 1.4310 -0.3376 O 0 0 0 0 0 0 -0.3401 0.8685 -0.0691 N 0 0 0 0 0 0 -0.9639 2.1179 0.1497 C 0 0 0 0 0 0 -0.3079 3.2269 0.5150 N 0 0 0 0 0 0 -1.1614 4.3050 0.6845 N 0 0 0 0 0 0 -2.4382 3.9868 0.4327 C 0 0 0 0 0 0 -2.7049 2.2994 0.0057 S 0 0 0 0 0 0 -3.5397 4.9956 0.4962 C 0 0 0 0 0 0 -3.6576 5.6860 -0.8653 C 0 0 0 0 0 0 -4.7597 5.7654 -1.4068 O 0 0 0 0 0 0 -2.5327 6.1920 -1.3998 N 0 0 0 0 0 0 -2.4721 6.8140 -2.5998 N 0 0 0 0 0 0 -1.3084 7.1686 -3.0151 C 0 0 0 0 0 0 -1.1112 7.8534 -4.3024 C 0 0 0 0 0 0 -2.1990 8.1685 -5.1503 C 0 0 0 0 0 0 -1.9824 8.8250 -6.3779 C 0 0 0 0 0 0 -0.6745 9.1720 -6.7679 C 0 0 0 0 0 0 0.4130 8.8622 -5.9311 C 0 0 0 0 0 0 0.1960 8.2058 -4.7037 C 0 0 0 0 0 0 -0.4505 9.8072 -7.9523 O 0 0 0 0 0 0 2.9939 -5.3748 -0.1421 H 0 0 0 0 0 0 1.3356 -5.7079 -0.6590 H 0 0 0 0 0 0 2.5643 -5.2973 -1.8555 H 0 0 0 0 0 0 3.3793 -2.9451 -2.0967 H 0 0 0 0 0 0 2.8479 -0.5423 -1.8219 H 0 0 0 0 0 0 -0.1925 -1.5588 1.0785 H 0 0 0 0 0 0 0.3335 -3.9493 0.7924 H 0 0 0 0 0 0 -0.9521 0.0743 -0.1388 H 0 0 0 0 0 0 -4.4773 4.5008 0.7497 H 0 0 0 0 0 0 -3.3288 5.7325 1.2711 H 0 0 0 0 0 0 -1.6526 6.0668 -0.9146 H 0 0 0 0 0 0 -0.4234 6.9632 -2.4097 H 0 0 0 0 0 0 -3.2083 7.9078 -4.8633 H 0 0 0 0 0 0 -2.8283 9.0553 -7.0085 H 0 0 0 0 0 0 1.4160 9.1285 -6.2317 H 0 0 0 0 0 0 1.0433 7.9753 -4.0743 H 0 0 0 0 0 0 -1.2356 9.9755 -8.4498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00726393 > -5.47123 > 7.87756e-05 > 1 > ZINC00726393-88 $$$$ ZINC00730116 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.2378 8.6855 -0.4885 C 0 0 0 0 0 0 -1.1833 8.6016 0.0307 C 0 0 0 0 0 0 -1.4914 9.0528 1.3292 C 0 0 0 0 0 0 -2.8112 8.9659 1.8143 C 0 0 0 0 0 0 -3.8345 8.4174 1.0133 C 0 0 0 0 0 0 -3.5154 7.9523 -0.2838 C 0 0 0 0 0 0 -2.2023 8.0614 -0.7765 C 0 0 0 0 0 0 -5.2496 8.3438 1.5775 C 0 0 0 0 0 0 -6.2910 8.1448 0.5551 N 0 0 0 0 0 0 -6.5407 9.1549 -0.3772 C 0 0 0 0 0 0 -5.9830 10.4177 -0.5631 C 0 0 0 0 0 0 -6.4645 11.1759 -1.6519 C 0 0 0 0 0 0 -7.4700 10.6740 -2.5067 C 0 0 0 0 0 0 -8.0344 9.3929 -2.3079 C 0 0 0 0 0 0 -7.5478 8.6526 -1.2307 C 0 0 0 0 0 0 -7.0982 7.0780 0.3159 C 0 0 0 0 0 0 -7.1371 5.5760 1.2410 S 0 0 0 0 0 0 -6.7563 4.2469 0.0617 C 0 0 0 0 0 0 -5.6700 4.6570 -0.9272 C 0 0 0 0 0 0 -5.9864 5.3270 -1.9114 O 0 0 0 0 0 0 -4.4072 4.3207 -0.6293 N 0 0 0 0 0 0 -3.3438 4.6921 -1.3775 N 0 0 0 0 0 0 -2.1702 4.4567 -0.9050 C 0 0 0 0 0 0 -0.9260 4.8570 -1.5978 C 0 0 0 0 0 0 0.2888 4.6711 -0.9000 C 0 0 0 0 0 0 1.5175 5.0506 -1.4720 C 0 0 0 0 0 0 1.5504 5.6187 -2.7564 C 0 0 0 0 0 0 0.3508 5.8053 -3.4693 C 0 0 0 0 0 0 -0.8839 5.4313 -2.9009 C 0 0 0 0 0 0 -2.0134 5.6554 -3.6390 O 0 0 0 0 0 0 2.7482 5.9859 -3.2939 O 0 0 0 0 0 0 0.8512 7.9052 -0.0370 H 0 0 0 0 0 0 0.2740 8.5587 -1.5711 H 0 0 0 0 0 0 0.6801 9.6525 -0.2475 H 0 0 0 0 0 0 -0.7155 9.4671 1.9578 H 0 0 0 0 0 0 -3.0299 9.3184 2.8124 H 0 0 0 0 0 0 -4.2644 7.5092 -0.9229 H 0 0 0 0 0 0 -1.9794 7.7170 -1.7759 H 0 0 0 0 0 0 -5.4839 9.2574 2.1265 H 0 0 0 0 0 0 -5.3006 7.5235 2.2945 H 0 0 0 0 0 0 -5.1930 10.7912 0.0760 H 0 0 0 0 0 0 -6.0436 12.1578 -1.8388 H 0 0 0 0 0 0 -7.8074 11.2852 -3.3366 H 0 0 0 0 0 0 -8.7968 9.0167 -2.9766 H 0 0 0 0 0 0 -7.6588 3.9984 -0.4970 H 0 0 0 0 0 0 -6.4652 3.3479 0.6058 H 0 0 0 0 0 0 -4.1981 3.8140 0.2197 H 0 0 0 0 0 0 -2.0646 3.9556 0.0589 H 0 0 0 0 0 0 0.2926 4.2421 0.0914 H 0 0 0 0 0 0 2.4384 4.9064 -0.9245 H 0 0 0 0 0 0 0.3635 6.2416 -4.4572 H 0 0 0 0 0 0 -2.7903 5.3579 -3.1764 H 0 0 0 0 0 0 2.7008 6.2893 -4.1883 H 0 0 0 0 0 0 -7.8699 7.3771 -0.7619 N 0 3 0 0 0 0 -8.5137 6.7153 -1.1697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 54 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00730116 > 11.2562 > 8.05199e-05 > 1 > ZINC00730116-89 $$$$ ZINC00754362 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -7.8883 -3.6428 1.0719 C 0 0 0 0 0 0 -6.8247 -4.2007 1.8077 C 0 0 0 0 0 0 -5.5195 -3.6929 1.6569 C 0 0 0 0 0 0 -5.2744 -2.6248 0.7690 C 0 0 0 0 0 0 -3.9703 -2.1119 0.6142 C 0 0 0 0 0 0 -3.7222 -1.0463 -0.2784 C 0 0 0 0 0 0 -4.7925 -0.4878 -1.0069 C 0 0 0 0 0 0 -6.0975 -0.9955 -0.8562 C 0 0 0 0 0 0 -6.3443 -2.0637 0.0294 C 0 0 0 0 0 0 -7.6491 -2.5757 0.1838 C 0 0 0 0 0 0 -2.4871 -0.5298 -0.4272 N 0 0 0 0 0 0 -1.2433 -1.0510 -0.4688 C 0 0 0 0 0 0 -0.1098 -0.2049 -0.3786 C 0 0 0 0 0 0 1.1430 -0.6906 -0.5009 N 0 0 0 0 0 0 1.2801 -2.0262 -0.6744 C 0 0 0 0 0 0 2.5680 -2.5846 -0.8020 C 0 0 0 0 0 0 2.7435 -3.9708 -0.9760 C 0 0 0 0 0 0 1.6207 -4.8165 -1.0247 C 0 0 0 0 0 0 0.3282 -4.2712 -0.9019 C 0 0 0 0 0 0 0.1372 -2.8854 -0.7286 C 0 0 0 0 0 0 -1.1169 -2.3856 -0.6250 N 0 0 0 0 0 0 -0.2945 1.1063 -0.1578 N 0 0 0 0 0 0 0.8130 2.3035 0.3775 S 0 0 0 0 0 0 0.1323 3.5752 0.0942 O 0 0 0 0 0 0 1.1720 1.9247 1.7518 O 0 0 0 0 0 0 2.2364 2.1472 -0.7025 C 0 0 0 0 0 0 3.4347 1.5914 -0.2134 C 0 0 0 0 0 0 4.5434 1.4582 -1.0726 C 0 0 0 0 0 0 4.4491 1.8834 -2.4139 C 0 0 0 0 0 0 3.2478 2.4418 -2.8981 C 0 0 0 0 0 0 2.1381 2.5754 -2.0398 C 0 0 0 0 0 0 5.5020 1.7559 -3.2294 N 0 0 0 0 0 0 -8.8888 -4.0334 1.1887 H 0 0 0 0 0 0 -7.0094 -5.0189 2.4885 H 0 0 0 0 0 0 -4.7086 -4.1261 2.2243 H 0 0 0 0 0 0 -3.1571 -2.5400 1.1816 H 0 0 0 0 0 0 -4.6264 0.3291 -1.6935 H 0 0 0 0 0 0 -6.9067 -0.5610 -1.4241 H 0 0 0 0 0 0 -8.4708 -2.1539 -0.3762 H 0 0 0 0 0 0 -2.5020 0.4051 -0.8020 H 0 0 0 0 0 0 3.4272 -1.9317 -0.7645 H 0 0 0 0 0 0 3.7389 -4.3837 -1.0717 H 0 0 0 0 0 0 1.7487 -5.8825 -1.1583 H 0 0 0 0 0 0 -0.5373 -4.9155 -0.9432 H 0 0 0 0 0 0 -1.2249 1.2970 0.1717 H 0 0 0 0 0 0 3.4898 1.2617 0.8136 H 0 0 0 0 0 0 5.4576 1.0266 -0.6921 H 0 0 0 0 0 0 3.1653 2.7693 -3.9241 H 0 0 0 0 0 0 1.2112 3.0003 -2.3952 H 0 0 0 0 0 0 5.4965 2.1583 -4.1558 H 0 0 0 0 0 0 6.4061 1.4777 -2.8756 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00754362 > -15.5974 > 0.000147453 > 1 > ZINC00754362-90 $$$$ ZINC00754363 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.4330 2.6541 -0.6864 C 0 0 0 0 0 0 -5.6234 2.2881 -1.7790 C 0 0 0 0 0 0 -4.3821 1.6602 -1.5578 C 0 0 0 0 0 0 -3.9465 1.3954 -0.2423 C 0 0 0 0 0 0 -4.7591 1.7650 0.8503 C 0 0 0 0 0 0 -6.0003 2.3928 0.6281 C 0 0 0 0 0 0 -2.6088 0.7228 -0.0046 C 0 0 0 0 0 0 -1.4692 1.7434 0.1122 C 0 0 0 0 0 0 -0.1816 1.1008 0.3412 N 0 0 0 0 0 0 1.0088 1.7313 0.4124 C 0 0 0 0 0 0 2.2137 1.0037 0.5912 C 0 0 0 0 0 0 3.3991 1.6322 0.7340 N 0 0 0 0 0 0 3.4029 2.9838 0.6636 C 0 0 0 0 0 0 4.6171 3.6860 0.8026 C 0 0 0 0 0 0 4.6547 5.0915 0.7275 C 0 0 0 0 0 0 3.4660 5.8115 0.5112 C 0 0 0 0 0 0 2.2456 5.1224 0.3743 C 0 0 0 0 0 0 2.1925 3.7157 0.4487 C 0 0 0 0 0 0 1.0040 3.0782 0.3257 N 0 0 0 0 0 0 2.1740 -0.3380 0.6141 N 0 0 0 0 0 0 3.4305 -1.4832 0.3782 S 0 0 0 0 0 0 2.8495 -2.7526 0.8383 O 0 0 0 0 0 0 3.8665 -1.3100 -1.0150 O 0 0 0 0 0 0 4.7368 -0.9921 1.5048 C 0 0 0 0 0 0 5.9157 -0.4057 1.0043 C 0 0 0 0 0 0 6.9306 -0.0085 1.8973 C 0 0 0 0 0 0 6.7627 -0.2019 3.2841 C 0 0 0 0 0 0 5.5815 -0.7920 3.7801 C 0 0 0 0 0 0 4.5656 -1.1895 2.8880 C 0 0 0 0 0 0 7.7264 0.1763 4.1316 N 0 0 0 0 0 0 -7.3848 3.1360 -0.8565 H 0 0 0 0 0 0 -5.9539 2.4898 -2.7876 H 0 0 0 0 0 0 -3.7655 1.3853 -2.4016 H 0 0 0 0 0 0 -4.4336 1.5709 1.8622 H 0 0 0 0 0 0 -6.6203 2.6749 1.4666 H 0 0 0 0 0 0 -2.4123 0.0299 -0.8241 H 0 0 0 0 0 0 -2.6743 0.1200 0.9021 H 0 0 0 0 0 0 -1.6723 2.4377 0.9295 H 0 0 0 0 0 0 -1.4133 2.3412 -0.7993 H 0 0 0 0 0 0 -0.2181 0.1638 0.7078 H 0 0 0 0 0 0 5.5272 3.1292 0.9690 H 0 0 0 0 0 0 5.5951 5.6155 0.8353 H 0 0 0 0 0 0 3.4883 6.8916 0.4517 H 0 0 0 0 0 0 1.3303 5.6712 0.2112 H 0 0 0 0 0 0 1.2949 -0.6964 0.2909 H 0 0 0 0 0 0 6.0269 -0.2553 -0.0594 H 0 0 0 0 0 0 7.8299 0.4450 1.5069 H 0 0 0 0 0 0 5.4429 -0.9430 4.8406 H 0 0 0 0 0 0 3.6551 -1.6417 3.2518 H 0 0 0 0 0 0 7.6801 -0.0586 5.1128 H 0 0 0 0 0 0 8.6282 0.4813 3.7942 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00754363 > -13.0453 > 7.49863e-05 > 1 > ZINC00754363-91 $$$$ ZINC00754651 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.2608 3.4506 -2.0764 C 0 0 0 0 0 0 0.0836 3.4443 -1.1109 C 0 0 0 0 0 0 -0.4271 4.5102 -0.7794 O 0 0 0 0 0 0 -0.3067 2.2363 -0.6693 N 0 0 0 0 0 0 -1.3616 1.9116 0.2260 C 0 0 0 0 0 0 -2.4813 2.7519 0.4501 C 0 0 0 0 0 0 -3.4976 2.3592 1.3433 C 0 0 0 0 0 0 -3.4009 1.1228 2.0085 C 0 0 0 0 0 0 -2.3023 0.2736 1.7852 C 0 0 0 0 0 0 -1.2883 0.6661 0.8891 C 0 0 0 0 0 0 -4.6593 0.6477 3.1921 S 0 0 0 0 0 0 -5.8858 1.4288 2.9723 O 0 0 0 0 0 0 -4.6958 -0.8146 3.3287 O 0 0 0 0 0 0 -4.0484 1.2292 4.6762 N 0 0 0 0 0 0 -3.4267 2.4048 4.8117 C 0 0 0 0 0 0 -4.1774 3.5975 4.9552 C 0 0 0 0 0 0 -3.5680 4.7905 5.1144 N 0 0 0 0 0 0 -2.2134 4.8065 5.0998 C 0 0 0 0 0 0 -1.5268 6.0285 5.2473 C 0 0 0 0 0 0 -0.1199 6.0785 5.2275 C 0 0 0 0 0 0 0.6190 4.8937 5.0602 C 0 0 0 0 0 0 -0.0529 3.6649 4.9143 C 0 0 0 0 0 0 -1.4609 3.5998 4.9310 C 0 0 0 0 0 0 -2.0781 2.4018 4.7897 N 0 0 0 0 0 0 -5.5230 3.5603 4.8979 N 0 0 0 0 0 0 -6.5071 4.4671 5.0349 C 0 0 0 0 0 0 -6.4670 5.4569 6.0407 C 0 0 0 0 0 0 -7.5225 6.3804 6.1709 C 0 0 0 0 0 0 -8.6275 6.3159 5.3004 C 0 0 0 0 0 0 -8.6754 5.3250 4.3010 C 0 0 0 0 0 0 -7.6195 4.4018 4.1706 C 0 0 0 0 0 0 1.0359 2.8551 -2.9611 H 0 0 0 0 0 0 1.4788 4.4689 -2.4004 H 0 0 0 0 0 0 2.1531 3.0499 -1.5959 H 0 0 0 0 0 0 0.2620 1.4630 -0.9739 H 0 0 0 0 0 0 -2.5828 3.7020 -0.0540 H 0 0 0 0 0 0 -4.3448 3.0048 1.5252 H 0 0 0 0 0 0 -2.2419 -0.6675 2.3130 H 0 0 0 0 0 0 -0.4478 0.0062 0.7308 H 0 0 0 0 0 0 -4.8185 1.2078 5.3251 H 0 0 0 0 0 0 -2.0985 6.9362 5.3698 H 0 0 0 0 0 0 0.3902 7.0263 5.3369 H 0 0 0 0 0 0 1.7002 4.9270 5.0418 H 0 0 0 0 0 0 0.5115 2.7539 4.7855 H 0 0 0 0 0 0 -5.8316 2.7578 4.3538 H 0 0 0 0 0 0 -5.6258 5.5143 6.7158 H 0 0 0 0 0 0 -7.4819 7.1374 6.9399 H 0 0 0 0 0 0 -9.4372 7.0245 5.3999 H 0 0 0 0 0 0 -9.5221 5.2713 3.6327 H 0 0 0 0 0 0 -7.6717 3.6471 3.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC00754651 > -25.1176 > 0.000113471 > 1 > ZINC00754651-92 $$$$ ZINC00754681 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.1268 -2.4388 -0.2498 C 0 0 0 0 0 0 1.5876 -1.3555 0.6613 C 0 0 0 0 0 0 1.5959 -1.5411 2.0608 C 0 0 0 0 0 0 1.1020 -0.5305 2.9098 C 0 0 0 0 0 0 0.5999 0.6607 2.3536 C 0 0 0 0 0 0 0.5902 0.8551 0.9585 C 0 0 0 0 0 0 1.0857 -0.1561 0.1116 C 0 0 0 0 0 0 0.0200 1.9666 3.4346 S 0 0 0 0 0 0 -0.4353 1.4021 4.7121 O 0 0 0 0 0 0 -0.8077 2.9200 2.6798 O 0 0 0 0 0 0 1.4403 2.8418 3.8029 N 0 0 0 0 0 0 2.4233 3.0662 2.9249 C 0 0 0 0 0 0 2.3071 4.1024 1.9653 C 0 0 0 0 0 0 3.2953 4.3472 1.0800 N 0 0 0 0 0 0 4.3912 3.5527 1.1313 C 0 0 0 0 0 0 5.4492 3.7612 0.2236 C 0 0 0 0 0 0 6.5978 2.9471 0.2469 C 0 0 0 0 0 0 6.6975 1.9066 1.1878 C 0 0 0 0 0 0 5.6487 1.6867 2.1012 C 0 0 0 0 0 0 4.4938 2.4948 2.0909 C 0 0 0 0 0 0 3.5030 2.2604 2.9843 N 0 0 0 0 0 0 1.1824 4.8414 1.8982 N 0 0 0 0 0 0 0.7698 5.8890 1.1625 C 0 0 0 0 0 0 1.6307 6.9602 0.8470 C 0 0 0 0 0 0 1.1638 8.0514 0.0899 C 0 0 0 0 0 0 -0.1804 8.0926 -0.3526 C 0 0 0 0 0 0 -1.0365 7.0172 -0.0334 C 0 0 0 0 0 0 -0.5676 5.9267 0.7231 C 0 0 0 0 0 0 -0.7288 9.1476 -1.1337 N 0 0 0 0 0 0 -0.2484 10.3815 -1.3660 C 0 0 0 0 0 0 0.7948 10.8327 -0.9027 O 0 0 0 0 0 0 -1.1027 11.2640 -2.2659 C 0 0 0 0 0 0 1.6097 -2.4342 -1.2098 H 0 0 0 0 0 0 3.1903 -2.2823 -0.4316 H 0 0 0 0 0 0 1.9961 -3.4252 0.1963 H 0 0 0 0 0 0 1.9851 -2.4536 2.4896 H 0 0 0 0 0 0 1.1134 -0.6538 3.9833 H 0 0 0 0 0 0 0.2117 1.7796 0.5466 H 0 0 0 0 0 0 1.0824 -0.0050 -0.9586 H 0 0 0 0 0 0 1.1402 3.7262 4.1788 H 0 0 0 0 0 0 5.3673 4.5606 -0.4977 H 0 0 0 0 0 0 7.4006 3.1224 -0.4569 H 0 0 0 0 0 0 7.5778 1.2781 1.2110 H 0 0 0 0 0 0 5.7222 0.8899 2.8260 H 0 0 0 0 0 0 0.3970 4.3315 2.2972 H 0 0 0 0 0 0 2.6579 6.9530 1.1802 H 0 0 0 0 0 0 1.8626 8.8406 -0.1405 H 0 0 0 0 0 0 -2.0658 7.0180 -0.3593 H 0 0 0 0 0 0 -1.2453 5.1186 0.9595 H 0 0 0 0 0 0 -1.6270 8.9561 -1.5458 H 0 0 0 0 0 0 -2.0800 11.4380 -1.8161 H 0 0 0 0 0 0 -0.6212 12.2311 -2.4147 H 0 0 0 0 0 0 -1.2384 10.7997 -3.2425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00754681 > -28.4139 > 8.40202e-05 > 1 > ZINC00754681-93 $$$$ ZINC00762021 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.1996 4.5644 -0.2296 C 0 0 0 0 0 0 -0.4909 3.2389 -0.2148 C 0 0 0 0 0 0 -1.0138 1.9672 -0.1517 C 0 0 0 0 0 0 0.0824 1.0403 -0.1390 C 0 0 0 0 0 0 0.2175 -0.3683 -0.0695 C 0 0 0 0 0 0 1.4729 -1.0064 -0.1048 C 0 0 0 0 0 0 2.6422 -0.2166 -0.2147 C 0 0 0 0 0 0 2.5438 1.1848 -0.2824 C 0 0 0 0 0 0 1.2795 1.8050 -0.2401 C 0 0 0 0 0 0 0.9025 3.1442 -0.2834 N 0 0 0 0 0 0 1.8209 4.2696 -0.3916 C 0 0 0 0 0 0 1.7780 4.9081 -1.7415 C 0 0 0 0 0 0 1.7631 4.4144 -3.0168 C 0 0 0 0 0 0 1.7067 5.5412 -3.8829 C 0 0 0 0 0 0 1.6913 6.6394 -3.0707 C 0 0 0 0 0 0 1.7341 6.2697 -1.7616 O 0 0 0 0 0 0 1.4684 -2.3812 -0.0311 O 0 0 0 0 0 0 2.7145 -3.0674 -0.0473 C 0 0 0 0 0 0 2.5455 -4.5723 0.0677 C 0 0 0 0 0 0 1.4009 -5.1224 0.6837 C 0 0 0 0 0 0 1.2608 -6.5191 0.8031 C 0 0 0 0 0 0 2.2676 -7.3728 0.3123 C 0 0 0 0 0 0 3.4154 -6.8288 -0.2960 C 0 0 0 0 0 0 3.5550 -5.4318 -0.4153 C 0 0 0 0 0 0 -2.4335 1.5243 -0.0767 C 0 0 0 0 0 0 -2.7967 0.5325 0.5514 O 0 0 0 0 0 0 -3.2760 2.2591 -0.8027 N 0 0 0 0 0 0 -4.7087 2.0490 -0.9030 C 0 0 0 0 0 0 -5.2142 2.7265 -2.1833 C 0 0 1 0 0 0 -4.7976 2.2272 -3.0605 H 0 0 0 0 0 0 -6.7448 2.7715 -2.2999 C 0 0 0 0 0 0 -7.0774 3.6327 -3.3797 O 0 0 0 0 0 0 -4.7953 4.0738 -2.1996 O 0 0 0 0 0 0 -1.3157 4.9291 -1.2508 H 0 0 0 0 0 0 -2.1904 4.4973 0.2191 H 0 0 0 0 0 0 -0.6569 5.3214 0.3349 H 0 0 0 0 0 0 -0.6729 -0.9739 0.0149 H 0 0 0 0 0 0 3.6250 -0.6616 -0.2483 H 0 0 0 0 0 0 3.4416 1.7754 -0.3676 H 0 0 0 0 0 0 1.5828 4.9958 0.3853 H 0 0 0 0 0 0 2.8355 3.9364 -0.1792 H 0 0 0 0 0 0 1.7837 3.3682 -3.2870 H 0 0 0 0 0 0 1.6785 5.5478 -4.9629 H 0 0 0 0 0 0 1.6523 7.7047 -3.2483 H 0 0 0 0 0 0 3.2433 -2.8457 -0.9757 H 0 0 0 0 0 0 3.3362 -2.7361 0.7858 H 0 0 0 0 0 0 0.6265 -4.4714 1.0643 H 0 0 0 0 0 0 0.3802 -6.9334 1.2722 H 0 0 0 0 0 0 2.1597 -8.4439 0.4041 H 0 0 0 0 0 0 4.1893 -7.4830 -0.6704 H 0 0 0 0 0 0 4.4390 -5.0206 -0.8803 H 0 0 0 0 0 0 -2.9225 3.0584 -1.3103 H 0 0 0 0 0 0 -4.9448 0.9832 -0.9189 H 0 0 0 0 0 0 -5.1863 2.4748 -0.0195 H 0 0 0 0 0 0 -7.1484 1.7721 -2.4713 H 0 0 0 0 0 0 -7.1954 3.1545 -1.3823 H 0 0 0 0 0 0 -8.0186 3.6378 -3.4873 H 0 0 0 0 0 0 -5.4052 4.4788 -2.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00762021 > 29_S_33_31_28_30 > -3.07344 > 0.000125644 > 1 > 29_S_33_31_28_30 > 29_S_33_31_28_30 > ZINC00762021-94 $$$$ ZINC00762870 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.3997 -7.1519 -0.1515 C 0 0 0 0 0 0 -3.5781 -5.9022 -0.0184 C 0 0 0 0 0 0 -3.9813 -4.5896 0.0770 C 0 0 0 0 0 0 -2.8046 -3.7703 0.1381 C 0 0 0 0 0 0 -2.5417 -2.3805 0.2162 C 0 0 0 0 0 0 -1.2321 -1.8676 0.2982 C 0 0 0 0 0 0 -0.1400 -2.7681 0.3074 C 0 0 0 0 0 0 -0.3676 -4.1535 0.2241 C 0 0 0 0 0 0 -1.6831 -4.6468 0.1329 C 0 0 0 0 0 0 -2.1815 -5.9415 0.0253 N 0 0 0 0 0 0 -1.3601 -7.1429 -0.0181 C 0 0 0 0 0 0 -1.2205 -7.7763 1.3261 C 0 0 0 0 0 0 -1.6923 -8.9353 1.8778 C 0 0 0 0 0 0 -1.2106 -8.9670 3.2160 C 0 0 0 0 0 0 -0.4797 -7.8248 3.3806 C 0 0 0 0 0 0 -0.4747 -7.0894 2.2363 O 0 0 0 0 0 0 -1.1079 -0.4987 0.3691 O 0 0 0 0 0 0 0.2049 0.0578 0.4556 C 0 0 0 0 0 0 0.1009 1.5837 0.5055 C 0 0 0 0 0 0 1.0970 2.2872 0.6244 O 0 0 0 0 0 0 -1.1133 2.1123 0.4130 N 0 0 0 0 0 0 -5.3505 -4.0091 0.0919 C 0 0 0 0 0 0 -5.6415 -2.9660 -0.4880 O 0 0 0 0 0 0 -6.2210 -4.6803 0.8535 N 0 0 0 0 0 0 -7.6139 -4.2989 1.0559 C 0 0 0 0 0 0 -7.7506 -3.1539 2.0738 C 0 0 0 0 0 0 -9.2003 -2.7749 2.3073 C 0 0 0 0 0 0 -9.8427 -1.8740 1.4316 C 0 0 0 0 0 0 -11.1909 -1.5236 1.6422 C 0 0 0 0 0 0 -11.9007 -2.0716 2.7270 C 0 0 0 0 0 0 -11.2627 -2.9706 3.6022 C 0 0 0 0 0 0 -9.9145 -3.3232 3.3940 C 0 0 0 0 0 0 -13.1961 -1.7354 2.9283 F 0 0 0 0 0 0 -4.3573 -7.7435 0.7634 H 0 0 0 0 0 0 -5.4452 -6.9327 -0.3641 H 0 0 0 0 0 0 -4.0433 -7.7727 -0.9731 H 0 0 0 0 0 0 -3.3755 -1.6945 0.2109 H 0 0 0 0 0 0 0.8808 -2.4230 0.3769 H 0 0 0 0 0 0 0.4683 -4.8351 0.2389 H 0 0 0 0 0 0 -1.7851 -7.8492 -0.7298 H 0 0 0 0 0 0 -0.3754 -6.8894 -0.4103 H 0 0 0 0 0 0 -2.3088 -9.6691 1.3796 H 0 0 0 0 0 0 -1.3764 -9.7282 3.9647 H 0 0 0 0 0 0 0.0769 -7.3995 4.2037 H 0 0 0 0 0 0 0.8031 -0.2212 -0.4131 H 0 0 0 0 0 0 0.7140 -0.2883 1.3563 H 0 0 0 0 0 0 -1.8861 1.4685 0.3180 H 0 0 0 0 0 0 -1.2279 3.1108 0.4396 H 0 0 0 0 0 0 -5.8736 -5.4971 1.3304 H 0 0 0 0 0 0 -8.0591 -4.0102 0.1014 H 0 0 0 0 0 0 -8.1649 -5.1732 1.4031 H 0 0 0 0 0 0 -7.2936 -3.4345 3.0236 H 0 0 0 0 0 0 -7.2117 -2.2711 1.7255 H 0 0 0 0 0 0 -9.3044 -1.4494 0.5956 H 0 0 0 0 0 0 -11.6848 -0.8342 0.9737 H 0 0 0 0 0 0 -11.8128 -3.3869 4.4330 H 0 0 0 0 0 0 -9.4347 -4.0139 4.0722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00762870 > -22.8259 > 8.25712e-05 > 1 > ZINC00762870-95 $$$$ ZINC00764212 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.5629 0.7089 -3.1908 C 0 0 0 0 0 0 -1.9213 1.8916 -3.8601 C 0 0 0 0 0 0 -0.8061 2.6096 -3.4925 C 0 0 0 0 0 0 -0.5855 3.6199 -4.4879 C 0 0 0 0 0 0 0.3773 4.6371 -4.7011 C 0 0 0 0 0 0 0.3080 5.5197 -5.7968 C 0 0 0 0 0 0 -0.7602 5.3916 -6.7163 C 0 0 0 0 0 0 -1.7308 4.3899 -6.5354 C 0 0 0 0 0 0 -1.6408 3.5115 -5.4378 C 0 0 0 0 0 0 -2.4432 2.4492 -5.0312 N 0 0 0 0 0 0 -3.6442 1.9956 -5.7188 C 0 0 0 0 0 0 -4.8861 2.3412 -4.9646 C 0 0 0 0 0 0 -5.4108 3.5176 -4.5055 C 0 0 0 0 0 0 -6.6241 3.1836 -3.8424 C 0 0 0 0 0 0 -6.7483 1.8272 -3.9451 C 0 0 0 0 0 0 -5.6949 1.2984 -4.6254 O 0 0 0 0 0 0 1.3046 6.4638 -5.8937 O 0 0 0 0 0 0 1.2691 7.3754 -6.9928 C 0 0 0 0 0 0 2.4745 8.3141 -6.9055 C 0 0 0 0 0 0 2.6392 9.2171 -7.7170 O 0 0 0 0 0 0 3.3339 8.1075 -5.9150 N 0 0 0 0 0 0 0.0948 2.4371 -2.3199 C 0 0 0 0 0 0 1.3046 2.6460 -2.3660 O 0 0 0 0 0 0 -0.5353 2.1033 -1.1921 N 0 0 0 0 0 0 0.1222 1.9043 0.0873 C 0 0 0 0 0 0 -0.8840 1.5938 1.1804 C 0 0 0 0 0 0 -1.9957 2.4394 1.3853 C 0 0 0 0 0 0 -2.9348 2.1464 2.3930 C 0 0 0 0 0 0 -2.7668 1.0070 3.2037 C 0 0 0 0 0 0 -1.6575 0.1621 3.0046 C 0 0 0 0 0 0 -0.7181 0.4557 1.9969 C 0 0 0 0 0 0 -3.6595 0.7278 4.1618 N 0 0 0 0 0 0 -3.4172 1.0206 -2.5890 H 0 0 0 0 0 0 -2.9174 -0.0216 -3.9172 H 0 0 0 0 0 0 -1.8634 0.1823 -2.5422 H 0 0 0 0 0 0 1.1922 4.7343 -3.9993 H 0 0 0 0 0 0 -0.8567 6.0471 -7.5690 H 0 0 0 0 0 0 -2.5393 4.3026 -7.2435 H 0 0 0 0 0 0 -3.6871 2.4373 -6.7132 H 0 0 0 0 0 0 -3.5762 0.9197 -5.8786 H 0 0 0 0 0 0 -4.9690 4.4958 -4.6299 H 0 0 0 0 0 0 -7.3178 3.8507 -3.3513 H 0 0 0 0 0 0 -7.4859 1.1127 -3.6082 H 0 0 0 0 0 0 1.3135 6.8406 -7.9427 H 0 0 0 0 0 0 0.3570 7.9737 -6.9707 H 0 0 0 0 0 0 3.1307 7.3444 -5.2847 H 0 0 0 0 0 0 4.1410 8.6995 -5.8210 H 0 0 0 0 0 0 -1.5343 1.9812 -1.2284 H 0 0 0 0 0 0 0.8514 1.0972 -0.0029 H 0 0 0 0 0 0 0.6765 2.8041 0.3605 H 0 0 0 0 0 0 -2.1306 3.3201 0.7741 H 0 0 0 0 0 0 -3.7802 2.8035 2.5357 H 0 0 0 0 0 0 -1.5175 -0.7157 3.6183 H 0 0 0 0 0 0 0.1273 -0.2014 1.8538 H 0 0 0 0 0 0 -3.4812 -0.0008 4.8375 H 0 0 0 0 0 0 -4.3761 1.3939 4.4109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00764212 > -33.8336 > 0.000116081 > 1 > ZINC00764212-96 $$$$ ZINC00771138 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.0858 -6.0578 -5.4910 C 0 0 0 0 0 0 0.4543 -6.6591 -4.1187 C 0 0 0 0 0 0 0.1097 -5.7317 -2.9374 C 0 0 0 0 0 0 0.9316 -4.4246 -2.9374 C 0 0 2 0 0 0 0.4504 -3.6977 -3.5947 H 0 0 0 0 0 0 2.3309 -4.6308 -3.4877 C 0 0 0 0 0 0 3.2519 -3.5602 -3.4923 C 0 0 0 0 0 0 4.5787 -3.7495 -3.9324 C 0 0 0 0 0 0 4.9777 -5.0295 -4.3808 C 0 0 0 0 0 0 4.0495 -6.0881 -4.4203 C 0 0 0 0 0 0 2.7227 -5.8925 -3.9930 C 0 0 0 0 0 0 1.8485 -6.9511 -4.0706 O 0 0 0 0 0 0 5.5485 -2.6037 -3.8540 C 0 0 0 0 0 0 5.3517 -1.6845 -3.0607 O 0 0 0 0 0 0 6.5615 -2.6291 -4.7214 N 0 0 0 0 0 0 7.6336 -1.6506 -4.8114 C 0 0 0 0 0 0 8.9373 -2.3023 -5.2586 C 0 0 0 0 0 0 10.0816 -2.1452 -4.4463 C 0 0 0 0 0 0 11.3000 -2.7571 -4.7956 C 0 0 0 0 0 0 11.3830 -3.5377 -5.9623 C 0 0 0 0 0 0 10.2515 -3.6988 -6.7827 C 0 0 0 0 0 0 9.0316 -3.0785 -6.4448 C 0 0 0 0 0 0 7.9818 -3.2426 -7.2671 N 0 0 0 0 0 0 -0.1918 -3.2437 -1.0409 C 0 0 0 0 0 0 0.0257 -2.6661 0.3684 C 0 0 0 0 0 0 -1.2497 -2.0784 0.9403 C 0 0 0 0 0 0 -1.3933 -0.6832 1.1014 C 0 0 0 0 0 0 -2.5840 -0.1557 1.6391 C 0 0 0 0 0 0 -3.6318 -1.0177 2.0177 C 0 0 0 0 0 0 -3.4904 -2.4100 1.8589 C 0 0 0 0 0 0 -2.3019 -2.9379 1.3220 C 0 0 0 0 0 0 -2.1655 -4.2750 1.1545 F 0 0 0 0 0 0 -0.2501 -8.0144 -3.9518 C 0 0 0 0 0 0 0.3492 -6.7453 -6.2963 H 0 0 0 0 0 0 -0.9852 -5.8668 -5.5678 H 0 0 0 0 0 0 0.6038 -5.1216 -5.6972 H 0 0 0 0 0 0 0.3258 -6.2908 -2.0251 H 0 0 0 0 0 0 -0.9602 -5.5184 -2.9154 H 0 0 0 0 0 0 2.9635 -2.5757 -3.1513 H 0 0 0 0 0 0 5.9943 -5.2150 -4.7002 H 0 0 0 0 0 0 4.3573 -7.0586 -4.7850 H 0 0 0 0 0 0 6.6416 -3.4016 -5.3702 H 0 0 0 0 0 0 7.3571 -0.8797 -5.5311 H 0 0 0 0 0 0 7.7760 -1.1473 -3.8531 H 0 0 0 0 0 0 10.0315 -1.5582 -3.5407 H 0 0 0 0 0 0 12.1699 -2.6322 -4.1661 H 0 0 0 0 0 0 12.3162 -4.0117 -6.2305 H 0 0 0 0 0 0 10.3386 -4.2997 -7.6766 H 0 0 0 0 0 0 7.3878 -2.4341 -7.3856 H 0 0 0 0 0 0 8.1947 -3.6804 -8.1540 H 0 0 0 0 0 0 -0.9878 -3.9892 -1.0199 H 0 0 0 0 0 0 -0.5211 -2.4501 -1.7143 H 0 0 0 0 0 0 0.8015 -1.8987 0.3569 H 0 0 0 0 0 0 0.3692 -3.4431 1.0539 H 0 0 0 0 0 0 -0.5978 -0.0057 0.8246 H 0 0 0 0 0 0 -2.6947 0.9127 1.7678 H 0 0 0 0 0 0 -4.5434 -0.6113 2.4335 H 0 0 0 0 0 0 -4.2925 -3.0730 2.1502 H 0 0 0 0 0 0 0.0268 -8.4992 -3.0149 H 0 0 0 0 0 0 -1.3356 -7.9097 -3.9639 H 0 0 0 0 0 0 0.0209 -8.6995 -4.7567 H 0 0 0 0 0 0 1.0407 -3.8662 -1.5703 N 0 3 0 0 0 0 1.7717 -3.1689 -1.5952 H 0 0 0 0 0 0 1.3477 -4.6074 -0.9555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 62 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC00771138 > 4_R_62_6_3_5 > 0.993462 > 5.24495e-05 > 1 > 4_R_62_6_3_5 > 4_R_62_6_3_5 > ZINC00771138-97 $$$$ ZINC00773814 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2740 2.2796 0.9529 C 0 0 0 0 0 0 -1.1429 0.8808 1.0305 C 0 0 0 0 0 0 0.1146 0.2788 0.8286 C 0 0 0 0 0 0 1.2573 1.0618 0.5476 C 0 0 0 0 0 0 1.1102 2.4653 0.4748 C 0 0 0 0 0 0 -0.1452 3.0722 0.6746 C 0 0 0 0 0 0 2.5711 0.4265 0.3392 C 0 0 0 0 0 0 2.6924 -0.7359 -0.4522 C 0 0 0 0 0 0 3.9417 -1.3594 -0.6330 C 0 0 0 0 0 0 5.0996 -0.8420 -0.0152 C 0 0 0 0 0 0 4.9886 0.3357 0.7510 C 0 0 0 0 0 0 3.7383 0.9605 0.9281 C 0 0 0 0 0 0 6.3905 -1.5091 -0.1574 C 0 0 0 0 0 0 6.7916 -2.8148 -0.0868 C 0 0 0 0 0 0 8.1882 -2.8128 -0.3724 C 0 0 0 0 0 0 8.5983 -1.5626 -0.5625 N 0 0 0 0 0 0 7.4755 -0.7343 -0.4174 O 0 0 0 0 0 0 9.1702 -3.9054 -0.4552 C 0 0 0 0 0 0 9.1321 -4.9927 0.4469 C 0 0 0 0 0 0 10.0786 -6.0331 0.3568 C 0 0 0 0 0 0 11.0764 -5.9942 -0.6342 C 0 0 0 0 0 0 11.1285 -4.9141 -1.5341 C 0 0 0 0 0 0 10.1803 -3.8752 -1.4436 C 0 0 0 0 0 0 11.9859 -6.9925 -0.7197 F 0 0 0 0 0 0 5.9261 -4.0087 0.1630 C 0 0 0 0 0 0 6.1056 -5.0631 -0.4395 O 0 0 0 0 0 0 4.9817 -3.8589 1.0955 N 0 0 0 0 0 0 3.9623 -4.8338 1.4452 C 0 0 0 0 0 0 2.6309 -4.0873 1.6060 C 0 0 1 0 0 0 2.3299 -3.6509 0.6515 H 0 0 0 0 0 0 1.4848 -4.9490 2.1529 C 0 0 0 0 0 0 0.3928 -4.0863 2.4368 O 0 0 0 0 0 0 2.7995 -3.0443 2.5405 O 0 0 0 0 0 0 -2.2376 2.7435 1.1072 H 0 0 0 0 0 0 -2.0056 0.2679 1.2476 H 0 0 0 0 0 0 0.2025 -0.7957 0.9019 H 0 0 0 0 0 0 1.9668 3.0855 0.2542 H 0 0 0 0 0 0 -0.2411 4.1465 0.6125 H 0 0 0 0 0 0 1.8183 -1.1552 -0.9286 H 0 0 0 0 0 0 4.0073 -2.2484 -1.2433 H 0 0 0 0 0 0 5.8670 0.7534 1.2225 H 0 0 0 0 0 0 3.6745 1.8487 1.5398 H 0 0 0 0 0 0 8.3733 -5.0338 1.2136 H 0 0 0 0 0 0 10.0415 -6.8635 1.0461 H 0 0 0 0 0 0 11.8966 -4.8852 -2.2924 H 0 0 0 0 0 0 10.2258 -3.0476 -2.1370 H 0 0 0 0 0 0 4.8663 -2.9683 1.5633 H 0 0 0 0 0 0 3.8688 -5.6115 0.6846 H 0 0 0 0 0 0 4.2507 -5.3238 2.3758 H 0 0 0 0 0 0 1.1899 -5.7073 1.4256 H 0 0 0 0 0 0 1.7860 -5.4672 3.0653 H 0 0 0 0 0 0 -0.3261 -4.6045 2.7717 H 0 0 0 0 0 0 1.9059 -2.8262 2.7937 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC00773814 > 29_S_33_31_28_30 > -1.90671 > 0.000120671 > 1 > 29_S_33_31_28_30 > 29_S_33_31_28_30 > ZINC00773814-98 $$$$ ZINC00774863 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.3753 3.8637 -0.8846 C 0 0 0 0 0 0 -1.5096 2.4773 -0.6859 C 0 0 0 0 0 0 -0.3627 1.6668 -0.5761 C 0 0 0 0 0 0 0.9331 2.2250 -0.6615 C 0 0 0 0 0 0 1.0510 3.6194 -0.8610 C 0 0 0 0 0 0 -0.0924 4.4347 -0.9724 C 0 0 0 0 0 0 2.1322 1.3730 -0.5454 C 0 0 0 0 0 0 2.1896 0.1117 -1.1779 C 0 0 0 0 0 0 3.3332 -0.7033 -1.0673 C 0 0 0 0 0 0 4.4469 -0.2820 -0.3120 C 0 0 0 0 0 0 4.3988 0.9822 0.3103 C 0 0 0 0 0 0 3.2555 1.7975 0.1978 C 0 0 0 0 0 0 5.6479 -1.1033 -0.1875 C 0 0 0 0 0 0 5.8999 -2.3995 0.1709 C 0 0 0 0 0 0 7.3127 -2.5556 0.0937 C 0 0 0 0 0 0 7.8798 -1.4166 -0.2767 N 0 0 0 0 0 0 6.8380 -0.4911 -0.4397 O 0 0 0 0 0 0 8.1506 -3.7312 0.3285 C 0 0 0 0 0 0 8.5555 -4.5141 -0.7732 C 0 0 0 0 0 0 9.3543 -5.6584 -0.5809 C 0 0 0 0 0 0 9.7536 -6.0248 0.7185 C 0 0 0 0 0 0 9.3575 -5.2440 1.8217 C 0 0 0 0 0 0 8.5612 -4.0973 1.6320 C 0 0 0 0 0 0 8.0915 -3.1652 3.0110 Cl 0 0 0 0 0 0 4.9014 -3.4543 0.5299 C 0 0 0 0 0 0 3.8496 -3.5802 -0.0909 O 0 0 0 0 0 0 5.2100 -4.2290 1.5726 N 0 0 0 0 0 0 4.3956 -5.3366 2.0420 C 0 0 0 0 0 0 4.8937 -5.7725 3.4255 C 0 0 1 0 0 0 4.7871 -4.9550 4.1416 H 0 0 0 0 0 0 4.1918 -7.0254 3.9701 C 0 0 0 0 0 0 4.9079 -7.4681 5.1144 O 0 0 0 0 0 0 6.2566 -6.1200 3.3415 O 0 0 0 0 0 0 -2.2536 4.4872 -0.9697 H 0 0 0 0 0 0 -2.4922 2.0340 -0.6157 H 0 0 0 0 0 0 -0.4819 0.6053 -0.4150 H 0 0 0 0 0 0 2.0289 4.0713 -0.9403 H 0 0 0 0 0 0 0.0165 5.4982 -1.1279 H 0 0 0 0 0 0 1.3536 -0.2358 -1.7671 H 0 0 0 0 0 0 3.3541 -1.6559 -1.5758 H 0 0 0 0 0 0 5.2475 1.3277 0.8832 H 0 0 0 0 0 0 3.2414 2.7555 0.6966 H 0 0 0 0 0 0 8.2488 -4.2299 -1.7697 H 0 0 0 0 0 0 9.6594 -6.2541 -1.4297 H 0 0 0 0 0 0 10.3630 -6.9040 0.8708 H 0 0 0 0 0 0 9.6585 -5.5260 2.8200 H 0 0 0 0 0 0 6.0811 -4.1017 2.0712 H 0 0 0 0 0 0 3.3467 -5.0385 2.0954 H 0 0 0 0 0 0 4.4641 -6.1567 1.3256 H 0 0 0 0 0 0 3.1557 -6.8040 4.2317 H 0 0 0 0 0 0 4.1787 -7.8215 3.2232 H 0 0 0 0 0 0 4.4594 -8.2155 5.4853 H 0 0 0 0 0 0 6.3839 -6.6679 4.1131 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC00774863 > 29_S_33_31_28_30 > 7.60765 > 6.61921e-05 > 1 > 29_S_33_31_28_30 > 29_S_33_31_28_30 > ZINC00774863-99 $$$$ ZINC00774886 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.2180 5.1934 -4.6783 C 0 0 0 0 0 0 -2.7006 5.1853 -3.3573 C 0 0 0 0 0 0 -2.4721 4.0705 -2.5282 C 0 0 0 0 0 0 -1.7591 2.9452 -3.0100 C 0 0 0 0 0 0 -1.2715 2.9660 -4.3445 C 0 0 0 0 0 0 -1.5039 4.0855 -5.1702 C 0 0 0 0 0 0 -0.5467 1.8700 -4.8528 C 0 0 0 0 0 0 -0.2998 0.7504 -4.0401 C 0 0 0 0 0 0 -0.7799 0.7251 -2.7186 C 0 0 0 0 0 0 -1.5114 1.8111 -2.1904 C 0 0 0 0 0 0 -1.9682 1.7318 -0.8057 C 0 0 0 0 0 0 -1.3192 1.5849 0.3868 C 0 0 0 0 0 0 -2.3335 1.5440 1.3832 C 0 0 0 0 0 0 -3.5284 1.6566 0.8130 N 0 0 0 0 0 0 -3.3067 1.7815 -0.5676 O 0 0 0 0 0 0 -2.2405 1.3885 2.8375 C 0 0 0 0 0 0 -2.8214 0.2494 3.4364 C 0 0 0 0 0 0 -2.7458 0.0523 4.8290 C 0 0 0 0 0 0 -2.0884 0.9995 5.6359 C 0 0 0 0 0 0 -1.5141 2.1431 5.0484 C 0 0 0 0 0 0 -1.5888 2.3444 3.6553 C 0 0 0 0 0 0 -0.8960 3.7846 2.9921 Cl 0 0 0 0 0 0 0.1504 1.4329 0.6149 C 0 0 0 0 0 0 0.5761 0.7418 1.5372 O 0 0 0 0 0 0 0.9511 2.1306 -0.1944 N 0 0 0 0 0 0 2.4005 2.1633 -0.1133 C 0 0 0 0 0 0 2.8902 3.4929 -0.7007 C 0 0 1 0 0 0 2.5400 4.3257 -0.0872 H 0 0 0 0 0 0 4.4150 3.5794 -0.8594 C 0 0 0 0 0 0 4.7121 4.7392 -1.6235 O 0 0 0 0 0 0 2.3655 3.6458 -2.0004 O 0 0 0 0 0 0 -2.3936 6.0495 -5.3134 H 0 0 0 0 0 0 -3.2481 6.0355 -2.9768 H 0 0 0 0 0 0 -2.8568 4.0997 -1.5192 H 0 0 0 0 0 0 -1.1332 4.1010 -6.1847 H 0 0 0 0 0 0 -0.1730 1.8854 -5.8663 H 0 0 0 0 0 0 0.2595 -0.0878 -4.4296 H 0 0 0 0 0 0 -0.5840 -0.1386 -2.0993 H 0 0 0 0 0 0 -3.3252 -0.4772 2.8152 H 0 0 0 0 0 0 -3.1912 -0.8254 5.2756 H 0 0 0 0 0 0 -2.0275 0.8519 6.7046 H 0 0 0 0 0 0 -1.0159 2.8743 5.6677 H 0 0 0 0 0 0 0.5670 2.6926 -0.9439 H 0 0 0 0 0 0 2.7385 2.0614 0.9198 H 0 0 0 0 0 0 2.8011 1.3168 -0.6725 H 0 0 0 0 0 0 4.9018 3.6319 0.1159 H 0 0 0 0 0 0 4.8046 2.6990 -1.3741 H 0 0 0 0 0 0 5.6524 4.8229 -1.6993 H 0 0 0 0 0 0 2.9400 4.2987 -2.3932 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00774886 > 27_S_31_29_26_28 > 7.65477 > 0.000122315 > 1 > 27_S_31_29_26_28 > 27_S_31_29_26_28 > ZINC00774886-100 $$$$ ZINC00778467 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.4694 9.0163 3.9186 C 0 0 0 0 0 0 -8.4300 7.9434 3.6244 C 0 0 0 0 0 0 -7.3458 8.2734 3.1521 O 0 0 0 0 0 0 -8.7882 6.6839 3.9282 N 0 0 0 0 0 0 -8.0560 5.4747 3.7730 C 0 0 0 0 0 0 -8.5115 4.3478 4.4881 C 0 0 0 0 0 0 -7.8518 3.1092 4.3764 C 0 0 0 0 0 0 -6.7255 2.9724 3.5311 C 0 0 0 0 0 0 -6.2715 4.0983 2.8141 C 0 0 0 0 0 0 -6.9312 5.3368 2.9259 C 0 0 0 0 0 0 -5.9933 1.7648 3.3714 N 0 0 0 0 0 0 -6.3074 0.5049 3.7216 C 0 0 0 0 0 0 -7.3571 0.1740 4.2663 O 0 0 0 0 0 0 -5.2722 -0.5735 3.3985 C 0 0 0 0 0 0 -3.7923 0.0219 2.5045 S 0 0 0 0 0 0 -2.8923 -1.4939 2.4049 C 0 0 0 0 0 0 -3.3474 -2.6697 2.8366 N 0 0 0 0 0 0 -2.3456 -3.5730 2.5747 N 0 0 0 0 0 0 -1.3569 -2.8744 2.0110 C 0 0 0 0 0 0 -1.6581 -1.5646 1.8686 N 0 0 0 0 0 0 -0.8567 -0.5018 1.2850 C 0 0 0 0 0 0 0.0176 0.1669 2.2940 C 0 0 0 0 0 0 -0.2153 0.7594 3.5046 C 0 0 0 0 0 0 1.0487 1.2001 3.9852 C 0 0 0 0 0 0 1.9596 0.8446 3.0317 C 0 0 0 0 0 0 1.3459 0.2115 1.9954 O 0 0 0 0 0 0 -0.1094 -3.5035 1.6004 C 0 0 0 0 0 0 1.1276 -3.1012 2.1393 C 0 0 0 0 0 0 2.3004 -3.7407 1.6988 C 0 0 0 0 0 0 2.1890 -4.7643 0.7420 C 0 0 0 0 0 0 1.0098 -5.1625 0.2277 N 0 0 0 0 0 0 -0.1135 -4.5517 0.6604 C 0 0 0 0 0 0 -9.6905 9.0537 4.9852 H 0 0 0 0 0 0 -9.0988 9.9959 3.6148 H 0 0 0 0 0 0 -10.3912 8.8186 3.3716 H 0 0 0 0 0 0 -9.6896 6.5891 4.3668 H 0 0 0 0 0 0 -9.3694 4.4199 5.1401 H 0 0 0 0 0 0 -8.2282 2.2807 4.9567 H 0 0 0 0 0 0 -5.4137 4.0253 2.1619 H 0 0 0 0 0 0 -6.5573 6.1658 2.3444 H 0 0 0 0 0 0 -5.1103 1.8393 2.8875 H 0 0 0 0 0 0 -5.7612 -1.3489 2.8075 H 0 0 0 0 0 0 -4.9638 -1.0357 4.3370 H 0 0 0 0 0 0 -1.5143 0.2304 0.8168 H 0 0 0 0 0 0 -0.2534 -0.9220 0.4795 H 0 0 0 0 0 0 -1.1766 0.8631 3.9874 H 0 0 0 0 0 0 1.2649 1.7143 4.9109 H 0 0 0 0 0 0 3.0301 0.9604 2.9353 H 0 0 0 0 0 0 1.1793 -2.3183 2.8814 H 0 0 0 0 0 0 3.2668 -3.4568 2.0885 H 0 0 0 0 0 0 3.0690 -5.2761 0.3810 H 0 0 0 0 0 0 -1.0405 -4.8989 0.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 M END > ZINC00778467 > -46.0377 > 8.22911e-05 > 1 > ZINC00778467-101 $$$$ ZINC00779665 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.0063 -2.4516 -1.4870 C 0 0 0 0 0 0 6.1746 -1.7462 -1.1366 C 0 0 0 0 0 0 7.3397 -2.4413 -0.7386 C 0 0 0 0 0 0 7.3260 -3.8515 -0.7260 C 0 0 0 0 0 0 6.1573 -4.5568 -1.0750 C 0 0 0 0 0 0 4.9831 -3.8611 -1.4440 C 0 0 0 0 0 0 3.7465 -4.5721 -1.8230 C 0 0 0 0 0 0 3.1974 -5.5403 -1.1721 N 0 0 0 0 0 0 3.6915 -5.9094 0.0378 N 0 0 0 0 0 0 3.2398 -6.9389 0.7684 C 0 0 0 0 0 0 2.3707 -7.7231 0.3911 O 0 0 0 0 0 0 3.9502 -7.1405 2.0771 C 0 0 0 0 0 0 4.1373 -8.4476 2.5786 C 0 0 0 0 0 0 4.7953 -8.6573 3.8068 C 0 0 0 0 0 0 5.2636 -7.5562 4.5495 C 0 0 0 0 0 0 5.0661 -6.2492 4.0679 C 0 0 0 0 0 0 4.4071 -6.0393 2.8406 C 0 0 0 0 0 0 5.9035 -7.7432 5.7379 O 0 0 0 0 0 0 8.5809 -1.7306 -0.3743 C 0 0 0 0 0 0 8.6733 -0.7276 0.4308 N 0 0 0 0 0 0 7.5820 -0.3131 1.1247 N 0 0 0 0 0 0 7.5498 0.7532 1.9369 C 0 0 0 0 0 0 8.4893 1.5320 2.0896 O 0 0 0 0 0 0 6.2222 1.0018 2.5955 C 0 0 0 0 0 0 5.3963 -0.0714 3.0084 C 0 0 0 0 0 0 4.1574 0.1825 3.6292 C 0 0 0 0 0 0 3.7380 1.5064 3.8545 C 0 0 0 0 0 0 4.5615 2.5805 3.4650 C 0 0 0 0 0 0 5.8000 2.3267 2.8430 C 0 0 0 0 0 0 2.5368 1.7361 4.4552 O 0 0 0 0 0 0 4.1250 -1.9023 -1.7893 H 0 0 0 0 0 0 6.1770 -0.6659 -1.1921 H 0 0 0 0 0 0 8.2146 -4.4013 -0.4469 H 0 0 0 0 0 0 6.1723 -5.6384 -1.0749 H 0 0 0 0 0 0 3.2500 -4.2370 -2.7345 H 0 0 0 0 0 0 4.4497 -5.3526 0.3977 H 0 0 0 0 0 0 3.7726 -9.2952 2.0145 H 0 0 0 0 0 0 4.9306 -9.6664 4.1673 H 0 0 0 0 0 0 5.4134 -5.4066 4.6486 H 0 0 0 0 0 0 4.2448 -5.0260 2.5043 H 0 0 0 0 0 0 5.9514 -8.6478 6.0056 H 0 0 0 0 0 0 9.5043 -2.0981 -0.8237 H 0 0 0 0 0 0 6.7465 -0.8641 1.0111 H 0 0 0 0 0 0 5.7078 -1.0960 2.8694 H 0 0 0 0 0 0 3.5293 -0.6387 3.9435 H 0 0 0 0 0 0 4.2583 3.6024 3.6394 H 0 0 0 0 0 0 6.4330 3.1539 2.5518 H 0 0 0 0 0 0 2.3569 2.6507 4.6081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00779665 > 39.6698 > 9.61233e-05 > 1 > ZINC00779665-102 $$$$ ZINC00779667 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.8622 2.0376 0.3297 C 0 0 0 0 0 0 0.3225 1.4048 0.7572 C 0 0 0 0 0 0 1.1192 1.9832 1.7686 C 0 0 0 0 0 0 0.7075 3.2043 2.3509 C 0 0 0 0 0 0 -0.4765 3.8365 1.9234 C 0 0 0 0 0 0 -1.2639 3.2640 0.8987 C 0 0 0 0 0 0 -2.5115 3.8981 0.4304 C 0 0 0 0 0 0 -2.6620 5.1389 0.1134 N 0 0 0 0 0 0 -1.5872 5.9691 0.0935 N 0 0 0 0 0 0 -1.6378 7.2785 -0.1910 C 0 0 0 0 0 0 -2.6799 7.8969 -0.4031 O 0 0 0 0 0 0 -0.3135 7.9876 -0.1459 C 0 0 0 0 0 0 0.8793 7.3420 -0.5520 C 0 0 0 0 0 0 2.1091 8.0281 -0.5111 C 0 0 0 0 0 0 2.1586 9.3652 -0.0766 C 0 0 0 0 0 0 0.9750 10.0216 0.3131 C 0 0 0 0 0 0 -0.2549 9.3354 0.2729 C 0 0 0 0 0 0 3.3553 10.0161 -0.0430 O 0 0 0 0 0 0 2.3515 1.3009 2.1954 C 0 0 0 0 0 0 3.1141 1.7827 3.1105 N 0 0 0 0 0 0 4.2267 1.0795 3.4327 N 0 0 0 0 0 0 5.1005 1.4448 4.3832 C 0 0 0 0 0 0 4.9527 2.4254 5.1116 O 0 0 0 0 0 0 6.2621 0.5107 4.5735 C 0 0 0 0 0 0 6.8594 -0.1509 3.4739 C 0 0 0 0 0 0 7.9550 -1.0141 3.6728 C 0 0 0 0 0 0 8.4710 -1.2152 4.9661 C 0 0 0 0 0 0 7.8953 -0.5468 6.0640 C 0 0 0 0 0 0 6.7992 0.3158 5.8653 C 0 0 0 0 0 0 9.5310 -2.0531 5.1430 O 0 0 0 0 0 0 -1.4582 1.5789 -0.4471 H 0 0 0 0 0 0 0.6133 0.4691 0.3011 H 0 0 0 0 0 0 1.2943 3.6610 3.1368 H 0 0 0 0 0 0 -0.7838 4.7572 2.4002 H 0 0 0 0 0 0 -3.3822 3.2484 0.3334 H 0 0 0 0 0 0 -0.6962 5.5495 0.3076 H 0 0 0 0 0 0 0.8649 6.3234 -0.9105 H 0 0 0 0 0 0 3.0175 7.5313 -0.8204 H 0 0 0 0 0 0 0.9946 11.0504 0.6412 H 0 0 0 0 0 0 -1.1625 9.8451 0.5661 H 0 0 0 0 0 0 3.2917 10.9109 0.2528 H 0 0 0 0 0 0 2.6064 0.3585 1.7074 H 0 0 0 0 0 0 4.3885 0.2252 2.9246 H 0 0 0 0 0 0 6.4973 0.0067 2.4688 H 0 0 0 0 0 0 8.4084 -1.5175 2.8310 H 0 0 0 0 0 0 8.2853 -0.6830 7.0620 H 0 0 0 0 0 0 6.3648 0.8335 6.7096 H 0 0 0 0 0 0 9.8318 -2.0999 6.0372 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00779667 > 34.4103 > 7.11137e-05 > 1 > ZINC00779667-103 $$$$ ZINC00779668 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7633 -7.0264 -0.0488 C 0 0 0 0 0 0 1.7869 -8.4352 -0.0568 C 0 0 0 0 0 0 3.0167 -9.1321 -0.0728 C 0 0 0 0 0 0 4.2201 -8.3946 -0.0808 C 0 0 0 0 0 0 4.1965 -6.9853 -0.0729 C 0 0 0 0 0 0 2.9691 -6.2886 -0.0569 C 0 0 0 0 0 0 2.9759 -4.8167 -0.0490 C 0 0 0 0 0 0 1.8912 -4.1278 -0.0344 N 0 0 0 0 0 0 2.0096 -2.7778 -0.0284 N 0 0 0 0 0 0 0.9715 -1.9284 0.0061 C 0 0 0 0 0 0 -0.2033 -2.2812 0.1011 O 0 0 0 0 0 0 1.3413 -0.4718 0.0101 C 0 0 0 0 0 0 0.5528 0.4484 0.7358 C 0 0 0 0 0 0 0.8750 1.8199 0.7434 C 0 0 0 0 0 0 1.9866 2.2842 0.0137 C 0 0 0 0 0 0 2.7679 1.3786 -0.7271 C 0 0 0 0 0 0 2.4452 0.0071 -0.7353 C 0 0 0 0 0 0 2.3108 3.6078 0.0123 O 0 0 0 0 0 0 3.0728 -10.6029 -0.0812 C 0 0 0 0 0 0 2.0118 -11.3279 -0.0744 N 0 0 0 0 0 0 2.1753 -12.6732 -0.0829 N 0 0 0 0 0 0 1.1658 -13.5570 -0.0969 C 0 0 0 0 0 0 -0.0218 -13.2438 -0.1689 O 0 0 0 0 0 0 1.5841 -15.0003 -0.1081 C 0 0 0 0 0 0 2.7178 -15.4414 0.6156 C 0 0 0 0 0 0 3.0862 -16.8012 0.6010 C 0 0 0 0 0 0 2.3215 -17.7331 -0.1244 C 0 0 0 0 0 0 1.1810 -17.3069 -0.8324 C 0 0 0 0 0 0 0.8130 -15.9469 -0.8184 C 0 0 0 0 0 0 2.6900 -19.0450 -0.1294 O 0 0 0 0 0 0 0.8089 -6.5176 -0.0364 H 0 0 0 0 0 0 0.8501 -8.9759 -0.0505 H 0 0 0 0 0 0 5.1724 -8.9051 -0.0931 H 0 0 0 0 0 0 5.1312 -6.4431 -0.0792 H 0 0 0 0 0 0 3.9447 -4.3144 -0.0554 H 0 0 0 0 0 0 2.9445 -2.4039 -0.0411 H 0 0 0 0 0 0 -0.3061 0.0964 1.2908 H 0 0 0 0 0 0 0.2595 2.5031 1.3098 H 0 0 0 0 0 0 3.6114 1.7404 -1.2972 H 0 0 0 0 0 0 3.0446 -0.6648 -1.3315 H 0 0 0 0 0 0 1.7119 4.1444 0.5079 H 0 0 0 0 0 0 4.0579 -11.0725 -0.0940 H 0 0 0 0 0 0 3.1222 -13.0155 -0.0886 H 0 0 0 0 0 0 3.3058 -14.7493 1.1999 H 0 0 0 0 0 0 3.9524 -17.1342 1.1546 H 0 0 0 0 0 0 0.5778 -18.0108 -1.3867 H 0 0 0 0 0 0 -0.0678 -15.6244 -1.3566 H 0 0 0 0 0 0 2.0999 -19.6018 -0.6132 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00779668 > 30.0915 > 0.000162938 > 1 > ZINC00779668-104 $$$$ ZINC00786116 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.7216 12.2992 -1.7395 C 0 0 0 0 0 0 6.3726 11.6246 -1.5512 C 0 0 0 0 0 0 5.5212 12.0840 -0.5238 C 0 0 0 0 0 0 4.2676 11.4796 -0.3116 C 0 0 0 0 0 0 3.8332 10.4077 -1.1207 C 0 0 0 0 0 0 4.6904 9.9425 -2.1404 C 0 0 0 0 0 0 5.9484 10.5391 -2.3615 C 0 0 0 0 0 0 6.9603 9.8880 -3.7071 S 0 0 0 0 0 0 8.3575 9.7486 -3.2770 O 0 0 0 0 0 0 6.2493 8.7686 -4.3379 O 0 0 0 0 0 0 6.9250 11.1426 -4.8529 N 0 0 0 0 0 0 2.5213 9.7714 -0.8989 C 0 0 0 0 0 0 1.2783 10.4453 -1.0212 C 0 0 0 0 0 0 1.1736 11.8055 -1.4061 C 0 0 0 0 0 0 -0.0900 12.4207 -1.5019 C 0 0 0 0 0 0 -1.2564 11.6866 -1.2155 C 0 0 0 0 0 0 -1.1660 10.3311 -0.8417 C 0 0 0 0 0 0 0.1020 9.7007 -0.7500 C 0 0 0 0 0 0 0.2603 8.3364 -0.3938 C 0 0 0 0 0 0 1.4815 7.7611 -0.3086 N 0 0 0 0 0 0 2.5901 8.4648 -0.5537 N 0 0 0 0 0 0 -0.8165 7.5611 -0.1505 N 0 0 0 0 0 0 -1.0150 6.2625 0.1446 C 0 0 0 0 0 0 -0.2049 5.5821 1.0777 C 0 0 0 0 0 0 -0.4483 4.2292 1.3794 C 0 0 0 0 0 0 -1.5151 3.5387 0.7673 C 0 0 0 0 0 0 -2.3266 4.2227 -0.1690 C 0 0 0 0 0 0 -2.0798 5.5755 -0.4713 C 0 0 0 0 0 0 -1.6855 2.1687 1.1061 N 0 0 0 0 0 0 -2.7678 1.3856 0.9587 C 0 0 0 0 0 0 -3.8477 1.7553 0.5059 O 0 0 0 0 0 0 -2.6097 -0.0567 1.4199 C 0 0 0 0 0 0 7.8691 12.6047 -2.7749 H 0 0 0 0 0 0 7.8121 13.1908 -1.1190 H 0 0 0 0 0 0 8.5282 11.6198 -1.4622 H 0 0 0 0 0 0 5.8285 12.8998 0.1150 H 0 0 0 0 0 0 3.6322 11.8361 0.4872 H 0 0 0 0 0 0 4.3769 9.1102 -2.7545 H 0 0 0 0 0 0 6.0175 11.1295 -5.3121 H 0 0 0 0 0 0 7.6664 10.9666 -5.5272 H 0 0 0 0 0 0 2.0579 12.3814 -1.6345 H 0 0 0 0 0 0 -0.1673 13.4592 -1.7938 H 0 0 0 0 0 0 -2.2229 12.1673 -1.2842 H 0 0 0 0 0 0 -2.0732 9.7944 -0.6175 H 0 0 0 0 0 0 -1.6534 8.0201 -0.4608 H 0 0 0 0 0 0 0.6129 6.0926 1.5656 H 0 0 0 0 0 0 0.1940 3.7337 2.0919 H 0 0 0 0 0 0 -3.1397 3.7272 -0.6774 H 0 0 0 0 0 0 -2.7135 6.0706 -1.1916 H 0 0 0 0 0 0 -0.8975 1.7347 1.5585 H 0 0 0 0 0 0 -1.7969 -0.5450 0.8824 H 0 0 0 0 0 0 -2.4026 -0.0966 2.4891 H 0 0 0 0 0 0 -3.5258 -0.6173 1.2308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00786116 > 9.03003 > 7.39569e-05 > 1 > ZINC00786116-105 $$$$ ZINC00792116 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3519 13.7947 8.6707 C 0 0 0 0 0 0 1.0024 13.9000 7.4129 O 0 0 0 0 0 0 0.9861 12.8037 6.5794 C 0 0 0 0 0 0 1.6472 12.9325 5.3431 C 0 0 0 0 0 0 1.6829 11.8629 4.4281 C 0 0 0 0 0 0 1.0565 10.6332 4.7346 C 0 0 0 0 0 0 0.3866 10.5047 5.9722 C 0 0 0 0 0 0 0.3520 11.5753 6.8871 C 0 0 0 0 0 0 1.0931 9.5589 3.8019 N 0 0 0 0 0 0 1.0970 8.1836 4.0492 C 0 0 0 0 0 0 1.1494 7.5929 2.7664 C 0 0 0 0 0 0 1.1760 8.6853 1.8452 C 0 0 0 0 0 0 1.1489 9.8396 2.4653 N 0 0 0 0 0 0 1.1624 6.1907 2.7497 C 0 0 0 0 0 0 1.1300 5.5246 3.9131 N 0 0 0 0 0 0 1.0879 6.2057 5.0533 C 0 0 0 0 0 0 1.0652 7.5202 5.2344 N 0 0 0 0 0 0 1.2081 5.4776 1.6110 N 0 0 0 0 0 0 1.2249 4.0244 1.5182 C 0 0 0 0 0 0 1.2830 3.5383 0.0640 C 0 0 0 0 0 0 1.2997 2.0246 -0.0255 C 0 0 0 0 0 0 0.0862 1.3077 -0.1146 C 0 0 0 0 0 0 0.1015 -0.0994 -0.1921 C 0 0 0 0 0 0 1.3305 -0.7852 -0.1751 C 0 0 0 0 0 0 2.5454 -0.0785 -0.0892 C 0 0 0 0 0 0 2.5286 1.3288 -0.0119 C 0 0 0 0 0 0 1.3368 -2.5717 -0.2967 S 0 0 0 0 0 0 2.7034 -3.0205 -0.5936 O 0 0 0 0 0 0 0.5684 -3.1430 0.8161 O 0 0 0 0 0 0 0.4343 -2.8573 -1.7080 N 0 0 0 0 0 0 -0.7152 13.6015 8.5527 H 0 0 0 0 0 0 0.7963 13.0106 9.2852 H 0 0 0 0 0 0 0.4582 14.7357 9.2104 H 0 0 0 0 0 0 2.1329 13.8647 5.0946 H 0 0 0 0 0 0 2.1990 11.9922 3.4881 H 0 0 0 0 0 0 -0.1125 9.5835 6.2334 H 0 0 0 0 0 0 -0.1703 11.4262 7.8193 H 0 0 0 0 0 0 1.2181 8.6608 0.7661 H 0 0 0 0 0 0 1.0650 5.6090 5.9532 H 0 0 0 0 0 0 1.2329 5.9940 0.7473 H 0 0 0 0 0 0 0.3350 3.6293 2.0111 H 0 0 0 0 0 0 2.0834 3.6454 2.0753 H 0 0 0 0 0 0 2.1727 3.9309 -0.4304 H 0 0 0 0 0 0 0.4255 3.9156 -0.4951 H 0 0 0 0 0 0 -0.8591 1.8317 -0.1197 H 0 0 0 0 0 0 -0.8184 -0.6622 -0.2594 H 0 0 0 0 0 0 3.4810 -0.6190 -0.0789 H 0 0 0 0 0 0 3.4616 1.8696 0.0616 H 0 0 0 0 0 0 1.0134 -2.6281 -2.5123 H 0 0 0 0 0 0 0.1768 -3.8415 -1.7209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00792116 > -102.48 > 9.35118e-05 > 1 > ZINC00792116-106 $$$$ ZINC00796571 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.5133 4.0077 0.3634 C 0 0 0 0 0 0 3.0619 3.6938 0.6629 C 0 0 0 0 0 0 2.7008 2.4299 1.1730 C 0 0 0 0 0 0 1.3520 2.1427 1.4581 C 0 0 0 0 0 0 0.3609 3.1182 1.2371 C 0 0 0 0 0 0 0.7141 4.3875 0.7293 C 0 0 0 0 0 0 2.0679 4.6694 0.4421 C 0 0 0 0 0 0 -0.2378 5.3308 0.5283 N 0 0 0 0 0 0 -0.9054 5.3421 -0.7073 C 0 0 0 0 0 0 -1.8746 6.2497 -0.9466 C 0 0 0 0 0 0 -2.2479 7.2342 0.0672 C 0 0 0 0 0 0 -3.1328 8.0598 -0.1449 O 0 0 0 0 0 0 -1.5581 7.1944 1.2783 N 0 0 0 0 0 0 -0.6299 6.3061 1.4719 C 0 0 0 0 0 0 0.3126 6.2003 3.0342 S 0 0 0 0 0 0 -0.4159 7.5636 4.0011 C 0 0 0 0 0 0 0.1801 7.7235 5.4004 C 0 0 0 0 0 0 0.0428 8.7917 5.9919 O 0 0 0 0 0 0 0.8253 6.6552 5.9004 N 0 0 0 0 0 0 1.5309 6.5023 7.1262 C 0 0 0 0 0 0 1.2094 7.2659 8.2743 C 0 0 0 0 0 0 1.9015 7.0697 9.4827 C 0 0 0 0 0 0 2.9169 6.1016 9.5645 C 0 0 0 0 0 0 3.2434 5.3239 8.4362 C 0 0 0 0 0 0 2.5530 5.5174 7.2093 C 0 0 0 0 0 0 2.9134 4.7196 6.0936 C 0 0 0 0 0 0 3.9302 3.7513 6.2003 C 0 0 0 0 0 0 4.6035 3.5663 7.4210 C 0 0 0 0 0 0 4.2611 4.3524 8.5363 C 0 0 0 0 0 0 -0.6120 4.4452 -1.7242 N 0 0 0 0 0 0 5.0614 3.1046 0.0936 H 0 0 0 0 0 0 4.5965 4.7110 -0.4658 H 0 0 0 0 0 0 4.9902 4.4509 1.2380 H 0 0 0 0 0 0 3.4556 1.6766 1.3493 H 0 0 0 0 0 0 1.0768 1.1741 1.8496 H 0 0 0 0 0 0 -0.6729 2.8959 1.4599 H 0 0 0 0 0 0 2.3384 5.6426 0.0576 H 0 0 0 0 0 0 -2.3965 6.2702 -1.8919 H 0 0 0 0 0 0 -0.2807 8.4972 3.4539 H 0 0 0 0 0 0 -1.4899 7.4034 4.0978 H 0 0 0 0 0 0 0.9007 5.8826 5.2574 H 0 0 0 0 0 0 0.4237 8.0064 8.2520 H 0 0 0 0 0 0 1.6475 7.6625 10.3492 H 0 0 0 0 0 0 3.4409 5.9581 10.4983 H 0 0 0 0 0 0 2.4294 4.8353 5.1362 H 0 0 0 0 0 0 4.1952 3.1515 5.3415 H 0 0 0 0 0 0 5.3843 2.8240 7.5022 H 0 0 0 0 0 0 4.7848 4.2062 9.4699 H 0 0 0 0 0 0 0.1209 3.7563 -1.6163 H 0 0 0 0 0 0 -1.0697 4.4676 -2.6238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00796571 > 31.5241 > 0.000123589 > 1 > ZINC00796571-107 $$$$ ZINC00797117 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 1.6278 -1.8455 -5.2782 C 0 0 0 0 0 0 1.8690 -2.9969 -4.3242 C 0 0 0 0 0 0 3.1320 -3.1642 -3.7172 C 0 0 0 0 0 0 3.3433 -4.2235 -2.8123 C 0 0 0 0 0 0 2.2904 -5.1127 -2.5213 C 0 0 0 0 0 0 1.0361 -4.9676 -3.1440 C 0 0 0 0 0 0 0.8247 -3.9031 -4.0422 C 0 0 0 0 0 0 2.5442 -6.4210 -1.3244 S 0 0 0 0 0 0 3.9857 -6.6885 -1.2300 O 0 0 0 0 0 0 1.5869 -7.5033 -1.5928 O 0 0 0 0 0 0 2.0869 -5.6890 0.1569 N 0 0 2 0 0 0 0.6746 -5.3741 0.3941 C 0 0 1 0 0 0 0.0530 -6.0331 -0.2143 H 0 0 0 0 0 0 0.2288 -5.6309 1.8127 C 0 0 0 0 0 0 0.3977 -6.7221 2.6814 C 0 0 0 0 0 0 -0.2234 -6.6744 3.9484 C 0 0 0 0 0 0 -1.0060 -5.5564 4.3247 C 0 0 0 0 0 0 -1.1770 -4.4572 3.4515 C 0 0 0 0 0 0 -0.5309 -4.5279 2.2015 C 0 0 0 0 0 0 -0.5991 -3.5016 1.2565 C 0 0 0 0 0 0 -1.3558 -2.3461 1.5253 C 0 0 0 0 0 0 -2.0299 -2.2521 2.7621 C 0 0 0 0 0 0 -1.9355 -3.2940 3.7151 C 0 0 0 0 0 0 0.2887 -3.9016 0.0934 C 0 0 1 0 0 0 -0.2717 -3.8656 -0.8400 H 0 0 0 0 0 0 1.7340 -2.7757 0.0510 S 0 0 0 0 0 0 1.1493 -1.5372 -1.0561 C 0 0 0 0 0 0 1.9457 -0.5304 -1.4370 N 0 0 0 0 0 0 2.8960 -0.3663 -1.1569 H 0 0 0 0 0 0 1.1654 0.1653 -2.2649 C 0 0 0 0 0 0 -0.0532 -0.3414 -2.4128 N 0 0 0 0 0 0 -0.0663 -1.4683 -1.6108 N 0 0 0 0 0 0 1.6299 1.3000 -2.8918 N 0 0 0 0 0 0 1.7468 -2.1766 -6.3100 H 0 0 0 0 0 0 0.6173 -1.4526 -5.1567 H 0 0 0 0 0 0 2.3253 -1.0280 -5.0946 H 0 0 0 0 0 0 3.9395 -2.4814 -3.9397 H 0 0 0 0 0 0 4.3037 -4.3579 -2.3356 H 0 0 0 0 0 0 0.2417 -5.6654 -2.9212 H 0 0 0 0 0 0 -0.1434 -3.7790 -4.5074 H 0 0 0 0 0 0 2.6694 -4.8673 0.3109 H 0 0 0 0 0 0 0.9825 -7.5781 2.3756 H 0 0 0 0 0 0 -0.1079 -7.5032 4.6318 H 0 0 0 0 0 0 -1.4792 -5.5449 5.2954 H 0 0 0 0 0 0 -1.4138 -1.5431 0.8043 H 0 0 0 0 0 0 -2.6155 -1.3724 2.9866 H 0 0 0 0 0 0 -2.4523 -3.1972 4.6585 H 0 0 0 0 0 0 0.9894 1.8301 -3.4662 H 0 0 0 0 0 0 2.5280 1.7175 -2.7077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M END > ZINC00797117 > 12_S_11_24_14_13 > 24_R_26_12_20_25 > -37.7708 > 8.47846e-05 > 1 > 11_S_8_12_41 > 12_S_11_24_14_13 > 24_R_26_12_20_25 > 11_S_8_12_41 > 12_S_11_24_14_13 > 24_R_26_12_20_25 > ZINC00797117-108 $$$$ ZINC00797120 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -9.5695 -3.7342 1.0078 C 0 0 0 0 0 0 -8.1042 -3.3707 0.8829 C 0 0 0 0 0 0 -7.3674 -3.7857 -0.2474 C 0 0 0 0 0 0 -6.0038 -3.4496 -0.3622 C 0 0 0 0 0 0 -5.3814 -2.7042 0.6572 C 0 0 0 0 0 0 -6.1102 -2.2833 1.7859 C 0 0 0 0 0 0 -7.4738 -2.6209 1.8994 C 0 0 0 0 0 0 -3.6603 -2.2452 0.4814 S 0 0 0 0 0 0 -2.8197 -3.4495 0.4353 O 0 0 0 0 0 0 -3.3562 -1.1615 1.4252 O 0 0 0 0 0 0 -3.6115 -1.5758 -1.0866 N 0 0 1 0 0 0 -3.9048 -0.1492 -1.2304 C 0 0 2 0 0 0 -4.4585 0.2111 -0.3616 H 0 0 0 0 0 0 -4.7765 0.1336 -2.4302 C 0 0 0 0 0 0 -6.0276 -0.3635 -2.8345 C 0 0 0 0 0 0 -6.5951 0.1339 -4.0276 C 0 0 0 0 0 0 -5.9167 1.1116 -4.7939 C 0 0 0 0 0 0 -4.6568 1.6111 -4.3908 C 0 0 0 0 0 0 -4.1149 1.0919 -3.1981 C 0 0 0 0 0 0 -2.8752 1.4942 -2.6965 C 0 0 0 0 0 0 -2.1153 2.4591 -3.3815 C 0 0 0 0 0 0 -2.6336 3.0035 -4.5765 C 0 0 0 0 0 0 -3.8894 2.5820 -5.0742 C 0 0 0 0 0 0 -2.6211 0.7066 -1.4278 C 0 0 2 0 0 0 -2.5101 1.4196 -0.6097 H 0 0 0 0 0 0 -1.0875 -0.2735 -1.6314 S 0 0 0 0 0 0 -0.5606 -0.2686 0.0443 C 0 0 0 0 0 0 -0.3570 -1.3999 0.7317 N 0 0 0 0 0 0 -0.5204 -2.3477 0.4351 H 0 0 0 0 0 0 0.0132 -0.9454 1.9295 C 0 0 0 0 0 0 0.0820 0.3798 2.0093 N 0 0 0 0 0 0 -0.3004 0.8309 0.7576 N 0 0 0 0 0 0 0.2946 -1.8156 2.9589 N 0 0 0 0 0 0 -9.6783 -4.6858 1.5288 H 0 0 0 0 0 0 -10.1143 -2.9727 1.5667 H 0 0 0 0 0 0 -10.0348 -3.8255 0.0258 H 0 0 0 0 0 0 -7.8430 -4.3610 -1.0291 H 0 0 0 0 0 0 -5.4295 -3.7548 -1.2250 H 0 0 0 0 0 0 -5.6211 -1.7038 2.5557 H 0 0 0 0 0 0 -8.0319 -2.3005 2.7679 H 0 0 0 0 0 0 -2.6849 -1.7507 -1.4747 H 0 0 0 0 0 0 -6.5411 -1.1067 -2.2420 H 0 0 0 0 0 0 -7.5562 -0.2328 -4.3576 H 0 0 0 0 0 0 -6.3695 1.4799 -5.7027 H 0 0 0 0 0 0 -1.1523 2.7700 -3.0020 H 0 0 0 0 0 0 -2.0638 3.7447 -5.1180 H 0 0 0 0 0 0 -4.2647 3.0088 -5.9926 H 0 0 0 0 0 0 0.0861 -2.8002 2.9149 H 0 0 0 0 0 0 0.4854 -1.4283 3.8715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M END > ZINC00797120 > 12_R_11_24_14_13 > 24_S_26_12_20_25 > -38.0421 > 0.000128813 > 1 > 11_R_8_12_41 > 12_R_11_24_14_13 > 24_S_26_12_20_25 > 11_R_8_12_41 > 12_R_11_24_14_13 > 24_S_26_12_20_25 > ZINC00797120-109 $$$$ ZINC00798428 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.3806 8.1241 3.2787 C 0 0 0 0 0 0 -8.6016 9.1041 2.4259 C 0 0 0 0 0 0 -9.2509 10.2152 1.8499 C 0 0 0 0 0 0 -8.5270 11.1189 1.0484 C 0 0 0 0 0 0 -7.1528 10.9144 0.8192 C 0 0 0 0 0 0 -6.4952 9.8035 1.3910 C 0 0 0 0 0 0 -7.2256 8.9005 2.1947 C 0 0 0 0 0 0 -5.1722 9.6070 1.1750 N 0 0 0 0 0 0 -4.2673 10.2198 2.0573 C 0 0 0 0 0 0 -2.9395 10.0544 1.8913 C 0 0 0 0 0 0 -2.4176 9.2388 0.7985 C 0 0 0 0 0 0 -1.2088 9.0925 0.6351 O 0 0 0 0 0 0 -3.3470 8.6321 -0.0474 N 0 0 0 0 0 0 -4.6212 8.8254 0.1351 C 0 0 0 0 0 0 -5.9036 8.0922 -0.9557 S 0 0 0 0 0 0 -4.9431 7.0850 -2.1318 C 0 0 2 0 0 0 -4.0052 7.5970 -2.3468 H 0 0 0 0 0 0 -5.7003 6.9836 -3.4682 C 0 0 0 0 0 0 -4.6039 5.7011 -1.5523 C 0 0 0 0 0 0 -5.1507 4.6925 -1.9990 O 0 0 0 0 0 0 -3.6816 5.6809 -0.5765 N 0 0 0 0 0 0 -3.1775 4.5711 0.1587 C 0 0 0 0 0 0 -3.9858 3.4424 0.4369 C 0 0 0 0 0 0 -3.4906 2.3771 1.2100 C 0 0 0 0 0 0 -2.1850 2.4296 1.7276 C 0 0 0 0 0 0 -1.3687 3.5486 1.4709 C 0 0 0 0 0 0 -1.8580 4.6252 0.6832 C 0 0 0 0 0 0 -1.0039 5.7271 0.4341 C 0 0 0 0 0 0 0.2974 5.7655 0.9698 C 0 0 0 0 0 0 0.7684 4.6984 1.7555 C 0 0 0 0 0 0 -0.0627 3.5903 2.0024 C 0 0 0 0 0 0 -4.6784 11.0080 3.1223 N 0 0 0 0 0 0 -10.2242 8.6137 3.7663 H 0 0 0 0 0 0 -9.7649 7.3123 2.6606 H 0 0 0 0 0 0 -8.7471 7.6938 4.0549 H 0 0 0 0 0 0 -10.3068 10.3762 2.0154 H 0 0 0 0 0 0 -9.0269 11.9674 0.6047 H 0 0 0 0 0 0 -6.6010 11.6083 0.2016 H 0 0 0 0 0 0 -6.7234 8.0473 2.6282 H 0 0 0 0 0 0 -2.2328 10.5204 2.5622 H 0 0 0 0 0 0 -6.6788 6.5207 -3.3335 H 0 0 0 0 0 0 -5.8552 7.9693 -3.9061 H 0 0 0 0 0 0 -5.1471 6.3828 -4.1911 H 0 0 0 0 0 0 -3.2715 6.5807 -0.3565 H 0 0 0 0 0 0 -5.0001 3.3814 0.0707 H 0 0 0 0 0 0 -4.1184 1.5213 1.4100 H 0 0 0 0 0 0 -1.8152 1.6078 2.3234 H 0 0 0 0 0 0 -1.3240 6.5564 -0.1766 H 0 0 0 0 0 0 0.9339 6.6163 0.7729 H 0 0 0 0 0 0 1.7678 4.7275 2.1646 H 0 0 0 0 0 0 0.3079 2.7720 2.6025 H 0 0 0 0 0 0 -4.0354 11.4162 3.7850 H 0 0 0 0 0 0 -5.6619 11.1417 3.3194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00798428 > 16_R_15_19_18_17 > 30.0034 > 9.84708e-05 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC00798428-110 $$$$ ZINC00799919 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.1788 0.7006 4.5044 C 0 0 0 0 0 0 -2.3563 0.7390 3.3638 C 0 0 0 0 0 0 -1.7312 1.9416 2.9742 C 0 0 0 0 0 0 -1.9597 3.1158 3.7322 C 0 0 0 0 0 0 -2.7861 3.0901 4.8800 C 0 0 0 0 0 0 -3.3902 1.8692 5.2598 C 0 0 0 0 0 0 -3.0199 4.3182 5.6668 N 0 3 0 0 0 0 -2.5250 5.3682 5.2709 O 0 0 0 0 0 0 -3.7066 4.2320 6.6804 O 0 5 0 0 0 0 -0.9252 1.9058 1.8042 N 0 0 0 0 0 0 0.0377 2.7499 1.3967 C 0 0 0 0 0 0 0.3983 3.7480 2.0156 O 0 0 0 0 0 0 0.7199 2.3981 0.0725 C 0 0 0 0 0 0 0.1975 1.1658 -0.4274 O 0 0 0 0 0 0 0.6926 0.6886 -1.6206 C 0 0 0 0 0 0 1.6943 1.3351 -2.3856 C 0 0 0 0 0 0 2.1407 0.7719 -3.5972 C 0 0 0 0 0 0 1.5982 -0.4449 -4.0690 C 0 0 0 0 0 0 0.6009 -1.0877 -3.3061 C 0 0 0 0 0 0 0.1551 -0.5241 -2.0947 C 0 0 0 0 0 0 2.0469 -1.0543 -5.3313 C 0 0 0 0 0 0 2.9514 -0.5134 -6.0667 N 0 0 0 0 0 0 3.2932 -1.1551 -7.2101 N 0 0 0 0 0 0 4.2314 -0.7231 -8.0665 C 0 0 0 0 0 0 4.9311 0.2708 -7.8756 O 0 0 0 0 0 0 4.4468 -1.5980 -9.2692 C 0 0 0 0 0 0 3.3659 -2.2634 -9.8956 C 0 0 0 0 0 0 3.5879 -3.0699 -11.0294 C 0 0 0 0 0 0 4.8856 -3.2100 -11.5542 C 0 0 0 0 0 0 5.9647 -2.5370 -10.9490 C 0 0 0 0 0 0 5.7429 -1.7310 -9.8148 C 0 0 0 0 0 0 5.0851 -3.9935 -12.6511 O 0 0 0 0 0 0 -3.6488 -0.2260 4.8015 H 0 0 0 0 0 0 -2.2039 -0.1680 2.7963 H 0 0 0 0 0 0 -1.5123 4.0555 3.4437 H 0 0 0 0 0 0 -4.0246 1.8290 6.1341 H 0 0 0 0 0 0 -1.0311 1.1076 1.1941 H 0 0 0 0 0 0 1.7942 2.3195 0.2466 H 0 0 0 0 0 0 0.5407 3.2093 -0.6347 H 0 0 0 0 0 0 2.1411 2.2656 -2.0698 H 0 0 0 0 0 0 2.9066 1.2840 -4.1635 H 0 0 0 0 0 0 0.1693 -2.0190 -3.6434 H 0 0 0 0 0 0 -0.6093 -1.0288 -1.5224 H 0 0 0 0 0 0 1.5840 -1.9954 -5.6331 H 0 0 0 0 0 0 2.8091 -2.0152 -7.4105 H 0 0 0 0 0 0 2.3572 -2.1514 -9.5264 H 0 0 0 0 0 0 2.7602 -3.5764 -11.5048 H 0 0 0 0 0 0 6.9656 -2.6266 -11.3448 H 0 0 0 0 0 0 6.5725 -1.2094 -9.3574 H 0 0 0 0 0 0 5.9802 -4.0019 -12.9528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00799919 > 25.0225 > 7.89015e-05 > 1 > ZINC00799919-111 $$$$ ZINC00799922 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.6919 -3.7511 -2.8924 C 0 0 0 0 0 0 -3.5782 -3.5569 -1.4881 O 0 0 0 0 0 0 -3.8659 -2.3073 -0.9794 C 0 0 0 0 0 0 -4.4999 -1.2809 -1.7224 C 0 0 0 0 0 0 -4.7676 -0.0264 -1.1368 C 0 0 0 0 0 0 -4.4196 0.1952 0.2134 C 0 0 0 0 0 0 -3.7925 -0.8185 0.9600 C 0 0 0 0 0 0 -3.5209 -2.0727 0.3701 C 0 0 0 0 0 0 -2.8914 -3.0856 1.0579 O 0 0 0 0 0 0 -3.4002 -3.4203 2.3532 C 0 0 0 0 0 0 -4.6416 -4.3147 2.2377 C 0 0 0 0 0 0 -5.3807 -4.4472 3.2106 O 0 0 0 0 0 0 -4.8374 -4.9008 1.0441 N 0 0 0 0 0 0 -5.8899 -5.7527 0.6138 C 0 0 0 0 0 0 -6.7147 -6.4908 1.4951 C 0 0 0 0 0 0 -7.7287 -7.3233 0.9848 C 0 0 0 0 0 0 -7.9248 -7.4305 -0.4056 C 0 0 0 0 0 0 -7.1036 -6.7086 -1.3012 C 0 0 0 0 0 0 -6.0871 -5.8793 -0.7759 C 0 0 0 0 0 0 -7.2996 -6.8130 -2.7607 N 0 3 0 0 0 0 -6.5764 -6.1403 -3.4907 O 0 0 0 0 0 0 -8.1758 -7.5639 -3.1762 O 0 5 0 0 0 0 -5.4277 1.0166 -1.9445 C 0 0 0 0 0 0 -5.0456 2.2431 -2.0559 N 0 0 0 0 0 0 -3.8810 2.6449 -1.4817 N 0 0 0 0 0 0 -3.4073 3.8987 -1.4969 C 0 0 0 0 0 0 -4.0041 4.8578 -1.9845 O 0 0 0 0 0 0 -2.1022 4.0785 -0.7759 C 0 0 0 0 0 0 -1.1345 3.0496 -0.7278 C 0 0 0 0 0 0 0.0685 3.2927 -0.0444 C 0 0 0 0 0 0 0.3443 4.4557 0.5724 N 0 0 0 0 0 0 -0.5710 5.4412 0.5131 C 0 0 0 0 0 0 -1.8012 5.3010 -0.1457 C 0 0 0 0 0 0 -4.7296 -3.6863 -3.2225 H 0 0 0 0 0 0 -3.0903 -3.0299 -3.4475 H 0 0 0 0 0 0 -3.3307 -4.7473 -3.1481 H 0 0 0 0 0 0 -4.7861 -1.4366 -2.7518 H 0 0 0 0 0 0 -4.6407 1.1420 0.6873 H 0 0 0 0 0 0 -3.5150 -0.6148 1.9834 H 0 0 0 0 0 0 -2.6310 -3.9821 2.8831 H 0 0 0 0 0 0 -3.6230 -2.5517 2.9715 H 0 0 0 0 0 0 -4.1718 -4.6032 0.3395 H 0 0 0 0 0 0 -6.5841 -6.4386 2.5663 H 0 0 0 0 0 0 -8.3568 -7.8814 1.6644 H 0 0 0 0 0 0 -8.7081 -8.0716 -0.7848 H 0 0 0 0 0 0 -5.4566 -5.3286 -1.4555 H 0 0 0 0 0 0 -6.3127 0.7141 -2.5060 H 0 0 0 0 0 0 -3.3375 1.9350 -1.0164 H 0 0 0 0 0 0 -1.2803 2.1000 -1.2201 H 0 0 0 0 0 0 0.8317 2.5303 0.0075 H 0 0 0 0 0 0 -0.3150 6.3669 1.0070 H 0 0 0 0 0 0 -2.5057 6.1211 -0.1744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00799922 > -6.65102 > 0.000116476 > 1 > ZINC00799922-112 $$$$ ZINC00799923 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.4846 9.0112 2.3133 C 0 0 0 0 0 0 -9.7179 8.9664 0.9115 O 0 0 0 0 0 0 -8.8641 8.2103 0.1354 C 0 0 0 0 0 0 -7.9648 7.2497 0.6609 C 0 0 0 0 0 0 -7.1310 6.4961 -0.1929 C 0 0 0 0 0 0 -7.1979 6.7126 -1.5871 C 0 0 0 0 0 0 -8.0900 7.6621 -2.1178 C 0 0 0 0 0 0 -8.9328 8.4036 -1.2617 C 0 0 0 0 0 0 -9.8085 9.3534 -1.7375 O 0 0 0 0 0 0 -10.6773 8.9711 -2.8088 C 0 0 0 0 0 0 -11.9049 8.2196 -2.2761 C 0 0 0 0 0 0 -12.6479 7.6415 -3.0666 O 0 0 0 0 0 0 -12.0843 8.2455 -0.9444 N 0 0 0 0 0 0 -13.0860 7.6174 -0.1578 C 0 0 0 0 0 0 -14.3637 7.2670 -0.6533 C 0 0 0 0 0 0 -15.3097 6.6618 0.1956 C 0 0 0 0 0 0 -14.9915 6.4076 1.5438 C 0 0 0 0 0 0 -13.7230 6.7606 2.0581 C 0 0 0 0 0 0 -12.7835 7.3694 1.1959 C 0 0 0 0 0 0 -13.3786 6.4999 3.4698 N 0 3 0 0 0 0 -12.2579 6.8169 3.8600 O 0 0 0 0 0 0 -14.2257 5.9782 4.1872 O 0 5 0 0 0 0 -6.2114 5.5055 0.3898 C 0 0 0 0 0 0 -5.4223 4.7974 -0.3363 N 0 0 0 0 0 0 -4.6153 3.9103 0.2965 N 0 0 0 0 0 0 -3.7232 3.1215 -0.3212 C 0 0 0 0 0 0 -3.4910 3.1567 -1.5293 O 0 0 0 0 0 0 -2.9389 2.2258 0.5938 C 0 0 0 0 0 0 -3.5103 1.6818 1.7659 C 0 0 0 0 0 0 -2.7218 0.8382 2.5660 C 0 0 0 0 0 0 -1.4463 0.5258 2.2750 N 0 0 0 0 0 0 -0.9073 1.0318 1.1499 C 0 0 0 0 0 0 -1.6101 1.8803 0.2820 C 0 0 0 0 0 0 -8.4620 9.3163 2.5401 H 0 0 0 0 0 0 -10.1547 9.7423 2.7657 H 0 0 0 0 0 0 -9.6869 8.0483 2.7842 H 0 0 0 0 0 0 -7.9075 7.0736 1.7239 H 0 0 0 0 0 0 -6.5616 6.1548 -2.2608 H 0 0 0 0 0 0 -8.1028 7.8227 -3.1852 H 0 0 0 0 0 0 -11.0267 9.8789 -3.3008 H 0 0 0 0 0 0 -10.1857 8.3766 -3.5779 H 0 0 0 0 0 0 -11.3278 8.7035 -0.4473 H 0 0 0 0 0 0 -14.6395 7.4592 -1.6803 H 0 0 0 0 0 0 -16.2826 6.3936 -0.1909 H 0 0 0 0 0 0 -15.7260 5.9412 2.1851 H 0 0 0 0 0 0 -11.8135 7.6386 1.5825 H 0 0 0 0 0 0 -6.2153 5.3845 1.4745 H 0 0 0 0 0 0 -4.6925 3.8494 1.2991 H 0 0 0 0 0 0 -4.5357 1.8709 2.0449 H 0 0 0 0 0 0 -3.1287 0.4003 3.4656 H 0 0 0 0 0 0 0.1140 0.7524 0.9370 H 0 0 0 0 0 0 -1.1411 2.2586 -0.6160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00799923 > -11.4533 > 9.32736e-05 > 1 > ZINC00799923-113 $$$$ ZINC00801801 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.0971 -1.9909 0.7942 C 0 0 0 0 0 0 1.8176 -0.8289 0.0279 O 0 0 0 0 0 0 0.6218 -0.1701 0.2326 C 0 0 0 0 0 0 -0.4167 -0.6998 1.0396 C 0 0 0 0 0 0 -1.6318 -0.0102 1.2012 C 0 0 0 0 0 0 -1.8408 1.2270 0.5541 C 0 0 0 0 0 0 -0.8098 1.7635 -0.2406 C 0 0 0 0 0 0 0.4120 1.0757 -0.4153 C 0 0 0 0 0 0 1.4769 1.7058 -1.2661 C 0 0 0 0 0 0 2.6341 1.8499 -0.8909 O 0 0 0 0 0 0 1.0835 2.1117 -2.4680 N 0 0 0 0 0 0 -3.0272 1.9945 0.6987 N 0 0 0 0 0 0 -4.2680 1.5762 1.0038 C 0 0 0 0 0 0 -4.5812 0.4031 1.1920 O 0 0 0 0 0 0 -5.3429 2.6577 1.0865 C 0 0 0 0 0 0 -6.5135 2.3639 0.1296 C 0 0 0 0 0 0 -7.3965 3.5251 -0.0130 N 0 0 0 0 0 0 -7.0978 4.5180 -0.8939 C 0 0 0 0 0 0 -6.0718 4.5391 -1.5773 O 0 0 0 0 0 0 -8.1147 5.6221 -0.9782 C 0 0 0 0 0 0 -7.9603 6.6773 -1.9048 C 0 0 0 0 0 0 -8.9295 7.6951 -1.9875 C 0 0 0 0 0 0 -10.0586 7.6589 -1.1483 C 0 0 0 0 0 0 -10.2165 6.6103 -0.2211 C 0 0 0 0 0 0 -9.2414 5.5904 -0.1208 C 0 0 0 0 0 0 -9.3686 4.4704 0.8425 C 0 0 0 0 0 0 -8.4867 3.5211 0.8405 N 0 0 0 0 0 0 -10.4576 4.3421 1.8244 C 0 0 0 0 0 0 -10.6345 5.3494 2.7953 C 0 0 0 0 0 0 -11.6770 5.2199 3.7347 C 0 0 0 0 0 0 -12.5236 4.0922 3.7002 C 0 0 0 0 0 0 -12.3312 3.0867 2.7300 C 0 0 0 0 0 0 -11.2921 3.2060 1.7855 C 0 0 0 0 0 0 2.0463 -1.7863 1.8645 H 0 0 0 0 0 0 1.4149 -2.8049 0.5463 H 0 0 0 0 0 0 3.1086 -2.3308 0.5722 H 0 0 0 0 0 0 -0.3110 -1.6445 1.5494 H 0 0 0 0 0 0 -2.3894 -0.4460 1.8357 H 0 0 0 0 0 0 -0.9459 2.7220 -0.7200 H 0 0 0 0 0 0 0.1427 1.9298 -2.7735 H 0 0 0 0 0 0 1.7770 2.5204 -3.0720 H 0 0 0 0 0 0 -2.9431 2.9752 0.4829 H 0 0 0 0 0 0 -5.7073 2.7152 2.1125 H 0 0 0 0 0 0 -4.9019 3.6283 0.8573 H 0 0 0 0 0 0 -6.1381 2.0628 -0.8512 H 0 0 0 0 0 0 -7.0793 1.5048 0.4954 H 0 0 0 0 0 0 -7.0984 6.7019 -2.5574 H 0 0 0 0 0 0 -8.8090 8.4991 -2.6998 H 0 0 0 0 0 0 -10.8071 8.4352 -1.2178 H 0 0 0 0 0 0 -11.0963 6.5979 0.4054 H 0 0 0 0 0 0 -9.9802 6.2091 2.8255 H 0 0 0 0 0 0 -11.8254 5.9832 4.4850 H 0 0 0 0 0 0 -13.3202 3.9951 4.4241 H 0 0 0 0 0 0 -12.9786 2.2218 2.7121 H 0 0 0 0 0 0 -11.1389 2.4347 1.0437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00801801 > 23.4185 > 0.000138948 > 1 > ZINC00801801-114 $$$$ ZINC00806045 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.5596 -6.5341 6.1816 C 0 0 0 0 0 0 -2.2996 -7.0857 5.5913 C 0 0 0 0 0 0 -1.6834 -6.8446 4.3841 C 0 0 0 0 0 0 -0.4887 -7.6422 4.3205 C 0 0 0 0 0 0 0.5519 -7.8421 3.3797 C 0 0 0 0 0 0 1.6145 -8.7311 3.6436 C 0 0 0 0 0 0 1.6618 -9.4427 4.8575 C 0 0 0 0 0 0 0.6434 -9.2650 5.8121 C 0 0 0 0 0 0 -0.4121 -8.3765 5.5411 C 0 0 0 0 0 0 -1.5238 -8.0099 6.2765 N 0 0 0 0 0 0 -1.7582 -8.3571 7.1938 H 0 0 0 0 0 0 -2.1248 -5.9410 3.3120 C 0 0 0 0 0 0 -3.1877 -5.2260 3.4094 N 0 0 0 0 0 0 -3.4947 -4.4347 2.3572 N 0 0 0 0 0 0 -4.5163 -3.5617 2.3416 C 0 0 0 0 0 0 -5.2991 -3.4187 3.2804 O 0 0 0 0 0 0 -4.7072 -2.7259 1.0730 C 0 0 0 0 0 0 -3.4024 -2.0927 0.7104 C 0 0 0 0 0 0 -2.4955 -2.7122 -0.0568 N 0 0 0 0 0 0 -1.3421 -1.9618 -0.2171 N 0 0 0 0 0 0 -1.4113 -0.7885 0.4249 C 0 0 0 0 0 0 -2.9224 -0.4935 1.2699 S 0 0 0 0 0 0 -0.3815 0.1799 0.4125 N 0 0 0 0 0 0 0.8915 0.0502 0.0106 C 0 0 0 0 0 0 1.4349 -1.0075 -0.2994 O 0 0 0 0 0 0 1.6908 1.3198 0.0884 C 0 0 0 0 0 0 1.1163 2.5688 -0.2502 C 0 0 0 0 0 0 1.8847 3.7479 -0.1799 C 0 0 0 0 0 0 3.2334 3.6883 0.2192 C 0 0 0 0 0 0 3.8174 2.4482 0.5394 C 0 0 0 0 0 0 3.0501 1.2689 0.4685 C 0 0 0 0 0 0 -4.4158 -6.7598 5.5448 H 0 0 0 0 0 0 -3.7595 -6.9478 7.1698 H 0 0 0 0 0 0 -3.4982 -5.4495 6.2790 H 0 0 0 0 0 0 0.5342 -7.3045 2.4441 H 0 0 0 0 0 0 2.3981 -8.8670 2.9108 H 0 0 0 0 0 0 2.4789 -10.1228 5.0548 H 0 0 0 0 0 0 0.6760 -9.8079 6.7443 H 0 0 0 0 0 0 -1.5096 -5.8917 2.4120 H 0 0 0 0 0 0 -2.8694 -4.4846 1.5622 H 0 0 0 0 0 0 -5.4571 -1.9528 1.2409 H 0 0 0 0 0 0 -5.0556 -3.3601 0.2578 H 0 0 0 0 0 0 -0.6244 1.0880 0.7679 H 0 0 0 0 0 0 0.0906 2.6346 -0.5830 H 0 0 0 0 0 0 1.4432 4.6991 -0.4410 H 0 0 0 0 0 0 3.8239 4.5919 0.2694 H 0 0 0 0 0 0 4.8558 2.3988 0.8345 H 0 0 0 0 0 0 3.5064 0.3176 0.7073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC00806045 > 2.36942 > 0.000108166 > 1 > ZINC00806045-115 $$$$ ZINC00806047 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.3275 5.0709 0.2715 C 0 0 0 0 0 0 3.1339 4.0855 0.8717 C 0 0 0 0 0 0 2.7672 2.7280 0.7877 C 0 0 0 0 0 0 1.5868 2.3446 0.1136 C 0 0 0 0 0 0 0.7913 3.3402 -0.5034 C 0 0 0 0 0 0 1.1591 4.6979 -0.4197 C 0 0 0 0 0 0 1.2174 0.8910 0.0278 C 0 0 0 0 0 0 2.0916 0.0284 -0.0170 O 0 0 0 0 0 0 -0.1000 0.6547 0.1139 N 0 0 0 0 0 0 -0.7878 -0.5768 0.0221 C 0 0 0 0 0 0 -0.2423 -1.7032 -0.4550 N 0 0 0 0 0 0 -1.1412 -2.7574 -0.4556 N 0 0 0 0 0 0 -2.3386 -2.4046 0.0310 C 0 0 0 0 0 0 -2.4751 -0.7103 0.4907 S 0 0 0 0 0 0 -3.4577 -3.3839 0.1854 C 0 0 0 0 0 0 -3.3330 -4.0645 1.5511 C 0 0 0 0 0 0 -4.3150 -4.1152 2.2909 O 0 0 0 0 0 0 -2.1391 -4.5930 1.8694 N 0 0 0 0 0 0 -1.8658 -5.1996 3.0462 N 0 0 0 0 0 0 -0.6534 -5.5745 3.2417 C 0 0 0 0 0 0 -0.2361 -6.2409 4.4799 C 0 0 0 0 0 0 1.0445 -6.6530 4.7377 C 0 0 0 0 0 0 1.0588 -7.2357 5.9962 N 0 0 0 0 0 0 1.8869 -7.6219 6.4248 H 0 0 0 0 0 0 -0.2008 -7.2096 6.5684 C 0 0 0 0 0 0 -1.0567 -6.5751 5.6171 C 0 0 0 0 0 0 -2.4189 -6.4273 5.9780 C 0 0 0 0 0 0 -2.9029 -6.8875 7.2201 C 0 0 0 0 0 0 -2.0334 -7.5093 8.1360 C 0 0 0 0 0 0 -0.6745 -7.6716 7.8091 C 0 0 0 0 0 0 2.6117 6.1117 0.3325 H 0 0 0 0 0 0 4.0373 4.3688 1.3926 H 0 0 0 0 0 0 3.3951 1.9742 1.2433 H 0 0 0 0 0 0 -0.0957 3.0743 -1.0599 H 0 0 0 0 0 0 0.5504 5.4547 -0.8935 H 0 0 0 0 0 0 -0.6671 1.4658 0.2890 H 0 0 0 0 0 0 -4.4135 -2.8654 0.1091 H 0 0 0 0 0 0 -3.4159 -4.1296 -0.6084 H 0 0 0 0 0 0 -1.3634 -4.4932 1.2264 H 0 0 0 0 0 0 0.1081 -5.4013 2.4792 H 0 0 0 0 0 0 1.9382 -6.5785 4.1329 H 0 0 0 0 0 0 -3.0982 -5.9515 5.2848 H 0 0 0 0 0 0 -3.9478 -6.7609 7.4680 H 0 0 0 0 0 0 -2.4104 -7.8601 9.0867 H 0 0 0 0 0 0 -0.0049 -8.1475 8.5086 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00806047 > 3.70947 > 0.000111696 > 1 > ZINC00806047-116 $$$$ ZINC00806243 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.2398 4.4537 -0.3393 C 0 0 0 0 0 0 3.8609 3.9201 -0.0093 C 0 0 0 0 0 0 3.6929 2.5695 0.3594 C 0 0 0 0 0 0 2.4104 2.0756 0.6664 C 0 0 0 0 0 0 1.2922 2.9292 0.6050 C 0 0 0 0 0 0 1.4512 4.2823 0.2344 C 0 0 0 0 0 0 2.7394 4.7725 -0.0735 C 0 0 0 0 0 0 0.3757 5.1040 0.1737 N 0 0 0 0 0 0 -0.3331 5.1718 -1.0371 C 0 0 0 0 0 0 -1.4175 5.9669 -1.1456 C 0 0 0 0 0 0 -1.8751 6.7701 -0.0137 C 0 0 0 0 0 0 -2.8638 7.4936 -0.1068 O 0 0 0 0 0 0 -1.1429 6.6787 1.1692 N 0 0 0 0 0 0 -0.1031 5.9022 1.2363 C 0 0 0 0 0 0 0.8976 5.7399 2.7584 S 0 0 0 0 0 0 0.0304 6.8814 3.8851 C 0 0 0 0 0 0 0.6243 6.9647 5.2922 C 0 0 0 0 0 0 0.3082 7.9075 6.0136 O 0 0 0 0 0 0 1.4687 5.9807 5.6524 N 0 0 0 0 0 0 2.1746 5.7807 6.8702 C 0 0 0 0 0 0 1.8412 6.4210 8.0883 C 0 0 0 0 0 0 2.5801 6.1566 9.2575 C 0 0 0 0 0 0 3.6547 5.2464 9.2280 C 0 0 0 0 0 0 4.3965 4.9800 10.3972 C 0 0 0 0 0 0 5.4683 4.0667 10.3605 C 0 0 0 0 0 0 5.8011 3.4175 9.1557 C 0 0 0 0 0 0 5.0629 3.6804 7.9850 C 0 0 0 0 0 0 3.9889 4.5944 8.0163 C 0 0 0 0 0 0 3.2464 4.8620 6.8480 C 0 0 0 0 0 0 0.0335 4.4445 -2.1603 N 0 0 0 0 0 0 5.4373 4.3533 -1.4067 H 0 0 0 0 0 0 5.3232 5.5077 -0.0721 H 0 0 0 0 0 0 6.0107 3.9082 0.2058 H 0 0 0 0 0 0 4.5459 1.9074 0.4092 H 0 0 0 0 0 0 2.2835 1.0410 0.9502 H 0 0 0 0 0 0 0.3093 2.5474 0.8413 H 0 0 0 0 0 0 2.8602 5.8084 -0.3573 H 0 0 0 0 0 0 -1.9721 6.0288 -2.0703 H 0 0 0 0 0 0 0.0337 7.8799 3.4466 H 0 0 0 0 0 0 -1.0127 6.5763 3.9710 H 0 0 0 0 0 0 1.6653 5.3213 4.9144 H 0 0 0 0 0 0 1.0176 7.1156 8.1553 H 0 0 0 0 0 0 2.3131 6.6567 10.1767 H 0 0 0 0 0 0 4.1472 5.4738 11.3251 H 0 0 0 0 0 0 6.0352 3.8646 11.2578 H 0 0 0 0 0 0 6.6236 2.7175 9.1293 H 0 0 0 0 0 0 5.3262 3.1779 7.0658 H 0 0 0 0 0 0 3.5093 4.3599 5.9286 H 0 0 0 0 0 0 0.8496 3.8468 -2.1506 H 0 0 0 0 0 0 -0.4584 4.5083 -3.0396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00806243 > 31.445 > 6.92713e-05 > 1 > ZINC00806243-117 $$$$ ZINC00808253 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2631 5.4643 0.3782 C 0 0 0 0 0 0 -2.3701 4.5240 1.5580 C 0 0 0 0 0 0 -1.9488 4.8971 2.8371 C 0 0 0 0 0 0 -2.1123 3.9291 3.8268 C 0 0 0 0 0 0 -2.6353 2.7236 3.5863 N 0 0 0 0 0 0 -3.0092 2.4601 2.3355 C 0 0 0 0 0 0 -2.8958 3.3153 1.3178 N 0 0 0 0 0 0 -3.5913 1.1241 2.0576 C 0 0 0 0 0 0 -4.0188 0.7764 0.7525 C 0 0 0 0 0 0 -4.5721 -0.4924 0.4873 C 0 0 0 0 0 0 -4.7059 -1.4333 1.5249 C 0 0 0 0 0 0 -4.2863 -1.1045 2.8271 C 0 0 0 0 0 0 -3.7334 0.1646 3.0908 C 0 0 0 0 0 0 -1.6308 4.2464 5.4899 S 0 0 0 0 0 0 -2.0225 2.7153 6.4012 C 0 0 0 0 0 0 -1.6885 2.7494 7.8908 C 0 0 0 0 0 0 -1.7947 1.7170 8.5481 O 0 0 0 0 0 0 -1.2818 3.9292 8.3915 N 0 0 0 0 0 0 -0.9032 4.2705 9.7171 C 0 0 0 0 0 0 -0.1296 5.4404 9.8870 C 0 0 0 0 0 0 0.2708 5.8503 11.1743 C 0 0 0 0 0 0 -0.1131 5.0958 12.2975 C 0 0 0 0 0 0 -0.8938 3.9348 12.1462 C 0 0 0 0 0 0 -1.2921 3.5243 10.8581 C 0 0 0 0 0 0 0.4158 5.6260 13.9238 S 0 0 0 0 0 0 0.2095 7.0734 14.0582 O 0 0 0 0 0 0 -0.0991 4.6819 14.9238 O 0 0 0 0 0 0 2.0949 5.3774 13.8647 N 0 0 0 0 0 0 -2.0028 4.9151 -0.5272 H 0 0 0 0 0 0 -1.4972 6.2207 0.5483 H 0 0 0 0 0 0 -3.2160 5.9665 0.2126 H 0 0 0 0 0 0 -1.5255 5.8660 3.0540 H 0 0 0 0 0 0 -3.9231 1.4874 -0.0554 H 0 0 0 0 0 0 -4.8934 -0.7419 -0.5136 H 0 0 0 0 0 0 -5.1300 -2.4064 1.3223 H 0 0 0 0 0 0 -4.3877 -1.8250 3.6260 H 0 0 0 0 0 0 -3.4166 0.3989 4.0966 H 0 0 0 0 0 0 -3.0855 2.4997 6.2906 H 0 0 0 0 0 0 -1.4827 1.8857 5.9435 H 0 0 0 0 0 0 -1.1865 4.6512 7.6914 H 0 0 0 0 0 0 0.1701 6.0300 9.0326 H 0 0 0 0 0 0 0.8681 6.7399 11.3142 H 0 0 0 0 0 0 -1.1886 3.3661 13.0162 H 0 0 0 0 0 0 -1.9029 2.6378 10.7710 H 0 0 0 0 0 0 2.2760 4.3783 13.9289 H 0 0 0 0 0 0 2.5124 5.8666 14.6531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00808253 > -137.227 > 0.000106389 > 1 > ZINC00808253-118 $$$$ ZINC00818686 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.8058 -0.4267 12.3248 C 0 0 0 0 0 0 6.8146 -1.6458 13.1982 C 0 0 0 0 0 0 6.8272 -3.0193 12.8046 C 0 0 0 0 0 0 6.8223 -3.6621 13.9973 C 0 0 0 0 0 0 6.8070 -2.7572 15.0204 N 0 0 0 0 0 0 6.7974 -2.9629 16.0097 H 0 0 0 0 0 0 6.8031 -1.4986 14.5250 N 0 0 0 0 0 0 6.8204 -5.0122 14.1117 O 0 0 0 0 0 0 6.7169 -5.7671 12.9606 C 0 0 0 0 0 0 6.7021 -5.2098 11.7181 C 0 0 0 0 0 0 6.8485 -3.7066 11.4686 C 0 0 1 0 0 0 7.8262 -3.5683 11.0060 H 0 0 0 0 0 0 5.7896 -3.1441 10.5292 C 0 0 0 0 0 0 6.1569 -2.6196 9.2733 C 0 0 0 0 0 0 5.1747 -2.1002 8.4087 C 0 0 0 0 0 0 3.8155 -2.0929 8.7791 C 0 0 0 0 0 0 3.4496 -2.6195 10.0426 C 0 0 0 0 0 0 4.4306 -3.1411 10.9076 C 0 0 0 0 0 0 2.9250 -1.5649 7.8708 O 0 0 0 0 0 0 1.5403 -1.5433 8.2211 C 0 0 0 0 0 0 0.7266 -0.9282 7.0798 C 0 0 0 0 0 0 -0.4803 -0.7522 7.2303 O 0 0 0 0 0 0 1.4209 -0.6159 5.9721 N 0 0 0 0 0 0 0.9962 -0.0380 4.7447 C 0 0 0 0 0 0 -0.3583 0.1613 4.3880 C 0 0 0 0 0 0 -0.6878 0.7338 3.1447 C 0 0 0 0 0 0 0.3144 1.1152 2.2327 C 0 0 0 0 0 0 1.6697 0.9103 2.5877 C 0 0 0 0 0 0 2.0024 0.3377 3.8306 C 0 0 0 0 0 0 -0.1022 1.6670 1.0413 O 0 0 0 0 0 0 0.8875 2.0644 0.1040 C 0 0 0 0 0 0 6.5854 -6.0194 10.5466 C 0 0 0 0 0 0 6.5145 -6.7108 9.6193 N 0 0 0 0 0 0 6.6220 -7.1200 13.2391 N 0 0 0 0 0 0 7.5185 -0.5266 11.5069 H 0 0 0 0 0 0 5.8190 -0.2712 11.8888 H 0 0 0 0 0 0 7.0676 0.4705 12.8862 H 0 0 0 0 0 0 7.1916 -2.6130 8.9622 H 0 0 0 0 0 0 5.4679 -1.7033 7.4479 H 0 0 0 0 0 0 2.4234 -2.6357 10.3765 H 0 0 0 0 0 0 4.1365 -3.5334 11.8711 H 0 0 0 0 0 0 1.3799 -0.9485 9.1216 H 0 0 0 0 0 0 1.1715 -2.5541 8.4015 H 0 0 0 0 0 0 2.4072 -0.8121 6.0660 H 0 0 0 0 0 0 -1.1677 -0.1187 5.0443 H 0 0 0 0 0 0 -1.7260 0.8815 2.8860 H 0 0 0 0 0 0 2.4745 1.1836 1.9233 H 0 0 0 0 0 0 3.0444 0.1929 4.0750 H 0 0 0 0 0 0 1.4907 1.2162 -0.2224 H 0 0 0 0 0 0 1.5394 2.8360 0.5157 H 0 0 0 0 0 0 0.4007 2.4809 -0.7778 H 0 0 0 0 0 0 6.5228 -7.8307 12.5246 H 0 0 0 0 0 0 6.6301 -7.4609 14.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818686 > 11_R_3_10_13_12 > 41.9981 > 5.65591e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818686-119 $$$$ ZINC00818686 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.2994 -1.6510 11.1813 C 0 0 0 0 0 0 7.6334 -2.0911 12.4419 C 0 0 0 0 0 0 6.7679 -3.1189 12.6968 C 0 0 0 0 0 0 6.4942 -3.0032 14.0766 C 0 0 0 0 0 0 7.1150 -1.9981 14.6649 N 0 0 0 0 0 0 8.3970 -0.6310 13.7969 H 0 0 0 0 0 0 7.8126 -1.4436 13.6496 N 0 0 0 0 0 0 5.6551 -3.8219 14.7832 O 0 0 0 0 0 0 4.9411 -4.7480 14.0469 C 0 0 0 0 0 0 5.1151 -4.9394 12.7069 C 0 0 0 0 0 0 6.1563 -4.2012 11.8552 C 0 0 1 0 0 0 6.9189 -4.9403 11.6081 H 0 0 0 0 0 0 5.5921 -3.6437 10.5543 C 0 0 0 0 0 0 6.0736 -4.1042 9.3117 C 0 0 0 0 0 0 5.5525 -3.5867 8.1098 C 0 0 0 0 0 0 4.5391 -2.5965 8.1340 C 0 0 0 0 0 0 4.0644 -2.1415 9.3798 C 0 0 0 0 0 0 4.5835 -2.6582 10.5817 C 0 0 0 0 0 0 3.9741 -2.0361 7.0100 O 0 0 0 0 0 0 4.4445 -2.4693 5.7329 C 0 0 0 0 0 0 3.6955 -1.7242 4.6255 C 0 0 0 0 0 0 4.0526 -1.8672 3.4583 O 0 0 0 0 0 0 2.6792 -0.9445 5.0326 N 0 0 0 0 0 0 1.7870 -0.1243 4.2897 C 0 0 0 0 0 0 1.6858 -0.1380 2.8785 C 0 0 0 0 0 0 0.7652 0.7031 2.2249 C 0 0 0 0 0 0 -0.0725 1.5679 2.9543 C 0 0 0 0 0 0 0.0247 1.5768 4.3669 C 0 0 0 0 0 0 0.9445 0.7364 5.0235 C 0 0 0 0 0 0 -0.9414 2.3538 2.2300 O 0 0 0 0 0 0 -1.7976 3.2366 2.9397 C 0 0 0 0 0 0 4.3341 -5.9064 12.0016 C 0 0 0 0 0 0 3.7003 -6.7157 11.4663 N 0 0 0 0 0 0 4.0337 -5.4331 14.8394 N 0 0 0 0 0 0 9.1547 -1.0065 11.3841 H 0 0 0 0 0 0 8.6543 -2.5105 10.6126 H 0 0 0 0 0 0 7.6000 -1.1011 10.5509 H 0 0 0 0 0 0 6.8447 -4.8599 9.2700 H 0 0 0 0 0 0 5.9484 -3.9708 7.1821 H 0 0 0 0 0 0 3.2929 -1.3865 9.4151 H 0 0 0 0 0 0 4.2092 -2.2907 11.5270 H 0 0 0 0 0 0 4.2776 -3.5395 5.6023 H 0 0 0 0 0 0 5.5115 -2.2679 5.6266 H 0 0 0 0 0 0 2.5747 -0.9374 6.0371 H 0 0 0 0 0 0 2.2970 -0.7863 2.2699 H 0 0 0 0 0 0 0.6996 0.6833 1.1471 H 0 0 0 0 0 0 -0.5963 2.2195 4.9712 H 0 0 0 0 0 0 0.9970 0.7638 6.1019 H 0 0 0 0 0 0 -1.2280 3.9688 3.5136 H 0 0 0 0 0 0 -2.4657 2.6921 3.6083 H 0 0 0 0 0 0 -2.4171 3.7846 2.2298 H 0 0 0 0 0 0 3.4025 -6.1424 14.4887 H 0 0 0 0 0 0 3.9523 -5.2258 15.8263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818686 > 11_R_3_10_13_12 > 48.8509 > 0.000103709 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818686-120 $$$$ ZINC00818687 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.1006 5.1618 -1.7662 C 0 0 0 0 0 0 4.5804 4.9391 -1.6673 C 0 0 0 0 0 0 5.3059 4.2310 -0.6604 C 0 0 0 0 0 0 6.5858 4.3498 -1.0884 C 0 0 0 0 0 0 6.6294 5.0651 -2.2513 N 0 0 0 0 0 0 7.4538 5.2991 -2.7869 H 0 0 0 0 0 0 5.3801 5.4349 -2.6143 N 0 0 0 0 0 0 7.6403 3.8089 -0.4316 O 0 0 0 0 0 0 7.3892 3.0156 0.6699 C 0 0 0 0 0 0 6.1350 2.8271 1.1660 C 0 0 0 0 0 0 4.8914 3.5093 0.5907 C 0 0 2 0 0 0 4.5690 4.2355 1.3375 H 0 0 0 0 0 0 3.7402 2.5464 0.3300 C 0 0 0 0 0 0 2.5382 2.6587 1.0580 C 0 0 0 0 0 0 1.4769 1.7667 0.8133 C 0 0 0 0 0 0 1.5933 0.7526 -0.1579 C 0 0 0 0 0 0 2.8022 0.6432 -0.8887 C 0 0 0 0 0 0 3.8654 1.5333 -0.6437 C 0 0 0 0 0 0 0.5047 -0.0733 -0.3298 O 0 0 0 0 0 0 0.5910 -1.1032 -1.3158 C 0 0 0 0 0 0 -0.7135 -1.9036 -1.3448 C 0 0 0 0 0 0 -0.8331 -2.8281 -2.1458 O 0 0 0 0 0 0 -1.6493 -1.5257 -0.4572 N 0 0 0 0 0 0 -2.9495 -2.0434 -0.2091 C 0 0 0 0 0 0 -3.6112 -1.5906 0.9511 C 0 0 0 0 0 0 -4.9064 -2.0456 1.2658 C 0 0 0 0 0 0 -5.5695 -2.9642 0.4164 C 0 0 0 0 0 0 -4.9094 -3.4082 -0.7450 C 0 0 0 0 0 0 -3.6145 -2.9555 -1.0619 C 0 0 0 0 0 0 -6.8337 -3.4611 0.6450 O 0 0 0 0 0 0 -7.5184 -3.0393 1.8151 C 0 0 0 0 0 0 5.9082 1.9925 2.3035 C 0 0 0 0 0 0 5.7671 1.3285 3.2426 N 0 0 0 0 0 0 8.5490 2.4505 1.1723 N 0 0 0 0 0 0 2.6824 5.4443 -0.8007 H 0 0 0 0 0 0 2.8610 5.9533 -2.4767 H 0 0 0 0 0 0 2.5946 4.2541 -2.0949 H 0 0 0 0 0 0 2.4208 3.4261 1.8094 H 0 0 0 0 0 0 0.5616 1.8611 1.3788 H 0 0 0 0 0 0 2.9429 -0.1137 -1.6451 H 0 0 0 0 0 0 4.7791 1.4410 -1.2140 H 0 0 0 0 0 0 0.7580 -0.6764 -2.3059 H 0 0 0 0 0 0 1.4102 -1.7872 -1.0890 H 0 0 0 0 0 0 -1.3392 -0.7682 0.1344 H 0 0 0 0 0 0 -3.1289 -0.8902 1.6170 H 0 0 0 0 0 0 -5.3699 -1.6736 2.1661 H 0 0 0 0 0 0 -5.4046 -4.1061 -1.4040 H 0 0 0 0 0 0 -3.1590 -3.3216 -1.9691 H 0 0 0 0 0 0 -8.4946 -3.5226 1.8541 H 0 0 0 0 0 0 -6.9752 -3.3207 2.7182 H 0 0 0 0 0 0 -7.6845 -1.9612 1.8128 H 0 0 0 0 0 0 9.4472 2.6288 0.7435 H 0 0 0 0 0 0 8.5648 1.8249 1.9685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818687 > 11_S_3_10_13_12 > 41.9879 > 7.34885e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818687-121 $$$$ ZINC00818687 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.1368 5.1202 -1.9615 C 0 0 0 0 0 0 4.5957 4.9035 -1.7362 C 0 0 0 0 0 0 5.2723 4.2784 -0.7253 C 0 0 0 0 0 0 6.6295 4.4014 -1.0929 C 0 0 0 0 0 0 6.8216 5.0394 -2.2321 N 0 0 0 0 0 0 5.3860 5.8420 -3.4815 H 0 0 0 0 0 0 5.5635 5.3430 -2.6194 N 0 0 0 0 0 0 7.6860 3.9057 -0.3777 O 0 0 0 0 0 0 7.3702 3.1266 0.7191 C 0 0 0 0 0 0 6.0936 2.9296 1.1595 C 0 0 0 0 0 0 4.8531 3.5853 0.5388 C 0 0 2 0 0 0 4.5138 4.3280 1.2614 H 0 0 0 0 0 0 3.7119 2.6076 0.2875 C 0 0 0 0 0 0 2.4875 2.7485 0.9719 C 0 0 0 0 0 0 1.4365 1.8421 0.7354 C 0 0 0 0 0 0 1.5857 0.7854 -0.1844 C 0 0 0 0 0 0 2.8171 0.6472 -0.8715 C 0 0 0 0 0 0 3.8699 1.5517 -0.6346 C 0 0 0 0 0 0 0.5052 -0.0519 -0.3518 O 0 0 0 0 0 0 0.6190 -1.1161 -1.2976 C 0 0 0 0 0 0 -0.6843 -1.9179 -1.3347 C 0 0 0 0 0 0 -0.8036 -2.8328 -2.1465 O 0 0 0 0 0 0 -1.6193 -1.5525 -0.4409 N 0 0 0 0 0 0 -2.9178 -2.0762 -0.1966 C 0 0 0 0 0 0 -3.5778 -1.6400 0.9710 C 0 0 0 0 0 0 -4.8712 -2.1019 1.2826 C 0 0 0 0 0 0 -5.5344 -3.0108 0.4228 C 0 0 0 0 0 0 -4.8761 -3.4381 -0.7459 C 0 0 0 0 0 0 -3.5828 -2.9785 -1.0597 C 0 0 0 0 0 0 -6.7970 -3.5133 0.6477 O 0 0 0 0 0 0 -7.4782 -3.1120 1.8271 C 0 0 0 0 0 0 5.8341 2.1016 2.2952 C 0 0 0 0 0 0 5.6613 1.4443 3.2340 N 0 0 0 0 0 0 8.5055 2.5746 1.2909 N 0 0 0 0 0 0 2.6350 5.3693 -1.0263 H 0 0 0 0 0 0 2.9568 5.9327 -2.6654 H 0 0 0 0 0 0 2.6722 4.2166 -2.3573 H 0 0 0 0 0 0 2.3455 3.5485 1.6840 H 0 0 0 0 0 0 0.5040 1.9582 1.2678 H 0 0 0 0 0 0 2.9841 -0.1442 -1.5862 H 0 0 0 0 0 0 4.8022 1.4364 -1.1698 H 0 0 0 0 0 0 0.8146 -0.7246 -2.2971 H 0 0 0 0 0 0 1.4309 -1.7914 -1.0235 H 0 0 0 0 0 0 -1.3111 -0.7997 0.1576 H 0 0 0 0 0 0 -3.0954 -0.9476 1.6451 H 0 0 0 0 0 0 -5.3335 -1.7429 2.1889 H 0 0 0 0 0 0 -5.3713 -4.1284 -1.4128 H 0 0 0 0 0 0 -3.1286 -3.3319 -1.9726 H 0 0 0 0 0 0 -8.4526 -3.5989 1.8626 H 0 0 0 0 0 0 -6.9302 -3.4055 2.7234 H 0 0 0 0 0 0 -7.6476 -2.0345 1.8423 H 0 0 0 0 0 0 9.4195 2.7510 0.8945 H 0 0 0 0 0 0 8.4887 1.9521 2.0890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818687 > 11_S_3_10_13_12 > 48.8471 > 5.97684e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818687-122 $$$$ ZINC00818688 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 11.5563 -3.0112 1.6301 C 0 0 0 0 0 0 10.1774 -2.3548 1.5427 C 0 0 0 0 0 0 10.2297 -1.3365 0.5545 O 0 0 0 0 0 0 9.0896 -0.6031 0.3089 C 0 0 0 0 0 0 9.1779 0.4034 -0.6714 C 0 0 0 0 0 0 8.0655 1.2048 -0.9915 C 0 0 0 0 0 0 6.8324 1.0120 -0.3253 C 0 0 0 0 0 0 6.7390 0.0003 0.6529 C 0 0 0 0 0 0 7.8536 -0.7996 0.9712 C 0 0 0 0 0 0 5.6569 1.7660 -0.5901 N 0 0 0 0 0 0 5.4752 2.8735 -1.3297 C 0 0 0 0 0 0 6.3595 3.4655 -1.9442 O 0 0 0 0 0 0 4.0432 3.4122 -1.3771 C 0 0 0 0 0 0 3.1845 2.5722 -0.6044 O 0 0 0 0 0 0 1.8490 2.9005 -0.5320 C 0 0 0 0 0 0 1.0251 2.0525 0.2339 C 0 0 0 0 0 0 -0.3524 2.3104 0.3643 C 0 0 0 0 0 0 -0.9299 3.4269 -0.2754 C 0 0 0 0 0 0 -0.1126 4.2804 -1.0446 C 0 0 0 0 0 0 1.2660 4.0219 -1.1728 C 0 0 0 0 0 0 -2.4211 3.7060 -0.1382 C 0 0 1 0 0 0 -2.6630 4.5820 -0.7406 H 0 0 0 0 0 0 -3.2495 2.5399 -0.5990 C 0 0 0 0 0 0 -3.2266 1.7264 -1.7734 C 0 0 0 0 0 0 -4.1758 0.7878 -1.7586 N 0 0 0 0 0 0 -4.8306 0.9656 -0.5886 N 0 0 0 0 0 0 -5.6091 0.3911 -0.2968 H 0 0 0 0 0 0 -4.2804 2.0084 0.1012 C 0 0 0 0 0 0 -4.6676 2.4690 1.3151 O 0 0 0 0 0 0 -3.9098 3.4556 1.9135 C 0 0 0 0 0 0 -2.8479 4.0406 1.2933 C 0 0 0 0 0 0 -2.0773 5.0521 1.9451 C 0 0 0 0 0 0 -1.4923 5.8857 2.4980 N 0 0 0 0 0 0 -4.3584 3.7459 3.1908 N 0 0 0 0 0 0 -2.2962 1.8103 -2.9467 C 0 0 0 0 0 0 11.8400 -3.4497 0.6732 H 0 0 0 0 0 0 12.3184 -2.2810 1.9028 H 0 0 0 0 0 0 11.5660 -3.8031 2.3790 H 0 0 0 0 0 0 9.9107 -1.9314 2.5124 H 0 0 0 0 0 0 9.4304 -3.1046 1.2779 H 0 0 0 0 0 0 10.1136 0.5623 -1.1868 H 0 0 0 0 0 0 8.1885 1.9560 -1.7563 H 0 0 0 0 0 0 5.8088 -0.1716 1.1741 H 0 0 0 0 0 0 7.7334 -1.5584 1.7285 H 0 0 0 0 0 0 4.8061 1.4556 -0.1429 H 0 0 0 0 0 0 3.7192 3.4417 -2.4185 H 0 0 0 0 0 0 4.0433 4.4299 -0.9837 H 0 0 0 0 0 0 1.4539 1.1924 0.7266 H 0 0 0 0 0 0 -0.9673 1.6427 0.9512 H 0 0 0 0 0 0 -0.5356 5.1417 -1.5415 H 0 0 0 0 0 0 1.8533 4.7032 -1.7693 H 0 0 0 0 0 0 -3.9237 4.4362 3.7908 H 0 0 0 0 0 0 -5.1546 3.2660 3.5883 H 0 0 0 0 0 0 -2.1591 2.8436 -3.2637 H 0 0 0 0 0 0 -1.3159 1.4078 -2.6919 H 0 0 0 0 0 0 -2.6759 1.2484 -3.8005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818688 > 21_R_23_31_18_22 > 40.32 > 0.000113569 > 1 > 21_R_23_31_18_22 > 21_R_23_31_18_22 > ZINC00818688-123 $$$$ ZINC00818688 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 11.5865 -2.9899 1.5852 C 0 0 0 0 0 0 10.2104 -2.3248 1.5224 C 0 0 0 0 0 0 10.2469 -1.3173 0.5225 O 0 0 0 0 0 0 9.1072 -0.5767 0.2972 C 0 0 0 0 0 0 9.1814 0.4222 -0.6920 C 0 0 0 0 0 0 8.0684 1.2301 -0.9929 C 0 0 0 0 0 0 6.8491 1.0517 -0.2978 C 0 0 0 0 0 0 6.7696 0.0473 0.6890 C 0 0 0 0 0 0 7.8848 -0.7590 0.9882 C 0 0 0 0 0 0 5.6739 1.8129 -0.5426 N 0 0 0 0 0 0 5.4882 2.9240 -1.2758 C 0 0 0 0 0 0 6.3673 3.5128 -1.9008 O 0 0 0 0 0 0 4.0595 3.4728 -1.2992 C 0 0 0 0 0 0 3.1928 2.5960 -0.5781 O 0 0 0 0 0 0 1.8580 2.9248 -0.4972 C 0 0 0 0 0 0 1.0236 2.0325 0.2043 C 0 0 0 0 0 0 -0.3540 2.2875 0.3383 C 0 0 0 0 0 0 -0.9207 3.4464 -0.2318 C 0 0 0 0 0 0 -0.0930 4.3445 -0.9364 C 0 0 0 0 0 0 1.2856 4.0883 -1.0689 C 0 0 0 0 0 0 -2.4125 3.7214 -0.0896 C 0 0 1 0 0 0 -2.6381 4.6570 -0.6020 H 0 0 0 0 0 0 -3.2341 2.6168 -0.6883 C 0 0 0 0 0 0 -3.1929 1.9368 -1.8742 C 0 0 0 0 0 0 -4.2348 1.0302 -1.8229 N 0 0 0 0 0 0 -4.9439 1.0913 -0.6747 N 0 0 0 0 0 0 -4.4718 0.3693 -2.5513 H 0 0 0 0 0 0 -4.3308 2.0489 -0.0047 C 0 0 0 0 0 0 -4.7505 2.4114 1.2467 O 0 0 0 0 0 0 -3.9526 3.3159 1.9212 C 0 0 0 0 0 0 -2.8624 3.9189 1.3641 C 0 0 0 0 0 0 -2.0709 4.8365 2.1218 C 0 0 0 0 0 0 -1.4659 5.5932 2.7579 N 0 0 0 0 0 0 -4.3967 3.5124 3.2191 N 0 0 0 0 0 0 -2.2714 2.0450 -3.0426 C 0 0 0 0 0 0 11.8454 -3.4402 0.6268 H 0 0 0 0 0 0 12.3595 -2.2622 1.8328 H 0 0 0 0 0 0 11.6080 -3.7740 2.3420 H 0 0 0 0 0 0 9.9687 -1.8897 2.4933 H 0 0 0 0 0 0 9.4526 -3.0722 1.2825 H 0 0 0 0 0 0 10.1066 0.5702 -1.2292 H 0 0 0 0 0 0 8.1796 1.9750 -1.7657 H 0 0 0 0 0 0 5.8500 -0.1136 1.2321 H 0 0 0 0 0 0 7.7758 -1.5116 1.7533 H 0 0 0 0 0 0 4.8282 1.5051 -0.0842 H 0 0 0 0 0 0 3.7397 3.5626 -2.3385 H 0 0 0 0 0 0 4.0644 4.4667 -0.8494 H 0 0 0 0 0 0 1.4444 1.1407 0.6449 H 0 0 0 0 0 0 -0.9774 1.5864 0.8756 H 0 0 0 0 0 0 -0.5081 5.2387 -1.3787 H 0 0 0 0 0 0 1.8815 4.8048 -1.6134 H 0 0 0 0 0 0 -3.9406 4.1243 3.8841 H 0 0 0 0 0 0 -5.2080 3.0176 3.5665 H 0 0 0 0 0 0 -2.0587 3.0896 -3.2703 H 0 0 0 0 0 0 -1.3229 1.5514 -2.8290 H 0 0 0 0 0 0 -2.7001 1.5879 -3.9345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818688 > 21_R_23_31_18_22 > 47.1435 > 4.58419e-05 > 1 > 21_R_23_31_18_22 > 21_R_23_31_18_22 > ZINC00818688-124 $$$$ ZINC00818689 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.7329 -4.1105 1.7766 C 0 0 0 0 0 0 -7.3833 -3.3909 1.7576 C 0 0 0 0 0 0 -6.7200 -3.7183 0.5455 O 0 0 0 0 0 0 -5.4718 -3.1819 0.3165 C 0 0 0 0 0 0 -4.8376 -3.5354 -0.8896 C 0 0 0 0 0 0 -3.5607 -3.0374 -1.2116 C 0 0 0 0 0 0 -2.8879 -2.1702 -0.3190 C 0 0 0 0 0 0 -3.5236 -1.8080 0.8866 C 0 0 0 0 0 0 -4.8007 -2.3082 1.2062 C 0 0 0 0 0 0 -1.6046 -1.6121 -0.5679 N 0 0 0 0 0 0 -0.6893 -1.9102 -1.5058 C 0 0 0 0 0 0 -0.8161 -2.7804 -2.3643 O 0 0 0 0 0 0 0.6014 -1.0885 -1.4588 C 0 0 0 0 0 0 0.5262 -0.1295 -0.4028 O 0 0 0 0 0 0 1.6047 0.7039 -0.2057 C 0 0 0 0 0 0 2.7934 0.6676 -0.9759 C 0 0 0 0 0 0 3.8476 1.5595 -0.7008 C 0 0 0 0 0 0 3.7334 2.5018 0.3428 C 0 0 0 0 0 0 2.5515 2.5413 1.1102 C 0 0 0 0 0 0 1.4992 1.6474 0.8352 C 0 0 0 0 0 0 4.8747 3.4671 0.6361 C 0 0 2 0 0 0 4.5619 4.1346 1.4395 H 0 0 0 0 0 0 5.2393 4.2800 -0.5740 C 0 0 0 0 0 0 4.4721 5.0402 -1.5094 C 0 0 0 0 0 0 5.2347 5.6145 -2.4426 N 0 0 0 0 0 0 6.5005 5.2453 -2.1412 N 0 0 0 0 0 0 7.3044 5.5309 -2.6828 H 0 0 0 0 0 0 6.5038 4.4521 -1.0291 C 0 0 0 0 0 0 7.5865 3.8886 -0.4410 O 0 0 0 0 0 0 7.3820 3.0178 0.6105 C 0 0 0 0 0 0 6.1466 2.7718 1.1280 C 0 0 0 0 0 0 5.9681 1.8580 2.2119 C 0 0 0 0 0 0 5.8667 1.1293 3.1072 N 0 0 0 0 0 0 8.5659 2.4426 1.0401 N 0 0 0 0 0 0 2.9864 5.2403 -1.5509 C 0 0 0 0 0 0 -8.5988 -5.1908 1.7177 H 0 0 0 0 0 0 -9.2816 -3.8892 2.6920 H 0 0 0 0 0 0 -9.3498 -3.8034 0.9319 H 0 0 0 0 0 0 -6.7873 -3.7064 2.6154 H 0 0 0 0 0 0 -7.5412 -2.3135 1.8264 H 0 0 0 0 0 0 -5.3393 -4.1980 -1.5793 H 0 0 0 0 0 0 -3.1253 -3.3341 -2.1533 H 0 0 0 0 0 0 -3.0348 -1.1438 1.5840 H 0 0 0 0 0 0 -5.2443 -2.0055 2.1418 H 0 0 0 0 0 0 -1.2904 -0.8904 0.0651 H 0 0 0 0 0 0 0.7319 -0.5925 -2.4218 H 0 0 0 0 0 0 1.4386 -1.7703 -1.3022 H 0 0 0 0 0 0 2.9250 -0.0336 -1.7858 H 0 0 0 0 0 0 4.7456 1.5238 -1.3015 H 0 0 0 0 0 0 2.4428 3.2538 1.9152 H 0 0 0 0 0 0 0.5993 1.6856 1.4314 H 0 0 0 0 0 0 9.4477 2.6669 0.5992 H 0 0 0 0 0 0 8.6162 1.7650 1.7910 H 0 0 0 0 0 0 2.5921 5.4488 -0.5569 H 0 0 0 0 0 0 2.7120 6.0731 -2.1989 H 0 0 0 0 0 0 2.4868 4.3472 -1.9261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818689 > 21_S_23_31_18_22 > 40.2831 > 9.09482e-05 > 1 > 21_S_23_31_18_22 > 21_S_23_31_18_22 > ZINC00818689-125 $$$$ ZINC00818689 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.7010 -4.1605 1.7805 C 0 0 0 0 0 0 -7.3528 -3.4380 1.7658 C 0 0 0 0 0 0 -6.6894 -3.7557 0.5512 O 0 0 0 0 0 0 -5.4414 -3.2172 0.3263 C 0 0 0 0 0 0 -4.8054 -3.5646 -0.8806 C 0 0 0 0 0 0 -3.5285 -3.0641 -1.1986 C 0 0 0 0 0 0 -2.8576 -2.2004 -0.3012 C 0 0 0 0 0 0 -3.4953 -1.8442 0.9052 C 0 0 0 0 0 0 -4.7724 -2.3470 1.2208 C 0 0 0 0 0 0 -1.5746 -1.6399 -0.5458 N 0 0 0 0 0 0 -0.6573 -1.9340 -1.4832 C 0 0 0 0 0 0 -0.7820 -2.8011 -2.3451 O 0 0 0 0 0 0 0.6331 -1.1124 -1.4303 C 0 0 0 0 0 0 0.5260 -0.1086 -0.4198 O 0 0 0 0 0 0 1.5963 0.7368 -0.2294 C 0 0 0 0 0 0 2.8118 0.6621 -0.9538 C 0 0 0 0 0 0 3.8550 1.5700 -0.6893 C 0 0 0 0 0 0 3.7033 2.5661 0.2980 C 0 0 0 0 0 0 2.4948 2.6438 1.0198 C 0 0 0 0 0 0 1.4533 1.7341 0.7555 C 0 0 0 0 0 0 4.8340 3.5479 0.5790 C 0 0 2 0 0 0 4.5013 4.2397 1.3533 H 0 0 0 0 0 0 5.2083 4.3228 -0.6512 C 0 0 0 0 0 0 4.4951 4.9948 -1.6052 C 0 0 0 0 0 0 5.4319 5.5038 -2.4845 N 0 0 0 0 0 0 6.7046 5.2005 -2.1482 N 0 0 0 0 0 0 5.2235 6.0503 -3.3100 H 0 0 0 0 0 0 6.5531 4.4916 -1.0453 C 0 0 0 0 0 0 7.6362 3.9737 -0.3878 O 0 0 0 0 0 0 7.3624 3.1251 0.6680 C 0 0 0 0 0 0 6.1013 2.8792 1.1279 C 0 0 0 0 0 0 5.8855 1.9805 2.2181 C 0 0 0 0 0 0 5.7484 1.2656 3.1200 N 0 0 0 0 0 0 8.5214 2.5610 1.1769 N 0 0 0 0 0 0 3.0273 5.1981 -1.7800 C 0 0 0 0 0 0 -8.5647 -5.2401 1.7143 H 0 0 0 0 0 0 -9.2497 -3.9465 2.6976 H 0 0 0 0 0 0 -9.3190 -3.8489 0.9383 H 0 0 0 0 0 0 -6.7558 -3.7581 2.6212 H 0 0 0 0 0 0 -7.5129 -2.3614 1.8420 H 0 0 0 0 0 0 -5.3055 -4.2248 -1.5738 H 0 0 0 0 0 0 -3.0915 -3.3564 -2.1409 H 0 0 0 0 0 0 -3.0080 -1.1828 1.6064 H 0 0 0 0 0 0 -5.2175 -2.0490 2.1572 H 0 0 0 0 0 0 -1.2636 -0.9185 0.0888 H 0 0 0 0 0 0 0.7964 -0.6587 -2.4090 H 0 0 0 0 0 0 1.4629 -1.7880 -1.2171 H 0 0 0 0 0 0 2.9734 -0.0822 -1.7186 H 0 0 0 0 0 0 4.7750 1.5037 -1.2535 H 0 0 0 0 0 0 2.3579 3.3973 1.7819 H 0 0 0 0 0 0 0.5331 1.8012 1.3169 H 0 0 0 0 0 0 9.4216 2.7772 0.7688 H 0 0 0 0 0 0 8.5358 1.8920 1.9364 H 0 0 0 0 0 0 2.5464 5.3824 -0.8193 H 0 0 0 0 0 0 2.8155 6.0475 -2.4295 H 0 0 0 0 0 0 2.5674 4.3113 -2.2171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818689 > 21_S_23_31_18_22 > 47.1411 > 9.70577e-05 > 1 > 21_S_23_31_18_22 > 21_S_23_31_18_22 > ZINC00818689-126 $$$$ ZINC00818690 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -12.8071 1.4455 7.6107 C 0 0 0 0 0 0 -12.6916 1.8514 9.0498 C 0 0 0 0 0 0 -11.9487 2.9363 9.6089 C 0 0 0 0 0 0 -12.2067 2.8118 10.9331 C 0 0 0 0 0 0 -13.0315 1.7457 11.1543 N 0 0 0 0 0 0 -13.3788 1.4249 12.0474 H 0 0 0 0 0 0 -13.3366 1.1453 9.9813 N 0 0 0 0 0 0 -11.6887 3.6417 11.8705 O 0 0 0 0 0 0 -10.7768 4.5968 11.4680 C 0 0 0 0 0 0 -10.4451 4.7879 10.1611 C 0 0 0 0 0 0 -11.0804 4.0059 9.0088 C 0 0 1 0 0 0 -11.7044 4.7162 8.4657 H 0 0 0 0 0 0 -10.0603 3.4242 8.0386 C 0 0 0 0 0 0 -10.0090 3.8742 6.7036 C 0 0 0 0 0 0 -9.0648 3.3331 5.8104 C 0 0 0 0 0 0 -8.1602 2.3376 6.2292 C 0 0 0 0 0 0 -8.2151 1.8866 7.5713 C 0 0 0 0 0 0 -9.1575 2.4282 8.4664 C 0 0 0 0 0 0 -7.2727 1.8662 5.2875 O 0 0 0 0 0 0 -6.3513 0.8483 5.6818 C 0 0 0 0 0 0 -5.4590 0.4694 4.4972 C 0 0 0 0 0 0 -4.5981 -0.3946 4.6460 O 0 0 0 0 0 0 -5.6868 1.1421 3.3563 N 0 0 0 0 0 0 -5.0490 1.0475 2.0889 C 0 0 0 0 0 0 -5.2921 2.0884 1.1694 C 0 0 0 0 0 0 -4.7076 2.0591 -0.1098 C 0 0 0 0 0 0 -3.8796 0.9853 -0.4863 C 0 0 0 0 0 0 -3.6309 -0.0757 0.4186 C 0 0 0 0 0 0 -4.2216 -0.0339 1.6984 C 0 0 0 0 0 0 -2.8417 -1.1683 0.1310 O 0 0 0 0 0 0 -2.2165 -1.2297 -1.1421 C 0 0 0 0 0 0 -9.4910 5.7805 9.7787 C 0 0 0 0 0 0 -8.7318 6.6124 9.5057 N 0 0 0 0 0 0 -10.2581 5.2984 12.5430 N 0 0 0 0 0 0 -13.6416 0.7618 7.4528 H 0 0 0 0 0 0 -12.9632 2.3134 6.9710 H 0 0 0 0 0 0 -11.8983 0.9452 7.2765 H 0 0 0 0 0 0 -10.6898 4.6370 6.3546 H 0 0 0 0 0 0 -9.0335 3.6872 4.7905 H 0 0 0 0 0 0 -7.5470 1.1248 7.9429 H 0 0 0 0 0 0 -9.1911 2.0691 9.4855 H 0 0 0 0 0 0 -6.8822 -0.0446 6.0152 H 0 0 0 0 0 0 -5.7142 1.1985 6.4953 H 0 0 0 0 0 0 -6.4054 1.8447 3.4554 H 0 0 0 0 0 0 -5.9244 2.9221 1.4385 H 0 0 0 0 0 0 -4.8949 2.8633 -0.8061 H 0 0 0 0 0 0 -3.4497 0.9972 -1.4760 H 0 0 0 0 0 0 -4.0254 -0.8590 2.3659 H 0 0 0 0 0 0 -2.9525 -1.2562 -1.9466 H 0 0 0 0 0 0 -1.6243 -2.1424 -1.2077 H 0 0 0 0 0 0 -1.5411 -0.3870 -1.2957 H 0 0 0 0 0 0 -9.5616 6.0275 12.4490 H 0 0 0 0 0 0 -10.5448 5.0926 13.4905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818690 > 11_R_3_10_13_12 > 47.624 > 0.000122829 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818690-127 $$$$ ZINC00818690 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -12.2298 0.4619 8.3886 C 0 0 0 0 0 0 -12.1762 1.3016 9.6207 C 0 0 0 0 0 0 -11.8206 2.6085 9.8104 C 0 0 0 0 0 0 -11.9717 2.8075 11.1996 C 0 0 0 0 0 0 -12.3815 1.7371 11.8540 N 0 0 0 0 0 0 -12.8038 -0.1282 11.0742 H 0 0 0 0 0 0 -12.5031 0.8165 10.8728 N 0 0 0 0 0 0 -11.7122 3.9785 11.8592 O 0 0 0 0 0 0 -11.1458 4.9908 11.1081 C 0 0 0 0 0 0 -10.9432 4.9051 9.7612 C 0 0 0 0 0 0 -11.3645 3.7093 8.8970 C 0 0 1 0 0 0 -12.2086 4.0546 8.2995 H 0 0 0 0 0 0 -10.2721 3.2313 7.9485 C 0 0 0 0 0 0 -10.4534 3.3112 6.5528 C 0 0 0 0 0 0 -9.4408 2.8671 5.6814 C 0 0 0 0 0 0 -8.2360 2.3363 6.1830 C 0 0 0 0 0 0 -8.0572 2.2565 7.5863 C 0 0 0 0 0 0 -9.0682 2.7020 8.4592 C 0 0 0 0 0 0 -7.3026 1.9265 5.2570 O 0 0 0 0 0 0 -6.0835 1.3577 5.7372 C 0 0 0 0 0 0 -5.1946 0.9635 4.5551 C 0 0 0 0 0 0 -4.1234 0.4014 4.7705 O 0 0 0 0 0 0 -5.6648 1.2856 3.3381 N 0 0 0 0 0 0 -5.1013 1.0774 2.0493 C 0 0 0 0 0 0 -5.6700 1.7949 0.9770 C 0 0 0 0 0 0 -5.1759 1.6320 -0.3300 C 0 0 0 0 0 0 -4.1128 0.7446 -0.5804 C 0 0 0 0 0 0 -3.5343 0.0063 0.4810 C 0 0 0 0 0 0 -4.0376 0.1796 1.7868 C 0 0 0 0 0 0 -2.4982 -0.8891 0.3254 O 0 0 0 0 0 0 -1.9525 -1.0669 -0.9732 C 0 0 0 0 0 0 -10.3412 5.9853 9.0447 C 0 0 0 0 0 0 -9.8736 6.8898 8.4910 N 0 0 0 0 0 0 -10.8081 6.0782 11.8980 N 0 0 0 0 0 0 -12.6224 1.0347 7.5483 H 0 0 0 0 0 0 -11.2320 0.1157 8.1175 H 0 0 0 0 0 0 -12.8678 -0.4110 8.5267 H 0 0 0 0 0 0 -11.3666 3.7151 6.1401 H 0 0 0 0 0 0 -9.5897 2.9359 4.6138 H 0 0 0 0 0 0 -7.1539 1.8585 8.0229 H 0 0 0 0 0 0 -8.9194 2.6304 9.5277 H 0 0 0 0 0 0 -6.2825 0.4665 6.3343 H 0 0 0 0 0 0 -5.5391 2.0749 6.3533 H 0 0 0 0 0 0 -6.5418 1.7847 3.3784 H 0 0 0 0 0 0 -6.4865 2.4816 1.1475 H 0 0 0 0 0 0 -5.6138 2.1897 -1.1448 H 0 0 0 0 0 0 -3.7613 0.6456 -1.5958 H 0 0 0 0 0 0 -3.5871 -0.4018 2.5767 H 0 0 0 0 0 0 -2.6982 -1.4534 -1.6692 H 0 0 0 0 0 0 -1.1401 -1.7919 -0.9251 H 0 0 0 0 0 0 -1.5402 -0.1355 -1.3634 H 0 0 0 0 0 0 -10.3568 6.9125 11.5448 H 0 0 0 0 0 0 -10.9705 6.0595 12.8965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818690 > 11_R_3_10_13_12 > 54.471 > 6.04219e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818690-128 $$$$ ZINC00818691 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -12.9516 3.7507 6.6230 C 0 0 0 0 0 0 -12.8591 4.3597 7.9904 C 0 0 0 0 0 0 -12.0980 3.9093 9.1127 C 0 0 0 0 0 0 -12.3917 4.8389 10.0534 C 0 0 0 0 0 0 -13.2530 5.7689 9.5442 N 0 0 0 0 0 0 -13.6314 6.5715 10.0277 H 0 0 0 0 0 0 -13.5472 5.4720 8.2579 N 0 0 0 0 0 0 -11.8722 4.8173 11.3046 O 0 0 0 0 0 0 -10.9228 3.8607 11.6034 C 0 0 0 0 0 0 -10.5539 2.8936 10.7184 C 0 0 0 0 0 0 -11.1839 2.7370 9.3322 C 0 0 2 0 0 0 -11.7732 1.8202 9.3669 H 0 0 0 0 0 0 -10.1582 2.6057 8.2137 C 0 0 0 0 0 0 -10.0612 1.4107 7.4722 C 0 0 0 0 0 0 -9.1121 1.2943 6.4389 C 0 0 0 0 0 0 -8.2479 2.3623 6.1265 C 0 0 0 0 0 0 -8.3488 3.5625 6.8728 C 0 0 0 0 0 0 -9.2961 3.6798 7.9079 C 0 0 0 0 0 0 -7.3522 2.1592 5.1004 O 0 0 0 0 0 0 -6.4713 3.2294 4.7549 C 0 0 0 0 0 0 -5.5621 2.8006 3.6006 C 0 0 0 0 0 0 -4.7312 3.5935 3.1640 O 0 0 0 0 0 0 -5.7420 1.5471 3.1506 N 0 0 0 0 0 0 -5.0766 0.8369 2.1138 C 0 0 0 0 0 0 -5.2663 -0.5596 2.0693 C 0 0 0 0 0 0 -4.6519 -1.3297 1.0650 C 0 0 0 0 0 0 -3.8473 -0.7111 0.0901 C 0 0 0 0 0 0 -3.6524 0.6917 0.1106 C 0 0 0 0 0 0 -4.2725 1.4522 1.1233 C 0 0 0 0 0 0 -2.8892 1.3798 -0.8078 O 0 0 0 0 0 0 -2.2353 0.6399 -1.8278 C 0 0 0 0 0 0 -9.5617 1.9225 11.0565 C 0 0 0 0 0 0 -8.7716 1.1374 11.3765 N 0 0 0 0 0 0 -10.4097 4.0255 12.8787 N 0 0 0 0 0 0 -13.0661 2.6690 6.6837 H 0 0 0 0 0 0 -13.8019 4.1443 6.0656 H 0 0 0 0 0 0 -12.0502 3.9578 6.0463 H 0 0 0 0 0 0 -10.7103 0.5750 7.6899 H 0 0 0 0 0 0 -9.0455 0.3731 5.8790 H 0 0 0 0 0 0 -7.7129 4.4114 6.6732 H 0 0 0 0 0 0 -9.3653 4.6042 8.4640 H 0 0 0 0 0 0 -5.8440 3.5027 5.6047 H 0 0 0 0 0 0 -7.0365 4.1088 4.4425 H 0 0 0 0 0 0 -6.4416 1.0418 3.6751 H 0 0 0 0 0 0 -5.8799 -1.0542 2.8083 H 0 0 0 0 0 0 -4.7983 -2.3996 1.0414 H 0 0 0 0 0 0 -3.3933 -1.3344 -0.6648 H 0 0 0 0 0 0 -4.1173 2.5202 1.1113 H 0 0 0 0 0 0 -1.5317 -0.0807 -1.4089 H 0 0 0 0 0 0 -1.6691 1.3234 -2.4604 H 0 0 0 0 0 0 -2.9521 0.1193 -2.4643 H 0 0 0 0 0 0 -10.7254 4.7766 13.4775 H 0 0 0 0 0 0 -9.6898 3.4312 13.2711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818691 > 11_S_3_10_13_12 > 47.624 > 6.69694e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818691-129 $$$$ ZINC00818691 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -12.9480 3.8790 6.5723 C 0 0 0 0 0 0 -12.8435 4.3912 7.9697 C 0 0 0 0 0 0 -12.1457 3.9314 9.0523 C 0 0 0 0 0 0 -12.4524 4.8538 10.0757 C 0 0 0 0 0 0 -13.2663 5.8223 9.6996 N 0 0 0 0 0 0 -14.0998 6.1099 7.8319 H 0 0 0 0 0 0 -13.4996 5.5282 8.4019 N 0 0 0 0 0 0 -11.9619 4.8035 11.3526 O 0 0 0 0 0 0 -11.0028 3.8403 11.6018 C 0 0 0 0 0 0 -10.6203 2.9046 10.6849 C 0 0 0 0 0 0 -11.2372 2.7595 9.2875 C 0 0 2 0 0 0 -11.8295 1.8444 9.3155 H 0 0 0 0 0 0 -10.2016 2.6241 8.1782 C 0 0 0 0 0 0 -10.1221 1.4406 7.4165 C 0 0 0 0 0 0 -9.1637 1.3217 6.3921 C 0 0 0 0 0 0 -8.2731 2.3759 6.1087 C 0 0 0 0 0 0 -8.3562 3.5645 6.8755 C 0 0 0 0 0 0 -9.3129 3.6842 7.9017 C 0 0 0 0 0 0 -7.3700 2.1713 5.0894 O 0 0 0 0 0 0 -6.4739 3.2341 4.7612 C 0 0 0 0 0 0 -5.5664 2.8084 3.6044 C 0 0 0 0 0 0 -4.7644 3.6162 3.1417 O 0 0 0 0 0 0 -5.7140 1.5411 3.1825 N 0 0 0 0 0 0 -5.0389 0.8295 2.1530 C 0 0 0 0 0 0 -5.1833 -0.5731 2.1417 C 0 0 0 0 0 0 -4.5567 -1.3451 1.1466 C 0 0 0 0 0 0 -3.7852 -0.7228 0.1477 C 0 0 0 0 0 0 -3.6361 0.6857 0.1346 C 0 0 0 0 0 0 -4.2680 1.4482 1.1384 C 0 0 0 0 0 0 -2.9077 1.3775 -0.8089 O 0 0 0 0 0 0 -2.2386 0.6362 -1.8180 C 0 0 0 0 0 0 -9.6129 1.9420 11.0029 C 0 0 0 0 0 0 -8.8110 1.1607 11.3026 N 0 0 0 0 0 0 -10.4852 3.9613 12.8816 N 0 0 0 0 0 0 -13.0080 2.7906 6.5639 H 0 0 0 0 0 0 -13.8331 4.2676 6.0687 H 0 0 0 0 0 0 -12.0710 4.1679 5.9921 H 0 0 0 0 0 0 -10.7914 0.6154 7.6127 H 0 0 0 0 0 0 -9.1101 0.4090 5.8170 H 0 0 0 0 0 0 -7.6982 4.4018 6.6998 H 0 0 0 0 0 0 -9.3676 4.5992 8.4751 H 0 0 0 0 0 0 -5.8456 3.4875 5.6164 H 0 0 0 0 0 0 -7.0263 4.1252 4.4592 H 0 0 0 0 0 0 -6.3940 1.0266 3.7237 H 0 0 0 0 0 0 -5.7708 -1.0707 2.8997 H 0 0 0 0 0 0 -4.6680 -2.4195 1.1486 H 0 0 0 0 0 0 -3.3205 -1.3478 -0.5993 H 0 0 0 0 0 0 -4.1480 2.5202 1.1010 H 0 0 0 0 0 0 -1.5070 -0.0502 -1.3896 H 0 0 0 0 0 0 -1.7018 1.3232 -2.4720 H 0 0 0 0 0 0 -2.9432 0.0769 -2.4349 H 0 0 0 0 0 0 -10.8049 4.6964 13.4990 H 0 0 0 0 0 0 -9.7522 3.3691 13.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818691 > 11_S_3_10_13_12 > 54.471 > 6.30558e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818691-130 $$$$ ZINC00818696 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.1378 2.3516 -5.0836 C 0 0 0 0 0 0 3.7339 1.2101 -5.9686 C 0 0 0 0 0 0 2.4787 0.5295 -6.0217 C 0 0 0 0 0 0 2.6944 -0.4014 -6.9823 C 0 0 0 0 0 0 3.9669 -0.2922 -7.4668 N 0 0 0 0 0 0 4.3914 -0.8620 -8.1854 H 0 0 0 0 0 0 4.6172 0.7129 -6.8372 N 0 0 0 0 0 0 1.7568 -1.3003 -7.3676 O 0 0 0 0 0 0 0.5525 -1.3216 -6.6931 C 0 0 0 0 0 0 0.2500 -0.4337 -5.7059 C 0 0 0 0 0 0 1.1856 0.6985 -5.2757 C 0 0 1 0 0 0 0.7060 1.6259 -5.5902 H 0 0 0 0 0 0 1.4100 0.7562 -3.7700 C 0 0 0 0 0 0 2.0938 -0.2883 -3.1150 C 0 0 0 0 0 0 2.3070 -0.2314 -1.7267 C 0 0 0 0 0 0 1.8281 0.8645 -0.9766 C 0 0 0 0 0 0 1.1520 1.9231 -1.6222 C 0 0 0 0 0 0 0.9429 1.8578 -3.0226 C 0 0 0 0 0 0 0.7187 2.9636 -0.8255 O 0 0 0 0 0 0 0.0232 4.0367 -1.4438 C 0 0 0 0 0 0 2.0339 0.9543 0.3806 O 0 0 0 0 0 0 1.5924 -0.1537 1.1711 C 0 0 0 0 0 0 0.1181 0.0061 1.5656 C 0 0 0 0 0 0 -0.4467 -0.9146 2.1536 O 0 0 0 0 0 0 -0.4572 1.1801 1.2546 N 0 0 0 0 0 0 -1.7801 1.6348 1.4957 C 0 0 0 0 0 0 -1.9999 3.0284 1.4753 C 0 0 0 0 0 0 -3.2905 3.5525 1.6826 C 0 0 0 0 0 0 -4.3758 2.6844 1.9051 C 0 0 0 0 0 0 -4.1680 1.2922 1.9171 C 0 0 0 0 0 0 -2.8775 0.7669 1.7104 C 0 0 0 0 0 0 -1.0064 -0.4815 -5.0275 C 0 0 0 0 0 0 -2.0453 -0.5255 -4.5169 N 0 0 0 0 0 0 -0.2699 -2.3418 -7.1401 N 0 0 0 0 0 0 3.3490 3.1009 -5.0269 H 0 0 0 0 0 0 4.3387 2.0027 -4.0707 H 0 0 0 0 0 0 5.0384 2.8442 -5.4512 H 0 0 0 0 0 0 2.4705 -1.1302 -3.6791 H 0 0 0 0 0 0 2.8551 -1.0282 -1.2465 H 0 0 0 0 0 0 0.4224 2.6468 -3.5426 H 0 0 0 0 0 0 0.6381 4.5314 -2.1968 H 0 0 0 0 0 0 -0.9073 3.6959 -1.9001 H 0 0 0 0 0 0 -0.2335 4.7823 -0.6916 H 0 0 0 0 0 0 1.7349 -1.1196 0.6871 H 0 0 0 0 0 0 2.1860 -0.1761 2.0850 H 0 0 0 0 0 0 0.1697 1.8306 0.7941 H 0 0 0 0 0 0 -1.1757 3.7063 1.3099 H 0 0 0 0 0 0 -3.4477 4.6211 1.6723 H 0 0 0 0 0 0 -5.3669 3.0843 2.0645 H 0 0 0 0 0 0 -4.9990 0.6220 2.0820 H 0 0 0 0 0 0 -2.7529 -0.3058 1.7113 H 0 0 0 0 0 0 -1.1846 -2.5324 -6.7495 H 0 0 0 0 0 0 0.0297 -2.9751 -7.8692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818696 > 11_R_3_10_13_12 > 45.8178 > 0.000142481 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818696-131 $$$$ ZINC00818696 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.0663 2.4358 -5.1136 C 0 0 0 0 0 0 3.6110 1.3272 -6.0025 C 0 0 0 0 0 0 2.4243 0.6508 -6.0705 C 0 0 0 0 0 0 2.6214 -0.2857 -7.1081 C 0 0 0 0 0 0 3.8179 -0.2291 -7.6619 N 0 0 0 0 0 0 5.3709 1.0422 -7.1745 H 0 0 0 0 0 0 4.4186 0.7658 -6.9734 N 0 0 0 0 0 0 1.6950 -1.2019 -7.5273 O 0 0 0 0 0 0 0.5245 -1.2678 -6.7956 C 0 0 0 0 0 0 0.2321 -0.4211 -5.7661 C 0 0 0 0 0 0 1.1281 0.7410 -5.3186 C 0 0 1 0 0 0 0.6049 1.6515 -5.6117 H 0 0 0 0 0 0 1.3611 0.7822 -3.8133 C 0 0 0 0 0 0 2.0589 -0.2645 -3.1770 C 0 0 0 0 0 0 2.2835 -0.2225 -1.7900 C 0 0 0 0 0 0 1.8025 0.8606 -1.0229 C 0 0 0 0 0 0 1.1115 1.9211 -1.6497 C 0 0 0 0 0 0 0.8909 1.8707 -3.0490 C 0 0 0 0 0 0 0.6781 2.9493 -0.8374 O 0 0 0 0 0 0 -0.0601 4.0075 -1.4320 C 0 0 0 0 0 0 2.0216 0.9360 0.3330 O 0 0 0 0 0 0 1.5913 -0.1829 1.1145 C 0 0 0 0 0 0 0.1276 -0.0204 1.5456 C 0 0 0 0 0 0 -0.4250 -0.9413 2.1448 O 0 0 0 0 0 0 -0.4524 1.1560 1.2533 N 0 0 0 0 0 0 -1.7681 1.6105 1.5303 C 0 0 0 0 0 0 -1.9839 3.0048 1.5431 C 0 0 0 0 0 0 -3.2687 3.5278 1.7864 C 0 0 0 0 0 0 -4.3521 2.6579 2.0118 C 0 0 0 0 0 0 -4.1484 1.2652 1.9907 C 0 0 0 0 0 0 -2.8637 0.7411 1.7481 C 0 0 0 0 0 0 -0.9962 -0.5446 -5.0463 C 0 0 0 0 0 0 -2.0121 -0.6460 -4.4987 N 0 0 0 0 0 0 -0.2903 -2.2982 -7.2368 N 0 0 0 0 0 0 3.2632 3.1545 -4.9506 H 0 0 0 0 0 0 4.3673 2.0471 -4.1403 H 0 0 0 0 0 0 4.9130 2.9710 -5.5434 H 0 0 0 0 0 0 2.4367 -1.0967 -3.7549 H 0 0 0 0 0 0 2.8408 -1.0211 -1.3236 H 0 0 0 0 0 0 0.3601 2.6615 -3.5555 H 0 0 0 0 0 0 0.5262 4.5274 -2.1908 H 0 0 0 0 0 0 -0.9884 3.6438 -1.8750 H 0 0 0 0 0 0 -0.3247 4.7380 -0.6679 H 0 0 0 0 0 0 1.7146 -1.1413 0.6108 H 0 0 0 0 0 0 2.2057 -0.2253 2.0138 H 0 0 0 0 0 0 0.1644 1.8085 0.7822 H 0 0 0 0 0 0 -1.1609 3.6837 1.3764 H 0 0 0 0 0 0 -3.4229 4.5968 1.8017 H 0 0 0 0 0 0 -5.3387 3.0570 2.1987 H 0 0 0 0 0 0 -4.9780 0.5939 2.1576 H 0 0 0 0 0 0 -2.7414 -0.3317 1.7239 H 0 0 0 0 0 0 -1.1784 -2.5353 -6.8127 H 0 0 0 0 0 0 0.0060 -2.9013 -7.9932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818696 > 11_R_3_10_13_12 > 52.7029 > 0.000118149 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818696-132 $$$$ ZINC00818698 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1955 0.5824 -1.9538 C 0 0 0 0 0 0 0.5370 2.0437 -1.9717 C 0 0 0 0 0 0 1.0848 2.8426 -0.9205 C 0 0 0 0 0 0 1.1924 4.0592 -1.5069 C 0 0 0 0 0 0 0.7456 4.0019 -2.7964 N 0 0 0 0 0 0 0.7169 4.7623 -3.4614 H 0 0 0 0 0 0 0.3342 2.7470 -3.0881 N 0 0 0 0 0 0 1.6930 5.1465 -0.8717 O 0 0 0 0 0 0 2.2220 4.9807 0.3927 C 0 0 0 0 0 0 2.1718 3.7930 1.0570 C 0 0 0 0 0 0 1.4818 2.5465 0.4977 C 0 0 2 0 0 0 0.5856 2.4010 1.1013 H 0 0 0 0 0 0 2.3312 1.2857 0.5817 C 0 0 0 0 0 0 3.5633 1.2148 -0.0999 C 0 0 0 0 0 0 4.3278 0.0359 -0.0564 C 0 0 0 0 0 0 3.8633 -1.0868 0.6628 C 0 0 0 0 0 0 2.6438 -1.0186 1.3716 C 0 0 0 0 0 0 1.8798 0.1732 1.3220 C 0 0 0 0 0 0 2.2521 -2.1562 2.0472 O 0 0 0 0 0 0 1.1074 -2.0766 2.8840 C 0 0 0 0 0 0 4.5708 -2.2668 0.7095 O 0 0 0 0 0 0 4.9701 -2.8316 -0.5438 C 0 0 0 0 0 0 3.7960 -3.5417 -1.2344 C 0 0 0 0 0 0 3.9164 -3.8959 -2.4056 O 0 0 0 0 0 0 2.7031 -3.7509 -0.4800 N 0 0 0 0 0 0 1.4547 -4.3385 -0.8158 C 0 0 0 0 0 0 0.6074 -4.7021 0.2525 C 0 0 0 0 0 0 -0.6576 -5.2686 0.0034 C 0 0 0 0 0 0 -1.0899 -5.4711 -1.3205 C 0 0 0 0 0 0 -0.2560 -5.1039 -2.3932 C 0 0 0 0 0 0 1.0096 -4.5375 -2.1453 C 0 0 0 0 0 0 2.7339 3.6512 2.3628 C 0 0 0 0 0 0 3.1753 3.5779 3.4316 N 0 0 0 0 0 0 2.7989 6.1467 0.8664 N 0 0 0 0 0 0 -0.3403 0.3160 -1.0434 H 0 0 0 0 0 0 -0.4330 0.3069 -2.8010 H 0 0 0 0 0 0 1.0981 -0.0273 -1.9987 H 0 0 0 0 0 0 3.9186 2.0608 -0.6717 H 0 0 0 0 0 0 5.2722 0.0051 -0.5786 H 0 0 0 0 0 0 0.9327 0.2457 1.8333 H 0 0 0 0 0 0 0.9830 -3.0209 3.4139 H 0 0 0 0 0 0 1.2119 -1.2905 3.6333 H 0 0 0 0 0 0 0.2015 -1.9053 2.3010 H 0 0 0 0 0 0 5.4125 -2.1022 -1.2214 H 0 0 0 0 0 0 5.7431 -3.5746 -0.3479 H 0 0 0 0 0 0 2.8001 -3.4116 0.4705 H 0 0 0 0 0 0 0.9263 -4.5553 1.2740 H 0 0 0 0 0 0 -1.2956 -5.5498 0.8284 H 0 0 0 0 0 0 -2.0597 -5.9068 -1.5141 H 0 0 0 0 0 0 -0.5854 -5.2544 -3.4110 H 0 0 0 0 0 0 1.6175 -4.2569 -2.9922 H 0 0 0 0 0 0 2.8078 6.9905 0.3092 H 0 0 0 0 0 0 3.2542 6.2178 1.7681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818698 > 11_S_3_10_13_12 > 45.359 > 9.48807e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818698-133 $$$$ ZINC00818698 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.2200 -0.0405 -1.5194 C 0 0 0 0 0 0 0.3907 1.4416 -1.6046 C 0 0 0 0 0 0 0.9105 2.3521 -0.7239 C 0 0 0 0 0 0 0.8107 3.5848 -1.4039 C 0 0 0 0 0 0 0.2732 3.4935 -2.6055 N 0 0 0 0 0 0 -0.3892 1.7841 -3.5590 H 0 0 0 0 0 0 0.0207 2.1709 -2.7187 N 0 0 0 0 0 0 1.2485 4.7873 -0.9169 O 0 0 0 0 0 0 2.0010 4.7384 0.2415 C 0 0 0 0 0 0 2.1740 3.6012 0.9758 C 0 0 0 0 0 0 1.5005 2.2609 0.6539 C 0 0 2 0 0 0 0.6979 2.1526 1.3839 H 0 0 0 0 0 0 2.4173 1.0512 0.7660 C 0 0 0 0 0 0 3.5968 0.9831 -0.0033 C 0 0 0 0 0 0 4.3841 -0.1814 0.0129 C 0 0 0 0 0 0 3.9916 -1.2927 0.7918 C 0 0 0 0 0 0 2.8398 -1.2146 1.6046 C 0 0 0 0 0 0 2.0557 -0.0366 1.5867 C 0 0 0 0 0 0 2.5027 -2.3428 2.3215 O 0 0 0 0 0 0 1.5662 -2.2005 3.3798 C 0 0 0 0 0 0 4.6647 -2.4953 0.7607 O 0 0 0 0 0 0 5.0504 -3.0023 -0.5233 C 0 0 0 0 0 0 3.8245 -3.3602 -1.3814 C 0 0 0 0 0 0 3.9461 -3.4326 -2.6025 O 0 0 0 0 0 0 2.6792 -3.5750 -0.7098 N 0 0 0 0 0 0 1.3553 -3.7447 -1.1947 C 0 0 0 0 0 0 0.3052 -3.5385 -0.2745 C 0 0 0 0 0 0 -1.0374 -3.6737 -0.6767 C 0 0 0 0 0 0 -1.3423 -4.0250 -2.0049 C 0 0 0 0 0 0 -0.3021 -4.2457 -2.9270 C 0 0 0 0 0 0 1.0414 -4.1102 -2.5260 C 0 0 0 0 0 0 2.9783 3.6091 2.1571 C 0 0 0 0 0 0 3.6157 3.6539 3.1238 N 0 0 0 0 0 0 2.5536 5.9737 0.5396 N 0 0 0 0 0 0 -0.1924 -0.3291 -0.5529 H 0 0 0 0 0 0 -0.4507 -0.4147 -2.2929 H 0 0 0 0 0 0 1.1793 -0.5466 -1.6354 H 0 0 0 0 0 0 3.8811 1.8098 -0.6395 H 0 0 0 0 0 0 5.2730 -0.2160 -0.5982 H 0 0 0 0 0 0 1.1451 0.0297 2.1613 H 0 0 0 0 0 0 1.5345 -3.1240 3.9579 H 0 0 0 0 0 0 1.8480 -1.3952 4.0600 H 0 0 0 0 0 0 0.5608 -2.0167 2.9996 H 0 0 0 0 0 0 5.7047 -2.3153 -1.0593 H 0 0 0 0 0 0 5.6288 -3.9128 -0.3671 H 0 0 0 0 0 0 2.7772 -3.4332 0.2884 H 0 0 0 0 0 0 0.5227 -3.2679 0.7481 H 0 0 0 0 0 0 -1.8337 -3.5113 0.0350 H 0 0 0 0 0 0 -2.3719 -4.1331 -2.3150 H 0 0 0 0 0 0 -0.5315 -4.5243 -3.9453 H 0 0 0 0 0 0 1.8132 -4.2966 -3.2576 H 0 0 0 0 0 0 2.4035 6.7653 -0.0726 H 0 0 0 0 0 0 3.1674 6.1416 1.3267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818698 > 11_S_3_10_13_12 > 51.5393 > 0.000108916 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818698-134 $$$$ ZINC00818699 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2021 2.3019 1.4705 C 0 0 0 0 0 0 0.1091 2.3564 0.4450 C 0 0 0 0 0 0 -0.9071 3.3476 0.2827 C 0 0 0 0 0 0 -1.6036 2.8770 -0.7800 C 0 0 0 0 0 0 -1.0568 1.7051 -1.2199 N 0 0 0 0 0 0 -1.3788 1.1403 -1.9937 H 0 0 0 0 0 0 0.0120 1.3784 -0.4582 N 0 0 0 0 0 0 -2.6888 3.5058 -1.2926 O 0 0 0 0 0 0 -3.1600 4.6315 -0.6473 C 0 0 0 0 0 0 -2.5341 5.1708 0.4352 C 0 0 0 0 0 0 -1.2297 4.6192 1.0151 C 0 0 1 0 0 0 -0.4622 5.3631 0.8000 H 0 0 0 0 0 0 -1.2853 4.4042 2.5224 C 0 0 0 0 0 0 -2.1200 3.4066 3.0662 C 0 0 0 0 0 0 -2.1701 3.2080 4.4569 C 0 0 0 0 0 0 -1.3962 4.0140 5.3198 C 0 0 0 0 0 0 -0.5467 5.0087 4.7873 C 0 0 0 0 0 0 -0.5008 5.1999 3.3836 C 0 0 0 0 0 0 0.1816 5.7553 5.6912 O 0 0 0 0 0 0 1.0765 6.7351 5.1841 C 0 0 0 0 0 0 -1.4151 3.8373 6.6840 O 0 0 0 0 0 0 -2.6968 3.8684 7.3194 C 0 0 0 0 0 0 -3.1048 5.3077 7.6617 C 0 0 0 0 0 0 -4.2264 5.5198 8.1190 O 0 0 0 0 0 0 -2.1745 6.2556 7.4560 N 0 0 0 0 0 0 -2.2406 7.6556 7.6791 C 0 0 0 0 0 0 -1.0180 8.3510 7.7926 C 0 0 0 0 0 0 -1.0053 9.7451 7.9924 C 0 0 0 0 0 0 -2.2161 10.4563 8.0724 C 0 0 0 0 0 0 -3.4398 9.7737 7.9500 C 0 0 0 0 0 0 -3.4557 8.3793 7.7507 C 0 0 0 0 0 0 -2.2022 11.7959 8.2631 F 0 0 0 0 0 0 -3.0478 6.3356 1.0837 C 0 0 0 0 0 0 -3.4679 7.2981 1.5729 N 0 0 0 0 0 0 -4.3215 5.1103 -1.2291 N 0 0 0 0 0 0 1.6524 3.2834 1.6154 H 0 0 0 0 0 0 0.8129 1.9691 2.4327 H 0 0 0 0 0 0 1.9942 1.6134 1.1751 H 0 0 0 0 0 0 -2.7149 2.7804 2.4156 H 0 0 0 0 0 0 -2.7959 2.4220 4.8522 H 0 0 0 0 0 0 0.1297 5.9592 2.9479 H 0 0 0 0 0 0 0.5421 7.5207 4.6479 H 0 0 0 0 0 0 1.6057 7.2045 6.0131 H 0 0 0 0 0 0 1.8261 6.2915 4.5273 H 0 0 0 0 0 0 -3.4858 3.3971 6.7341 H 0 0 0 0 0 0 -2.6270 3.3068 8.2510 H 0 0 0 0 0 0 -1.2967 5.8909 7.1017 H 0 0 0 0 0 0 -0.0804 7.8181 7.7367 H 0 0 0 0 0 0 -0.0687 10.2739 8.0857 H 0 0 0 0 0 0 -4.3678 10.3228 8.0058 H 0 0 0 0 0 0 -4.4111 7.8871 7.6462 H 0 0 0 0 0 0 -4.7378 4.6473 -2.0258 H 0 0 0 0 0 0 -4.8283 5.9158 -0.8828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 33 34 3 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC00818699 > 11_R_3_10_13_12 > 40.7111 > 0.000121276 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818699-135 $$$$ ZINC00818699 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2340 2.3836 1.4243 C 0 0 0 0 0 0 0.1614 2.5242 0.3967 C 0 0 0 0 0 0 -0.8133 3.4689 0.2286 C 0 0 0 0 0 0 -1.5157 3.0379 -0.9175 C 0 0 0 0 0 0 -1.0494 1.9213 -1.4441 N 0 0 0 0 0 0 0.5426 0.7858 -0.7800 H 0 0 0 0 0 0 -0.0185 1.6137 -0.6273 N 0 0 0 0 0 0 -2.5985 3.6739 -1.4620 O 0 0 0 0 0 0 -3.0911 4.7559 -0.7574 C 0 0 0 0 0 0 -2.5005 5.2525 0.3681 C 0 0 0 0 0 0 -1.1938 4.7183 0.9685 C 0 0 1 0 0 0 -0.4436 5.4876 0.7836 H 0 0 0 0 0 0 -1.2743 4.4755 2.4708 C 0 0 0 0 0 0 -2.1255 3.4741 2.9808 C 0 0 0 0 0 0 -2.1978 3.2468 4.3662 C 0 0 0 0 0 0 -1.4292 4.0271 5.2570 C 0 0 0 0 0 0 -0.5638 5.0257 4.7582 C 0 0 0 0 0 0 -0.4959 5.2462 3.3598 C 0 0 0 0 0 0 0.1589 5.7454 5.6881 O 0 0 0 0 0 0 1.0472 6.7485 5.2161 C 0 0 0 0 0 0 -1.4686 3.8196 6.6164 O 0 0 0 0 0 0 -2.7588 3.8528 7.2346 C 0 0 0 0 0 0 -3.1440 5.2865 7.6235 C 0 0 0 0 0 0 -4.2625 5.5016 8.0868 O 0 0 0 0 0 0 -2.1986 6.2258 7.4504 N 0 0 0 0 0 0 -2.2455 7.6180 7.7211 C 0 0 0 0 0 0 -1.0144 8.2888 7.8816 C 0 0 0 0 0 0 -0.9837 9.6749 8.1295 C 0 0 0 0 0 0 -2.1846 10.4027 8.2109 C 0 0 0 0 0 0 -3.4163 9.7450 8.0417 C 0 0 0 0 0 0 -3.4502 8.3586 7.7943 C 0 0 0 0 0 0 -2.1532 11.7346 8.4478 F 0 0 0 0 0 0 -3.0636 6.3716 1.0555 C 0 0 0 0 0 0 -3.5194 7.2985 1.5804 N 0 0 0 0 0 0 -4.2500 5.2501 -1.3345 N 0 0 0 0 0 0 1.6444 3.3578 1.6902 H 0 0 0 0 0 0 0.8368 1.9307 2.3332 H 0 0 0 0 0 0 2.0537 1.7620 1.0637 H 0 0 0 0 0 0 -2.7168 2.8682 2.3080 H 0 0 0 0 0 0 -2.8372 2.4593 4.7359 H 0 0 0 0 0 0 0.1475 6.0085 2.9489 H 0 0 0 0 0 0 0.5091 7.5419 4.6953 H 0 0 0 0 0 0 1.5630 7.2019 6.0623 H 0 0 0 0 0 0 1.8084 6.3310 4.5556 H 0 0 0 0 0 0 -3.5487 3.4198 6.6215 H 0 0 0 0 0 0 -2.7137 3.2563 8.1458 H 0 0 0 0 0 0 -1.3247 5.8599 7.0880 H 0 0 0 0 0 0 -0.0846 7.7426 7.8257 H 0 0 0 0 0 0 -0.0410 10.1848 8.2590 H 0 0 0 0 0 0 -4.3364 10.3070 8.0986 H 0 0 0 0 0 0 -4.4106 7.8852 7.6544 H 0 0 0 0 0 0 -4.6412 4.8136 -2.1593 H 0 0 0 0 0 0 -4.7840 6.0221 -0.9555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 33 34 3 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC00818699 > 11_R_3_10_13_12 > 47.6183 > 0.000120538 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818699-136 $$$$ ZINC00818700 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.2075 0.6942 -2.1086 C 0 0 0 0 0 0 0.5396 2.1566 -2.0631 C 0 0 0 0 0 0 1.0391 2.9212 -0.9638 C 0 0 0 0 0 0 1.1598 4.1586 -1.5024 C 0 0 0 0 0 0 0.7664 4.1435 -2.8104 N 0 0 0 0 0 0 0.7577 4.9268 -3.4489 H 0 0 0 0 0 0 0.3777 2.8967 -3.1621 N 0 0 0 0 0 0 1.6236 5.2266 -0.8093 O 0 0 0 0 0 0 2.0927 5.0224 0.4729 C 0 0 0 0 0 0 2.0251 3.8118 1.0928 C 0 0 0 0 0 0 1.3808 2.5771 0.4580 C 0 0 2 0 0 0 0.4621 2.3939 1.0161 H 0 0 0 0 0 0 2.2502 1.3291 0.5341 C 0 0 0 0 0 0 3.4918 1.2892 -0.1326 C 0 0 0 0 0 0 4.2805 0.1263 -0.0882 C 0 0 0 0 0 0 3.8323 -1.0107 0.6185 C 0 0 0 0 0 0 2.6030 -0.9737 1.3125 C 0 0 0 0 0 0 1.8131 0.2012 1.2597 C 0 0 0 0 0 0 2.2295 -2.1215 1.9810 O 0 0 0 0 0 0 1.1021 -2.0549 2.8426 C 0 0 0 0 0 0 4.5722 -2.1699 0.6749 O 0 0 0 0 0 0 4.9932 -2.7283 -0.5738 C 0 0 0 0 0 0 3.8619 -3.5342 -1.2286 C 0 0 0 0 0 0 4.0004 -3.9323 -2.3834 O 0 0 0 0 0 0 2.7824 -3.7717 -0.4634 N 0 0 0 0 0 0 1.5784 -4.4607 -0.7659 C 0 0 0 0 0 0 0.7608 -4.8337 0.3223 C 0 0 0 0 0 0 -0.4600 -5.5011 0.1038 C 0 0 0 0 0 0 -0.8768 -5.7957 -1.2067 C 0 0 0 0 0 0 -0.0737 -5.4210 -2.2987 C 0 0 0 0 0 0 1.1481 -4.7536 -2.0833 C 0 0 0 0 0 0 -2.0512 -6.4346 -1.4155 F 0 0 0 0 0 0 2.5238 3.6304 2.4193 C 0 0 0 0 0 0 2.9109 3.5213 3.5059 N 0 0 0 0 0 0 2.6312 6.1773 1.0141 N 0 0 0 0 0 0 -0.3451 0.3899 -1.2204 H 0 0 0 0 0 0 -0.4020 0.4486 -2.9787 H 0 0 0 0 0 0 1.1150 0.0924 -2.1582 H 0 0 0 0 0 0 3.8375 2.1480 -0.6909 H 0 0 0 0 0 0 5.2332 0.1200 -0.5961 H 0 0 0 0 0 0 0.8593 0.2501 1.7615 H 0 0 0 0 0 0 1.2105 -1.2630 3.5854 H 0 0 0 0 0 0 0.1812 -1.9005 2.2789 H 0 0 0 0 0 0 1.0038 -2.9978 3.3803 H 0 0 0 0 0 0 5.3688 -1.9839 -1.2751 H 0 0 0 0 0 0 5.8212 -3.4095 -0.3774 H 0 0 0 0 0 0 2.8600 -3.3828 0.4704 H 0 0 0 0 0 0 1.0679 -4.6170 1.3348 H 0 0 0 0 0 0 -1.0802 -5.7903 0.9389 H 0 0 0 0 0 0 -0.3980 -5.6447 -3.3040 H 0 0 0 0 0 0 1.7323 -4.4704 -2.9458 H 0 0 0 0 0 0 2.6550 7.0405 0.4879 H 0 0 0 0 0 0 3.0398 6.2225 1.9396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 33 34 3 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC00818700 > 11_S_3_10_13_12 > 40.4144 > 0.000131304 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818700-137 $$$$ ZINC00818700 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.4186 2.7563 -2.9276 C 0 0 0 0 0 0 0.9944 3.9015 -2.1640 C 0 0 0 0 0 0 1.3629 4.0220 -0.8523 C 0 0 0 0 0 0 1.8431 5.3456 -0.7506 C 0 0 0 0 0 0 1.7970 6.0215 -1.8830 N 0 0 0 0 0 0 1.1204 5.3581 -3.7180 H 0 0 0 0 0 0 1.2743 5.1233 -2.7459 N 0 0 0 0 0 0 2.3372 5.9179 0.3904 O 0 0 0 0 0 0 2.4619 5.0874 1.4878 C 0 0 0 0 0 0 2.0422 3.7890 1.5000 C 0 0 0 0 0 0 1.3344 3.0958 0.3288 C 0 0 2 0 0 0 0.3013 2.9520 0.6463 H 0 0 0 0 0 0 1.9269 1.7338 -0.0125 C 0 0 0 0 0 0 3.2307 1.6420 -0.5426 C 0 0 0 0 0 0 3.7752 0.3857 -0.8615 C 0 0 0 0 0 0 3.0230 -0.7856 -0.6571 C 0 0 0 0 0 0 1.7228 -0.7143 -0.1050 C 0 0 0 0 0 0 1.1796 0.5570 0.2077 C 0 0 0 0 0 0 1.0604 -1.9053 0.1053 O 0 0 0 0 0 0 -0.2432 -1.8660 0.6673 C 0 0 0 0 0 0 3.5861 -1.9938 -0.9771 O 0 0 0 0 0 0 3.0679 -2.5960 -2.1645 C 0 0 0 0 0 0 2.6979 -4.0561 -1.8899 C 0 0 0 0 0 0 2.6647 -4.8588 -2.8207 O 0 0 0 0 0 0 2.4050 -4.3469 -0.6120 N 0 0 0 0 0 0 2.0009 -5.5677 -0.0111 C 0 0 0 0 0 0 1.5021 -5.4967 1.3075 C 0 0 0 0 0 0 1.0866 -6.6635 1.9782 C 0 0 0 0 0 0 1.1718 -7.9125 1.3373 C 0 0 0 0 0 0 1.6756 -7.9952 0.0269 C 0 0 0 0 0 0 2.0922 -6.8302 -0.6469 C 0 0 0 0 0 0 0.7718 -9.0327 1.9824 F 0 0 0 0 0 0 2.2037 2.9796 2.6667 C 0 0 0 0 0 0 2.3133 2.3480 3.6320 N 0 0 0 0 0 0 3.0690 5.7397 2.5490 N 0 0 0 0 0 0 -0.2560 2.1734 -2.3003 H 0 0 0 0 0 0 -0.1443 3.0989 -3.7959 H 0 0 0 0 0 0 1.2094 2.0905 -3.2742 H 0 0 0 0 0 0 3.8145 2.5363 -0.7120 H 0 0 0 0 0 0 4.7735 0.3181 -1.2686 H 0 0 0 0 0 0 0.1896 0.6488 0.6266 H 0 0 0 0 0 0 -0.2355 -1.4187 1.6622 H 0 0 0 0 0 0 -0.9372 -1.3186 0.0281 H 0 0 0 0 0 0 -0.6210 -2.8837 0.7667 H 0 0 0 0 0 0 2.1883 -2.0805 -2.5550 H 0 0 0 0 0 0 3.8327 -2.5581 -2.9408 H 0 0 0 0 0 0 2.4274 -3.5293 -0.0153 H 0 0 0 0 0 0 1.4314 -4.5455 1.8150 H 0 0 0 0 0 0 0.7031 -6.6055 2.9858 H 0 0 0 0 0 0 1.7445 -8.9560 -0.4608 H 0 0 0 0 0 0 2.4828 -6.9341 -1.6477 H 0 0 0 0 0 0 3.3742 6.7000 2.4559 H 0 0 0 0 0 0 3.2810 5.2994 3.4354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 33 34 3 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC00818700 > 11_S_3_10_13_12 > 48.8012 > 9.74132e-05 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818700-138 $$$$ ZINC00818701 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.7950 6.9574 7.4262 C 0 0 0 0 0 0 -3.0493 7.5725 8.5997 C 0 0 0 0 0 0 -3.7084 8.5220 9.4090 C 0 0 0 0 0 0 -3.0461 9.1076 10.5032 C 0 0 0 0 0 0 -1.7199 8.7430 10.7955 C 0 0 0 0 0 0 -1.0546 7.7968 9.9936 C 0 0 0 0 0 0 -1.7092 7.2077 8.8845 C 0 0 0 0 0 0 -1.0954 6.2404 8.0433 N 0 0 0 0 0 0 0.1888 5.8707 7.9110 C 0 0 0 0 0 0 1.1262 6.3176 8.5698 O 0 0 0 0 0 0 0.4605 4.8134 6.8345 C 0 0 0 0 0 0 -0.7682 4.2226 6.3970 O 0 0 0 0 0 0 -1.0435 4.3080 5.0531 C 0 0 0 0 0 0 -1.2757 3.1048 4.3611 C 0 0 0 0 0 0 -1.5792 3.1161 2.9889 C 0 0 0 0 0 0 -1.6597 4.3396 2.2936 C 0 0 0 0 0 0 -1.4463 5.5489 2.9878 C 0 0 0 0 0 0 -1.1475 5.5482 4.3736 C 0 0 0 0 0 0 -0.9702 6.6994 5.1103 O 0 0 0 0 0 0 -1.1071 7.9563 4.4646 C 0 0 0 0 0 0 -1.9902 4.3564 0.8064 C 0 0 1 0 0 0 -1.9030 5.3815 0.4452 H 0 0 0 0 0 0 -1.0660 3.4733 0.0170 C 0 0 0 0 0 0 0.3555 3.3344 -0.0259 C 0 0 0 0 0 0 0.7476 2.4064 -0.9015 N 0 0 0 0 0 0 -0.3948 1.9251 -1.4427 N 0 0 0 0 0 0 -0.4115 1.1989 -2.1453 H 0 0 0 0 0 0 -1.4740 2.5605 -0.8973 C 0 0 0 0 0 0 -2.7780 2.3346 -1.1884 O 0 0 0 0 0 0 -3.7387 2.9923 -0.4465 C 0 0 0 0 0 0 -3.4244 3.9170 0.5025 C 0 0 0 0 0 0 -4.4402 4.5749 1.2619 C 0 0 0 0 0 0 -5.2830 5.1155 1.8454 N 0 0 0 0 0 0 -5.0180 2.5843 -0.7835 N 0 0 0 0 0 0 1.3889 4.0744 0.7703 C 0 0 0 0 0 0 -3.8535 5.8741 7.5344 H 0 0 0 0 0 0 -4.8133 7.3402 7.3553 H 0 0 0 0 0 0 -3.2876 7.1864 6.4890 H 0 0 0 0 0 0 -4.7284 8.8069 9.1960 H 0 0 0 0 0 0 -3.5559 9.8336 11.1199 H 0 0 0 0 0 0 -1.2091 9.1864 11.6376 H 0 0 0 0 0 0 -0.0409 7.5353 10.2556 H 0 0 0 0 0 0 -1.6954 5.7912 7.3668 H 0 0 0 0 0 0 1.0843 4.0302 7.2655 H 0 0 0 0 0 0 1.0369 5.2605 6.0228 H 0 0 0 0 0 0 -1.2132 2.1646 4.8894 H 0 0 0 0 0 0 -1.7432 2.1817 2.4702 H 0 0 0 0 0 0 -1.5272 6.4745 2.4397 H 0 0 0 0 0 0 -2.1070 8.0846 4.0480 H 0 0 0 0 0 0 -0.9514 8.7504 5.1950 H 0 0 0 0 0 0 -0.3644 8.0832 3.6761 H 0 0 0 0 0 0 -5.1731 1.8806 -1.4930 H 0 0 0 0 0 0 -5.8538 2.9386 -0.3348 H 0 0 0 0 0 0 1.1387 5.1317 0.8506 H 0 0 0 0 0 0 1.4596 3.6716 1.7806 H 0 0 0 0 0 0 2.3755 4.0005 0.3121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818701 > 21_R_23_31_16_22 > 42.4136 > 6.29167e-05 > 1 > 21_R_23_31_16_22 > 21_R_23_31_16_22 > ZINC00818701-139 $$$$ ZINC00818701 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.7834 6.9364 7.4095 C 0 0 0 0 0 0 -3.0417 7.5572 8.5826 C 0 0 0 0 0 0 -3.7036 8.5101 9.3856 C 0 0 0 0 0 0 -3.0447 9.1010 10.4790 C 0 0 0 0 0 0 -1.7193 8.7381 10.7772 C 0 0 0 0 0 0 -1.0513 7.7884 9.9818 C 0 0 0 0 0 0 -1.7024 7.1944 8.8733 C 0 0 0 0 0 0 -1.0857 6.2229 8.0395 N 0 0 0 0 0 0 0.2020 5.8678 7.9003 C 0 0 0 0 0 0 1.1387 6.3306 8.5492 O 0 0 0 0 0 0 0.4789 4.8058 6.8298 C 0 0 0 0 0 0 -0.7476 4.2181 6.3819 O 0 0 0 0 0 0 -1.0230 4.3182 5.0387 C 0 0 0 0 0 0 -1.2748 3.1227 4.3401 C 0 0 0 0 0 0 -1.5798 3.1460 2.9683 C 0 0 0 0 0 0 -1.6423 4.3743 2.2800 C 0 0 0 0 0 0 -1.4103 5.5764 2.9805 C 0 0 0 0 0 0 -1.1105 5.5639 4.3660 C 0 0 0 0 0 0 -0.9156 6.7090 5.1073 O 0 0 0 0 0 0 -1.0816 7.9713 4.4791 C 0 0 0 0 0 0 -1.9731 4.4026 0.7927 C 0 0 1 0 0 0 -1.8982 5.4328 0.4434 H 0 0 0 0 0 0 -1.0322 3.5438 -0.0012 C 0 0 0 0 0 0 0.3277 3.4010 -0.0337 C 0 0 0 0 0 0 0.5807 2.4389 -0.9930 N 0 0 0 0 0 0 -0.5373 1.9595 -1.5805 N 0 0 0 0 0 0 1.4974 2.0995 -1.2542 H 0 0 0 0 0 0 -1.4967 2.6333 -0.9747 C 0 0 0 0 0 0 -2.8121 2.4195 -1.2875 O 0 0 0 0 0 0 -3.7423 3.0651 -0.4951 C 0 0 0 0 0 0 -3.4078 3.9568 0.4821 C 0 0 0 0 0 0 -4.4166 4.5833 1.2773 C 0 0 0 0 0 0 -5.2499 5.1032 1.8925 N 0 0 0 0 0 0 -5.0343 2.6801 -0.8161 N 0 0 0 0 0 0 1.4103 4.0657 0.7490 C 0 0 0 0 0 0 -3.8510 5.8546 7.5283 H 0 0 0 0 0 0 -4.7981 7.3263 7.3272 H 0 0 0 0 0 0 -3.2674 7.1518 6.4738 H 0 0 0 0 0 0 -4.7231 8.7937 9.1682 H 0 0 0 0 0 0 -3.5567 9.8296 11.0909 H 0 0 0 0 0 0 -1.2114 9.1853 11.6190 H 0 0 0 0 0 0 -0.0385 7.5274 10.2480 H 0 0 0 0 0 0 -1.6855 5.7624 7.3706 H 0 0 0 0 0 0 1.0947 4.0215 7.2702 H 0 0 0 0 0 0 1.0656 5.2464 6.0219 H 0 0 0 0 0 0 -1.2275 2.1787 4.8631 H 0 0 0 0 0 0 -1.7603 2.2174 2.4444 H 0 0 0 0 0 0 -1.4776 6.5060 2.4373 H 0 0 0 0 0 0 -2.0886 8.0883 4.0764 H 0 0 0 0 0 0 -0.9297 8.7590 5.2173 H 0 0 0 0 0 0 -0.3510 8.1201 3.6831 H 0 0 0 0 0 0 -5.2014 1.9945 -1.5413 H 0 0 0 0 0 0 -5.8592 3.0146 -0.3344 H 0 0 0 0 0 0 1.1586 5.1072 0.9498 H 0 0 0 0 0 0 1.5515 3.5669 1.7082 H 0 0 0 0 0 0 2.3589 4.0483 0.2123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818701 > 21_R_23_31_16_22 > 49.2142 > 7.75993e-05 > 1 > 21_R_23_31_16_22 > 21_R_23_31_16_22 > ZINC00818701-140 $$$$ ZINC00818702 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.2580 -4.2298 1.5796 C 0 0 0 0 0 0 2.7752 -5.5560 1.0144 C 0 0 0 0 0 0 2.7792 -6.6971 1.8445 C 0 0 0 0 0 0 2.3404 -7.9389 1.3504 C 0 0 0 0 0 0 1.8978 -8.0461 0.0201 C 0 0 0 0 0 0 1.8902 -6.9132 -0.8151 C 0 0 0 0 0 0 2.3216 -5.6565 -0.3251 C 0 0 0 0 0 0 2.3468 -4.4789 -1.1205 N 0 0 0 0 0 0 1.7852 -4.2017 -2.3085 C 0 0 0 0 0 0 1.1267 -4.9921 -2.9824 O 0 0 0 0 0 0 2.0002 -2.7723 -2.8193 C 0 0 0 0 0 0 3.0155 -2.1175 -2.0507 O 0 0 0 0 0 0 2.6531 -0.9451 -1.4315 C 0 0 0 0 0 0 3.4122 0.2035 -1.7228 C 0 0 0 0 0 0 3.1100 1.4339 -1.1142 C 0 0 0 0 0 0 2.0426 1.5251 -0.1981 C 0 0 0 0 0 0 1.2914 0.3718 0.1109 C 0 0 0 0 0 0 1.5935 -0.8753 -0.4917 C 0 0 0 0 0 0 0.9206 -2.0413 -0.1970 O 0 0 0 0 0 0 -0.1191 -2.0091 0.7692 C 0 0 0 0 0 0 1.7128 2.8564 0.4652 C 0 0 2 0 0 0 0.8018 2.7334 1.0516 H 0 0 0 0 0 0 1.5074 3.9498 -0.5445 C 0 0 0 0 0 0 0.7289 4.0453 -1.7389 C 0 0 0 0 0 0 0.8484 5.2373 -2.3275 N 0 0 0 0 0 0 1.6969 5.9374 -1.5404 N 0 0 0 0 0 0 1.9809 6.8866 -1.7394 H 0 0 0 0 0 0 2.0883 5.1721 -0.4788 C 0 0 0 0 0 0 2.9396 5.5360 0.5107 O 0 0 0 0 0 0 3.3115 4.5839 1.4385 C 0 0 0 0 0 0 2.7912 3.3255 1.4446 C 0 0 0 0 0 0 3.2026 2.3577 2.4119 C 0 0 0 0 0 0 3.5313 1.5989 3.2238 N 0 0 0 0 0 0 4.2620 5.0687 2.3209 N 0 0 0 0 0 0 -0.1493 3.0031 -2.3650 C 0 0 0 0 0 0 2.4598 -3.4881 1.5483 H 0 0 0 0 0 0 3.5779 -4.3306 2.6168 H 0 0 0 0 0 0 4.1050 -3.8538 1.0051 H 0 0 0 0 0 0 3.1205 -6.6272 2.8670 H 0 0 0 0 0 0 2.3463 -8.8094 1.9902 H 0 0 0 0 0 0 1.5646 -8.9986 -0.3651 H 0 0 0 0 0 0 1.5530 -7.0374 -1.8326 H 0 0 0 0 0 0 2.7959 -3.6726 -0.7112 H 0 0 0 0 0 0 1.0481 -2.2389 -2.8192 H 0 0 0 0 0 0 2.3312 -2.8196 -3.8568 H 0 0 0 0 0 0 4.2298 0.1389 -2.4258 H 0 0 0 0 0 0 3.6960 2.3090 -1.3584 H 0 0 0 0 0 0 0.4883 0.4608 0.8257 H 0 0 0 0 0 0 -0.9354 -1.3571 0.4559 H 0 0 0 0 0 0 -0.5262 -3.0134 0.8876 H 0 0 0 0 0 0 0.2509 -1.6877 1.7438 H 0 0 0 0 0 0 4.6114 6.0147 2.2460 H 0 0 0 0 0 0 4.6726 4.5125 3.0607 H 0 0 0 0 0 0 -0.8551 3.4450 -3.0689 H 0 0 0 0 0 0 0.4476 2.2701 -2.9074 H 0 0 0 0 0 0 -0.7246 2.4698 -1.6090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818702 > 21_S_23_31_16_22 > 42.4136 > 5.68045e-05 > 1 > 21_S_23_31_16_22 > 21_S_23_31_16_22 > ZINC00818702-141 $$$$ ZINC00818702 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.0446 -4.1808 1.7467 C 0 0 0 0 0 0 2.6630 -5.5184 1.1329 C 0 0 0 0 0 0 2.5532 -6.6500 1.9686 C 0 0 0 0 0 0 2.2037 -7.9018 1.4303 C 0 0 0 0 0 0 1.9655 -8.0286 0.0503 C 0 0 0 0 0 0 2.0729 -6.9053 -0.7909 C 0 0 0 0 0 0 2.4151 -5.6388 -0.2577 C 0 0 0 0 0 0 2.5491 -4.4707 -1.0558 N 0 0 0 0 0 0 2.1508 -4.2082 -2.3111 C 0 0 0 0 0 0 1.5923 -5.0088 -3.0593 O 0 0 0 0 0 0 2.4263 -2.7827 -2.8036 C 0 0 0 0 0 0 3.3015 -2.1027 -1.8970 O 0 0 0 0 0 0 2.8270 -0.9382 -1.3410 C 0 0 0 0 0 0 3.6087 0.2207 -1.5040 C 0 0 0 0 0 0 3.1973 1.4451 -0.9501 C 0 0 0 0 0 0 1.9954 1.5202 -0.2178 C 0 0 0 0 0 0 1.2189 0.3568 -0.0349 C 0 0 0 0 0 0 1.6298 -0.8846 -0.5824 C 0 0 0 0 0 0 0.9318 -2.0588 -0.4003 O 0 0 0 0 0 0 -0.2230 -2.0511 0.4255 C 0 0 0 0 0 0 1.5471 2.8463 0.3842 C 0 0 2 0 0 0 0.5674 2.7028 0.8409 H 0 0 0 0 0 0 1.4522 3.9240 -0.6564 C 0 0 0 0 0 0 0.8949 3.9958 -1.9034 C 0 0 0 0 0 0 1.1477 5.2777 -2.3535 N 0 0 0 0 0 0 1.8308 6.0334 -1.4662 N 0 0 0 0 0 0 0.8680 5.6484 -3.2525 H 0 0 0 0 0 0 2.0053 5.2066 -0.4526 C 0 0 0 0 0 0 2.6840 5.6014 0.6687 O 0 0 0 0 0 0 2.9399 4.6193 1.6067 C 0 0 0 0 0 0 2.4657 3.3435 1.5077 C 0 0 0 0 0 0 2.7756 2.3685 2.5057 C 0 0 0 0 0 0 3.0133 1.5994 3.3395 N 0 0 0 0 0 0 3.7380 5.0968 2.6339 N 0 0 0 0 0 0 0.1608 2.9837 -2.7177 C 0 0 0 0 0 0 2.2585 -3.4447 1.5781 H 0 0 0 0 0 0 3.1967 -4.2641 2.8230 H 0 0 0 0 0 0 3.9703 -3.8079 1.3075 H 0 0 0 0 0 0 2.7376 -6.5652 3.0297 H 0 0 0 0 0 0 2.1217 -8.7650 2.0749 H 0 0 0 0 0 0 1.7021 -8.9889 -0.3681 H 0 0 0 0 0 0 1.8932 -7.0438 -1.8459 H 0 0 0 0 0 0 2.9354 -3.6582 -0.5976 H 0 0 0 0 0 0 1.4804 -2.2618 -2.9613 H 0 0 0 0 0 0 2.9163 -2.8400 -3.7757 H 0 0 0 0 0 0 4.5304 0.1684 -2.0650 H 0 0 0 0 0 0 3.8045 2.3283 -1.0936 H 0 0 0 0 0 0 0.3102 0.4339 0.5413 H 0 0 0 0 0 0 -1.0055 -1.4140 0.0114 H 0 0 0 0 0 0 -0.6217 -3.0638 0.4890 H 0 0 0 0 0 0 0.0128 -1.7266 1.4399 H 0 0 0 0 0 0 4.0694 6.0529 2.6258 H 0 0 0 0 0 0 4.0641 4.5292 3.4059 H 0 0 0 0 0 0 -0.4534 2.3468 -2.0810 H 0 0 0 0 0 0 -0.4947 3.4584 -3.4480 H 0 0 0 0 0 0 0.8608 2.3420 -3.2536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818702 > 21_S_23_31_16_22 > 49.2142 > 7.16384e-05 > 1 > 21_S_23_31_16_22 > 21_S_23_31_16_22 > ZINC00818702-142 $$$$ ZINC00818703 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.5315 3.4203 0.2794 C 0 0 0 0 0 0 2.3502 1.9385 0.0234 C 0 0 0 0 0 0 1.1258 1.4504 -0.4738 C 0 0 0 0 0 0 0.9527 0.0730 -0.7108 C 0 0 0 0 0 0 2.0077 -0.8355 -0.4519 C 0 0 0 0 0 0 3.2293 -0.3384 0.0504 C 0 0 0 0 0 0 3.4016 1.0388 0.2870 C 0 0 0 0 0 0 1.9217 -2.2392 -0.6576 N 0 0 0 0 0 0 0.9359 -2.9965 -1.1691 C 0 0 0 0 0 0 -0.1439 -2.5750 -1.5784 O 0 0 0 0 0 0 1.2254 -4.4982 -1.2309 C 0 0 0 0 0 0 2.5227 -4.7499 -0.6950 O 0 0 0 0 0 0 2.9898 -6.0454 -0.6659 C 0 0 0 0 0 0 2.2488 -7.1599 -1.1289 C 0 0 0 0 0 0 2.7946 -8.4540 -1.0643 C 0 0 0 0 0 0 4.0848 -8.6552 -0.5346 C 0 0 0 0 0 0 4.8258 -7.5476 -0.0740 C 0 0 0 0 0 0 4.2859 -6.2387 -0.1377 C 0 0 0 0 0 0 4.9542 -5.1115 0.2954 O 0 0 0 0 0 0 6.2899 -5.2528 0.7550 C 0 0 0 0 0 0 4.6706 -10.0591 -0.4556 C 0 0 1 0 0 0 5.6461 -10.0004 0.0280 H 0 0 0 0 0 0 3.7827 -10.9853 0.3259 C 0 0 0 0 0 0 3.1484 -10.8861 1.6024 C 0 0 0 0 0 0 2.4417 -11.9779 1.9034 N 0 0 0 0 0 0 2.5955 -12.8025 0.8424 N 0 0 0 0 0 0 2.1659 -13.7154 0.7838 H 0 0 0 0 0 0 3.3938 -12.2127 -0.0961 C 0 0 0 0 0 0 3.7587 -12.7357 -1.2915 O 0 0 0 0 0 0 4.4866 -11.9453 -2.1581 C 0 0 0 0 0 0 4.9116 -10.6946 -1.8271 C 0 0 0 0 0 0 5.6610 -9.9001 -2.7482 C 0 0 0 0 0 0 6.2910 -9.2924 -3.5074 N 0 0 0 0 0 0 4.7060 -12.5774 -3.3702 N 0 0 0 0 0 0 3.1873 -9.7459 2.5760 C 0 0 0 0 0 0 1.9348 4.0107 -0.4165 H 0 0 0 0 0 0 2.2199 3.6671 1.2946 H 0 0 0 0 0 0 3.5749 3.7125 0.1586 H 0 0 0 0 0 0 0.3095 2.1284 -0.6764 H 0 0 0 0 0 0 -0.0020 -0.2574 -1.0896 H 0 0 0 0 0 0 4.0485 -1.0113 0.2585 H 0 0 0 0 0 0 4.3443 1.3997 0.6719 H 0 0 0 0 0 0 2.7291 -2.7874 -0.3916 H 0 0 0 0 0 0 0.4612 -5.0248 -0.6573 H 0 0 0 0 0 0 1.1668 -4.8215 -2.2712 H 0 0 0 0 0 0 1.2559 -7.0504 -1.5369 H 0 0 0 0 0 0 2.2137 -9.2961 -1.4140 H 0 0 0 0 0 0 5.8113 -7.7206 0.3290 H 0 0 0 0 0 0 6.3400 -5.8778 1.6475 H 0 0 0 0 0 0 6.9363 -5.6705 -0.0182 H 0 0 0 0 0 0 6.6844 -4.2715 1.0185 H 0 0 0 0 0 0 5.2051 -12.1495 -4.1405 H 0 0 0 0 0 0 4.3482 -13.5062 -3.5490 H 0 0 0 0 0 0 4.1979 -9.3517 2.6770 H 0 0 0 0 0 0 2.5444 -8.9312 2.2428 H 0 0 0 0 0 0 2.8499 -10.0529 3.5663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818703 > 21_R_23_31_16_22 > 44.6815 > 8.71992e-05 > 1 > 21_R_23_31_16_22 > 21_R_23_31_16_22 > ZINC00818703-143 $$$$ ZINC00818703 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.9587 1.5279 -1.0829 C 0 0 0 0 0 0 4.0303 0.3374 -0.9614 C 0 0 0 0 0 0 3.4276 -0.2192 -2.1076 C 0 0 0 0 0 0 2.5641 -1.3253 -1.9892 C 0 0 0 0 0 0 2.2892 -1.8835 -0.7185 C 0 0 0 0 0 0 2.9031 -1.3273 0.4231 C 0 0 0 0 0 0 3.7659 -0.2210 0.3047 C 0 0 0 0 0 0 1.4524 -3.0134 -0.5250 N 0 0 0 0 0 0 0.4691 -3.4955 -1.3037 C 0 0 0 0 0 0 0.1110 -2.9934 -2.3677 O 0 0 0 0 0 0 -0.2604 -4.7414 -0.7839 C 0 0 0 0 0 0 0.3713 -5.2494 0.3953 O 0 0 0 0 0 0 1.3936 -6.1499 0.2061 C 0 0 0 0 0 0 1.2078 -7.3309 -0.5446 C 0 0 0 0 0 0 2.2659 -8.2419 -0.7075 C 0 0 0 0 0 0 3.5180 -7.9867 -0.1119 C 0 0 0 0 0 0 3.7006 -6.8123 0.6481 C 0 0 0 0 0 0 2.6397 -5.8875 0.8171 C 0 0 0 0 0 0 2.7449 -4.7180 1.5424 O 0 0 0 0 0 0 4.0043 -4.3953 2.1148 C 0 0 0 0 0 0 4.6604 -8.9812 -0.2786 C 0 0 1 0 0 0 5.5227 -8.6123 0.2774 H 0 0 0 0 0 0 4.2821 -10.3391 0.2372 C 0 0 0 0 0 0 3.7023 -10.7894 1.3912 C 0 0 0 0 0 0 3.6213 -12.1627 1.2590 N 0 0 0 0 0 0 4.1180 -12.6196 0.0888 N 0 0 0 0 0 0 3.2317 -12.7950 1.9460 H 0 0 0 0 0 0 4.5102 -11.5127 -0.5133 C 0 0 0 0 0 0 5.0688 -11.5516 -1.7623 O 0 0 0 0 0 0 5.3236 -10.3305 -2.3572 C 0 0 0 0 0 0 5.1308 -9.1335 -1.7309 C 0 0 0 0 0 0 5.4115 -7.9046 -2.4039 C 0 0 0 0 0 0 5.6760 -6.9241 -2.9616 N 0 0 0 0 0 0 5.7836 -10.4866 -3.6550 N 0 0 0 0 0 0 3.2077 -10.0623 2.5966 C 0 0 0 0 0 0 4.5648 2.3734 -0.5184 H 0 0 0 0 0 0 5.9452 1.2803 -0.6901 H 0 0 0 0 0 0 5.0754 1.8384 -2.1216 H 0 0 0 0 0 0 3.6237 0.1941 -3.0862 H 0 0 0 0 0 0 2.1295 -1.7372 -2.8879 H 0 0 0 0 0 0 2.7072 -1.7405 1.4013 H 0 0 0 0 0 0 4.2225 0.1982 1.1894 H 0 0 0 0 0 0 1.5892 -3.5387 0.3312 H 0 0 0 0 0 0 -1.2795 -4.4533 -0.5261 H 0 0 0 0 0 0 -0.3402 -5.4737 -1.5869 H 0 0 0 0 0 0 0.2489 -7.5544 -0.9879 H 0 0 0 0 0 0 2.1099 -9.1460 -1.2799 H 0 0 0 0 0 0 4.6658 -6.6369 1.0967 H 0 0 0 0 0 0 4.3217 -5.1503 2.8353 H 0 0 0 0 0 0 4.7711 -4.2792 1.3474 H 0 0 0 0 0 0 3.9275 -3.4483 2.6484 H 0 0 0 0 0 0 5.9971 -9.7143 -4.2738 H 0 0 0 0 0 0 5.8784 -11.4087 -4.0605 H 0 0 0 0 0 0 3.8849 -9.2506 2.8626 H 0 0 0 0 0 0 2.2262 -9.6272 2.4055 H 0 0 0 0 0 0 3.1245 -10.7254 3.4577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818703 > 21_R_23_31_16_22 > 50.7212 > 0.000101777 > 1 > 21_R_23_31_16_22 > 21_R_23_31_16_22 > ZINC00818703-144 $$$$ ZINC00818704 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.2515 -0.9478 -1.9476 C 0 0 0 0 0 0 4.8964 -1.5718 -1.6868 C 0 0 0 0 0 0 4.0530 -1.9033 -2.7654 C 0 0 0 0 0 0 2.7930 -2.4862 -2.5301 C 0 0 0 0 0 0 2.3613 -2.7436 -1.2066 C 0 0 0 0 0 0 3.2096 -2.4031 -0.1319 C 0 0 0 0 0 0 4.4688 -1.8196 -0.3677 C 0 0 0 0 0 0 1.1328 -3.3751 -0.8767 N 0 0 0 0 0 0 0.1428 -3.8289 -1.6654 C 0 0 0 0 0 0 0.0144 -3.5590 -2.8577 O 0 0 0 0 0 0 -0.9101 -4.7174 -0.9798 C 0 0 0 0 0 0 -0.4395 -5.2263 0.2753 O 0 0 0 0 0 0 0.6164 -6.1124 0.2469 C 0 0 0 0 0 0 0.6835 -7.1859 -0.6687 C 0 0 0 0 0 0 1.8313 -7.9961 -0.7248 C 0 0 0 0 0 0 2.9154 -7.7493 0.1421 C 0 0 0 0 0 0 2.8284 -6.7081 1.0886 C 0 0 0 0 0 0 1.6808 -5.8816 1.1457 C 0 0 0 0 0 0 1.5590 -4.7979 1.9902 O 0 0 0 0 0 0 2.5055 -4.6589 3.0397 C 0 0 0 0 0 0 4.1979 -8.5587 0.0174 C 0 0 2 0 0 0 4.8574 -8.2881 0.8425 H 0 0 0 0 0 0 4.8888 -8.2760 -1.2872 C 0 0 0 0 0 0 5.1838 -7.0742 -2.0058 C 0 0 0 0 0 0 5.8388 -7.3155 -3.1441 N 0 0 0 0 0 0 5.9719 -8.6599 -3.2001 N 0 0 0 0 0 0 6.4239 -9.1396 -3.9659 H 0 0 0 0 0 0 5.4062 -9.2317 -2.0964 C 0 0 0 0 0 0 5.3316 -10.5565 -1.8206 O 0 0 0 0 0 0 4.5696 -10.9587 -0.7419 C 0 0 0 0 0 0 3.9993 -10.0729 0.1207 C 0 0 0 0 0 0 3.2063 -10.5188 1.2225 C 0 0 0 0 0 0 2.5899 -10.9186 2.1184 N 0 0 0 0 0 0 4.4615 -12.3372 -0.6725 N 0 0 0 0 0 0 4.8472 -5.6557 -1.6445 C 0 0 0 0 0 0 6.1514 0.1309 -2.0696 H 0 0 0 0 0 0 6.9378 -1.1388 -1.1223 H 0 0 0 0 0 0 6.6964 -1.3567 -2.8554 H 0 0 0 0 0 0 4.3681 -1.7173 -3.7820 H 0 0 0 0 0 0 2.1846 -2.7366 -3.3854 H 0 0 0 0 0 0 2.9007 -2.5917 0.8857 H 0 0 0 0 0 0 5.1039 -1.5649 0.4683 H 0 0 0 0 0 0 1.0276 -3.6619 0.0890 H 0 0 0 0 0 0 -1.7915 -4.1059 -0.7869 H 0 0 0 0 0 0 -1.2327 -5.5114 -1.6527 H 0 0 0 0 0 0 -0.1283 -7.3855 -1.3512 H 0 0 0 0 0 0 1.8895 -8.7871 -1.4594 H 0 0 0 0 0 0 3.6728 -6.5283 1.7354 H 0 0 0 0 0 0 2.5565 -5.5583 3.6552 H 0 0 0 0 0 0 3.4985 -4.4287 2.6517 H 0 0 0 0 0 0 2.2063 -3.8339 3.6860 H 0 0 0 0 0 0 4.9038 -12.9323 -1.3601 H 0 0 0 0 0 0 3.9264 -12.8199 0.0389 H 0 0 0 0 0 0 5.1159 -5.4368 -0.6119 H 0 0 0 0 0 0 5.3716 -4.9414 -2.2800 H 0 0 0 0 0 0 3.7790 -5.4694 -1.7564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818704 > 21_S_23_31_16_22 > 43.1383 > 7.94774e-05 > 1 > 21_S_23_31_16_22 > 21_S_23_31_16_22 > ZINC00818704-145 $$$$ ZINC00818704 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.2183 -0.8961 -2.0237 C 0 0 0 0 0 0 4.8760 -1.5417 -1.7484 C 0 0 0 0 0 0 3.9161 -1.6461 -2.7745 C 0 0 0 0 0 0 2.6679 -2.2474 -2.5221 C 0 0 0 0 0 0 2.3687 -2.7595 -1.2368 C 0 0 0 0 0 0 3.3314 -2.6410 -0.2121 C 0 0 0 0 0 0 4.5791 -2.0401 -0.4648 C 0 0 0 0 0 0 1.1490 -3.4041 -0.8991 N 0 0 0 0 0 0 0.1904 -3.9182 -1.6902 C 0 0 0 0 0 0 0.1120 -3.7436 -2.9044 O 0 0 0 0 0 0 -0.8746 -4.7753 -0.9836 C 0 0 0 0 0 0 -0.4010 -5.2748 0.2741 O 0 0 0 0 0 0 0.6586 -6.1566 0.2486 C 0 0 0 0 0 0 0.7400 -7.2207 -0.6770 C 0 0 0 0 0 0 1.8974 -8.0161 -0.7389 C 0 0 0 0 0 0 2.9780 -7.7624 0.1304 C 0 0 0 0 0 0 2.8735 -6.7379 1.0931 C 0 0 0 0 0 0 1.7143 -5.9286 1.1581 C 0 0 0 0 0 0 1.5781 -4.8602 2.0188 O 0 0 0 0 0 0 2.4558 -4.7897 3.1332 C 0 0 0 0 0 0 4.2788 -8.5385 -0.0196 C 0 0 2 0 0 0 4.9442 -8.2543 0.7960 H 0 0 0 0 0 0 4.9367 -8.2211 -1.3316 C 0 0 0 0 0 0 5.1361 -7.0722 -2.0494 C 0 0 0 0 0 0 5.8097 -7.4596 -3.1922 N 0 0 0 0 0 0 6.0539 -8.7873 -3.2503 N 0 0 0 0 0 0 6.0956 -6.8391 -3.9385 H 0 0 0 0 0 0 5.5193 -9.2301 -2.1281 C 0 0 0 0 0 0 5.5274 -10.5647 -1.8220 O 0 0 0 0 0 0 4.7455 -10.9486 -0.7487 C 0 0 0 0 0 0 4.1265 -10.0616 0.0833 C 0 0 0 0 0 0 3.3161 -10.5198 1.1677 C 0 0 0 0 0 0 2.6862 -10.9236 2.0526 N 0 0 0 0 0 0 4.6686 -12.3284 -0.6454 N 0 0 0 0 0 0 4.7473 -5.6536 -1.7865 C 0 0 0 0 0 0 6.6038 -0.4030 -1.1308 H 0 0 0 0 0 0 6.9406 -1.6486 -2.3406 H 0 0 0 0 0 0 6.1357 -0.1460 -2.8109 H 0 0 0 0 0 0 4.1282 -1.2634 -3.7624 H 0 0 0 0 0 0 1.9578 -2.3018 -3.3331 H 0 0 0 0 0 0 3.1222 -3.0191 0.7776 H 0 0 0 0 0 0 5.3051 -1.9625 0.3315 H 0 0 0 0 0 0 1.0418 -3.6756 0.0708 H 0 0 0 0 0 0 -1.7419 -4.1437 -0.7917 H 0 0 0 0 0 0 -1.2195 -5.5738 -1.6399 H 0 0 0 0 0 0 -0.0659 -7.4217 -1.3662 H 0 0 0 0 0 0 1.9688 -8.7963 -1.4840 H 0 0 0 0 0 0 3.7140 -6.5525 1.7434 H 0 0 0 0 0 0 2.4606 -5.7220 3.7001 H 0 0 0 0 0 0 3.4736 -4.5499 2.8236 H 0 0 0 0 0 0 2.1217 -3.9981 3.8038 H 0 0 0 0 0 0 5.1320 -12.9212 -1.3220 H 0 0 0 0 0 0 4.1151 -12.8115 0.0509 H 0 0 0 0 0 0 4.9697 -5.3738 -0.7571 H 0 0 0 0 0 0 5.2765 -4.9611 -2.4412 H 0 0 0 0 0 0 3.6775 -5.5116 -1.9452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818704 > 21_S_23_31_16_22 > 49.2936 > 0.000101253 > 1 > 21_S_23_31_16_22 > 21_S_23_31_16_22 > ZINC00818704-146 $$$$ ZINC00818707 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -12.0440 0.7487 -2.1740 C 0 0 0 0 0 0 -11.8070 1.3722 -0.8313 C 0 0 0 0 0 0 -10.8827 0.9736 0.1824 C 0 0 0 0 0 0 -11.1077 1.8883 1.1558 C 0 0 0 0 0 0 -12.0881 2.7569 0.7678 N 0 0 0 0 0 0 -12.4516 3.5354 1.2998 H 0 0 0 0 0 0 -12.5282 2.4358 -0.4703 N 0 0 0 0 0 0 -10.4318 1.9036 2.3298 O 0 0 0 0 0 0 -9.4454 0.9592 2.5318 C 0 0 0 0 0 0 -9.1537 -0.0044 1.6145 C 0 0 0 0 0 0 -9.8682 -0.1349 0.2675 C 0 0 1 0 0 0 -9.1136 0.0336 -0.5010 H 0 0 0 0 0 0 -10.4746 -1.5247 0.0507 C 0 0 0 0 0 0 -11.7959 -1.7979 0.4755 C 0 0 0 0 0 0 -12.3651 -3.0678 0.2766 C 0 0 0 0 0 0 -11.6140 -4.0805 -0.3430 C 0 0 0 0 0 0 -10.2924 -3.8266 -0.7530 C 0 0 0 0 0 0 -9.7054 -2.5513 -0.5529 C 0 0 0 0 0 0 -8.4054 -2.2522 -0.9031 O 0 0 0 0 0 0 -7.5753 -3.3005 -1.3950 C 0 0 0 0 0 0 -6.1566 -2.7655 -1.5867 C 0 0 0 0 0 0 -5.5779 -2.9608 -2.6542 O 0 0 0 0 0 0 -5.6220 -2.1269 -0.5309 N 0 0 0 0 0 0 -4.3469 -1.5136 -0.4008 C 0 0 0 0 0 0 -3.5589 -1.0999 -1.5002 C 0 0 0 0 0 0 -2.3141 -0.4778 -1.2866 C 0 0 0 0 0 0 -1.8316 -0.2493 0.0162 C 0 0 0 0 0 0 -2.6264 -0.6539 1.1163 C 0 0 0 0 0 0 -3.8723 -1.2754 0.9053 C 0 0 0 0 0 0 -0.6038 0.3649 0.1289 O 0 0 0 0 0 0 -0.0808 0.5830 1.4307 C 0 0 0 0 0 0 -8.1045 -0.9472 1.8379 C 0 0 0 0 0 0 -7.2231 -1.6853 2.0049 N 0 0 0 0 0 0 -8.8180 1.1269 3.7548 N 0 0 0 0 0 0 -12.8961 0.0702 -2.1404 H 0 0 0 0 0 0 -12.2482 1.5059 -2.9311 H 0 0 0 0 0 0 -11.1766 0.1763 -2.5020 H 0 0 0 0 0 0 -12.3883 -1.0306 0.9535 H 0 0 0 0 0 0 -13.3785 -3.2628 0.5976 H 0 0 0 0 0 0 -12.0501 -5.0564 -0.5001 H 0 0 0 0 0 0 -9.7502 -4.6349 -1.2190 H 0 0 0 0 0 0 -7.9538 -3.6710 -2.3490 H 0 0 0 0 0 0 -7.5360 -4.1327 -0.6904 H 0 0 0 0 0 0 -6.2013 -2.1189 0.3029 H 0 0 0 0 0 0 -3.8906 -1.2418 -2.5177 H 0 0 0 0 0 0 -1.7211 -0.1698 -2.1350 H 0 0 0 0 0 0 -2.3039 -0.4991 2.1339 H 0 0 0 0 0 0 -4.4594 -1.5753 1.7613 H 0 0 0 0 0 0 0.8955 1.0608 1.3504 H 0 0 0 0 0 0 -0.7242 1.2440 2.0129 H 0 0 0 0 0 0 0.0552 -0.3564 1.9683 H 0 0 0 0 0 0 -8.0812 0.5221 4.0945 H 0 0 0 0 0 0 -9.0992 1.8641 4.3872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818707 > 11_R_3_10_13_12 > 39.6764 > 0.000125068 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818707-147 $$$$ ZINC00818707 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.1133 0.1283 -1.8685 C 0 0 0 0 0 0 -8.0263 0.6920 -0.4884 C 0 0 0 0 0 0 -8.4215 0.2207 0.7363 C 0 0 0 0 0 0 -8.0515 1.2484 1.6316 C 0 0 0 0 0 0 -7.4545 2.2760 1.0598 N 0 0 0 0 0 0 -7.0324 2.5169 -0.9500 H 0 0 0 0 0 0 -7.4446 1.9211 -0.2435 N 0 0 0 0 0 0 -8.2791 1.2306 2.9819 O 0 0 0 0 0 0 -9.1483 0.2571 3.4359 C 0 0 0 0 0 0 -9.5710 -0.7841 2.6624 C 0 0 0 0 0 0 -9.0559 -1.0475 1.2418 C 0 0 1 0 0 0 -8.2720 -1.7883 1.3789 H 0 0 0 0 0 0 -10.1027 -1.6175 0.2889 C 0 0 0 0 0 0 -11.1949 -0.8071 -0.0924 C 0 0 0 0 0 0 -12.1788 -1.2997 -0.9683 C 0 0 0 0 0 0 -12.0814 -2.6126 -1.4617 C 0 0 0 0 0 0 -10.9977 -3.4276 -1.0853 C 0 0 0 0 0 0 -9.9923 -2.9363 -0.2208 C 0 0 0 0 0 0 -8.9383 -3.7335 0.1700 O 0 0 0 0 0 0 -8.1867 -4.3636 -0.8723 C 0 0 0 0 0 0 -7.1115 -3.3996 -1.3793 C 0 0 0 0 0 0 -6.9787 -3.2089 -2.5865 O 0 0 0 0 0 0 -6.3758 -2.8086 -0.4227 N 0 0 0 0 0 0 -5.4163 -1.7696 -0.5453 C 0 0 0 0 0 0 -4.6835 -1.5164 -1.7276 C 0 0 0 0 0 0 -3.7836 -0.4351 -1.7843 C 0 0 0 0 0 0 -3.5928 0.4079 -0.6726 C 0 0 0 0 0 0 -4.3022 0.1313 0.5209 C 0 0 0 0 0 0 -5.1944 -0.9551 0.5837 C 0 0 0 0 0 0 -2.7160 1.4585 -0.8269 O 0 0 0 0 0 0 -2.5818 2.3785 0.2471 C 0 0 0 0 0 0 -10.4983 -1.7441 3.1755 C 0 0 0 0 0 0 -11.2353 -2.5052 3.6454 N 0 0 0 0 0 0 -9.5339 0.4893 4.7464 N 0 0 0 0 0 0 -7.1232 0.0311 -2.3139 H 0 0 0 0 0 0 -8.5723 -0.8587 -1.8707 H 0 0 0 0 0 0 -8.7135 0.7703 -2.5127 H 0 0 0 0 0 0 -11.2766 0.2024 0.2853 H 0 0 0 0 0 0 -13.0115 -0.6733 -1.2550 H 0 0 0 0 0 0 -12.8431 -2.9990 -2.1233 H 0 0 0 0 0 0 -10.9599 -4.4411 -1.4554 H 0 0 0 0 0 0 -8.7950 -4.7156 -1.7050 H 0 0 0 0 0 0 -7.6940 -5.2439 -0.4592 H 0 0 0 0 0 0 -6.6593 -3.0474 0.5144 H 0 0 0 0 0 0 -4.8023 -2.1326 -2.6064 H 0 0 0 0 0 0 -3.2389 -0.2427 -2.6968 H 0 0 0 0 0 0 -4.1927 0.7461 1.4011 H 0 0 0 0 0 0 -5.7355 -1.1266 1.5023 H 0 0 0 0 0 0 -1.8945 3.1730 -0.0431 H 0 0 0 0 0 0 -3.5368 2.8435 0.4967 H 0 0 0 0 0 0 -2.1714 1.8962 1.1352 H 0 0 0 0 0 0 -10.2243 -0.0686 5.2334 H 0 0 0 0 0 0 -9.2267 1.3216 5.2328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818707 > 11_R_3_10_13_12 > 47.5686 > 0.000141918 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC00818707-148 $$$$ ZINC00818708 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.7327 0.3157 3.4497 C 0 0 0 0 0 0 -2.4972 -0.2606 2.2960 C 0 0 0 0 0 0 -2.8693 0.3740 1.0714 C 0 0 0 0 0 0 -3.5326 -0.6132 0.4231 C 0 0 0 0 0 0 -3.5511 -1.7469 1.1852 N 0 0 0 0 0 0 -3.9783 -2.6304 0.9444 H 0 0 0 0 0 0 -2.9036 -1.5307 2.3530 N 0 0 0 0 0 0 -4.0851 -0.4541 -0.8036 O 0 0 0 0 0 0 -3.9931 0.7827 -1.4097 C 0 0 0 0 0 0 -3.3394 1.8324 -0.8388 C 0 0 0 0 0 0 -2.6564 1.7616 0.5289 C 0 0 2 0 0 0 -3.1827 2.4648 1.1746 H 0 0 0 0 0 0 -1.1805 2.1681 0.4758 C 0 0 0 0 0 0 -0.1840 1.1958 0.2259 C 0 0 0 0 0 0 1.1741 1.5559 0.1807 C 0 0 0 0 0 0 1.5483 2.8956 0.3778 C 0 0 0 0 0 0 0.5650 3.8750 0.6085 C 0 0 0 0 0 0 -0.8086 3.5249 0.6508 C 0 0 0 0 0 0 -1.8192 4.4441 0.8404 O 0 0 0 0 0 0 -1.4797 5.8267 0.8931 C 0 0 0 0 0 0 -2.7629 6.6530 0.9733 C 0 0 0 0 0 0 -2.8679 7.5210 1.8381 O 0 0 0 0 0 0 -3.6970 6.3789 0.0455 N 0 0 0 0 0 0 -4.9828 6.9558 -0.1353 C 0 0 0 0 0 0 -5.5948 6.7937 -1.3951 C 0 0 0 0 0 0 -6.8771 7.3191 -1.6454 C 0 0 0 0 0 0 -7.5782 8.0133 -0.6295 C 0 0 0 0 0 0 -6.9693 8.1625 0.6311 C 0 0 0 0 0 0 -5.6869 7.6391 0.8836 C 0 0 0 0 0 0 -8.8337 8.5582 -0.7852 O 0 0 0 0 0 0 -9.4599 8.4462 -2.0545 C 0 0 0 0 0 0 -3.2901 3.1098 -1.4755 C 0 0 0 0 0 0 -3.2884 4.1579 -1.9766 N 0 0 0 0 0 0 -4.6379 0.8023 -2.6350 N 0 0 0 0 0 0 -1.8008 1.4032 3.4646 H 0 0 0 0 0 0 -2.1146 -0.0543 4.4014 H 0 0 0 0 0 0 -0.6778 0.0500 3.3860 H 0 0 0 0 0 0 -0.4538 0.1605 0.0724 H 0 0 0 0 0 0 1.9277 0.8032 -0.0026 H 0 0 0 0 0 0 2.5916 3.1746 0.3468 H 0 0 0 0 0 0 0.8967 4.8923 0.7484 H 0 0 0 0 0 0 -0.8610 6.0345 1.7677 H 0 0 0 0 0 0 -0.9314 6.1301 -0.0000 H 0 0 0 0 0 0 -3.4234 5.6877 -0.6462 H 0 0 0 0 0 0 -5.0804 6.2685 -2.1870 H 0 0 0 0 0 0 -7.3005 7.1748 -2.6270 H 0 0 0 0 0 0 -7.4944 8.6850 1.4170 H 0 0 0 0 0 0 -5.2678 7.7685 1.8700 H 0 0 0 0 0 0 -9.6255 7.4029 -2.3264 H 0 0 0 0 0 0 -10.4331 8.9357 -2.0196 H 0 0 0 0 0 0 -8.8729 8.9350 -2.8332 H 0 0 0 0 0 0 -4.6658 1.6124 -3.2409 H 0 0 0 0 0 0 -5.0948 -0.0244 -2.9960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818708 > 11_S_3_10_13_12 > 39.6752 > 0.000139978 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818708-149 $$$$ ZINC00818708 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.6618 3.4747 2.3328 C 0 0 0 0 0 0 -4.2777 2.8053 1.1485 C 0 0 0 0 0 0 -3.8003 2.4947 -0.0980 C 0 0 0 0 0 0 -4.8919 1.8613 -0.7319 C 0 0 0 0 0 0 -5.9795 1.7850 0.0101 N 0 0 0 0 0 0 -6.2238 2.4735 1.9445 H 0 0 0 0 0 0 -5.5887 2.3696 1.1635 N 0 0 0 0 0 0 -4.8700 1.3466 -2.0009 O 0 0 0 0 0 0 -3.6224 1.2242 -2.5823 C 0 0 0 0 0 0 -2.4983 1.7956 -2.0619 C 0 0 0 0 0 0 -2.5064 2.7161 -0.8349 C 0 0 2 0 0 0 -2.5231 3.7178 -1.2572 H 0 0 0 0 0 0 -1.2758 2.5850 0.0579 C 0 0 0 0 0 0 -1.0719 1.3825 0.7703 C 0 0 0 0 0 0 0.0514 1.2262 1.6019 C 0 0 0 0 0 0 0.9854 2.2705 1.7186 C 0 0 0 0 0 0 0.7913 3.4712 1.0106 C 0 0 0 0 0 0 -0.3446 3.6467 0.1869 C 0 0 0 0 0 0 -0.5330 4.8107 -0.5264 O 0 0 0 0 0 0 -0.4794 6.0349 0.2132 C 0 0 0 0 0 0 -1.8552 6.3257 0.8173 C 0 0 0 0 0 0 -1.9526 6.6230 2.0062 O 0 0 0 0 0 0 -2.8886 6.2188 -0.0350 N 0 0 0 0 0 0 -4.2811 6.2753 0.2351 C 0 0 0 0 0 0 -5.1429 5.6094 -0.6599 C 0 0 0 0 0 0 -6.5300 5.5710 -0.4263 C 0 0 0 0 0 0 -7.0853 6.2240 0.7005 C 0 0 0 0 0 0 -6.2260 6.9258 1.5677 C 0 0 0 0 0 0 -4.8366 6.9570 1.3422 C 0 0 0 0 0 0 -8.4262 6.2220 1.0143 O 0 0 0 0 0 0 -9.2981 5.4403 0.2103 C 0 0 0 0 0 0 -1.2272 1.6069 -2.6892 C 0 0 0 0 0 0 -0.2250 1.4389 -3.2466 N 0 0 0 0 0 0 -3.6684 0.4463 -3.7281 N 0 0 0 0 0 0 -4.2205 4.3684 2.6108 H 0 0 0 0 0 0 -3.6444 2.8045 3.1919 H 0 0 0 0 0 0 -2.6355 3.7782 2.1336 H 0 0 0 0 0 0 -1.7853 0.5750 0.6830 H 0 0 0 0 0 0 0.2003 0.3029 2.1435 H 0 0 0 0 0 0 1.8570 2.1483 2.3453 H 0 0 0 0 0 0 1.5367 4.2475 1.0950 H 0 0 0 0 0 0 0.2810 6.0468 0.9936 H 0 0 0 0 0 0 -0.2262 6.8426 -0.4736 H 0 0 0 0 0 0 -2.6241 5.9166 -0.9592 H 0 0 0 0 0 0 -4.7488 5.0838 -1.5169 H 0 0 0 0 0 0 -7.1439 5.0192 -1.1215 H 0 0 0 0 0 0 -6.6383 7.4390 2.4239 H 0 0 0 0 0 0 -4.2155 7.5027 2.0368 H 0 0 0 0 0 0 -9.0074 4.3886 0.2115 H 0 0 0 0 0 0 -10.3098 5.5028 0.6107 H 0 0 0 0 0 0 -9.3273 5.8062 -0.8168 H 0 0 0 0 0 0 -2.8465 0.1770 -4.2545 H 0 0 0 0 0 0 -4.5317 0.0029 -4.0140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00818708 > 11_S_3_10_13_12 > 47.5686 > 0.000118027 > 1 > 11_S_3_10_13_12 > 11_S_3_10_13_12 > ZINC00818708-150 $$$$ ZINC00818709 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.2171 5.1276 -0.8232 C 0 0 0 0 0 0 1.3625 3.6213 -1.0463 C 0 0 0 0 0 0 1.3911 2.9830 0.2217 O 0 0 0 0 0 0 1.5015 1.6102 0.2609 C 0 0 0 0 0 0 1.5014 1.0068 1.5330 C 0 0 0 0 0 0 1.6096 -0.3899 1.6733 C 0 0 0 0 0 0 1.7146 -1.2149 0.5292 C 0 0 0 0 0 0 1.7271 -0.6132 -0.7458 C 0 0 0 0 0 0 1.6178 0.7840 -0.8834 C 0 0 0 0 0 0 1.8501 -2.6282 0.5858 N 0 0 0 0 0 0 1.5401 -3.4747 1.5837 C 0 0 0 0 0 0 1.0247 -3.1425 2.6498 O 0 0 0 0 0 0 1.8315 -4.9517 1.3208 C 0 0 0 0 0 0 3.1787 -5.0884 0.8780 O 0 0 0 0 0 0 3.6162 -6.3328 0.4753 C 0 0 0 0 0 0 2.8267 -7.5064 0.5761 C 0 0 0 0 0 0 3.3165 -8.7425 0.1163 C 0 0 0 0 0 0 4.5975 -8.8230 -0.4549 C 0 0 0 0 0 0 5.3917 -7.6674 -0.5553 C 0 0 0 0 0 0 4.9178 -6.4225 -0.0795 C 0 0 0 0 0 0 5.7956 -5.1719 -0.1889 C 0 0 1 0 0 0 5.5132 -4.4840 0.6083 H 0 0 0 0 0 0 7.2656 -5.4668 -0.0575 C 0 0 0 0 0 0 8.0440 -6.1062 0.9555 C 0 0 0 0 0 0 9.3418 -6.1491 0.6465 N 0 0 0 0 0 0 9.4388 -5.5369 -0.5558 N 0 0 0 0 0 0 10.3143 -5.4129 -1.0447 H 0 0 0 0 0 0 8.2039 -5.1292 -0.9742 C 0 0 0 0 0 0 7.9146 -4.4781 -2.1265 O 0 0 0 0 0 0 6.6040 -4.1157 -2.3646 C 0 0 0 0 0 0 5.5916 -4.4189 -1.5055 C 0 0 0 0 0 0 4.2505 -4.0011 -1.7633 C 0 0 0 0 0 0 3.1689 -3.6234 -1.9557 N 0 0 0 0 0 0 6.4719 -3.4246 -3.5572 N 0 0 0 0 0 0 7.5789 -6.7079 2.2475 C 0 0 0 0 0 0 1.1903 5.6630 -1.7721 H 0 0 0 0 0 0 0.2974 5.3539 -0.2832 H 0 0 0 0 0 0 2.0519 5.5172 -0.2403 H 0 0 0 0 0 0 2.2836 3.4192 -1.5952 H 0 0 0 0 0 0 0.5222 3.2554 -1.6384 H 0 0 0 0 0 0 1.4186 1.6250 2.4147 H 0 0 0 0 0 0 1.6172 -0.8037 2.6703 H 0 0 0 0 0 0 1.8141 -1.2215 -1.6345 H 0 0 0 0 0 0 1.6259 1.1964 -1.8800 H 0 0 0 0 0 0 2.1944 -3.0716 -0.2602 H 0 0 0 0 0 0 1.6720 -5.5204 2.2385 H 0 0 0 0 0 0 1.1319 -5.3102 0.5643 H 0 0 0 0 0 0 1.8353 -7.4895 1.0021 H 0 0 0 0 0 0 2.7053 -9.6297 0.1977 H 0 0 0 0 0 0 4.9731 -9.7706 -0.8142 H 0 0 0 0 0 0 6.3747 -7.7477 -0.9973 H 0 0 0 0 0 0 5.5869 -3.0900 -3.9162 H 0 0 0 0 0 0 7.2739 -3.2453 -4.1465 H 0 0 0 0 0 0 6.6250 -6.2834 2.5599 H 0 0 0 0 0 0 7.4459 -7.7848 2.1469 H 0 0 0 0 0 0 8.2987 -6.5324 3.0471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818709 > 21_R_23_31_20_22 > 37.9686 > 7.81582e-05 > 1 > 21_R_23_31_20_22 > 21_R_23_31_20_22 > ZINC00818709-151 $$$$ ZINC00818709 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.9782 3.8319 0.0659 C 0 0 0 0 0 0 3.5811 2.4016 -0.3030 C 0 0 0 0 0 0 3.0114 1.7860 0.8435 O 0 0 0 0 0 0 2.6375 0.4633 0.7536 C 0 0 0 0 0 0 2.1763 -0.1521 1.9332 C 0 0 0 0 0 0 1.8031 -1.5096 1.9442 C 0 0 0 0 0 0 1.8911 -2.2799 0.7619 C 0 0 0 0 0 0 2.3076 -1.6553 -0.4312 C 0 0 0 0 0 0 2.6899 -0.3011 -0.4368 C 0 0 0 0 0 0 1.5835 -3.6644 0.7005 N 0 0 0 0 0 0 1.6228 -4.5853 1.6783 C 0 0 0 0 0 0 1.8192 -4.3410 2.8670 O 0 0 0 0 0 0 1.4123 -6.0306 1.2206 C 0 0 0 0 0 0 2.2586 -6.3029 0.0989 O 0 0 0 0 0 0 3.5527 -6.6867 0.3769 C 0 0 0 0 0 0 3.8227 -7.7657 1.2502 C 0 0 0 0 0 0 5.1471 -8.1637 1.5108 C 0 0 0 0 0 0 6.2175 -7.4949 0.8915 C 0 0 0 0 0 0 5.9599 -6.4331 0.0060 C 0 0 0 0 0 0 4.6339 -6.0252 -0.2593 C 0 0 0 0 0 0 4.3951 -4.8693 -1.2266 C 0 0 1 0 0 0 3.3284 -4.6622 -1.2624 H 0 0 0 0 0 0 5.1065 -3.6041 -0.8271 C 0 0 0 0 0 0 5.3857 -2.9757 0.3584 C 0 0 0 0 0 0 6.0211 -1.7981 0.0141 N 0 0 0 0 0 0 6.1825 -1.6380 -1.3175 N 0 0 0 0 0 0 6.3374 -1.0976 0.6724 H 0 0 0 0 0 0 5.6365 -2.7347 -1.8057 C 0 0 0 0 0 0 5.6174 -2.9692 -3.1549 O 0 0 0 0 0 0 5.2849 -4.2539 -3.5406 C 0 0 0 0 0 0 4.7632 -5.1780 -2.6834 C 0 0 0 0 0 0 4.4693 -6.5038 -3.1314 C 0 0 0 0 0 0 4.2311 -7.5582 -3.5494 N 0 0 0 0 0 0 5.5639 -4.4718 -4.8803 N 0 0 0 0 0 0 5.1200 -3.3345 1.7833 C 0 0 0 0 0 0 4.4217 4.3461 -0.7866 H 0 0 0 0 0 0 3.1101 4.4058 0.3906 H 0 0 0 0 0 0 4.7061 3.8371 0.8773 H 0 0 0 0 0 0 4.4626 1.8501 -0.6350 H 0 0 0 0 0 0 2.8604 2.4210 -1.1219 H 0 0 0 0 0 0 2.1188 0.4236 2.8452 H 0 0 0 0 0 0 1.4622 -1.9411 2.8735 H 0 0 0 0 0 0 2.3800 -2.2160 -1.3512 H 0 0 0 0 0 0 3.0353 0.1218 -1.3677 H 0 0 0 0 0 0 1.4587 -4.0541 -0.2203 H 0 0 0 0 0 0 1.5559 -6.7124 2.0583 H 0 0 0 0 0 0 0.3748 -6.1455 0.9064 H 0 0 0 0 0 0 3.0173 -8.3130 1.7163 H 0 0 0 0 0 0 5.3407 -8.9892 2.1804 H 0 0 0 0 0 0 7.2349 -7.8009 1.0890 H 0 0 0 0 0 0 6.7870 -5.9243 -0.4689 H 0 0 0 0 0 0 5.4613 -5.3712 -5.3338 H 0 0 0 0 0 0 6.0115 -3.7541 -5.4355 H 0 0 0 0 0 0 4.5353 -2.5596 2.2789 H 0 0 0 0 0 0 4.5646 -4.2672 1.8650 H 0 0 0 0 0 0 6.0530 -3.4593 2.3323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818709 > 21_R_23_31_20_22 > 45.8201 > 0.000123872 > 1 > 21_R_23_31_20_22 > 21_R_23_31_20_22 > ZINC00818709-152 $$$$ ZINC00818710 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.2444 0.2648 -1.5562 C 0 0 0 0 0 0 0.1796 0.8147 -1.6528 C 0 0 0 0 0 0 0.5160 1.4041 -0.4056 O 0 0 0 0 0 0 1.7592 1.9823 -0.2691 C 0 0 0 0 0 0 2.7458 2.0070 -1.2847 C 0 0 0 0 0 0 3.9915 2.6217 -1.0537 C 0 0 0 0 0 0 4.2763 3.2297 0.1861 C 0 0 0 0 0 0 3.2957 3.1960 1.2049 C 0 0 0 0 0 0 2.0515 2.5800 0.9718 C 0 0 0 0 0 0 5.5628 3.8106 0.3486 N 0 0 0 0 0 0 5.9797 4.7203 1.2469 C 0 0 0 0 0 0 5.2610 5.2512 2.0919 O 0 0 0 0 0 0 7.4509 5.1236 1.1548 C 0 0 0 0 0 0 8.2557 3.9481 1.1438 O 0 0 0 0 0 0 9.6148 4.0824 0.9511 C 0 0 0 0 0 0 10.2692 5.3376 0.8666 C 0 0 0 0 0 0 11.6550 5.4102 0.6349 C 0 0 0 0 0 0 12.4047 4.2323 0.4790 C 0 0 0 0 0 0 11.7680 2.9820 0.5662 C 0 0 0 0 0 0 10.3787 2.8957 0.8175 C 0 0 0 0 0 0 9.6980 1.5270 0.9166 C 0 0 2 0 0 0 8.8222 1.6253 1.5583 H 0 0 0 0 0 0 10.5899 0.4627 1.4971 C 0 0 0 0 0 0 11.3102 0.3595 2.7265 C 0 0 0 0 0 0 11.9860 -0.7874 2.8237 N 0 0 0 0 0 0 11.7165 -1.4541 1.6779 N 0 0 0 0 0 0 12.0906 -2.3692 1.4689 H 0 0 0 0 0 0 10.8844 -0.7114 0.8891 C 0 0 0 0 0 0 10.3986 -1.0593 -0.3268 O 0 0 0 0 0 0 9.5388 -0.1876 -0.9643 C 0 0 0 0 0 0 9.1917 1.0184 -0.4351 C 0 0 0 0 0 0 8.2734 1.8845 -1.1032 C 0 0 0 0 0 0 7.4943 2.5670 -1.6292 N 0 0 0 0 0 0 9.0959 -0.6969 -2.1734 N 0 0 0 0 0 0 11.3891 1.3527 3.8467 C 0 0 0 0 0 0 -1.5491 -0.1995 -2.4940 H 0 0 0 0 0 0 -1.3194 -0.4857 -0.7691 H 0 0 0 0 0 0 -1.9541 1.0605 -1.3287 H 0 0 0 0 0 0 0.2331 1.5562 -2.4515 H 0 0 0 0 0 0 0.8705 0.0041 -1.8895 H 0 0 0 0 0 0 2.5732 1.5611 -2.2516 H 0 0 0 0 0 0 4.7271 2.6276 -1.8451 H 0 0 0 0 0 0 3.4765 3.6294 2.1770 H 0 0 0 0 0 0 1.3104 2.5642 1.7572 H 0 0 0 0 0 0 6.2614 3.5304 -0.3329 H 0 0 0 0 0 0 7.5913 5.7034 0.2413 H 0 0 0 0 0 0 7.7071 5.7533 2.0084 H 0 0 0 0 0 0 9.7316 6.2672 0.9741 H 0 0 0 0 0 0 12.1423 6.3724 0.5716 H 0 0 0 0 0 0 13.4683 4.2863 0.2949 H 0 0 0 0 0 0 12.3602 2.0862 0.4440 H 0 0 0 0 0 0 8.4734 -0.1993 -2.7970 H 0 0 0 0 0 0 9.4072 -1.6009 -2.5027 H 0 0 0 0 0 0 10.5328 2.0267 3.8377 H 0 0 0 0 0 0 11.4098 0.8545 4.8161 H 0 0 0 0 0 0 12.2902 1.9597 3.7626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818710 > 21_S_23_31_20_22 > 37.9686 > 7.02335e-05 > 1 > 21_S_23_31_20_22 > 21_S_23_31_20_22 > ZINC00818710-153 $$$$ ZINC00818710 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0443 -1.3744 0.5550 C 0 0 0 0 0 0 2.1722 -0.4752 0.0462 C 0 0 0 0 0 0 2.2004 0.7006 0.8428 O 0 0 0 0 0 0 3.1877 1.6292 0.5975 C 0 0 0 0 0 0 4.1206 1.5398 -0.4637 C 0 0 0 0 0 0 5.1111 2.5259 -0.6262 C 0 0 0 0 0 0 5.2080 3.6037 0.2772 C 0 0 0 0 0 0 4.2554 3.7148 1.3160 C 0 0 0 0 0 0 3.2588 2.7323 1.4698 C 0 0 0 0 0 0 6.2731 4.5222 0.0853 N 0 0 0 0 0 0 6.8807 5.3151 0.9841 C 0 0 0 0 0 0 6.5114 5.4727 2.1460 O 0 0 0 0 0 0 8.1260 6.0436 0.4734 C 0 0 0 0 0 0 8.9859 5.1102 -0.1885 O 0 0 0 0 0 0 9.8549 4.3953 0.6072 C 0 0 0 0 0 0 10.7268 5.0498 1.5078 C 0 0 0 0 0 0 11.6257 4.3121 2.3003 C 0 0 0 0 0 0 11.6718 2.9111 2.1929 C 0 0 0 0 0 0 10.8229 2.2510 1.2865 C 0 0 0 0 0 0 9.9158 2.9833 0.4891 C 0 0 0 0 0 0 9.0115 2.2311 -0.4832 C 0 0 2 0 0 0 8.3490 2.9464 -0.9642 H 0 0 0 0 0 0 8.1644 1.1812 0.1849 C 0 0 0 0 0 0 7.5027 1.0786 1.3807 C 0 0 0 0 0 0 6.8519 -0.1396 1.3419 N 0 0 0 0 0 0 7.0672 -0.8337 0.2032 N 0 0 0 0 0 0 6.2556 -0.5004 2.0756 H 0 0 0 0 0 0 7.8638 -0.0307 -0.4750 C 0 0 0 0 0 0 8.3400 -0.3904 -1.7076 O 0 0 0 0 0 0 9.3756 0.3784 -2.2037 C 0 0 0 0 0 0 9.7526 1.5671 -1.6507 C 0 0 0 0 0 0 10.8545 2.3039 -2.1872 C 0 0 0 0 0 0 11.7418 2.8707 -2.6717 N 0 0 0 0 0 0 9.9728 -0.2191 -3.3021 N 0 0 0 0 0 0 7.3911 1.9888 2.5591 C 0 0 0 0 0 0 0.9837 -2.2928 -0.0288 H 0 0 0 0 0 0 1.2051 -1.6488 1.5976 H 0 0 0 0 0 0 0.0813 -0.8680 0.4863 H 0 0 0 0 0 0 1.9950 -0.2216 -1.0000 H 0 0 0 0 0 0 3.1235 -1.0061 0.1140 H 0 0 0 0 0 0 4.1100 0.7156 -1.1603 H 0 0 0 0 0 0 5.8209 2.4167 -1.4327 H 0 0 0 0 0 0 4.2757 4.5393 2.0130 H 0 0 0 0 0 0 2.5447 2.8193 2.2754 H 0 0 0 0 0 0 6.7448 4.4801 -0.8043 H 0 0 0 0 0 0 7.8130 6.7973 -0.2493 H 0 0 0 0 0 0 8.6047 6.5829 1.2902 H 0 0 0 0 0 0 10.7302 6.1264 1.5883 H 0 0 0 0 0 0 12.2866 4.8235 2.9851 H 0 0 0 0 0 0 12.3631 2.3434 2.7994 H 0 0 0 0 0 0 10.8647 1.1738 1.2069 H 0 0 0 0 0 0 10.7963 0.1505 -3.7609 H 0 0 0 0 0 0 9.6764 -1.1350 -3.6134 H 0 0 0 0 0 0 7.9225 2.9245 2.3947 H 0 0 0 0 0 0 6.3495 2.2345 2.7659 H 0 0 0 0 0 0 7.8136 1.5240 3.4496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00818710 > 21_S_23_31_20_22 > 45.8201 > 9.50889e-05 > 1 > 21_S_23_31_20_22 > 21_S_23_31_20_22 > ZINC00818710-154 $$$$ ZINC00820222 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9828 -0.3447 2.3785 C 0 0 0 0 0 0 -3.0875 -1.1890 2.6067 C 0 0 0 0 0 0 -4.3360 -0.8907 2.0273 C 0 0 0 0 0 0 -4.4796 0.2570 1.2242 C 0 0 0 0 0 0 -3.3753 1.1018 0.9983 C 0 0 0 0 0 0 -2.1149 0.8018 1.5593 C 0 0 0 0 0 0 -0.9514 1.7189 1.3115 C 0 0 0 0 0 0 -1.1156 2.9309 1.1810 O 0 0 0 0 0 0 0.2312 1.1023 1.1718 N 0 0 0 0 0 0 1.4067 1.7399 0.9490 N 0 0 0 0 0 0 2.4840 1.0630 0.7510 C 0 0 0 0 0 0 2.5862 -0.4546 0.7115 C 0 0 0 0 0 0 3.3020 -0.9394 -0.5738 C 0 0 0 0 0 0 4.6048 -0.1872 -0.8009 C 0 0 0 0 0 0 5.7569 -0.7231 -1.0095 N 0 0 0 0 0 0 5.8818 -2.0718 -1.0676 N 0 0 0 0 0 0 7.0477 -2.7202 -1.2036 C 0 0 0 0 0 0 8.1463 -2.1672 -1.2160 O 0 0 0 0 0 0 6.9343 -4.2173 -1.2501 C 0 0 0 0 0 0 5.8622 -4.8503 -1.9230 C 0 0 0 0 0 0 5.7767 -6.2562 -1.9636 C 0 0 0 0 0 0 6.7658 -7.0422 -1.3415 C 0 0 0 0 0 0 7.8444 -6.4200 -0.6840 C 0 0 0 0 0 0 7.9304 -5.0145 -0.6456 C 0 0 0 0 0 0 6.6835 -8.3779 -1.3799 N 0 0 0 0 0 0 4.4945 1.3178 -0.7601 C 0 0 0 0 0 0 3.7810 1.8014 0.5247 C 0 0 0 0 0 0 -5.3850 -1.6938 2.2440 N 0 0 0 0 0 0 -1.0412 -0.5793 2.8522 H 0 0 0 0 0 0 -2.9685 -2.0608 3.2334 H 0 0 0 0 0 0 -5.4321 0.5031 0.7778 H 0 0 0 0 0 0 -3.4942 1.9863 0.3877 H 0 0 0 0 0 0 0.2644 0.0985 1.2258 H 0 0 0 0 0 0 3.1574 -0.7844 1.5806 H 0 0 0 0 0 0 1.6196 -0.9497 0.7857 H 0 0 0 0 0 0 2.6489 -0.7643 -1.4300 H 0 0 0 0 0 0 3.4359 -2.0183 -0.5180 H 0 0 0 0 0 0 5.0339 -2.6080 -0.9950 H 0 0 0 0 0 0 5.1058 -4.2676 -2.4272 H 0 0 0 0 0 0 4.9507 -6.7227 -2.4803 H 0 0 0 0 0 0 8.6145 -7.0089 -0.2073 H 0 0 0 0 0 0 8.7657 -4.5430 -0.1464 H 0 0 0 0 0 0 7.4703 -8.9409 -1.0904 H 0 0 0 0 0 0 6.0310 -8.8318 -2.0021 H 0 0 0 0 0 0 3.9341 1.6559 -1.6327 H 0 0 0 0 0 0 5.4799 1.7809 -0.8342 H 0 0 0 0 0 0 3.6101 2.8779 0.4716 H 0 0 0 0 0 0 4.4350 1.6403 1.3827 H 0 0 0 0 0 0 -6.3126 -1.3957 1.9783 H 0 0 0 0 0 0 -5.3462 -2.4023 2.9619 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00820222 > 15.3497 > 7.22411e-05 > 1 > ZINC00820222-155 $$$$ ZINC00820481 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.3533 2.0629 1.2168 C 0 0 0 0 0 0 -0.0142 2.0992 2.5834 C 0 0 0 0 0 0 1.2306 2.6209 2.9874 C 0 0 0 0 0 0 2.1360 3.1008 2.0193 C 0 0 0 0 0 0 1.8026 3.0566 0.6460 C 0 0 0 0 0 0 0.5522 2.5429 0.2505 C 0 0 0 0 0 0 2.6699 3.5155 -0.3142 O 0 0 0 0 0 0 3.9374 2.9965 -0.3080 C 0 0 0 0 0 0 4.1555 1.6306 -0.5919 C 0 0 0 0 0 0 5.4576 1.0958 -0.5291 C 0 0 0 0 0 0 6.5380 1.9334 -0.1886 C 0 0 0 0 0 0 6.3314 3.3037 0.0669 C 0 0 0 0 0 0 5.0282 3.8355 -0.0003 C 0 0 0 0 0 0 8.1642 1.2237 0.0446 S 0 0 0 0 0 0 8.2731 0.0304 -0.8100 O 0 0 0 0 0 0 9.1583 2.3054 -0.0440 O 0 0 0 0 0 0 8.0691 0.6884 1.7495 C 0 0 0 0 0 0 8.3368 1.6095 2.7814 C 0 0 0 0 0 0 8.1393 1.2279 4.1233 C 0 0 0 0 0 0 7.6699 -0.0684 4.4280 C 0 0 0 0 0 0 7.4379 -0.9961 3.3917 C 0 0 0 0 0 0 7.6305 -0.6170 2.0483 C 0 0 0 0 0 0 7.4188 -0.4295 5.7249 O 0 0 0 0 0 0 6.3756 0.2051 6.3515 C 0 0 0 0 0 0 5.0713 0.1713 5.8107 C 0 0 0 0 0 0 4.0175 0.8391 6.4634 C 0 0 0 0 0 0 4.2593 1.5354 7.6634 C 0 0 0 0 0 0 5.5564 1.5625 8.2136 C 0 0 0 0 0 0 6.6116 0.8965 7.5571 C 0 0 0 0 0 0 5.7841 2.2238 9.3571 N 0 0 0 0 0 0 1.5496 2.6600 4.2892 N 0 0 0 0 0 0 -1.3094 1.6658 0.9096 H 0 0 0 0 0 0 -0.7178 1.7243 3.3125 H 0 0 0 0 0 0 3.0922 3.5022 2.3200 H 0 0 0 0 0 0 0.2909 2.5149 -0.7974 H 0 0 0 0 0 0 3.3195 0.9908 -0.8353 H 0 0 0 0 0 0 5.6310 0.0465 -0.7200 H 0 0 0 0 0 0 7.1693 3.9341 0.3286 H 0 0 0 0 0 0 4.8586 4.8823 0.2064 H 0 0 0 0 0 0 8.6708 2.6077 2.5371 H 0 0 0 0 0 0 8.3238 1.9347 4.9195 H 0 0 0 0 0 0 7.0879 -1.9902 3.6296 H 0 0 0 0 0 0 7.4274 -1.3126 1.2466 H 0 0 0 0 0 0 4.8778 -0.3616 4.8912 H 0 0 0 0 0 0 3.0234 0.8168 6.0407 H 0 0 0 0 0 0 3.4420 2.0441 8.1536 H 0 0 0 0 0 0 7.6112 0.9122 7.9651 H 0 0 0 0 0 0 5.0158 2.5680 9.9146 H 0 0 0 0 0 0 6.6648 2.1241 9.8414 H 0 0 0 0 0 0 2.3374 3.2166 4.5901 H 0 0 0 0 0 0 0.8199 2.5486 4.9783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00820481 > 30.378 > 0.000117704 > 1 > ZINC00820481-156 $$$$ ZINC00820806 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.2623 8.8466 1.0928 C 0 0 0 0 0 0 4.2703 7.8237 1.6209 C 0 0 0 0 0 0 4.2789 6.4583 1.2388 C 0 0 0 0 0 0 3.2895 5.6233 1.8078 C 0 0 0 0 0 0 2.3702 6.1344 2.7473 C 0 0 0 0 0 0 2.4718 7.5076 3.0765 C 0 0 0 0 0 0 3.3867 8.3229 2.5116 N 0 0 0 0 0 0 1.5551 8.1917 4.0765 C 0 0 0 0 0 0 1.3823 5.2180 3.4135 C 0 0 0 0 0 0 1.1955 5.2668 4.6279 O 0 0 0 0 0 0 0.7205 4.3858 2.5946 N 0 0 0 0 0 0 -0.1939 3.4786 3.0225 N 0 0 0 0 0 0 -0.8672 2.7705 2.1806 C 0 0 0 0 0 0 -0.8667 2.8967 0.7096 C 0 0 0 0 0 0 -0.9075 1.7187 -0.0674 C 0 0 0 0 0 0 -0.9062 1.7865 -1.4744 C 0 0 0 0 0 0 -0.8786 3.0392 -2.1167 C 0 0 0 0 0 0 -0.8642 4.2198 -1.3520 C 0 0 0 0 0 0 -0.8669 4.1508 0.0545 C 0 0 0 0 0 0 -0.8704 3.1216 -3.4761 O 0 0 0 0 0 0 5.2757 5.8952 0.2590 C 0 0 0 0 0 0 5.6971 6.5524 -0.6905 O 0 0 0 0 0 0 5.6668 4.6398 0.5217 N 0 0 0 0 0 0 6.5287 3.9071 -0.2299 N 0 0 0 0 0 0 6.3628 2.6289 -0.2779 C 0 0 0 0 0 0 5.1548 1.9321 0.2010 C 0 0 0 0 0 0 3.8865 2.2956 -0.3034 C 0 0 0 0 0 0 2.7247 1.6599 0.1677 C 0 0 0 0 0 0 2.8186 0.6541 1.1461 C 0 0 0 0 0 0 4.0823 0.2728 1.6419 C 0 0 0 0 0 0 5.2488 0.9058 1.1643 C 0 0 0 0 0 0 1.6811 0.0591 1.6033 O 0 0 0 0 0 0 5.0771 9.0422 0.0367 H 0 0 0 0 0 0 5.1800 9.7932 1.6278 H 0 0 0 0 0 0 6.2855 8.4888 1.2061 H 0 0 0 0 0 0 3.2463 4.5761 1.5450 H 0 0 0 0 0 0 1.7844 7.8562 5.0880 H 0 0 0 0 0 0 1.6749 9.2752 4.0474 H 0 0 0 0 0 0 0.5103 7.9659 3.8646 H 0 0 0 0 0 0 0.8748 4.4164 1.5990 H 0 0 0 0 0 0 -1.4996 1.9843 2.5946 H 0 0 0 0 0 0 -0.9137 0.7511 0.4152 H 0 0 0 0 0 0 -0.9215 0.8709 -2.0473 H 0 0 0 0 0 0 -0.8610 5.1808 -1.8467 H 0 0 0 0 0 0 -0.8895 5.0700 0.6221 H 0 0 0 0 0 0 -0.9116 2.2872 -3.9175 H 0 0 0 0 0 0 5.2519 4.1468 1.2961 H 0 0 0 0 0 0 7.1525 2.0207 -0.7206 H 0 0 0 0 0 0 3.8029 3.0684 -1.0557 H 0 0 0 0 0 0 1.7639 1.9483 -0.2283 H 0 0 0 0 0 0 4.1703 -0.5024 2.3892 H 0 0 0 0 0 0 6.2133 0.6124 1.5540 H 0 0 0 0 0 0 1.8283 -0.5551 2.3071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00820806 > 2.8673 > 9.94451e-05 > 1 > ZINC00820806-157 $$$$ ZINC00820807 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.6086 0.2596 4.9154 C 0 0 0 0 0 0 -1.4001 0.4842 3.6384 C 0 0 0 0 0 0 -2.7483 0.9165 3.6298 C 0 0 0 0 0 0 -3.3615 1.0908 2.3732 C 0 0 0 0 0 0 -2.6453 0.8607 1.1771 C 0 0 0 0 0 0 -1.3089 0.4055 1.3035 C 0 0 0 0 0 0 -0.7153 0.2251 2.5037 N 0 0 0 0 0 0 -0.4127 0.1053 0.1140 C 0 0 0 0 0 0 -3.3161 1.0847 -0.1538 C 0 0 0 0 0 0 -3.0595 0.4010 -1.1422 O 0 0 0 0 0 0 -4.1921 2.0992 -0.1546 N 0 0 0 0 0 0 -5.0371 2.4245 -1.1626 N 0 0 0 0 0 0 -6.1577 2.9907 -0.8632 C 0 0 0 0 0 0 -6.6223 3.2683 0.5116 C 0 0 0 0 0 0 -7.8407 2.7062 0.9468 C 0 0 0 0 0 0 -8.2721 2.8848 2.2754 C 0 0 0 0 0 0 -7.4911 3.6301 3.1771 C 0 0 0 0 0 0 -6.2874 4.2203 2.7450 C 0 0 0 0 0 0 -5.8601 4.0486 1.4131 C 0 0 0 0 0 0 -7.9103 3.7675 4.4652 O 0 0 0 0 0 0 -3.5030 1.2614 4.8836 C 0 0 0 0 0 0 -2.9657 1.8809 5.8000 O 0 0 0 0 0 0 -4.7800 0.8487 4.9162 N 0 0 0 0 0 0 -5.6468 1.1612 5.9073 N 0 0 0 0 0 0 -6.8724 0.8058 5.7535 C 0 0 0 0 0 0 -7.9020 1.0933 6.7642 C 0 0 0 0 0 0 -7.5782 1.6916 8.0048 C 0 0 0 0 0 0 -8.5840 1.9571 8.9548 C 0 0 0 0 0 0 -9.9234 1.6274 8.6708 C 0 0 0 0 0 0 -10.2541 1.0338 7.4391 C 0 0 0 0 0 0 -9.2480 0.7674 6.4900 C 0 0 0 0 0 0 -10.9065 1.8780 9.5802 O 0 0 0 0 0 0 -0.3823 1.2138 5.3912 H 0 0 0 0 0 0 -1.1714 -0.3540 5.6186 H 0 0 0 0 0 0 0.3357 -0.2467 4.7124 H 0 0 0 0 0 0 -4.3866 1.4299 2.3325 H 0 0 0 0 0 0 -0.7712 -0.7772 -0.4159 H 0 0 0 0 0 0 0.6137 -0.0869 0.4280 H 0 0 0 0 0 0 -0.3966 0.9449 -0.5806 H 0 0 0 0 0 0 -4.3542 2.5943 0.7064 H 0 0 0 0 0 0 -6.8372 3.2416 -1.6787 H 0 0 0 0 0 0 -8.4398 2.1131 0.2702 H 0 0 0 0 0 0 -9.2005 2.4416 2.6066 H 0 0 0 0 0 0 -5.6858 4.8060 3.4256 H 0 0 0 0 0 0 -4.9394 4.5135 1.0886 H 0 0 0 0 0 0 -7.3073 4.2299 5.0291 H 0 0 0 0 0 0 -5.1522 0.2968 4.1600 H 0 0 0 0 0 0 -7.1842 0.2823 4.8480 H 0 0 0 0 0 0 -6.5541 1.9486 8.2369 H 0 0 0 0 0 0 -8.3137 2.4128 9.8958 H 0 0 0 0 0 0 -11.2825 0.7839 7.2217 H 0 0 0 0 0 0 -9.5214 0.3159 5.5477 H 0 0 0 0 0 0 -10.5974 2.2765 10.3790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00820807 > -1.25076 > 9.41007e-05 > 1 > ZINC00820807-158 $$$$ ZINC00820809 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.1249 0.4793 0.3821 C 0 0 0 0 0 0 -0.9021 1.3009 1.3964 C 0 0 0 0 0 0 -2.2789 1.5979 1.2535 C 0 0 0 0 0 0 -2.8945 2.3499 2.2754 C 0 0 0 0 0 0 -2.1402 2.7999 3.3787 C 0 0 0 0 0 0 -0.7592 2.4891 3.3997 C 0 0 0 0 0 0 -0.1681 1.7488 2.4375 N 0 0 0 0 0 0 0.1704 2.9335 4.5160 C 0 0 0 0 0 0 -2.7985 3.6111 4.4557 C 0 0 0 0 0 0 -2.3099 4.6712 4.8422 O 0 0 0 0 0 0 -3.9210 3.0742 4.9581 N 0 0 0 0 0 0 -4.6771 3.6622 5.9145 N 0 0 0 0 0 0 -5.7046 3.0155 6.3364 C 0 0 0 0 0 0 -6.5981 3.5568 7.3729 C 0 0 0 0 0 0 -6.3656 4.8190 7.9685 C 0 0 0 0 0 0 -7.2368 5.3141 8.9587 C 0 0 0 0 0 0 -8.3491 4.5503 9.3617 C 0 0 0 0 0 0 -8.5878 3.2943 8.7748 C 0 0 0 0 0 0 -7.7162 2.7993 7.7850 C 0 0 0 0 0 0 -9.2003 5.0164 10.3179 O 0 0 0 0 0 0 -3.0902 1.1106 0.0893 C 0 0 0 0 0 0 -3.0507 -0.0659 -0.2658 O 0 0 0 0 0 0 -3.8198 2.0557 -0.5232 N 0 0 0 0 0 0 -4.6393 1.8150 -1.5732 N 0 0 0 0 0 0 -5.2463 2.8219 -2.0924 C 0 0 0 0 0 0 -6.1611 2.6791 -3.2362 C 0 0 0 0 0 0 -6.4133 1.4213 -3.8329 C 0 0 0 0 0 0 -7.2939 1.3122 -4.9272 C 0 0 0 0 0 0 -7.9304 2.4615 -5.4342 C 0 0 0 0 0 0 -7.6853 3.7161 -4.8471 C 0 0 0 0 0 0 -6.8045 3.8250 -3.7532 C 0 0 0 0 0 0 -8.7845 2.3712 -6.4917 O 0 0 0 0 0 0 -0.4654 -0.5561 0.3954 H 0 0 0 0 0 0 0.9431 0.4839 0.6025 H 0 0 0 0 0 0 -0.2604 0.8759 -0.6238 H 0 0 0 0 0 0 -3.9483 2.5822 2.2128 H 0 0 0 0 0 0 0.2992 4.0156 4.4909 H 0 0 0 0 0 0 -0.2317 2.6547 5.4897 H 0 0 0 0 0 0 1.1555 2.4762 4.4175 H 0 0 0 0 0 0 -4.2277 2.1681 4.6412 H 0 0 0 0 0 0 -5.9407 2.0316 5.9273 H 0 0 0 0 0 0 -5.5152 5.4162 7.6697 H 0 0 0 0 0 0 -7.0390 6.2800 9.3996 H 0 0 0 0 0 0 -9.4415 2.7095 9.0857 H 0 0 0 0 0 0 -7.9160 1.8324 7.3467 H 0 0 0 0 0 0 -8.9622 5.8631 10.6629 H 0 0 0 0 0 0 -3.7522 3.0146 -0.2207 H 0 0 0 0 0 0 -5.0930 3.8241 -1.6883 H 0 0 0 0 0 0 -5.9313 0.5303 -3.4549 H 0 0 0 0 0 0 -7.4707 0.3416 -5.3667 H 0 0 0 0 0 0 -8.1743 4.5969 -5.2378 H 0 0 0 0 0 0 -6.6287 4.7972 -3.3164 H 0 0 0 0 0 0 -8.8859 1.4944 -6.8285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00820809 > -5.53222 > 8.98679e-05 > 1 > ZINC00820809-159 $$$$ ZINC00820811 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.5981 -0.1546 1.6534 C 0 0 0 0 0 0 -6.8266 1.3461 1.7060 C 0 0 0 0 0 0 -6.0695 2.2147 2.5288 C 0 0 0 0 0 0 -6.4039 3.5843 2.5033 C 0 0 0 0 0 0 -7.3943 4.0685 1.6238 C 0 0 0 0 0 0 -8.0890 3.1138 0.8413 C 0 0 0 0 0 0 -7.8005 1.7943 0.8837 N 0 0 0 0 0 0 -9.1975 3.4838 -0.1292 C 0 0 0 0 0 0 -7.6923 5.5421 1.5773 C 0 0 0 0 0 0 -8.8393 5.9715 1.4767 O 0 0 0 0 0 0 -6.6002 6.3213 1.6110 N 0 0 0 0 0 0 -6.6048 7.6740 1.6875 N 0 0 0 0 0 0 -5.4857 8.3002 1.8280 C 0 0 0 0 0 0 -4.1433 7.6848 1.8137 C 0 0 0 0 0 0 -3.7292 6.8367 0.7603 C 0 0 0 0 0 0 -2.4366 6.2754 0.7646 C 0 0 0 0 0 0 -1.5448 6.5629 1.8161 C 0 0 0 0 0 0 -1.9493 7.4107 2.8660 C 0 0 0 0 0 0 -3.2422 7.9697 2.8616 C 0 0 0 0 0 0 -1.1013 7.6986 3.8941 O 0 0 0 0 0 0 -4.9665 1.7359 3.4311 C 0 0 0 0 0 0 -5.0611 0.6986 4.0834 O 0 0 0 0 0 0 -3.8774 2.5193 3.4172 N 0 0 0 0 0 0 -2.7937 2.3656 4.2098 N 0 0 0 0 0 0 -1.9061 3.2910 4.1278 C 0 0 0 0 0 0 -0.6710 3.2875 4.9214 C 0 0 0 0 0 0 -0.3650 2.2549 5.8370 C 0 0 0 0 0 0 0.8322 2.2985 6.5796 C 0 0 0 0 0 0 1.7302 3.3713 6.4140 C 0 0 0 0 0 0 1.4288 4.4021 5.5023 C 0 0 0 0 0 0 0.2347 4.3566 4.7612 C 0 0 0 0 0 0 2.2816 5.4515 5.3252 O 0 0 0 0 0 0 -6.8953 -0.6132 2.5967 H 0 0 0 0 0 0 -7.1821 -0.6176 0.8573 H 0 0 0 0 0 0 -5.5476 -0.3815 1.4736 H 0 0 0 0 0 0 -5.8820 4.2731 3.1526 H 0 0 0 0 0 0 -10.0764 3.8264 0.4171 H 0 0 0 0 0 0 -8.8759 4.2786 -0.8017 H 0 0 0 0 0 0 -9.4939 2.6292 -0.7382 H 0 0 0 0 0 0 -5.6891 5.8957 1.6434 H 0 0 0 0 0 0 -5.5288 9.3785 1.9871 H 0 0 0 0 0 0 -4.3956 6.6326 -0.0673 H 0 0 0 0 0 0 -2.1225 5.6373 -0.0493 H 0 0 0 0 0 0 -0.5523 6.1351 1.8023 H 0 0 0 0 0 0 -3.5398 8.6208 3.6720 H 0 0 0 0 0 0 -0.2001 7.4356 3.7715 H 0 0 0 0 0 0 -3.8562 3.3167 2.8045 H 0 0 0 0 0 0 -2.0565 4.1316 3.4478 H 0 0 0 0 0 0 -1.0473 1.4269 5.9752 H 0 0 0 0 0 0 1.0592 1.5064 7.2786 H 0 0 0 0 0 0 2.6431 3.3907 6.9915 H 0 0 0 0 0 0 0.0158 5.1537 4.0686 H 0 0 0 0 0 0 3.0462 5.4152 5.8807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00820811 > 2.67089 > 6.32399e-05 > 1 > ZINC00820811-160 $$$$ ZINC00820812 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.1997 3.4837 -0.1274 C 0 0 0 0 0 0 -8.0907 3.1139 0.8426 C 0 0 0 0 0 0 -7.3955 4.0686 1.6245 C 0 0 0 0 0 0 -6.4052 3.5845 2.5040 C 0 0 0 0 0 0 -6.0713 2.2147 2.5302 C 0 0 0 0 0 0 -6.8292 1.3460 1.7083 C 0 0 0 0 0 0 -7.8029 1.7942 0.8858 N 0 0 0 0 0 0 -6.6009 -0.1548 1.6559 C 0 0 0 0 0 0 -4.9682 1.7359 3.4323 C 0 0 0 0 0 0 -5.0630 0.6990 4.0853 O 0 0 0 0 0 0 -3.8788 2.5189 3.4176 N 0 0 0 0 0 0 -2.7949 2.3652 4.2100 N 0 0 0 0 0 0 -1.9069 3.2902 4.1272 C 0 0 0 0 0 0 -0.6717 3.2867 4.9204 C 0 0 0 0 0 0 -0.3658 2.2545 5.8366 C 0 0 0 0 0 0 0.8317 2.2980 6.5788 C 0 0 0 0 0 0 1.7301 3.3705 6.4124 C 0 0 0 0 0 0 1.4287 4.4009 5.5001 C 0 0 0 0 0 0 0.2345 4.3554 4.7594 C 0 0 0 0 0 0 2.2819 5.4498 5.3222 O 0 0 0 0 0 0 -7.6930 5.5423 1.5774 C 0 0 0 0 0 0 -8.8399 5.9721 1.4770 O 0 0 0 0 0 0 -6.6007 6.3211 1.6105 N 0 0 0 0 0 0 -6.6048 7.6739 1.6864 N 0 0 0 0 0 0 -5.4854 8.2997 1.8264 C 0 0 0 0 0 0 -4.1433 7.6838 1.8120 C 0 0 0 0 0 0 -3.7297 6.8351 0.7588 C 0 0 0 0 0 0 -2.4373 6.2735 0.7630 C 0 0 0 0 0 0 -1.5451 6.5611 1.8140 C 0 0 0 0 0 0 -1.9490 7.4094 2.8637 C 0 0 0 0 0 0 -3.2417 7.9688 2.8594 C 0 0 0 0 0 0 -1.1006 7.6975 3.8914 O 0 0 0 0 0 0 -10.0782 3.8266 0.4194 H 0 0 0 0 0 0 -8.8784 4.2783 -0.8004 H 0 0 0 0 0 0 -9.4966 2.6290 -0.7359 H 0 0 0 0 0 0 -5.8828 4.2733 3.1529 H 0 0 0 0 0 0 -6.8975 -0.6131 2.5994 H 0 0 0 0 0 0 -7.1853 -0.6179 0.8603 H 0 0 0 0 0 0 -5.5504 -0.3818 1.4755 H 0 0 0 0 0 0 -3.8575 3.3159 2.8045 H 0 0 0 0 0 0 -2.0572 4.1305 3.4468 H 0 0 0 0 0 0 -1.0483 1.4268 5.9755 H 0 0 0 0 0 0 1.0586 1.5063 7.2782 H 0 0 0 0 0 0 2.6431 3.3899 6.9896 H 0 0 0 0 0 0 0.0156 5.1522 4.0664 H 0 0 0 0 0 0 3.0467 5.4135 5.8775 H 0 0 0 0 0 0 -5.6897 5.8953 1.6429 H 0 0 0 0 0 0 -5.5281 9.3781 1.9850 H 0 0 0 0 0 0 -4.3964 6.6309 -0.0686 H 0 0 0 0 0 0 -2.1237 5.6349 -0.0509 H 0 0 0 0 0 0 -0.5528 6.1329 1.8001 H 0 0 0 0 0 0 -3.5388 8.6204 3.6696 H 0 0 0 0 0 0 -0.1996 7.4341 3.7687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00820812 > 2.67083 > 5.34251e-05 > 1 > ZINC00820812-161 $$$$ ZINC00820813 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.9786 13.5093 -0.6332 C 0 0 0 0 0 0 -2.5854 12.0800 -0.3010 C 0 0 0 0 0 0 -1.2928 11.5593 -0.5506 C 0 0 0 0 0 0 -1.0572 10.2090 -0.2189 C 0 0 0 0 0 0 -2.0804 9.4312 0.3616 C 0 0 0 0 0 0 -3.3220 10.0632 0.6131 C 0 0 0 0 0 0 -3.5627 11.3486 0.2762 N 0 0 0 0 0 0 -4.4985 9.3475 1.2545 C 0 0 0 0 0 0 -1.8185 7.9991 0.7255 C 0 0 0 0 0 0 -2.1057 7.5628 1.8387 O 0 0 0 0 0 0 -1.2826 7.2575 -0.2561 N 0 0 0 0 0 0 -0.9458 5.9537 -0.1200 N 0 0 0 0 0 0 -0.4770 5.3539 -1.1556 C 0 0 0 0 0 0 -0.0774 3.9386 -1.1260 C 0 0 0 0 0 0 -0.1983 3.1556 0.0460 C 0 0 0 0 0 0 0.1933 1.8023 0.0420 C 0 0 0 0 0 0 0.7088 1.2193 -1.1312 C 0 0 0 0 0 0 0.8320 1.9931 -2.3017 C 0 0 0 0 0 0 0.4405 3.3453 -2.2978 C 0 0 0 0 0 0 1.3296 1.4430 -3.4456 O 0 0 0 0 0 0 -0.2042 12.3771 -1.1816 C 0 0 0 0 0 0 -0.4127 13.0387 -2.1968 O 0 0 0 0 0 0 0.9730 12.3396 -0.5387 N 0 0 0 0 0 0 2.0857 12.9840 -0.9614 N 0 0 0 0 0 0 3.1359 12.8930 -0.2261 C 0 0 0 0 0 0 4.4016 13.5507 -0.5850 C 0 0 0 0 0 0 4.5282 14.3311 -1.7582 C 0 0 0 0 0 0 5.7546 14.9484 -2.0742 C 0 0 0 0 0 0 6.8645 14.7921 -1.2223 C 0 0 0 0 0 0 6.7456 14.0166 -0.0526 C 0 0 0 0 0 0 5.5201 13.3999 0.2633 C 0 0 0 0 0 0 7.8114 13.8557 0.7822 O 0 0 0 0 0 0 -3.0095 13.6502 -1.7137 H 0 0 0 0 0 0 -3.9642 13.7524 -0.2349 H 0 0 0 0 0 0 -2.2641 14.2160 -0.2117 H 0 0 0 0 0 0 -0.0888 9.7685 -0.4104 H 0 0 0 0 0 0 -4.2776 9.1193 2.2973 H 0 0 0 0 0 0 -5.3987 9.9622 1.2290 H 0 0 0 0 0 0 -4.7156 8.4149 0.7340 H 0 0 0 0 0 0 -1.1347 7.6633 -1.1666 H 0 0 0 0 0 0 -0.3634 5.8923 -2.0982 H 0 0 0 0 0 0 -0.5932 3.5885 0.9553 H 0 0 0 0 0 0 0.0966 1.2123 0.9419 H 0 0 0 0 0 0 1.0051 0.1806 -1.1198 H 0 0 0 0 0 0 0.5417 3.9233 -3.2050 H 0 0 0 0 0 0 1.5615 0.5306 -3.3630 H 0 0 0 0 0 0 1.0553 11.8292 0.3264 H 0 0 0 0 0 0 3.1106 12.3145 0.6991 H 0 0 0 0 0 0 3.6847 14.4614 -2.4227 H 0 0 0 0 0 0 5.8412 15.5428 -2.9722 H 0 0 0 0 0 0 7.7985 15.2713 -1.4770 H 0 0 0 0 0 0 5.4473 12.8090 1.1650 H 0 0 0 0 0 0 8.5916 14.3076 0.4995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00820813 > -2.017 > 0.000101377 > 1 > ZINC00820813-162 $$$$ ZINC00822429 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.6747 0.1401 2.0777 C 0 0 0 0 0 0 -0.5073 1.6421 1.8936 C 0 0 0 0 0 0 -1.0634 2.4086 2.6756 O 0 0 0 0 0 0 0.2443 2.0242 0.8470 N 0 0 0 0 0 0 0.5845 3.3378 0.4236 C 0 0 0 0 0 0 0.5758 4.4622 1.2831 C 0 0 0 0 0 0 0.9437 5.7328 0.7992 C 0 0 0 0 0 0 1.3234 5.9035 -0.5522 C 0 0 0 0 0 0 1.3620 4.7752 -1.3987 C 0 0 0 0 0 0 0.9955 3.5040 -0.9155 C 0 0 0 0 0 0 1.7254 7.2501 -1.0834 C 0 0 0 0 0 0 2.5674 7.3423 -1.9746 O 0 0 0 0 0 0 1.0257 8.2787 -0.5759 N 0 0 0 0 0 0 1.1576 9.6697 -0.8326 C 0 0 0 0 0 0 0.0661 10.4989 -0.5013 C 0 0 0 0 0 0 0.1338 11.8894 -0.7107 C 0 0 0 0 0 0 1.3017 12.4790 -1.2372 C 0 0 0 0 0 0 2.3989 11.6497 -1.5683 C 0 0 0 0 0 0 2.3299 10.2587 -1.3621 C 0 0 0 0 0 0 1.2927 13.8848 -1.4409 N 0 0 0 0 0 0 2.3288 14.7287 -1.5799 C 0 0 0 0 0 0 3.5112 14.4229 -1.4419 O 0 0 0 0 0 0 1.9337 16.1579 -1.8181 C 0 0 0 0 0 0 0.8500 16.4854 -2.6650 C 0 0 0 0 0 0 0.5021 17.8323 -2.8888 C 0 0 0 0 0 0 1.2260 18.8732 -2.2696 C 0 0 0 0 0 0 2.3274 18.5463 -1.4436 C 0 0 0 0 0 0 2.6776 17.1997 -1.2250 C 0 0 0 0 0 0 0.8322 20.2085 -2.5569 N 0 0 0 0 0 0 1.0558 21.3250 -1.8431 C 0 0 0 0 0 0 1.6362 21.3620 -0.7618 O 0 0 0 0 0 0 0.5105 22.6152 -2.4397 C 0 0 0 0 0 0 -1.2700 -0.0682 2.9674 H 0 0 0 0 0 0 -1.1843 -0.2969 1.2191 H 0 0 0 0 0 0 0.2949 -0.3427 2.1986 H 0 0 0 0 0 0 0.5699 1.2787 0.2536 H 0 0 0 0 0 0 0.3029 4.3692 2.3241 H 0 0 0 0 0 0 0.9457 6.5675 1.4850 H 0 0 0 0 0 0 1.6746 4.8879 -2.4279 H 0 0 0 0 0 0 1.0299 2.6604 -1.5894 H 0 0 0 0 0 0 0.2803 8.0057 0.0430 H 0 0 0 0 0 0 -0.8385 10.0757 -0.0895 H 0 0 0 0 0 0 -0.7199 12.4988 -0.4528 H 0 0 0 0 0 0 3.3074 12.0571 -1.9871 H 0 0 0 0 0 0 3.1956 9.6642 -1.6143 H 0 0 0 0 0 0 0.3921 14.3334 -1.4358 H 0 0 0 0 0 0 0.2881 15.7089 -3.1638 H 0 0 0 0 0 0 -0.3288 18.0573 -3.5414 H 0 0 0 0 0 0 2.9265 19.3141 -0.9759 H 0 0 0 0 0 0 3.5254 16.9650 -0.5960 H 0 0 0 0 0 0 0.2712 20.3298 -3.3839 H 0 0 0 0 0 0 0.9299 22.7877 -3.4308 H 0 0 0 0 0 0 -0.5758 22.5735 -2.5157 H 0 0 0 0 0 0 0.7738 23.4646 -1.8084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00822429 > 0.833704 > 6.54545e-05 > 1 > ZINC00822429-163 $$$$ ZINC00825491 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0780 1.5586 2.2860 C 0 0 0 0 0 0 1.1766 1.9793 0.8529 C 0 0 0 0 0 0 1.9713 2.9199 0.2374 C 0 0 0 0 0 0 1.6629 2.9214 -1.1670 C 0 0 0 0 0 0 2.1159 3.6306 -2.3071 C 0 0 0 0 0 0 1.5799 3.3758 -3.5865 C 0 0 0 0 0 0 0.5760 2.4034 -3.7565 C 0 0 0 0 0 0 0.1059 1.6821 -2.6436 C 0 0 0 0 0 0 0.6460 1.9421 -1.3716 C 0 0 0 0 0 0 0.3839 1.3995 -0.1275 N 0 0 0 0 0 0 -0.2912 0.6753 0.0637 H 0 0 0 0 0 0 2.9753 3.7961 0.8579 C 0 0 0 0 0 0 3.2417 3.7550 2.1140 N 0 0 0 0 0 0 4.1823 4.6116 2.5714 N 0 0 0 0 0 0 4.6385 4.6271 3.8353 C 0 0 0 0 0 0 4.2182 3.8777 4.7163 O 0 0 0 0 0 0 5.7247 5.6505 4.1777 C 0 0 0 0 0 0 6.8248 5.5421 3.1712 C 0 0 0 0 0 0 6.8098 6.2254 2.0190 N 0 0 0 0 0 0 7.9007 5.9295 1.2182 N 0 0 0 0 0 0 8.7183 5.0366 1.7908 C 0 0 0 0 0 0 8.2255 4.4972 3.3879 S 0 0 0 0 0 0 9.9168 4.5731 1.2015 N 0 0 0 0 0 0 10.3324 4.6968 -0.0677 C 0 0 0 0 0 0 9.6565 5.1293 -0.9980 O 0 0 0 0 0 0 11.6992 4.1279 -0.3238 C 0 0 0 0 0 0 12.7425 4.2720 0.6202 C 0 0 0 0 0 0 14.0220 3.7416 0.3588 C 0 0 0 0 0 0 14.2842 3.0639 -0.8575 C 0 0 0 0 0 0 13.2459 2.9386 -1.8006 C 0 0 0 0 0 0 11.9675 3.4699 -1.5424 C 0 0 0 0 0 0 15.5016 2.5143 -1.1939 O 0 0 0 0 0 0 16.5767 2.6519 -0.2768 C 0 0 0 0 0 0 2.0352 1.1770 2.6434 H 0 0 0 0 0 0 0.8031 2.4034 2.9186 H 0 0 0 0 0 0 0.3320 0.7771 2.4287 H 0 0 0 0 0 0 2.8861 4.3786 -2.1975 H 0 0 0 0 0 0 1.9419 3.9289 -4.4425 H 0 0 0 0 0 0 0.1688 2.2119 -4.7397 H 0 0 0 0 0 0 -0.6630 0.9353 -2.7693 H 0 0 0 0 0 0 3.5013 4.4965 0.2070 H 0 0 0 0 0 0 4.5895 5.2362 1.8863 H 0 0 0 0 0 0 5.3053 6.6566 4.1681 H 0 0 0 0 0 0 6.1194 5.4608 5.1759 H 0 0 0 0 0 0 10.5376 4.0638 1.8058 H 0 0 0 0 0 0 12.5800 4.8049 1.5456 H 0 0 0 0 0 0 14.7900 3.8743 1.1053 H 0 0 0 0 0 0 13.4355 2.4328 -2.7363 H 0 0 0 0 0 0 11.1873 3.3709 -2.2847 H 0 0 0 0 0 0 16.8175 3.7009 -0.0992 H 0 0 0 0 0 0 16.3549 2.1647 0.6736 H 0 0 0 0 0 0 17.4655 2.1759 -0.6910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC00825491 > 3.04437 > 9.54724e-05 > 1 > ZINC00825491-164 $$$$ ZINC00827834 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.4277 -5.0825 0.2952 C 0 0 0 0 0 0 2.8129 -6.4350 0.3840 C 0 0 0 0 0 0 1.8343 -7.4452 0.4543 C 0 0 0 0 0 0 0.4692 -7.1010 0.4300 C 0 0 0 0 0 0 0.0846 -5.7488 0.3396 C 0 0 0 0 0 0 1.0578 -4.7271 0.2862 C 0 0 0 0 0 0 0.6273 -3.2918 0.1804 C 0 0 0 0 0 0 -0.4010 -2.9934 -0.4235 O 0 0 0 0 0 0 1.4023 -2.4306 0.8613 N 0 0 0 0 0 0 1.3138 -1.0159 0.9689 C 0 0 0 0 0 0 0.5246 -0.2074 0.1144 C 0 0 0 0 0 0 0.5038 1.1911 0.2782 C 0 0 0 0 0 0 1.2763 1.8011 1.2839 C 0 0 0 0 0 0 2.0651 1.0017 2.1358 C 0 0 0 0 0 0 2.0867 -0.3970 1.9752 C 0 0 0 0 0 0 1.2396 3.1632 1.4299 O 0 0 0 0 0 0 2.4150 3.8456 1.2551 C 0 0 0 0 0 0 2.9500 4.5890 2.3234 C 0 0 0 0 0 0 4.1546 5.3006 2.1629 C 0 0 0 0 0 0 4.8337 5.2856 0.9198 C 0 0 0 0 0 0 4.2914 4.5373 -0.1474 C 0 0 0 0 0 0 3.0876 3.8257 0.0164 C 0 0 0 0 0 0 6.0600 5.9631 0.6795 N 0 0 0 0 0 0 6.6743 6.9132 1.4047 C 0 0 0 0 0 0 6.2046 7.4576 2.4018 O 0 0 0 0 0 0 7.9878 7.3707 0.8373 C 0 0 0 0 0 0 8.8814 6.4569 0.2295 C 0 0 0 0 0 0 10.1143 6.9019 -0.2876 C 0 0 0 0 0 0 10.4705 8.2611 -0.1936 C 0 0 0 0 0 0 9.5940 9.1739 0.4237 C 0 0 0 0 0 0 8.3623 8.7282 0.9419 C 0 0 0 0 0 0 11.6419 8.6833 -0.6857 N 0 0 0 0 0 0 2.2012 -8.7300 0.5392 N 0 0 0 0 0 0 3.1953 -4.3266 0.2194 H 0 0 0 0 0 0 3.8632 -6.6876 0.3920 H 0 0 0 0 0 0 -0.2935 -7.8645 0.4774 H 0 0 0 0 0 0 -0.9655 -5.4927 0.3137 H 0 0 0 0 0 0 2.1291 -2.8727 1.3989 H 0 0 0 0 0 0 -0.0729 -0.6328 -0.6779 H 0 0 0 0 0 0 -0.1060 1.7998 -0.3730 H 0 0 0 0 0 0 2.6547 1.4647 2.9134 H 0 0 0 0 0 0 2.6996 -0.9875 2.6401 H 0 0 0 0 0 0 2.4348 4.6112 3.2724 H 0 0 0 0 0 0 4.5363 5.8471 3.0121 H 0 0 0 0 0 0 4.7881 4.5057 -1.1060 H 0 0 0 0 0 0 2.6774 3.2619 -0.8087 H 0 0 0 0 0 0 6.5361 5.7309 -0.1762 H 0 0 0 0 0 0 8.6394 5.4062 0.1665 H 0 0 0 0 0 0 10.7829 6.1907 -0.7503 H 0 0 0 0 0 0 9.8551 10.2187 0.5087 H 0 0 0 0 0 0 7.6978 9.4336 1.4213 H 0 0 0 0 0 0 11.9698 9.6196 -0.4973 H 0 0 0 0 0 0 12.3442 8.0245 -0.9885 H 0 0 0 0 0 0 1.5165 -9.4662 0.4447 H 0 0 0 0 0 0 3.1629 -9.0042 0.4017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00827834 > 8.46646 > 0.000122249 > 1 > ZINC00827834-165 $$$$ ZINC00833294 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.7677 2.3235 -0.1040 C 0 0 0 0 0 0 -1.1014 2.2708 1.3188 N 0 0 0 0 0 0 -2.5296 2.4473 1.6050 C 0 0 0 0 0 0 -3.1720 1.3381 2.4277 C 0 0 0 0 0 0 -2.7994 -0.0113 2.2338 C 0 0 0 0 0 0 -3.3963 -1.0307 3.0016 C 0 0 0 0 0 0 -4.3703 -0.6981 3.9627 C 0 0 0 0 0 0 -4.7576 0.6427 4.1552 C 0 0 0 0 0 0 -4.1569 1.6600 3.3867 C 0 0 0 0 0 0 -5.1618 -1.9952 4.9095 S 0 0 0 0 0 0 -4.2443 -3.1446 4.9680 O 0 0 0 0 0 0 -5.6899 -1.3994 6.1477 O 0 0 0 0 0 0 -6.5533 -2.4501 3.8780 C 0 0 0 0 0 0 -7.7897 -1.7974 4.0434 C 0 0 0 0 0 0 -8.8766 -2.1334 3.2111 C 0 0 0 0 0 0 -8.7293 -3.1224 2.2046 C 0 0 0 0 0 0 -7.4817 -3.7625 2.0508 C 0 0 0 0 0 0 -6.3931 -3.4308 2.8813 C 0 0 0 0 0 0 -9.7346 -3.5109 1.3478 O 0 0 0 0 0 0 -11.0158 -2.9179 1.5027 C 0 0 0 0 0 0 -0.1622 2.0662 2.2774 C 0 0 0 0 0 0 -0.3964 2.4407 3.6217 C 0 0 0 0 0 0 0.5819 2.2305 4.6101 C 0 0 0 0 0 0 1.8162 1.6388 4.2910 C 0 0 0 0 0 0 2.0537 1.2531 2.9508 C 0 0 0 0 0 0 1.0775 1.4684 1.9544 C 0 0 0 0 0 0 3.3026 0.6591 2.6950 C 0 0 0 0 0 0 4.2138 0.4769 3.6579 N 0 0 0 0 0 0 3.8754 0.8897 4.8678 C 0 0 0 0 0 0 2.7422 1.4463 5.2473 N 0 0 0 0 0 0 4.8019 0.7088 5.8444 N 0 0 0 0 0 0 3.6700 0.2301 1.4801 N 0 0 0 0 0 0 -0.7245 1.3174 -0.5229 H 0 0 0 0 0 0 0.1981 2.8056 -0.2623 H 0 0 0 0 0 0 -1.4988 2.8957 -0.6764 H 0 0 0 0 0 0 -2.6667 3.4037 2.1117 H 0 0 0 0 0 0 -3.1022 2.5222 0.6796 H 0 0 0 0 0 0 -2.0447 -0.2624 1.5022 H 0 0 0 0 0 0 -3.1073 -2.0629 2.8645 H 0 0 0 0 0 0 -5.5075 0.8823 4.8956 H 0 0 0 0 0 0 -4.4518 2.6881 3.5403 H 0 0 0 0 0 0 -7.8993 -1.0468 4.8130 H 0 0 0 0 0 0 -9.8124 -1.6186 3.3662 H 0 0 0 0 0 0 -7.3625 -4.5184 1.2880 H 0 0 0 0 0 0 -5.4403 -3.9266 2.7634 H 0 0 0 0 0 0 -11.6997 -3.3427 0.7679 H 0 0 0 0 0 0 -11.4306 -3.1166 2.4919 H 0 0 0 0 0 0 -10.9796 -1.8408 1.3345 H 0 0 0 0 0 0 -1.3269 2.9001 3.9156 H 0 0 0 0 0 0 0.3952 2.5212 5.6314 H 0 0 0 0 0 0 1.2869 1.1622 0.9434 H 0 0 0 0 0 0 4.4861 0.7966 6.7957 H 0 0 0 0 0 0 5.5681 0.0897 5.6395 H 0 0 0 0 0 0 4.5266 -0.2976 1.4132 H 0 0 0 0 0 0 2.9923 0.0961 0.7496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 30 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00833294 > -122.709 > 0.000115447 > 1 > ZINC00833294-166 $$$$ ZINC00833300 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.5484 2.1823 -0.2108 C 0 0 0 0 0 0 -1.0129 2.1693 1.1758 N 0 0 0 0 0 0 -2.4673 2.3019 1.3197 C 0 0 0 0 0 0 -3.1523 1.1907 2.1052 C 0 0 0 0 0 0 -2.6999 -0.1452 2.0125 C 0 0 0 0 0 0 -3.3381 -1.1644 2.7467 C 0 0 0 0 0 0 -4.4341 -0.8457 3.5714 C 0 0 0 0 0 0 -4.9009 0.4805 3.6610 C 0 0 0 0 0 0 -4.2581 1.4978 2.9274 C 0 0 0 0 0 0 -5.2760 -2.1454 4.4700 S 0 0 0 0 0 0 -4.3213 -3.2432 4.6916 O 0 0 0 0 0 0 -5.9846 -1.5323 5.6051 O 0 0 0 0 0 0 -6.5046 -2.7133 3.2967 C 0 0 0 0 0 0 -7.7765 -2.1061 3.2673 C 0 0 0 0 0 0 -8.7325 -2.5363 2.3242 C 0 0 0 0 0 0 -8.4133 -3.5648 1.4152 C 0 0 0 0 0 0 -7.1395 -4.1668 1.4460 C 0 0 0 0 0 0 -6.1800 -3.7403 2.3872 C 0 0 0 0 0 0 -9.3310 -3.9736 0.5097 F 0 0 0 0 0 0 -0.1636 2.0244 2.2254 C 0 0 0 0 0 0 -0.5438 2.4116 3.5323 C 0 0 0 0 0 0 0.3367 2.2518 4.6173 C 0 0 0 0 0 0 1.6178 1.7036 4.4338 C 0 0 0 0 0 0 2.0070 1.3190 3.1292 C 0 0 0 0 0 0 1.1253 1.4741 2.0381 C 0 0 0 0 0 0 3.2987 0.7759 3.0091 C 0 0 0 0 0 0 4.1093 0.6291 4.0635 N 0 0 0 0 0 0 3.6300 1.0302 5.2289 C 0 0 0 0 0 0 2.4463 1.5524 5.4824 N 0 0 0 0 0 0 4.4556 0.8880 6.2978 N 0 0 0 0 0 0 3.8127 0.3706 1.8402 N 0 0 0 0 0 0 -0.4228 1.1637 -0.5799 H 0 0 0 0 0 0 0.4066 2.7020 -0.2986 H 0 0 0 0 0 0 -1.2449 2.6970 -0.8738 H 0 0 0 0 0 0 -2.6830 3.2638 1.7870 H 0 0 0 0 0 0 -2.9508 2.3377 0.3425 H 0 0 0 0 0 0 -1.8524 -0.3858 1.3863 H 0 0 0 0 0 0 -2.9881 -2.1851 2.6880 H 0 0 0 0 0 0 -5.7437 0.7100 4.2974 H 0 0 0 0 0 0 -4.6146 2.5151 3.0027 H 0 0 0 0 0 0 -8.0133 -1.3212 3.9713 H 0 0 0 0 0 0 -9.7121 -2.0820 2.2955 H 0 0 0 0 0 0 -6.9038 -4.9563 0.7474 H 0 0 0 0 0 0 -5.2019 -4.1986 2.4216 H 0 0 0 0 0 0 -1.5163 2.8366 3.7246 H 0 0 0 0 0 0 0.0359 2.5451 5.6103 H 0 0 0 0 0 0 1.4405 1.1453 1.0622 H 0 0 0 0 0 0 4.0316 0.9567 7.2078 H 0 0 0 0 0 0 5.2481 0.2794 6.1790 H 0 0 0 0 0 0 4.7939 0.1380 1.8289 H 0 0 0 0 0 0 3.4099 0.6750 0.9707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00833300 > -125.143 > 9.66898e-05 > 1 > ZINC00833300-167 $$$$ ZINC00833314 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9961 -2.2566 -7.4397 C 0 0 0 0 0 0 5.0155 -1.7498 -5.9920 C 0 0 0 0 0 0 5.4181 -0.3441 -5.9092 N 0 0 0 0 0 0 4.2736 0.5745 -5.9084 C 0 0 0 0 0 0 3.9057 1.1849 -4.5604 C 0 0 0 0 0 0 3.1247 2.3606 -4.5320 C 0 0 0 0 0 0 2.7688 2.9495 -3.3022 C 0 0 0 0 0 0 3.1982 2.3608 -2.0969 C 0 0 0 0 0 0 3.9708 1.1837 -2.1119 C 0 0 0 0 0 0 4.3226 0.5963 -3.3434 C 0 0 0 0 0 0 2.7147 3.0857 -0.5329 S 0 0 0 0 0 0 2.4128 4.5079 -0.7638 O 0 0 0 0 0 0 3.7070 2.6904 0.4799 O 0 0 0 0 0 0 1.1777 2.2455 -0.1613 C 0 0 0 0 0 0 1.2005 1.0348 0.5597 C 0 0 0 0 0 0 -0.0073 0.3580 0.8245 C 0 0 0 0 0 0 -1.2288 0.8914 0.3647 C 0 0 0 0 0 0 -1.2469 2.1013 -0.3592 C 0 0 0 0 0 0 -0.0407 2.7803 -0.6256 C 0 0 0 0 0 0 6.7116 0.0701 -5.8127 C 0 0 0 0 0 0 7.0306 1.4226 -5.5358 C 0 0 0 0 0 0 8.3673 1.8471 -5.4318 C 0 0 0 0 0 0 9.4289 0.9435 -5.6043 C 0 0 0 0 0 0 9.1229 -0.4068 -5.8907 C 0 0 0 0 0 0 7.7827 -0.8381 -5.9890 C 0 0 0 0 0 0 10.2257 -1.2637 -6.0586 C 0 0 0 0 0 0 11.4866 -0.8299 -5.9472 N 0 0 0 0 0 0 11.6403 0.4555 -5.6775 C 0 0 0 0 0 0 10.7020 1.3640 -5.4981 N 0 0 0 0 0 0 12.9202 0.8972 -5.5716 N 0 0 0 0 0 0 10.0994 -2.5670 -6.3418 N 0 0 0 0 0 0 4.2860 -1.6923 -8.0446 H 0 0 0 0 0 0 5.9740 -2.1701 -7.9129 H 0 0 0 0 0 0 4.7010 -3.3053 -7.4779 H 0 0 0 0 0 0 5.6699 -2.3690 -5.3777 H 0 0 0 0 0 0 4.0251 -1.8786 -5.5516 H 0 0 0 0 0 0 3.3861 0.0753 -6.3005 H 0 0 0 0 0 0 4.4762 1.3798 -6.6163 H 0 0 0 0 0 0 2.7981 2.8175 -5.4553 H 0 0 0 0 0 0 2.1752 3.8522 -3.2753 H 0 0 0 0 0 0 4.2947 0.7421 -1.1803 H 0 0 0 0 0 0 4.9217 -0.3030 -3.3487 H 0 0 0 0 0 0 2.1425 0.6376 0.9103 H 0 0 0 0 0 0 0.0033 -0.5676 1.3823 H 0 0 0 0 0 0 -2.1548 0.3730 0.5709 H 0 0 0 0 0 0 -2.1851 2.5097 -0.7072 H 0 0 0 0 0 0 -0.0425 3.7104 -1.1760 H 0 0 0 0 0 0 6.2601 2.1616 -5.3833 H 0 0 0 0 0 0 8.5946 2.8780 -5.2114 H 0 0 0 0 0 0 7.5939 -1.8754 -6.2040 H 0 0 0 0 0 0 13.0549 1.7965 -5.1409 H 0 0 0 0 0 0 13.6345 0.1967 -5.4640 H 0 0 0 0 0 0 10.9417 -3.0590 -6.5976 H 0 0 0 0 0 0 9.2379 -2.9237 -6.7183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00833314 > -124.567 > 0.000105989 > 1 > ZINC00833314-168 $$$$ ZINC00834809 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.0569 2.0493 -2.1503 C 0 0 0 0 0 0 -0.4973 1.6935 -0.7639 C 0 0 0 0 0 0 -0.5999 2.9074 0.1478 C 0 0 0 0 0 0 -1.8286 3.5460 0.4503 C 0 0 0 0 0 0 -1.7070 4.6487 1.3201 C 0 0 0 0 0 0 -0.5375 5.0670 1.8167 N 0 0 0 0 0 0 0.5263 4.3829 1.4418 C 0 0 0 0 0 0 0.5748 3.3325 0.6507 N 0 0 0 0 0 0 1.7165 4.8025 1.9371 N 0 0 0 0 0 0 -2.7696 5.3616 1.7011 N 0 0 0 0 0 0 -3.1244 3.1006 -0.1004 C 0 0 0 0 0 0 -4.1150 2.5426 0.7348 C 0 0 0 0 0 0 -5.3404 2.1056 0.1983 C 0 0 0 0 0 0 -5.5913 2.2099 -1.1828 C 0 0 0 0 0 0 -4.6130 2.7644 -2.0382 C 0 0 0 0 0 0 -3.3902 3.2174 -1.4809 C 0 0 0 0 0 0 -4.8843 2.8236 -3.4287 N 0 0 0 0 0 0 -4.0098 3.3275 -4.1598 N 0 0 0 0 0 0 -4.1590 3.2995 -5.5289 N 0 0 1 0 0 0 -5.3382 2.6772 -6.1548 C 0 0 0 0 0 0 -6.5439 3.6220 -6.2450 C 0 0 0 0 0 0 -6.3715 4.4987 -7.3411 O 0 0 0 0 0 0 -3.0991 3.9639 -6.2882 C 0 0 0 0 0 0 -1.7220 3.3465 -6.1000 C 0 0 0 0 0 0 -0.6260 4.1606 -5.7450 C 0 0 0 0 0 0 0.6486 3.5909 -5.5574 C 0 0 0 0 0 0 0.8334 2.2051 -5.7263 C 0 0 0 0 0 0 -0.2575 1.3887 -6.0822 C 0 0 0 0 0 0 -1.5320 1.9582 -6.2695 C 0 0 0 0 0 0 -7.1041 1.6472 -1.8035 Cl 0 0 0 0 0 0 0.1314 1.1639 -2.7810 H 0 0 0 0 0 0 1.0521 2.4876 -2.0707 H 0 0 0 0 0 0 -0.5795 2.7682 -2.6651 H 0 0 0 0 0 0 -1.4631 1.1995 -0.8620 H 0 0 0 0 0 0 0.1589 0.9636 -0.2888 H 0 0 0 0 0 0 1.6756 5.4189 2.7304 H 0 0 0 0 0 0 2.4795 4.1513 1.8683 H 0 0 0 0 0 0 -3.6194 5.2671 1.1685 H 0 0 0 0 0 0 -2.5895 6.2578 2.1238 H 0 0 0 0 0 0 -3.9361 2.4455 1.7967 H 0 0 0 0 0 0 -6.0908 1.6797 0.8478 H 0 0 0 0 0 0 -2.6309 3.6530 -2.1136 H 0 0 0 0 0 0 -5.0658 2.3206 -7.1488 H 0 0 0 0 0 0 -5.6104 1.7829 -5.5930 H 0 0 0 0 0 0 -7.4529 3.0423 -6.4109 H 0 0 0 0 0 0 -6.6830 4.1808 -5.3182 H 0 0 0 0 0 0 -7.1036 5.0967 -7.3722 H 0 0 0 0 0 0 -3.3540 3.9381 -7.3484 H 0 0 0 0 0 0 -3.0790 5.0162 -6.0026 H 0 0 0 0 0 0 -0.7592 5.2243 -5.6105 H 0 0 0 0 0 0 1.4848 4.2176 -5.2828 H 0 0 0 0 0 0 1.8111 1.7688 -5.5820 H 0 0 0 0 0 0 -0.1175 0.3254 -6.2117 H 0 0 0 0 0 0 -2.3675 1.3282 -6.5387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00834809 > -114.31 > 0.000100006 > 1 > 19_R_18_20_23 > 19_R_18_20_23 > ZINC00834809-169 $$$$ ZINC00836645 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.7662 8.3300 9.3122 C 0 0 0 0 0 0 4.1778 8.0453 7.8651 C 0 0 0 0 0 0 3.3920 6.9807 7.3573 O 0 0 0 0 0 0 3.5884 6.5593 6.0928 C 0 0 0 0 0 0 4.4229 7.0540 5.3336 O 0 0 0 0 0 0 2.6893 5.4319 5.7074 C 0 0 0 0 0 0 2.7905 4.8791 4.4115 C 0 0 0 0 0 0 1.9597 3.8135 4.0141 C 0 0 0 0 0 0 1.0103 3.2736 4.9137 C 0 0 0 0 0 0 0.8993 3.8311 6.2048 C 0 0 0 0 0 0 1.7317 4.8963 6.6009 C 0 0 0 0 0 0 0.1237 2.2139 4.5805 N 0 0 0 0 0 0 0.2014 1.3221 3.5785 C 0 0 0 0 0 0 1.1526 1.2013 2.8099 O 0 0 0 0 0 0 -0.9486 0.3570 3.5107 C 0 0 0 0 0 0 -2.2733 0.7747 3.7786 C 0 0 0 0 0 0 -3.3411 -0.1403 3.6843 C 0 0 0 0 0 0 -3.0994 -1.4860 3.3250 C 0 0 0 0 0 0 -1.7831 -1.8954 3.0324 C 0 0 0 0 0 0 -0.7163 -0.9805 3.1234 C 0 0 0 0 0 0 -4.1210 -2.3954 3.1905 O 0 0 0 0 0 0 -4.9034 -2.7297 4.2447 C 0 0 0 0 0 0 -4.7885 -2.2608 5.3781 O 0 0 0 0 0 0 -5.9428 -3.7464 3.8923 C 0 0 0 0 0 0 -6.0845 -4.2510 2.5756 C 0 0 0 0 0 0 -7.0696 -5.2134 2.2772 C 0 0 0 0 0 0 -7.9298 -5.6696 3.2950 C 0 0 0 0 0 0 -7.7918 -5.1906 4.6143 C 0 0 0 0 0 0 -6.8048 -4.2289 4.9050 C 0 0 0 0 0 0 -8.9246 -6.6636 2.9741 N 0 0 0 0 0 0 -10.2246 -6.5437 3.3118 C 0 0 0 0 0 0 -11.0565 -7.5590 3.0717 N 0 0 0 0 0 0 2.7150 8.6125 9.3727 H 0 0 0 0 0 0 3.9170 7.4533 9.9424 H 0 0 0 0 0 0 4.3563 9.1464 9.7287 H 0 0 0 0 0 0 5.2352 7.7799 7.8197 H 0 0 0 0 0 0 4.0362 8.9361 7.2510 H 0 0 0 0 0 0 3.5119 5.2737 3.7091 H 0 0 0 0 0 0 2.0683 3.4325 3.0093 H 0 0 0 0 0 0 0.1792 3.4437 6.9107 H 0 0 0 0 0 0 1.6257 5.2960 7.5993 H 0 0 0 0 0 0 -0.6568 2.0789 5.2005 H 0 0 0 0 0 0 -2.4848 1.8022 4.0383 H 0 0 0 0 0 0 -4.3478 0.1958 3.8865 H 0 0 0 0 0 0 -1.5858 -2.9141 2.7320 H 0 0 0 0 0 0 0.2895 -1.3040 2.8910 H 0 0 0 0 0 0 -5.4365 -3.9087 1.7800 H 0 0 0 0 0 0 -7.1526 -5.5822 1.2642 H 0 0 0 0 0 0 -8.4142 -5.5625 5.4165 H 0 0 0 0 0 0 -6.6979 -3.8676 5.9199 H 0 0 0 0 0 0 -8.6990 -7.3392 2.2571 H 0 0 0 0 0 0 -11.6919 -5.3250 4.1322 H 0 0 0 0 0 0 -10.7204 -8.4474 2.7207 H 0 0 0 0 0 0 -12.0451 -7.5083 3.2775 H 0 0 0 0 0 0 -10.7235 -5.4344 3.8655 N 0 3 0 0 0 0 -10.1126 -4.6394 4.0179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 55 2 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00836645 > 28.4936 > 0.000120433 > 1 > ZINC00836645-170 $$$$ ZINC00837459 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.6738 1.8538 -2.1499 C 0 0 0 0 0 0 1.5349 1.8204 -0.3370 S 0 0 0 0 0 0 1.5099 3.1938 0.1805 O 0 0 0 0 0 0 2.4649 0.8172 0.1928 O 0 0 0 0 0 0 -0.0312 1.1571 -0.0718 N 0 0 0 0 0 0 -1.2535 1.7040 -0.2178 C 0 0 0 0 0 0 -1.4504 2.9925 -0.7643 C 0 0 0 0 0 0 -2.7483 3.5228 -0.8936 C 0 0 0 0 0 0 -3.8664 2.7712 -0.4797 C 0 0 0 0 0 0 -3.6762 1.4842 0.0620 C 0 0 0 0 0 0 -2.3776 0.9553 0.1911 C 0 0 0 0 0 0 -5.2632 3.3486 -0.5981 C 0 0 0 0 0 0 -5.6779 4.0990 0.6787 C 0 0 0 0 0 0 -7.0103 4.6811 0.5607 N 0 0 0 0 0 0 -8.1515 3.9978 0.6952 C 0 0 0 0 0 0 -8.1955 2.7963 0.9506 O 0 0 0 0 0 0 -9.4125 4.8093 0.6098 C 0 0 0 0 0 0 -9.5097 5.9383 -0.2382 C 0 0 0 0 0 0 -10.7129 6.6680 -0.3119 C 0 0 0 0 0 0 -11.8182 6.2544 0.4500 C 0 0 0 0 0 0 -11.7610 5.1104 1.3002 C 0 0 0 0 0 0 -10.5396 4.4044 1.3587 C 0 0 0 0 0 0 -13.0489 4.9542 1.9165 C 0 0 0 0 0 0 -13.8352 5.9736 1.4577 C 0 0 0 0 0 0 -13.1028 6.7493 0.5778 N 0 0 0 0 0 0 -13.4627 7.5622 0.0971 H 0 0 0 0 0 0 -15.2649 6.2037 1.8161 C 0 0 0 0 0 0 -15.7005 5.2926 2.9871 C 0 0 0 0 0 0 -15.0753 3.8739 2.9050 C 0 0 1 0 0 0 -15.4072 3.4290 1.9641 H 0 0 0 0 0 0 -13.5289 3.9195 2.8818 C 0 0 0 0 0 0 0.9023 2.4974 -2.5633 H 0 0 0 0 0 0 2.6567 2.2449 -2.4057 H 0 0 0 0 0 0 1.5715 0.8410 -2.5321 H 0 0 0 0 0 0 0.0059 0.3002 0.4572 H 0 0 0 0 0 0 -0.6150 3.6001 -1.0771 H 0 0 0 0 0 0 -2.8762 4.5135 -1.3049 H 0 0 0 0 0 0 -4.5252 0.8991 0.3859 H 0 0 0 0 0 0 -2.2562 -0.0327 0.6109 H 0 0 0 0 0 0 -5.3027 4.0152 -1.4605 H 0 0 0 0 0 0 -5.9626 2.5371 -0.8058 H 0 0 0 0 0 0 -5.6427 3.4265 1.5384 H 0 0 0 0 0 0 -4.9678 4.9004 0.8854 H 0 0 0 0 0 0 -7.0809 5.6765 0.4238 H 0 0 0 0 0 0 -8.6704 6.2443 -0.8474 H 0 0 0 0 0 0 -10.7835 7.5297 -0.9593 H 0 0 0 0 0 0 -10.4577 3.5276 1.9841 H 0 0 0 0 0 0 -15.4327 7.2519 2.0689 H 0 0 0 0 0 0 -15.8833 5.9951 0.9416 H 0 0 0 0 0 0 -15.3744 5.7643 3.9160 H 0 0 0 0 0 0 -16.7902 5.2554 3.0277 H 0 0 0 0 0 0 -13.1359 4.1585 3.8713 H 0 0 0 0 0 0 -13.1184 2.9443 2.6141 H 0 0 0 0 0 0 -16.5634 2.9316 3.9597 H 0 0 0 0 0 0 -15.1626 2.0735 3.8744 H 0 0 0 0 0 0 -15.5559 2.9974 3.9894 N 0 3 0 0 0 0 -15.2697 3.3691 4.8840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 56 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 54 56 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC00837459 > 29_S_56_31_28_30 > -51.9597 > 7.4126e-05 > 1 > 29_S_56_31_28_30 > 29_S_56_31_28_30 > ZINC00837459-171 $$$$ ZINC00837814 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -11.4809 9.0401 2.1405 C 0 0 0 0 0 0 -10.6176 9.2761 0.8871 C 0 0 1 0 0 0 -10.3730 10.3381 0.8600 H 0 0 0 0 0 0 -9.2937 8.5158 0.9609 C 0 0 0 0 0 0 -8.0762 9.2252 0.8818 C 0 0 0 0 0 0 -6.8473 8.5413 0.9532 C 0 0 0 0 0 0 -6.8207 7.1384 1.1191 C 0 0 0 0 0 0 -8.0358 6.4281 1.1890 C 0 0 0 0 0 0 -9.2644 7.1118 1.1183 C 0 0 0 0 0 0 -5.6374 6.4413 1.1523 O 0 0 0 0 0 0 -4.7526 6.6242 2.1608 C 0 0 0 0 0 0 -4.9252 7.3836 3.1152 O 0 0 0 0 0 0 -3.5200 5.7909 2.0055 C 0 0 0 0 0 0 -2.4940 5.8938 2.9740 C 0 0 0 0 0 0 -1.3182 5.1268 2.8633 C 0 0 0 0 0 0 -1.1674 4.2370 1.7796 C 0 0 0 0 0 0 -2.1694 4.1356 0.7949 C 0 0 0 0 0 0 -3.3432 4.9062 0.9126 C 0 0 0 0 0 0 0.0306 3.4459 1.6403 N 0 0 0 0 0 0 0.5316 2.6850 2.6345 C 0 0 0 0 0 0 1.7023 2.0697 2.4575 N 0 0 0 0 0 0 -11.4139 9.0062 -0.4032 C 0 0 0 0 0 0 -11.1097 8.1197 -1.2031 O 0 0 0 0 0 0 -12.4562 9.8361 -0.5388 O 0 0 0 0 0 0 -13.2954 9.7129 -1.6748 C 0 0 0 0 0 0 -14.4273 10.7223 -1.6578 C 0 0 0 0 0 0 -15.1651 10.9455 -0.4757 C 0 0 0 0 0 0 -16.2269 11.8713 -0.4672 C 0 0 0 0 0 0 -16.5583 12.5733 -1.6422 C 0 0 0 0 0 0 -15.8293 12.3479 -2.8260 C 0 0 0 0 0 0 -14.7673 11.4220 -2.8345 C 0 0 0 0 0 0 -11.7810 7.9963 2.2336 H 0 0 0 0 0 0 -10.9335 9.3118 3.0431 H 0 0 0 0 0 0 -12.3896 9.6426 2.1185 H 0 0 0 0 0 0 -8.0778 10.2990 0.7612 H 0 0 0 0 0 0 -5.9250 9.0991 0.8833 H 0 0 0 0 0 0 -8.0304 5.3534 1.2941 H 0 0 0 0 0 0 -10.1871 6.5515 1.1669 H 0 0 0 0 0 0 -2.6056 6.5782 3.8054 H 0 0 0 0 0 0 -0.5402 5.2496 3.6040 H 0 0 0 0 0 0 -2.0617 3.4701 -0.0503 H 0 0 0 0 0 0 -4.1050 4.8112 0.1504 H 0 0 0 0 0 0 0.3572 3.2492 0.7044 H 0 0 0 0 0 0 0.2497 1.9450 4.5544 H 0 0 0 0 0 0 2.2635 2.2276 1.6295 H 0 0 0 0 0 0 2.1062 1.4642 3.1592 H 0 0 0 0 0 0 -12.7030 9.8455 -2.5815 H 0 0 0 0 0 0 -13.7231 8.7098 -1.7105 H 0 0 0 0 0 0 -14.9154 10.4073 0.4273 H 0 0 0 0 0 0 -16.7881 12.0424 0.4403 H 0 0 0 0 0 0 -17.3732 13.2832 -1.6362 H 0 0 0 0 0 0 -16.0862 12.8846 -3.7280 H 0 0 0 0 0 0 -14.2146 11.2523 -3.7473 H 0 0 0 0 0 0 -0.1089 2.5048 3.7936 N 0 3 0 0 0 0 -1.0179 2.9342 3.9286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 54 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 44 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00837814 > 2_S_22_4_1_3 > 29.6631 > 4.86017e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC00837814-172 $$$$ ZINC00842746 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.3086 3.8659 -1.2239 C 0 0 0 0 0 0 -7.8328 2.7634 -1.9249 C 0 0 0 0 0 0 -7.4812 1.4531 -1.5458 C 0 0 0 0 0 0 -6.5975 1.2330 -0.4672 C 0 0 0 0 0 0 -6.0857 2.3451 0.2396 C 0 0 0 0 0 0 -6.4356 3.6550 -0.1402 C 0 0 0 0 0 0 -6.2962 -0.0361 -0.1237 N 0 0 0 0 0 0 -5.1521 -0.6885 0.2775 C 0 0 0 0 0 0 -5.2897 -1.9990 0.3793 N 0 0 0 0 0 0 -4.1726 -2.5881 0.7680 C 0 0 0 0 0 0 -3.0077 -2.0235 1.0491 N 0 0 0 0 0 0 -3.0459 -0.7205 0.8813 C 0 0 0 0 0 0 -4.0703 0.0332 0.5165 N 0 0 0 0 0 0 -1.8689 -0.0757 1.1739 N 0 0 0 0 0 0 -1.9515 1.2744 1.5343 N 0 0 0 0 0 0 -0.9537 2.1678 1.6905 C 0 0 0 0 0 0 -1.2814 3.6926 2.2589 S 0 0 0 0 0 0 0.2442 1.6234 1.3515 N 0 0 0 0 0 0 1.5432 2.1950 1.3971 C 0 0 0 0 0 0 1.8329 3.4640 0.8450 C 0 0 0 0 0 0 3.1489 3.9652 0.8694 C 0 0 0 0 0 0 4.1867 3.1959 1.4293 C 0 0 0 0 0 0 3.9080 1.9215 1.9591 C 0 0 0 0 0 0 2.5919 1.4197 1.9353 C 0 0 0 0 0 0 -4.2846 -3.9536 0.9024 N 0 0 0 0 0 0 -3.4819 -4.9345 1.3616 C 0 0 0 0 0 0 -2.1048 -4.9827 1.0479 C 0 0 0 0 0 0 -1.3007 -6.0350 1.5270 C 0 0 0 0 0 0 -1.8674 -7.0521 2.3181 C 0 0 0 0 0 0 -3.2406 -7.0161 2.6259 C 0 0 0 0 0 0 -4.0448 -5.9639 2.1462 C 0 0 0 0 0 0 -7.5759 4.8718 -1.5152 H 0 0 0 0 0 0 -8.5042 2.9226 -2.7559 H 0 0 0 0 0 0 -7.8920 0.6216 -2.0996 H 0 0 0 0 0 0 -5.4208 2.2071 1.0792 H 0 0 0 0 0 0 -6.0318 4.4973 0.4029 H 0 0 0 0 0 0 -7.0089 -0.7019 -0.3703 H 0 0 0 0 0 0 -1.2468 -0.6624 1.7073 H 0 0 0 0 0 0 -2.9143 1.5897 1.6115 H 0 0 0 0 0 0 0.1983 0.6603 1.0640 H 0 0 0 0 0 0 1.0499 4.0606 0.3995 H 0 0 0 0 0 0 3.3594 4.9407 0.4558 H 0 0 0 0 0 0 5.1956 3.5824 1.4488 H 0 0 0 0 0 0 4.7045 1.3285 2.3845 H 0 0 0 0 0 0 2.3928 0.4405 2.3449 H 0 0 0 0 0 0 -5.2417 -4.2370 0.7746 H 0 0 0 0 0 0 -1.6547 -4.2155 0.4351 H 0 0 0 0 0 0 -0.2487 -6.0617 1.2838 H 0 0 0 0 0 0 -1.2505 -7.8599 2.6855 H 0 0 0 0 0 0 -3.6788 -7.7966 3.2307 H 0 0 0 0 0 0 -5.0961 -5.9543 2.3949 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00842746 > -225.7 > 6.01139e-05 > 1 > ZINC00842746-173 $$$$ ZINC00850881 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.9480 -0.5021 -4.3056 C 0 0 0 0 0 0 -0.4840 -0.8233 -4.5373 C 0 0 0 0 0 0 -0.0370 -1.1638 -5.8310 C 0 0 0 0 0 0 1.3197 -1.4596 -6.0559 C 0 0 0 0 0 0 2.2322 -1.4146 -4.9866 C 0 0 0 0 0 0 1.7895 -1.0755 -3.6935 C 0 0 0 0 0 0 0.4240 -0.7767 -3.4553 C 0 0 0 0 0 0 -0.0870 -0.4404 -2.2197 O 0 0 0 0 0 0 0.7990 -0.3687 -1.1133 C 0 0 0 0 0 0 -0.0102 0.0085 0.1402 C 0 0 1 0 0 0 -0.9935 -0.4622 0.0880 H 0 0 0 0 0 0 0.6927 -0.4553 1.4321 C 0 0 0 0 0 0 -0.0116 -0.0416 2.6425 N 0 0 0 0 0 0 0.1577 1.1255 3.3845 C 0 0 0 0 0 0 1.0426 2.2655 3.1536 C 0 0 0 0 0 0 1.8052 2.3389 2.1892 O 0 0 0 0 0 0 0.9366 3.2258 4.0907 N 0 0 0 0 0 0 1.5245 4.0342 3.9813 H 0 0 0 0 0 0 0.1080 3.2334 5.1682 C 0 0 0 0 0 0 0.1288 4.1909 5.9393 O 0 0 0 0 0 0 -0.7217 2.1582 5.3486 N 0 0 0 0 0 0 -0.7018 1.0740 4.4304 C 0 0 0 0 0 0 -1.4503 -0.0976 4.3978 N 0 0 0 0 0 0 -0.9948 -0.6993 3.2997 C 0 0 0 0 0 0 -1.4714 -1.9094 2.8315 N 0 0 0 0 0 0 -2.5152 -2.7835 3.3182 C 0 0 0 0 0 0 -2.7351 -3.9521 2.3819 C 0 0 0 0 0 0 -3.2508 -3.7277 1.0882 C 0 0 0 0 0 0 -3.4375 -4.8083 0.2043 C 0 0 0 0 0 0 -3.1080 -6.1157 0.6115 C 0 0 0 0 0 0 -2.5917 -6.3422 1.9024 C 0 0 0 0 0 0 -2.4041 -5.2616 2.7866 C 0 0 0 0 0 0 -1.6387 2.1204 6.4884 C 0 0 0 0 0 0 -0.1904 1.4134 0.1758 O 0 0 0 0 0 0 -2.0503 0.4987 -3.8849 H 0 0 0 0 0 0 -2.5220 -0.5429 -5.2313 H 0 0 0 0 0 0 -2.3814 -1.2131 -3.6020 H 0 0 0 0 0 0 -0.7324 -1.1981 -6.6570 H 0 0 0 0 0 0 1.6594 -1.7189 -7.0483 H 0 0 0 0 0 0 3.2746 -1.6398 -5.1584 H 0 0 0 0 0 0 2.5216 -1.0515 -2.9019 H 0 0 0 0 0 0 1.6064 0.3449 -1.2870 H 0 0 0 0 0 0 1.2467 -1.3539 -0.9719 H 0 0 0 0 0 0 0.7859 -1.5417 1.4369 H 0 0 0 0 0 0 1.7160 -0.0831 1.4714 H 0 0 0 0 0 0 -1.0545 -2.2558 1.9833 H 0 0 0 0 0 0 -2.2521 -3.1363 4.3164 H 0 0 0 0 0 0 -3.4420 -2.2163 3.4176 H 0 0 0 0 0 0 -3.5069 -2.7255 0.7737 H 0 0 0 0 0 0 -3.8354 -4.6346 -0.7852 H 0 0 0 0 0 0 -3.2528 -6.9451 -0.0657 H 0 0 0 0 0 0 -2.3395 -7.3454 2.2145 H 0 0 0 0 0 0 -2.0040 -5.4415 3.7742 H 0 0 0 0 0 0 -1.0857 2.1909 7.4259 H 0 0 0 0 0 0 -2.3361 2.9576 6.4423 H 0 0 0 0 0 0 -2.2258 1.2024 6.5197 H 0 0 0 0 0 0 0.6476 1.8298 0.3364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC00850881 > 10_R_34_9_12_11 > -44.8813 > 0.000124085 > 1 > 10_R_34_9_12_11 > 10_R_34_9_12_11 > ZINC00850881-174 $$$$ ZINC00850881 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.8183 -0.2976 -4.3330 C 0 0 0 0 0 0 -0.3282 -0.4262 -4.5839 C 0 0 0 0 0 0 0.1534 -0.4780 -5.9086 C 0 0 0 0 0 0 1.5324 -0.5987 -6.1570 C 0 0 0 0 0 0 2.4336 -0.6680 -5.0800 C 0 0 0 0 0 0 1.9577 -0.6166 -3.7559 C 0 0 0 0 0 0 0.5693 -0.4949 -3.4938 C 0 0 0 0 0 0 0.0286 -0.4368 -2.2264 O 0 0 0 0 0 0 0.9036 -0.5409 -1.1137 C 0 0 0 0 0 0 0.0276 -0.4591 0.1425 C 0 0 1 0 0 0 -0.8280 -1.1275 0.0293 H 0 0 0 0 0 0 0.7954 -0.8267 1.4306 C 0 0 0 0 0 0 0.1145 -0.3115 2.6344 N 0 0 0 0 0 0 0.3081 0.8876 3.2730 C 0 0 0 0 0 0 1.2660 2.0076 3.0253 C 0 0 0 0 0 0 2.1573 1.9508 2.1848 O 0 0 0 0 0 0 1.0774 3.0714 3.8271 N 0 0 0 0 0 0 1.6971 3.8527 3.6802 H 0 0 0 0 0 0 0.1562 3.2152 4.8098 C 0 0 0 0 0 0 0.1083 4.2541 5.4556 O 0 0 0 0 0 0 -0.6971 2.1728 5.0494 N 0 0 0 0 0 0 -0.6183 1.0039 4.2468 C 0 0 0 0 0 0 -0.9263 -0.9205 3.2337 C 0 0 0 0 0 0 -1.4305 -2.1019 2.8793 N 0 0 0 0 0 0 -2.5781 -2.7836 3.4486 C 0 0 0 0 0 0 -2.8856 -4.0467 2.6802 C 0 0 0 0 0 0 -3.4285 -3.9631 1.3806 C 0 0 0 0 0 0 -3.6988 -5.1373 0.6514 C 0 0 0 0 0 0 -3.4242 -6.3969 1.2179 C 0 0 0 0 0 0 -2.8783 -6.4827 2.5131 C 0 0 0 0 0 0 -2.6073 -5.3092 3.2437 C 0 0 0 0 0 0 -1.7026 2.2908 6.1104 C 0 0 0 0 0 0 -0.4560 0.8693 0.2443 O 0 0 0 0 0 0 -2.0313 0.6270 -3.7965 H 0 0 0 0 0 0 -2.3828 -0.2869 -5.2657 H 0 0 0 0 0 0 -2.1730 -1.1352 -3.7322 H 0 0 0 0 0 0 -0.5317 -0.4257 -6.7427 H 0 0 0 0 0 0 1.8978 -0.6381 -7.1735 H 0 0 0 0 0 0 3.4931 -0.7604 -5.2712 H 0 0 0 0 0 0 2.6855 -0.6719 -2.9616 H 0 0 0 0 0 0 1.6550 0.2513 -1.1156 H 0 0 0 0 0 0 1.4187 -1.5028 -1.1433 H 0 0 0 0 0 0 0.9184 -1.9073 1.5181 H 0 0 0 0 0 0 1.8042 -0.4149 1.4050 H 0 0 0 0 0 0 -1.0154 -2.6293 2.1204 H 0 0 0 0 0 0 -2.3878 -3.0283 4.4950 H 0 0 0 0 0 0 -3.4557 -2.1354 3.4188 H 0 0 0 0 0 0 -3.6432 -3.0010 0.9381 H 0 0 0 0 0 0 -4.1194 -5.0752 -0.3425 H 0 0 0 0 0 0 -3.6336 -7.2984 0.6591 H 0 0 0 0 0 0 -2.6686 -7.4512 2.9450 H 0 0 0 0 0 0 -2.1852 -5.3894 4.2352 H 0 0 0 0 0 0 -1.2346 2.5697 7.0571 H 0 0 0 0 0 0 -2.4275 3.0687 5.8621 H 0 0 0 0 0 0 -2.2522 1.3665 6.2837 H 0 0 0 0 0 0 -0.7028 1.1279 -0.6378 H 0 0 0 0 0 0 -1.3822 -0.1335 4.2265 N 0 3 0 0 0 0 -2.1709 -0.3473 4.8205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 57 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00850881 > 10_R_33_9_12_11 > -30.7862 > 0.000139724 > 1 > 10_R_33_9_12_11 > 10_R_33_9_12_11 > ZINC00850881-175 $$$$ ZINC00850882 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.2659 3.8754 -6.9208 C 0 0 0 0 0 0 5.4145 3.0773 -7.8894 C 0 0 0 0 0 0 5.0808 3.6279 -9.1444 C 0 0 0 0 0 0 4.2933 2.8966 -10.0519 C 0 0 0 0 0 0 3.8382 1.6118 -9.7057 C 0 0 0 0 0 0 4.1688 1.0584 -8.4538 C 0 0 0 0 0 0 4.9612 1.7873 -7.5309 C 0 0 0 0 0 0 5.3243 1.3143 -6.2877 O 0 0 0 0 0 0 4.8875 0.0186 -5.9018 C 0 0 0 0 0 0 5.4294 -0.2375 -4.4901 C 0 0 2 0 0 0 6.4948 -0.0005 -4.4654 H 0 0 0 0 0 0 5.2147 -1.6910 -4.0350 C 0 0 0 0 0 0 5.9192 -2.0129 -2.7957 N 0 0 0 0 0 0 7.1435 -2.6595 -2.6357 C 0 0 0 0 0 0 8.0982 -3.1342 -3.6359 C 0 0 0 0 0 0 7.9384 -2.9804 -4.8449 O 0 0 0 0 0 0 9.1741 -3.7444 -3.1055 N 0 0 0 0 0 0 9.8609 -4.0934 -3.7518 H 0 0 0 0 0 0 9.4434 -3.9362 -1.7874 C 0 0 0 0 0 0 10.4774 -4.5154 -1.4600 O 0 0 0 0 0 0 8.5386 -3.4668 -0.8727 N 0 0 0 0 0 0 7.3551 -2.8098 -1.3051 C 0 0 0 0 0 0 6.3137 -2.2539 -0.5714 N 0 0 0 0 0 0 5.5157 -1.7752 -1.5257 C 0 0 0 0 0 0 4.3559 -1.0698 -1.2836 N 0 0 0 0 0 0 3.6833 -0.7066 -0.0559 C 0 0 0 0 0 0 2.4407 0.1245 -0.3020 C 0 0 0 0 0 0 1.1773 -0.3452 0.1124 C 0 0 0 0 0 0 0.0234 0.4278 -0.1241 C 0 0 0 0 0 0 0.1293 1.6718 -0.7762 C 0 0 0 0 0 0 1.3897 2.1432 -1.1920 C 0 0 0 0 0 0 2.5434 1.3708 -0.9551 C 0 0 0 0 0 0 8.7838 -3.6415 0.5595 C 0 0 0 0 0 0 4.7231 0.6270 -3.6210 O 0 0 0 0 0 0 7.1668 3.3175 -6.6642 H 0 0 0 0 0 0 6.5687 4.8326 -7.3453 H 0 0 0 0 0 0 5.7098 4.0697 -6.0036 H 0 0 0 0 0 0 5.4275 4.6140 -9.4178 H 0 0 0 0 0 0 4.0396 3.3210 -11.0127 H 0 0 0 0 0 0 3.2339 1.0486 -10.4018 H 0 0 0 0 0 0 3.7996 0.0701 -8.2287 H 0 0 0 0 0 0 5.2955 -0.7214 -6.5926 H 0 0 0 0 0 0 3.7987 -0.0603 -5.9193 H 0 0 0 0 0 0 5.5346 -2.3820 -4.8130 H 0 0 0 0 0 0 4.1519 -1.8944 -3.8959 H 0 0 0 0 0 0 4.0493 -0.5304 -2.0910 H 0 0 0 0 0 0 4.3736 -0.1432 0.5733 H 0 0 0 0 0 0 3.4304 -1.6160 0.4904 H 0 0 0 0 0 0 1.0891 -1.3001 0.6100 H 0 0 0 0 0 0 -0.9433 0.0655 0.1943 H 0 0 0 0 0 0 -0.7559 2.2641 -0.9572 H 0 0 0 0 0 0 1.4721 3.0972 -1.6921 H 0 0 0 0 0 0 3.5099 1.7338 -1.2749 H 0 0 0 0 0 0 8.8610 -4.7012 0.8059 H 0 0 0 0 0 0 9.7175 -3.1573 0.8480 H 0 0 0 0 0 0 7.9888 -3.2169 1.1728 H 0 0 0 0 0 0 4.7694 1.4927 -4.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC00850882 > 10_S_34_9_12_11 > -50.1349 > 0.000106275 > 1 > 10_S_34_9_12_11 > 10_S_34_9_12_11 > ZINC00850882-176 $$$$ ZINC00850882 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.8125 3.5271 -7.2958 C 0 0 0 0 0 0 5.5564 3.0086 -7.9692 C 0 0 0 0 0 0 5.0283 3.6957 -9.0822 C 0 0 0 0 0 0 3.8654 3.2259 -9.7184 C 0 0 0 0 0 0 3.2277 2.0665 -9.2428 C 0 0 0 0 0 0 3.7508 1.3774 -8.1319 C 0 0 0 0 0 0 4.9223 1.8429 -7.4819 C 0 0 0 0 0 0 5.4922 1.2242 -6.3890 O 0 0 0 0 0 0 4.8747 0.0526 -5.8781 C 0 0 0 0 0 0 5.7103 -0.3948 -4.6723 C 0 0 2 0 0 0 6.7653 -0.4125 -4.9523 H 0 0 0 0 0 0 5.2969 -1.7800 -4.1397 C 0 0 0 0 0 0 5.9316 -2.0991 -2.8427 N 0 0 0 0 0 0 7.1574 -2.6633 -2.6039 C 0 0 0 0 0 0 8.2347 -3.1234 -3.5272 C 0 0 0 0 0 0 8.1322 -3.0413 -4.7462 O 0 0 0 0 0 0 9.3143 -3.6243 -2.8998 N 0 0 0 0 0 0 10.0651 -3.9482 -3.4900 H 0 0 0 0 0 0 9.5153 -3.7396 -1.5644 C 0 0 0 0 0 0 10.5596 -4.2190 -1.1434 O 0 0 0 0 0 0 8.5249 -3.3067 -0.7250 N 0 0 0 0 0 0 7.3331 -2.7581 -1.2692 C 0 0 0 0 0 0 5.3794 -1.8284 -1.6411 C 0 0 0 0 0 0 4.2012 -1.2396 -1.4537 N 0 0 0 0 0 0 3.5822 -0.8540 -0.1991 C 0 0 0 0 0 0 2.3559 -0.0005 -0.4317 C 0 0 0 0 0 0 1.1054 -0.3920 0.0900 C 0 0 0 0 0 0 -0.0346 0.4037 -0.1370 C 0 0 0 0 0 0 0.0717 1.5917 -0.8856 C 0 0 0 0 0 0 1.3186 1.9856 -1.4078 C 0 0 0 0 0 0 2.4594 1.1913 -1.1815 C 0 0 0 0 0 0 8.7114 -3.4113 0.7260 C 0 0 0 0 0 0 5.5229 0.5597 -3.6465 O 0 0 0 0 0 0 7.5867 2.7596 -7.3006 H 0 0 0 0 0 0 7.2058 4.4077 -7.8041 H 0 0 0 0 0 0 6.6007 3.7980 -6.2615 H 0 0 0 0 0 0 5.5122 4.5870 -9.4554 H 0 0 0 0 0 0 3.4639 3.7547 -10.5713 H 0 0 0 0 0 0 2.3348 1.7054 -9.7325 H 0 0 0 0 0 0 3.2290 0.4928 -7.8027 H 0 0 0 0 0 0 4.8811 -0.7269 -6.6421 H 0 0 0 0 0 0 3.8394 0.2391 -5.5858 H 0 0 0 0 0 0 5.5558 -2.5586 -4.8585 H 0 0 0 0 0 0 4.2137 -1.8369 -4.0204 H 0 0 0 0 0 0 3.7382 -0.8176 -2.2524 H 0 0 0 0 0 0 4.2860 -0.2822 0.4078 H 0 0 0 0 0 0 3.3083 -1.7458 0.3669 H 0 0 0 0 0 0 1.0083 -1.3021 0.6643 H 0 0 0 0 0 0 -0.9931 0.1043 0.2631 H 0 0 0 0 0 0 -0.8038 2.2020 -1.0577 H 0 0 0 0 0 0 1.3980 2.8993 -1.9798 H 0 0 0 0 0 0 3.4130 1.5034 -1.5840 H 0 0 0 0 0 0 8.8929 -4.4487 1.0155 H 0 0 0 0 0 0 9.5780 -2.8271 1.0428 H 0 0 0 0 0 0 7.8523 -3.0596 1.2957 H 0 0 0 0 0 0 5.6010 1.4131 -4.0608 H 0 0 0 0 0 0 6.2149 -2.2417 -0.6699 N 0 3 0 0 0 0 6.0372 -2.1510 0.3205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 57 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00850882 > 10_S_33_9_12_11 > -30.9167 > 0.000107346 > 1 > 10_S_33_9_12_11 > 10_S_33_9_12_11 > ZINC00850882-177 $$$$ ZINC00852502 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.0334 9.3350 0.3455 C 0 0 0 0 0 0 -4.1266 8.1798 -0.0251 C 0 0 0 0 0 0 -2.7475 8.2419 0.2588 C 0 0 0 0 0 0 -1.9052 7.1664 -0.0834 C 0 0 0 0 0 0 -2.4326 6.0199 -0.7105 C 0 0 0 0 0 0 -3.8149 5.9582 -0.9924 C 0 0 0 0 0 0 -4.6577 7.0336 -0.6503 C 0 0 0 0 0 0 -1.6036 5.0106 -1.0247 N 0 0 0 0 0 0 -1.9103 3.7451 -1.6685 C 0 0 0 0 0 0 -0.6831 2.9062 -1.8322 C 0 0 0 0 0 0 0.5529 3.3202 -1.4067 N 0 0 0 0 0 0 1.2894 2.2745 -1.7603 C 0 0 0 0 0 0 0.5649 1.3207 -2.3433 N 0 0 0 0 0 0 0.9026 0.4367 -2.6955 H 0 0 0 0 0 0 -0.7292 1.7065 -2.4039 N 0 0 0 0 0 0 3.0213 2.1041 -1.5155 S 0 0 0 0 0 0 3.3511 3.7211 -0.7291 C 0 0 0 0 0 0 4.8107 3.9721 -0.3494 C 0 0 0 0 0 0 5.1248 5.0728 0.0960 O 0 0 0 0 0 0 5.6651 2.9513 -0.5400 N 0 0 0 0 0 0 7.0626 2.8629 -0.2954 C 0 0 0 0 0 0 7.7919 3.7965 0.4788 C 0 0 0 0 0 0 9.1755 3.6274 0.6836 C 0 0 0 0 0 0 9.8588 2.5213 0.1253 C 0 0 0 0 0 0 9.1248 1.5878 -0.6394 C 0 0 0 0 0 0 7.7416 1.7557 -0.8449 C 0 0 0 0 0 0 11.3234 2.3145 0.3228 C 0 0 0 0 0 0 11.9446 1.3596 -0.1474 O 0 0 0 0 0 0 11.8968 3.2771 1.0673 O 0 0 0 0 0 0 13.2861 3.2101 1.3354 C 0 0 0 0 0 0 -5.8759 9.4056 -0.3430 H 0 0 0 0 0 0 -5.4238 9.1978 1.3541 H 0 0 0 0 0 0 -4.4924 10.2811 0.3118 H 0 0 0 0 0 0 -2.3277 9.1130 0.7404 H 0 0 0 0 0 0 -0.8507 7.2319 0.1412 H 0 0 0 0 0 0 -4.2456 5.0920 -1.4709 H 0 0 0 0 0 0 -5.7133 6.9721 -0.8705 H 0 0 0 0 0 0 -0.6135 5.0786 -0.8116 H 0 0 0 0 0 0 -2.3508 3.9264 -2.6496 H 0 0 0 0 0 0 -2.6405 3.1949 -1.0740 H 0 0 0 0 0 0 3.0339 4.5169 -1.4040 H 0 0 0 0 0 0 2.7463 3.8102 0.1739 H 0 0 0 0 0 0 5.2327 2.1411 -0.9592 H 0 0 0 0 0 0 7.3141 4.6507 0.9339 H 0 0 0 0 0 0 9.7013 4.3607 1.2778 H 0 0 0 0 0 0 9.6245 0.7334 -1.0746 H 0 0 0 0 0 0 7.2095 1.0240 -1.4351 H 0 0 0 0 0 0 13.8619 3.2339 0.4093 H 0 0 0 0 0 0 13.5882 4.0602 1.9469 H 0 0 0 0 0 0 13.5338 2.2955 1.8759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00852502 > -26.4285 > 0.000125929 > 1 > ZINC00852502-178 $$$$ ZINC00856539 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -1.9693 10.5287 -8.0165 C 0 0 0 0 0 0 -2.2521 11.3540 -9.1212 C 0 0 0 0 0 0 -1.5198 12.5400 -9.3126 C 0 0 0 0 0 0 -0.5114 12.8870 -8.3961 C 0 0 0 0 0 0 -0.1992 12.0716 -7.2658 C 0 0 0 0 0 0 -0.9564 10.8850 -7.1021 C 0 0 0 0 0 0 0.8723 12.7316 -6.5619 C 0 0 0 0 0 0 1.1833 13.8835 -7.2351 C 0 0 0 0 0 0 0.3473 13.9705 -8.3383 N 0 0 0 0 0 0 0.3700 14.7324 -8.9998 H 0 0 0 0 0 0 1.5406 12.2862 -5.3344 C 0 0 0 0 0 0 1.2024 11.2023 -4.7356 N 0 0 0 0 0 0 1.8736 10.8713 -3.6084 N 0 0 0 0 0 0 1.5394 9.8336 -2.8303 C 0 0 0 0 0 0 0.5882 9.0850 -3.0669 O 0 0 0 0 0 0 2.3945 9.6681 -1.6138 C 0 0 2 0 0 0 3.4521 9.8784 -1.7588 H 0 0 0 0 0 0 2.0197 8.5487 -0.6555 C 0 0 0 0 0 0 1.8540 9.9899 -0.2183 C 0 0 2 0 0 0 2.5817 10.3361 0.5129 H 0 0 0 0 0 0 0.4906 10.5958 -0.0267 C 0 0 0 0 0 0 0.3720 11.6543 0.5867 O 0 0 0 0 0 0 -0.5555 9.9442 -0.5582 N 0 0 0 0 0 0 -1.8301 10.3927 -0.5229 N 0 0 0 0 0 0 -2.6474 9.8616 -1.3584 C 0 0 0 0 0 0 -4.0587 10.2554 -1.4248 C 0 0 0 0 0 0 -4.9631 9.7265 -2.3068 C 0 0 0 0 0 0 -6.1878 10.3356 -2.0774 N 0 0 0 0 0 0 -7.0240 10.1245 -2.6010 H 0 0 0 0 0 0 -6.0953 11.2629 -1.0543 C 0 0 0 0 0 0 -4.7364 11.2365 -0.6151 C 0 0 0 0 0 0 -4.3857 12.1159 0.4389 C 0 0 0 0 0 0 -5.3383 12.9740 1.0266 C 0 0 0 0 0 0 -6.6707 12.9745 0.5722 C 0 0 0 0 0 0 -7.0521 12.1148 -0.4743 C 0 0 0 0 0 0 -2.5305 9.6168 -7.8665 H 0 0 0 0 0 0 -3.0300 11.0763 -9.8189 H 0 0 0 0 0 0 -1.7344 13.1756 -10.1577 H 0 0 0 0 0 0 -0.7509 10.2429 -6.2575 H 0 0 0 0 0 0 1.9231 14.6423 -7.0197 H 0 0 0 0 0 0 2.3418 12.9112 -4.9371 H 0 0 0 0 0 0 2.6295 11.4833 -3.3426 H 0 0 0 0 0 0 1.1322 7.9523 -0.8590 H 0 0 0 0 0 0 2.8352 7.9845 -0.2088 H 0 0 0 0 0 0 -0.3783 9.1717 -1.1899 H 0 0 0 0 0 0 -2.3021 9.0960 -2.0560 H 0 0 0 0 0 0 -4.8318 8.9745 -3.0730 H 0 0 0 0 0 0 -3.3650 12.1273 0.7946 H 0 0 0 0 0 0 -5.0404 13.6346 1.8290 H 0 0 0 0 0 0 -7.3962 13.6349 1.0263 H 0 0 0 0 0 0 -8.0718 12.1133 -0.8267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC00856539 > 16_R_14_19_18_17 > 19_S_21_16_18_20 > 11.4699 > 9.84494e-05 > 1 > 16_R_14_19_18_17 > 19_S_21_16_18_20 > 16_R_14_19_18_17 > 19_S_21_16_18_20 > ZINC00856539-179 $$$$ ZINC00860651 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.8804 -0.1015 -2.0059 C 0 0 0 0 0 0 0.2959 0.6457 -2.1973 C 0 0 0 0 0 0 1.4904 0.2470 -1.5697 C 0 0 0 0 0 0 1.5120 -0.9012 -0.7494 C 0 0 0 0 0 0 0.3280 -1.6682 -0.5493 C 0 0 0 0 0 0 -0.8612 -1.2477 -1.1885 C 0 0 0 0 0 0 0.6817 -2.7565 0.3180 C 0 0 0 0 0 0 -0.0157 -3.8479 0.8859 C 0 0 0 0 0 0 0.6410 -4.7778 1.7145 C 0 0 0 0 0 0 2.0135 -4.6312 1.9861 C 0 0 0 0 0 0 2.7263 -3.5513 1.4337 C 0 0 0 0 0 0 2.0693 -2.6145 0.6090 C 0 0 0 0 0 0 2.5669 -1.4755 -0.0324 N 0 0 0 0 0 0 3.9294 -0.9710 0.0314 C 0 0 0 0 0 0 4.8076 -1.4916 -1.1232 C 0 0 1 0 0 0 4.2733 -1.3545 -2.0652 H 0 0 0 0 0 0 6.1608 -0.7710 -1.1961 C 0 0 0 0 0 0 6.7471 -1.0750 -2.4551 O 0 0 0 0 0 0 7.9696 -0.5192 -2.7595 C 0 0 0 0 0 0 8.7199 0.2972 -1.8775 C 0 0 0 0 0 0 9.9645 0.8229 -2.2775 C 0 0 0 0 0 0 10.4776 0.5553 -3.5634 C 0 0 0 0 0 0 9.7373 -0.2726 -4.4369 C 0 0 0 0 0 0 8.4944 -0.7986 -4.0362 C 0 0 0 0 0 0 11.7886 1.1174 -3.9441 C 0 0 0 0 0 0 12.0766 1.6983 -5.0595 N 0 0 0 0 0 0 11.0862 1.9468 -5.9643 N 0 0 0 0 0 0 11.2655 2.4773 -7.1950 C 0 0 0 0 0 0 10.0401 2.7435 -8.2637 S 0 0 0 0 0 0 12.5483 2.7643 -7.4645 N 0 0 0 0 0 0 5.0802 -2.8667 -0.9322 O 0 0 0 0 0 0 -1.7989 0.2025 -2.4866 H 0 0 0 0 0 0 0.2814 1.5245 -2.8255 H 0 0 0 0 0 0 2.3878 0.8263 -1.7231 H 0 0 0 0 0 0 -1.7665 -1.8188 -1.0464 H 0 0 0 0 0 0 -1.0677 -3.9689 0.6754 H 0 0 0 0 0 0 0.0920 -5.6069 2.1363 H 0 0 0 0 0 0 2.5216 -5.3484 2.6139 H 0 0 0 0 0 0 3.7828 -3.4498 1.6326 H 0 0 0 0 0 0 3.8818 0.1176 0.0079 H 0 0 0 0 0 0 4.3632 -1.2316 0.9970 H 0 0 0 0 0 0 6.0067 0.3074 -1.1292 H 0 0 0 0 0 0 6.8040 -1.0734 -0.3674 H 0 0 0 0 0 0 8.3656 0.5353 -0.8864 H 0 0 0 0 0 0 10.5207 1.4441 -1.5898 H 0 0 0 0 0 0 10.1221 -0.5204 -5.4166 H 0 0 0 0 0 0 7.9369 -1.4275 -4.7156 H 0 0 0 0 0 0 12.5836 1.0385 -3.2017 H 0 0 0 0 0 0 10.1441 1.7078 -5.6796 H 0 0 0 0 0 0 13.2333 2.5687 -6.7502 H 0 0 0 0 0 0 12.7831 3.1650 -8.3588 H 0 0 0 0 0 0 5.5721 -3.1657 -1.6840 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00860651 > 15_S_31_17_14_16 > -0.675359 > 9.58189e-05 > 1 > 15_S_31_17_14_16 > 15_S_31_17_14_16 > ZINC00860651-180 $$$$ ZINC00860652 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.9284 5.8459 3.6345 C 0 0 0 0 0 0 -7.7764 5.0675 3.8481 C 0 0 0 0 0 0 -7.1783 4.3889 2.7705 C 0 0 0 0 0 0 -7.7312 4.4874 1.4760 C 0 0 0 0 0 0 -8.8961 5.2747 1.2453 C 0 0 0 0 0 0 -9.4808 5.9468 2.3434 C 0 0 0 0 0 0 -9.1929 5.1736 -0.1558 C 0 0 0 0 0 0 -10.1902 5.7054 -1.0054 C 0 0 0 0 0 0 -10.2016 5.4145 -2.3829 C 0 0 0 0 0 0 -9.2097 4.5835 -2.9345 C 0 0 0 0 0 0 -8.2092 4.0411 -2.1076 C 0 0 0 0 0 0 -8.1975 4.3287 -0.7263 C 0 0 0 0 0 0 -7.3138 3.9089 0.2735 N 0 0 0 0 0 0 -6.1625 3.0371 0.1002 C 0 0 0 0 0 0 -4.8617 3.8343 -0.1135 C 0 0 1 0 0 0 -4.7073 4.4871 0.7475 H 0 0 0 0 0 0 -3.6390 2.9162 -0.2823 C 0 0 0 0 0 0 -2.4739 3.6271 0.1153 O 0 0 0 0 0 0 -1.2532 2.9986 0.0112 C 0 0 0 0 0 0 -1.0726 1.6685 -0.4414 C 0 0 0 0 0 0 0.2186 1.1085 -0.5128 C 0 0 0 0 0 0 1.3512 1.8606 -0.1351 C 0 0 0 0 0 0 1.1702 3.1871 0.3168 C 0 0 0 0 0 0 -0.1205 3.7456 0.3874 C 0 0 0 0 0 0 2.6851 1.2449 -0.2220 C 0 0 0 0 0 0 3.7572 1.8721 0.1104 N 0 0 0 0 0 0 4.9275 1.1876 -0.0152 N 0 0 0 0 0 0 6.1529 1.6770 0.2833 C 0 0 0 0 0 0 7.5478 0.8143 0.1239 S 0 0 0 0 0 0 6.1233 2.9437 0.7252 N 0 0 0 0 0 0 -5.0040 4.6305 -1.2764 O 0 0 0 0 0 0 -9.3895 6.3677 4.4606 H 0 0 0 0 0 0 -7.3520 4.9911 4.8387 H 0 0 0 0 0 0 -6.2943 3.7945 2.9446 H 0 0 0 0 0 0 -10.3643 6.5473 2.1855 H 0 0 0 0 0 0 -10.9525 6.3466 -0.5885 H 0 0 0 0 0 0 -10.9710 5.8317 -3.0163 H 0 0 0 0 0 0 -9.2154 4.3628 -3.9922 H 0 0 0 0 0 0 -7.4481 3.4090 -2.5410 H 0 0 0 0 0 0 -6.3466 2.3666 -0.7397 H 0 0 0 0 0 0 -6.0783 2.4012 0.9819 H 0 0 0 0 0 0 -3.5651 2.5575 -1.3106 H 0 0 0 0 0 0 -3.7431 2.0464 0.3684 H 0 0 0 0 0 0 -1.9079 1.0553 -0.7421 H 0 0 0 0 0 0 0.3309 0.0925 -0.8628 H 0 0 0 0 0 0 2.0179 3.7883 0.6116 H 0 0 0 0 0 0 -0.2459 4.7618 0.7321 H 0 0 0 0 0 0 2.7434 0.2168 -0.5844 H 0 0 0 0 0 0 4.8683 0.2375 -0.3579 H 0 0 0 0 0 0 5.2247 3.3970 0.7897 H 0 0 0 0 0 0 6.9889 3.3966 0.9720 H 0 0 0 0 0 0 -5.7687 5.1798 -1.1603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00860652 > 15_S_31_17_14_16 > -6.03113 > 9.63028e-05 > 1 > 15_S_31_17_14_16 > 15_S_31_17_14_16 > ZINC00860652-181 $$$$ ZINC00860653 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.6371 2.2460 -1.7276 C 0 0 0 0 0 0 -4.0874 3.5405 -1.7033 C 0 0 0 0 0 0 -2.7632 3.7325 -1.2685 C 0 0 0 0 0 0 -1.9853 2.6297 -0.8563 C 0 0 0 0 0 0 -2.5308 1.3136 -0.8733 C 0 0 0 0 0 0 -3.8632 1.1444 -1.3154 C 0 0 0 0 0 0 -1.5023 0.4334 -0.3949 C 0 0 0 0 0 0 -1.4052 -0.9595 -0.1718 C 0 0 0 0 0 0 -0.2216 -1.5339 0.3298 C 0 0 0 0 0 0 0.8883 -0.7193 0.6181 C 0 0 0 0 0 0 0.8151 0.6687 0.4013 C 0 0 0 0 0 0 -0.3689 1.2463 -0.1041 C 0 0 0 0 0 0 -0.6669 2.5821 -0.3934 N 0 0 0 0 0 0 0.2239 3.7209 -0.2352 C 0 0 0 0 0 0 0.0306 4.4214 1.1232 C 0 0 2 0 0 0 -1.0084 4.7460 1.2037 H 0 0 0 0 0 0 0.9584 5.6376 1.2869 C 0 0 0 0 0 0 0.3614 6.5503 2.1988 O 0 0 0 0 0 0 1.0486 7.6979 2.5246 C 0 0 0 0 0 0 2.3056 8.0607 1.9812 C 0 0 0 0 0 0 2.9334 9.2593 2.3747 C 0 0 0 0 0 0 2.3274 10.1111 3.3212 C 0 0 0 0 0 0 1.0656 9.7577 3.8503 C 0 0 0 0 0 0 0.4394 8.5596 3.4570 C 0 0 0 0 0 0 3.0121 11.3640 3.6972 C 0 0 0 0 0 0 3.1485 11.8371 4.8898 N 0 0 0 0 0 0 2.7440 11.0957 5.9613 N 0 0 0 0 0 0 2.7540 11.5123 7.2478 C 0 0 0 0 0 0 2.2322 10.5948 8.5129 S 0 0 0 0 0 0 3.2303 12.7581 7.3954 N 0 0 0 0 0 0 0.3047 3.4914 2.1556 O 0 0 0 0 0 0 -5.6538 2.0961 -2.0611 H 0 0 0 0 0 0 -4.6819 4.3859 -2.0183 H 0 0 0 0 0 0 -2.3507 4.7299 -1.2528 H 0 0 0 0 0 0 -4.2915 0.1533 -1.3344 H 0 0 0 0 0 0 -2.2550 -1.5897 -0.3879 H 0 0 0 0 0 0 -0.1674 -2.6001 0.4956 H 0 0 0 0 0 0 1.7955 -1.1586 1.0071 H 0 0 0 0 0 0 1.6701 1.2872 0.6317 H 0 0 0 0 0 0 1.2548 3.3860 -0.3533 H 0 0 0 0 0 0 0.0370 4.4181 -1.0525 H 0 0 0 0 0 0 1.9506 5.3238 1.6165 H 0 0 0 0 0 0 1.0699 6.1436 0.3266 H 0 0 0 0 0 0 2.8117 7.4365 1.2611 H 0 0 0 0 0 0 3.8935 9.5157 1.9497 H 0 0 0 0 0 0 0.5617 10.4070 4.5528 H 0 0 0 0 0 0 -0.5228 8.2967 3.8728 H 0 0 0 0 0 0 3.4520 11.9376 2.8806 H 0 0 0 0 0 0 2.4068 10.1611 5.7634 H 0 0 0 0 0 0 3.5292 13.2473 6.5653 H 0 0 0 0 0 0 3.2789 13.1573 8.3192 H 0 0 0 0 0 0 -0.2714 2.7470 2.0373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00860653 > 15_R_31_17_14_16 > -1.39771 > 7.26054e-05 > 1 > 15_R_31_17_14_16 > 15_R_31_17_14_16 > ZINC00860653-182 $$$$ ZINC00863804 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.6649 -9.8085 1.4406 C 0 0 0 0 0 0 -4.1980 -9.9644 0.1215 C 0 0 0 0 0 0 -3.6187 -8.8723 -0.5542 C 0 0 0 0 0 0 -3.4995 -7.6181 0.0833 C 0 0 0 0 0 0 -3.9783 -7.4676 1.4045 C 0 0 0 0 0 0 -4.5564 -8.5595 2.0815 C 0 0 0 0 0 0 -2.8839 -6.5006 -0.6346 C 0 0 0 0 0 0 -3.1412 -6.2364 -1.9239 N 0 0 0 0 0 0 -2.3838 -5.1243 -2.2663 N 0 0 0 0 0 0 -1.7072 -4.7901 -1.1663 C 0 0 0 0 0 0 -1.9937 -5.6139 -0.1472 N 0 0 0 0 0 0 -1.4389 -5.5755 1.1517 C 0 0 0 0 0 0 -0.6069 -6.6258 1.5958 C 0 0 0 0 0 0 -0.0631 -6.5928 2.8947 C 0 0 0 0 0 0 -0.3483 -5.5119 3.7515 C 0 0 0 0 0 0 -1.1775 -4.4627 3.3104 C 0 0 0 0 0 0 -1.7235 -4.4932 2.0129 C 0 0 0 0 0 0 -0.5592 -3.4569 -1.0454 S 0 0 0 0 0 0 -0.9939 -2.5548 -2.5754 C 0 0 0 0 0 0 -0.3463 -1.1742 -2.6790 C 0 0 0 0 0 0 -0.1881 -0.6474 -3.7776 O 0 0 0 0 0 0 0.0180 -0.6045 -1.5214 N 0 0 0 0 0 0 0.6501 0.5890 -1.3889 N 0 0 0 0 0 0 1.0986 0.9414 -0.2316 C 0 0 0 0 0 0 1.1174 0.0994 0.9818 C 0 0 0 0 0 0 0.6680 0.6437 2.2058 C 0 0 0 0 0 0 0.6608 -0.1421 3.3762 C 0 0 0 0 0 0 1.1127 -1.4718 3.3202 C 0 0 0 0 0 0 1.5801 -2.0190 2.1161 C 0 0 0 0 0 0 1.5935 -1.2342 0.9478 C 0 0 0 0 0 0 2.0091 -3.3166 2.1185 O 0 0 0 0 0 0 1.1165 -2.2760 4.4132 O 0 0 0 0 0 0 -5.1109 -10.6456 1.9586 H 0 0 0 0 0 0 -4.2862 -10.9205 -0.3744 H 0 0 0 0 0 0 -3.2649 -8.9946 -1.5685 H 0 0 0 0 0 0 -3.9095 -6.5128 1.9044 H 0 0 0 0 0 0 -4.9199 -8.4377 3.0918 H 0 0 0 0 0 0 -0.3875 -7.4612 0.9461 H 0 0 0 0 0 0 0.5718 -7.3983 3.2349 H 0 0 0 0 0 0 0.0693 -5.4856 4.7483 H 0 0 0 0 0 0 -1.3885 -3.6303 3.9674 H 0 0 0 0 0 0 -2.3586 -3.6833 1.6837 H 0 0 0 0 0 0 -2.0747 -2.4197 -2.6257 H 0 0 0 0 0 0 -0.7051 -3.1517 -3.4413 H 0 0 0 0 0 0 -0.1383 -1.1227 -0.6686 H 0 0 0 0 0 0 1.4936 1.9533 -0.1327 H 0 0 0 0 0 0 0.3132 1.6638 2.2516 H 0 0 0 0 0 0 0.3086 0.2701 4.3107 H 0 0 0 0 0 0 1.9689 -1.6478 0.0226 H 0 0 0 0 0 0 2.2307 -3.6467 1.2601 H 0 0 0 0 0 0 1.4752 -3.1030 4.1081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00863804 > 11.638 > 0.00015726 > 1 > ZINC00863804-183 $$$$ ZINC00863805 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.8713 -0.7831 3.8503 C 0 0 0 0 0 0 3.0937 -0.0251 2.9539 C 0 0 0 0 0 0 2.1236 -0.6586 2.1525 C 0 0 0 0 0 0 1.9274 -2.0555 2.2378 C 0 0 0 0 0 0 2.7066 -2.8068 3.1445 C 0 0 0 0 0 0 3.6761 -2.1741 3.9473 C 0 0 0 0 0 0 0.9335 -2.7361 1.4058 C 0 0 0 0 0 0 0.1233 -3.6928 1.8803 N 0 0 0 0 0 0 -0.6690 -4.1106 0.8199 N 0 0 0 0 0 0 -0.2827 -3.3897 -0.2350 C 0 0 0 0 0 0 0.6980 -2.5349 0.0943 N 0 0 0 0 0 0 1.3727 -1.6474 -0.7730 C 0 0 0 0 0 0 0.6892 -0.5464 -1.3337 C 0 0 0 0 0 0 1.3682 0.3436 -2.1882 C 0 0 0 0 0 0 2.7301 0.1376 -2.4827 C 0 0 0 0 0 0 3.4142 -0.9592 -1.9233 C 0 0 0 0 0 0 2.7375 -1.8516 -1.0695 C 0 0 0 0 0 0 -0.9411 -3.5392 -1.8666 S 0 0 0 0 0 0 -2.2294 -4.7953 -1.5446 C 0 0 0 0 0 0 -3.0548 -5.1951 -2.7679 C 0 0 0 0 0 0 -4.0309 -5.9292 -2.6266 O 0 0 0 0 0 0 -2.6589 -4.7170 -3.9576 N 0 0 0 0 0 0 -3.2766 -4.9780 -5.1341 N 0 0 0 0 0 0 -2.7819 -4.4387 -6.1903 C 0 0 0 0 0 0 -3.3684 -4.6505 -7.5223 C 0 0 0 0 0 0 -4.5120 -5.4651 -7.7104 C 0 0 0 0 0 0 -5.0564 -5.6531 -8.9974 C 0 0 0 0 0 0 -4.4568 -5.0247 -10.1050 C 0 0 0 0 0 0 -3.3239 -4.2169 -9.9223 C 0 0 0 0 0 0 -2.7760 -4.0254 -8.6416 C 0 0 0 0 0 0 -2.7849 -3.6339 -11.0244 O 0 0 0 0 0 0 -4.9477 -5.1766 -11.3707 O 0 0 0 0 0 0 4.6136 -0.2971 4.4673 H 0 0 0 0 0 0 3.2389 1.0433 2.8834 H 0 0 0 0 0 0 1.5273 -0.0648 1.4756 H 0 0 0 0 0 0 2.5565 -3.8745 3.2243 H 0 0 0 0 0 0 4.2673 -2.7566 4.6393 H 0 0 0 0 0 0 -0.3556 -0.3816 -1.1113 H 0 0 0 0 0 0 0.8441 1.1853 -2.6180 H 0 0 0 0 0 0 3.2508 0.8217 -3.1381 H 0 0 0 0 0 0 4.4596 -1.1158 -2.1481 H 0 0 0 0 0 0 3.2703 -2.6889 -0.6410 H 0 0 0 0 0 0 -1.7636 -5.6956 -1.1427 H 0 0 0 0 0 0 -2.9122 -4.4211 -0.7810 H 0 0 0 0 0 0 -1.8495 -4.1130 -3.9865 H 0 0 0 0 0 0 -1.8996 -3.7999 -6.1192 H 0 0 0 0 0 0 -4.9792 -5.9518 -6.8650 H 0 0 0 0 0 0 -5.9285 -6.2784 -9.1172 H 0 0 0 0 0 0 -1.9035 -3.3988 -8.5292 H 0 0 0 0 0 0 -3.3294 -3.9160 -11.7514 H 0 0 0 0 0 0 -5.7095 -5.7352 -11.4083 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00863805 > 8.78583 > 9.51198e-05 > 1 > ZINC00863805-184 $$$$ ZINC00863828 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.7750 -7.4167 5.8925 C 0 0 0 0 0 0 -1.3990 -7.5577 5.6290 C 0 0 0 0 0 0 -0.7569 -6.6733 4.7407 C 0 0 0 0 0 0 -1.4899 -5.6469 4.1081 C 0 0 0 0 0 0 -2.8668 -5.5024 4.3836 C 0 0 0 0 0 0 -3.5081 -6.3873 5.2718 C 0 0 0 0 0 0 -0.7970 -4.6994 3.1440 C 0 0 0 0 0 0 -1.4998 -4.6175 1.8535 N 0 0 0 0 0 0 -1.4936 -5.7224 0.9982 C 0 0 0 0 0 0 -0.9454 -6.9983 1.1091 C 0 0 0 0 0 0 -1.1400 -7.8771 0.0214 C 0 0 0 0 0 0 -1.8529 -7.4740 -1.1288 C 0 0 0 0 0 0 -2.4040 -6.1766 -1.2353 C 0 0 0 0 0 0 -2.2106 -5.3234 -0.1501 C 0 0 0 0 0 0 -2.1789 -3.5845 1.2880 C 0 0 0 0 0 0 -2.4238 -1.9911 2.0241 S 0 0 0 0 0 0 -3.5113 -1.0057 0.9491 C 0 0 0 0 0 0 -3.0221 -1.0011 -0.4923 C 0 0 0 0 0 0 -3.5007 -1.8169 -1.2844 O 0 0 0 0 0 0 -1.9678 -0.2247 -0.7686 N 0 0 0 0 0 0 -1.3495 -0.1729 -1.9771 N 0 0 0 0 0 0 -0.0680 -0.0251 -2.0268 C 0 0 0 0 0 0 0.8533 -0.2055 -0.8884 C 0 0 0 0 0 0 1.8804 0.7342 -0.6469 C 0 0 0 0 0 0 2.7650 0.5621 0.4397 C 0 0 0 0 0 0 2.6268 -0.5584 1.2827 C 0 0 0 0 0 0 1.6189 -1.5017 1.0333 C 0 0 0 0 0 0 0.7410 -1.3380 -0.0493 C 0 0 0 0 0 0 1.5269 -2.5676 1.8707 O 0 0 0 0 0 0 3.4515 -0.7701 2.3497 O 0 0 0 0 0 0 -3.2658 -8.0914 6.5797 H 0 0 0 0 0 0 -0.8355 -8.3402 6.1174 H 0 0 0 0 0 0 0.3022 -6.7844 4.5572 H 0 0 0 0 0 0 -3.4352 -4.7091 3.9210 H 0 0 0 0 0 0 -4.5614 -6.2730 5.4851 H 0 0 0 0 0 0 0.2333 -5.0054 2.9548 H 0 0 0 0 0 0 -0.7503 -3.7040 3.5876 H 0 0 0 0 0 0 -0.4082 -7.3116 1.9938 H 0 0 0 0 0 0 -0.7348 -8.8816 0.0751 H 0 0 0 0 0 0 -1.9802 -8.1780 -1.9438 H 0 0 0 0 0 0 -2.9496 -5.8738 -2.1196 H 0 0 0 0 0 0 -3.5725 0.0151 1.3277 H 0 0 0 0 0 0 -4.5203 -1.4181 0.9871 H 0 0 0 0 0 0 -1.5208 0.2995 -0.0277 H 0 0 0 0 0 0 0.3788 0.2285 -2.9893 H 0 0 0 0 0 0 1.9911 1.5971 -1.2893 H 0 0 0 0 0 0 3.5407 1.2937 0.6147 H 0 0 0 0 0 0 -0.0133 -2.0861 -0.2369 H 0 0 0 0 0 0 2.2310 -2.4383 2.5006 H 0 0 0 0 0 0 4.1170 -0.1051 2.4576 H 0 0 0 0 0 0 -2.6116 -4.0075 0.0699 N 0 3 0 0 0 0 -3.1031 -3.3871 -0.5795 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 51 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00863828 > -8.23027 > 9.77892e-05 > 1 > ZINC00863828-185 $$$$ ZINC00863829 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.7533 8.0424 1.6624 C 0 0 0 0 0 0 -4.9796 6.7674 2.2149 C 0 0 0 0 0 0 -3.9405 5.8171 2.2467 C 0 0 0 0 0 0 -2.6693 6.1371 1.7252 C 0 0 0 0 0 0 -2.4443 7.4225 1.1819 C 0 0 0 0 0 0 -3.4854 8.3704 1.1468 C 0 0 0 0 0 0 -1.5579 5.0987 1.7496 C 0 0 0 0 0 0 -0.8570 5.0333 0.4581 N 0 0 0 0 0 0 -1.5215 4.5078 -0.6530 C 0 0 0 0 0 0 -2.7888 3.9524 -0.8157 C 0 0 0 0 0 0 -3.1457 3.5423 -2.1187 C 0 0 0 0 0 0 -2.2553 3.6920 -3.2044 C 0 0 0 0 0 0 -0.9721 4.2595 -3.0309 C 0 0 0 0 0 0 -0.6315 4.6554 -1.7383 C 0 0 0 0 0 0 0.3796 5.4739 0.1055 C 0 0 0 0 0 0 1.5462 6.2318 1.2038 S 0 0 0 0 0 0 2.6338 7.3208 0.2337 C 0 0 0 0 0 0 1.8507 8.0666 -0.8367 C 0 0 0 0 0 0 1.8201 7.5989 -1.9772 O 0 0 0 0 0 0 1.1228 9.1158 -0.4318 N 0 0 0 0 0 0 0.1795 9.7113 -1.1969 N 0 0 0 0 0 0 -0.5817 10.5715 -0.6185 C 0 0 0 0 0 0 -1.6579 11.2733 -1.3321 C 0 0 0 0 0 0 -1.7962 11.1966 -2.7397 C 0 0 0 0 0 0 -2.8419 11.8790 -3.3958 C 0 0 0 0 0 0 -3.7596 12.6362 -2.6431 C 0 0 0 0 0 0 -3.6269 12.7093 -1.2479 C 0 0 0 0 0 0 -2.5819 12.0394 -0.5889 C 0 0 0 0 0 0 -4.5398 13.4454 -0.5636 O 0 0 0 0 0 0 -4.7904 13.3123 -3.2306 O 0 0 0 0 0 0 -5.5509 8.7721 1.6414 H 0 0 0 0 0 0 -5.9513 6.5220 2.6201 H 0 0 0 0 0 0 -4.1272 4.8454 2.6814 H 0 0 0 0 0 0 -1.4759 7.6899 0.7870 H 0 0 0 0 0 0 -3.3162 9.3522 0.7284 H 0 0 0 0 0 0 -1.9448 4.1061 1.9859 H 0 0 0 0 0 0 -0.8424 5.3552 2.5320 H 0 0 0 0 0 0 -3.4814 3.8595 0.0102 H 0 0 0 0 0 0 -4.1274 3.1133 -2.2876 H 0 0 0 0 0 0 -2.5694 3.3707 -4.1914 H 0 0 0 0 0 0 -0.3006 4.3814 -3.8705 H 0 0 0 0 0 0 3.1400 8.0234 0.8964 H 0 0 0 0 0 0 3.4091 6.7194 -0.2422 H 0 0 0 0 0 0 1.1838 9.4369 0.5250 H 0 0 0 0 0 0 -0.4527 10.7954 0.4423 H 0 0 0 0 0 0 -1.0955 10.6196 -3.3268 H 0 0 0 0 0 0 -2.9286 11.8141 -4.4703 H 0 0 0 0 0 0 -2.5040 12.1180 0.4859 H 0 0 0 0 0 0 -5.1285 13.8103 -1.2159 H 0 0 0 0 0 0 -4.7852 13.2752 -4.1755 H 0 0 0 0 0 0 0.5199 5.2543 -1.2291 N 0 3 0 0 0 0 1.2970 5.6375 -1.7611 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 51 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00863829 > -9.24006 > 0.000117577 > 1 > ZINC00863829-186 $$$$ ZINC00864037 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.1626 9.8022 1.6254 C 0 0 0 0 0 0 -5.4942 9.1042 1.3051 C 0 0 0 0 0 0 -5.8637 9.2125 -0.1018 N 0 0 0 0 0 0 -6.8077 9.9878 -0.6859 C 0 0 0 0 0 0 -6.9034 9.7826 -2.0034 N 0 0 0 0 0 0 -5.9700 8.8223 -2.3088 N 0 0 0 0 0 0 -5.3870 8.5123 -1.1517 C 0 0 0 0 0 0 -4.1249 7.2905 -0.9708 S 0 0 0 0 0 0 -3.8346 6.9079 -2.7352 C 0 0 0 0 0 0 -2.7307 5.8832 -2.9970 C 0 0 0 0 0 0 -2.3849 5.6422 -4.1517 O 0 0 0 0 0 0 -2.1825 5.2800 -1.9314 N 0 0 0 0 0 0 -1.1998 4.3523 -2.0064 N 0 0 0 0 0 0 -0.7604 3.8572 -0.9048 C 0 0 0 0 0 0 0.3098 2.8381 -0.8497 C 0 0 0 0 0 0 0.6958 2.3778 0.4300 C 0 0 0 0 0 0 1.7062 1.4088 0.5776 C 0 0 0 0 0 0 2.3480 0.8837 -0.5565 C 0 0 0 0 0 0 1.9765 1.3305 -1.8389 C 0 0 0 0 0 0 0.9655 2.3007 -1.9949 C 0 0 0 0 0 0 0.6577 2.6867 -3.2703 O 0 0 0 0 0 0 3.3252 -0.0544 -0.4001 O 0 0 0 0 0 0 -7.6762 10.9372 0.0054 C 0 0 0 0 0 0 -9.0747 10.8420 -0.1463 C 0 0 0 0 0 0 -9.9295 11.7440 0.5179 C 0 0 0 0 0 0 -9.3928 12.7622 1.3446 C 0 0 0 0 0 0 -7.9941 12.8566 1.4841 C 0 0 0 0 0 0 -7.1394 11.9562 0.8192 C 0 0 0 0 0 0 -10.1504 13.6844 2.0318 O 0 0 0 0 0 0 -11.5617 13.6383 1.8803 C 0 0 0 0 0 0 -3.3333 9.3536 1.0781 H 0 0 0 0 0 0 -4.1881 10.8617 1.3732 H 0 0 0 0 0 0 -3.9321 9.7231 2.6883 H 0 0 0 0 0 0 -6.2944 9.5167 1.9198 H 0 0 0 0 0 0 -5.4335 8.0465 1.5643 H 0 0 0 0 0 0 -3.5759 7.8263 -3.2636 H 0 0 0 0 0 0 -4.7565 6.5326 -3.1805 H 0 0 0 0 0 0 -2.5140 5.5334 -1.0110 H 0 0 0 0 0 0 -1.1838 4.1914 0.0440 H 0 0 0 0 0 0 0.2184 2.7651 1.3181 H 0 0 0 0 0 0 1.9904 1.0667 1.5625 H 0 0 0 0 0 0 2.4612 0.9358 -2.7196 H 0 0 0 0 0 0 -0.0341 3.3430 -3.2880 H 0 0 0 0 0 0 3.7011 -0.3516 -1.2151 H 0 0 0 0 0 0 -9.4926 10.0724 -0.7800 H 0 0 0 0 0 0 -10.9933 11.6341 0.3736 H 0 0 0 0 0 0 -7.5750 13.6352 2.1050 H 0 0 0 0 0 0 -6.0711 12.0587 0.9283 H 0 0 0 0 0 0 -11.8565 13.7908 0.8412 H 0 0 0 0 0 0 -11.9704 12.6923 2.2378 H 0 0 0 0 0 0 -12.0130 14.4357 2.4707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00864037 > 20.0511 > 0.000115888 > 1 > ZINC00864037-187 $$$$ ZINC00864077 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.4975 -1.7381 0.8154 C 0 0 0 0 0 0 -1.0007 -1.4151 0.9516 C 0 0 0 0 0 0 -0.3319 -1.2854 -0.3383 N 0 0 0 0 0 0 0.0887 -0.1703 -0.9807 C 0 0 0 0 0 0 0.7146 -0.4403 -2.1307 N 0 0 0 0 0 0 0.7048 -1.8080 -2.2584 N 0 0 0 0 0 0 0.0826 -2.2623 -1.1713 C 0 0 0 0 0 0 -0.1734 -3.9723 -0.8130 S 0 0 0 0 0 0 0.4971 -4.6982 -2.3518 C 0 0 0 0 0 0 0.4172 -6.2229 -2.4336 C 0 0 0 0 0 0 0.7944 -6.7948 -3.4545 O 0 0 0 0 0 0 -0.0691 -6.8711 -1.3640 N 0 0 0 0 0 0 -0.2037 -8.2159 -1.2777 N 0 0 0 0 0 0 -0.6895 -8.6904 -0.1869 C 0 0 0 0 0 0 -0.8811 -10.1340 0.0188 C 0 0 0 0 0 0 -0.5381 -11.0794 -0.9790 C 0 0 0 0 0 0 -0.7310 -12.4586 -0.7586 C 0 0 0 0 0 0 -1.2697 -12.8990 0.4650 C 0 0 0 0 0 0 -1.6106 -11.9652 1.4556 C 0 0 0 0 0 0 -1.4207 -10.5885 1.2422 C 0 0 0 0 0 0 -2.1266 -12.4435 2.6175 O 0 0 0 0 0 0 -1.4750 -14.2242 0.7249 O 0 0 0 0 0 0 -0.0693 1.1997 -0.4994 C 0 0 0 0 0 0 1.0613 2.0345 -0.3865 C 0 0 0 0 0 0 0.9304 3.3567 0.0824 C 0 0 0 0 0 0 -0.3421 3.8658 0.4429 C 0 0 0 0 0 0 -1.4684 3.0286 0.3189 C 0 0 0 0 0 0 -1.3380 1.7074 -0.1511 C 0 0 0 0 0 0 -0.5638 5.1418 0.9113 O 0 0 0 0 0 0 0.5473 6.0204 1.0134 C 0 0 0 0 0 0 -2.9684 -1.8021 1.7968 H 0 0 0 0 0 0 -3.0277 -0.9757 0.2458 H 0 0 0 0 0 0 -2.6571 -2.6934 0.3149 H 0 0 0 0 0 0 -0.4998 -2.1986 1.5215 H 0 0 0 0 0 0 -0.8628 -0.4964 1.5220 H 0 0 0 0 0 0 -0.0397 -4.2859 -3.2069 H 0 0 0 0 0 0 1.5427 -4.4087 -2.4616 H 0 0 0 0 0 0 -0.3604 -6.3268 -0.5645 H 0 0 0 0 0 0 -0.9756 -8.0191 0.6249 H 0 0 0 0 0 0 -0.1236 -10.7500 -1.9222 H 0 0 0 0 0 0 -0.4624 -13.1612 -1.5333 H 0 0 0 0 0 0 -1.6917 -9.8915 2.0216 H 0 0 0 0 0 0 -2.1528 -13.3884 2.5126 H 0 0 0 0 0 0 -1.2201 -14.7864 0.0087 H 0 0 0 0 0 0 2.0348 1.6564 -0.6652 H 0 0 0 0 0 0 1.8223 3.9601 0.1533 H 0 0 0 0 0 0 -2.4440 3.4104 0.5828 H 0 0 0 0 0 0 -2.2171 1.0905 -0.2530 H 0 0 0 0 0 0 1.2914 5.6422 1.7156 H 0 0 0 0 0 0 1.0162 6.1849 0.0423 H 0 0 0 0 0 0 0.2079 6.9880 1.3829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00864077 > -3.06777 > 0.000145285 > 1 > ZINC00864077-188 $$$$ ZINC00864923 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.0409 3.7526 -1.4271 C 0 0 0 0 0 0 1.9579 2.2490 -1.2639 C 0 0 0 0 0 0 0.7036 1.6093 -1.2308 C 0 0 0 0 0 0 0.6268 0.2118 -1.0760 C 0 0 0 0 0 0 1.8003 -0.5673 -0.9504 C 0 0 0 0 0 0 3.0576 0.0854 -0.9828 C 0 0 0 0 0 0 3.1336 1.4835 -1.1377 C 0 0 0 0 0 0 1.6737 -2.0461 -0.7884 C 0 0 0 0 0 0 0.5847 -2.6242 -0.7646 O 0 0 0 0 0 0 2.9704 -2.8521 -0.6500 C 0 0 0 0 0 0 2.6848 -4.2337 -0.4914 O 0 0 0 0 0 0 3.6964 -5.0979 -0.3813 C 0 0 0 0 0 0 4.8807 -4.7589 -0.4135 O 0 0 0 0 0 0 3.2440 -6.5096 -0.2175 C 0 0 0 0 0 0 1.8727 -6.8566 -0.1806 C 0 0 0 0 0 0 1.4750 -8.1988 -0.0229 C 0 0 0 0 0 0 2.4431 -9.2230 0.1077 C 0 0 0 0 0 0 3.8100 -8.8783 0.0597 C 0 0 0 0 0 0 4.2066 -7.5361 -0.0972 C 0 0 0 0 0 0 2.1279 -10.6020 0.2525 N 0 0 0 0 0 0 0.9709 -11.1934 0.6086 C 0 0 0 0 0 0 -0.0552 -10.5747 0.8809 O 0 0 0 0 0 0 1.0937 -12.6502 0.6470 C 0 0 0 0 0 0 2.1798 -13.2217 1.2235 C 0 0 0 0 0 0 2.3249 -14.6664 1.3470 C 0 0 0 0 0 0 3.3120 -15.2123 1.8259 O 0 0 0 0 0 0 1.2964 -15.3980 0.8878 N 0 0 0 0 0 0 1.3857 -16.3969 0.9801 H 0 0 0 0 0 0 0.1302 -14.8849 0.2704 C 0 0 0 0 0 0 -0.0170 -13.4866 0.1156 C 0 0 0 0 0 0 -1.1723 -13.0000 -0.5464 C 0 0 0 0 0 0 -2.1595 -13.8892 -1.0142 C 0 0 0 0 0 0 -2.0048 -15.2763 -0.8366 C 0 0 0 0 0 0 -0.8567 -15.7765 -0.1962 C 0 0 0 0 0 0 2.0203 4.2384 -0.4514 H 0 0 0 0 0 0 2.9618 4.0401 -1.9354 H 0 0 0 0 0 0 1.2025 4.1271 -2.0151 H 0 0 0 0 0 0 -0.2060 2.1856 -1.3233 H 0 0 0 0 0 0 -0.3453 -0.2622 -1.0534 H 0 0 0 0 0 0 3.9836 -0.4622 -0.8906 H 0 0 0 0 0 0 4.1001 1.9670 -1.1588 H 0 0 0 0 0 0 3.5826 -2.7000 -1.5398 H 0 0 0 0 0 0 3.5288 -2.4899 0.2141 H 0 0 0 0 0 0 1.1061 -6.0998 -0.2743 H 0 0 0 0 0 0 0.4171 -8.4140 -0.0128 H 0 0 0 0 0 0 4.5721 -9.6388 0.1492 H 0 0 0 0 0 0 5.2604 -7.2957 -0.1249 H 0 0 0 0 0 0 2.8887 -11.2417 0.0942 H 0 0 0 0 0 0 2.9636 -12.6162 1.6550 H 0 0 0 0 0 0 -1.3278 -11.9433 -0.7055 H 0 0 0 0 0 0 -3.0385 -13.5024 -1.5099 H 0 0 0 0 0 0 -2.7645 -15.9555 -1.1960 H 0 0 0 0 0 0 -0.7405 -16.8433 -0.0720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC00864923 > 6.26816 > 0.000100397 > 1 > ZINC00864923-189 $$$$ ZINC00870173 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.7445 5.1482 5.5768 C 0 0 0 0 0 0 3.7273 6.2441 5.5059 C 0 0 0 0 0 0 2.8155 6.5718 4.5280 C 0 0 0 0 0 0 2.0736 7.7213 4.9700 C 0 0 0 0 0 0 1.0277 8.5202 4.4447 C 0 0 0 0 0 0 0.5123 9.6162 5.1674 C 0 0 0 0 0 0 1.0320 9.9398 6.4353 C 0 0 0 0 0 0 2.0706 9.1650 6.9837 C 0 0 0 0 0 0 2.5785 8.0739 6.2567 C 0 0 0 0 0 0 3.5736 7.1569 6.5397 N 0 0 0 0 0 0 4.1270 7.1359 7.3825 H 0 0 0 0 0 0 2.5950 5.8986 3.2404 C 0 0 0 0 0 0 3.2714 4.8687 2.8772 N 0 0 0 0 0 0 2.9743 4.3346 1.6720 N 0 0 0 0 0 0 3.5418 3.2276 1.1746 C 0 0 0 0 0 0 4.4206 2.5888 1.7496 O 0 0 0 0 0 0 3.0260 2.7472 -0.1813 C 0 0 0 0 0 0 1.8929 1.8397 -0.0201 N 0 0 0 0 0 0 2.0313 0.4658 0.1502 C 0 0 0 0 0 0 3.1405 -0.3977 0.2284 C 0 0 0 0 0 0 2.9262 -1.7809 0.3933 C 0 0 0 0 0 0 1.6124 -2.2873 0.4781 C 0 0 0 0 0 0 0.5068 -1.4131 0.4067 C 0 0 0 0 0 0 0.7046 -0.0259 0.2468 C 0 0 0 0 0 0 -0.2081 1.0002 0.1649 N 0 0 0 0 0 0 0.5476 2.0996 0.0291 C 0 0 0 0 0 0 -0.1073 3.4348 -0.0483 C 0 0 0 0 0 0 -1.5021 3.7650 -0.0543 C 0 0 0 0 0 0 -1.6704 5.0596 -0.1117 N 0 0 0 0 0 0 -0.3715 5.5842 -0.1506 O 0 0 0 0 0 0 0.5796 4.5531 -0.1118 N 0 0 0 0 0 0 -2.6023 2.9006 -0.0020 N 0 0 0 0 0 0 5.4550 5.2264 4.7530 H 0 0 0 0 0 0 5.3085 5.1780 6.5088 H 0 0 0 0 0 0 4.2654 4.1709 5.5067 H 0 0 0 0 0 0 0.6160 8.2877 3.4748 H 0 0 0 0 0 0 -0.2863 10.2121 4.7470 H 0 0 0 0 0 0 0.6333 10.7811 6.9854 H 0 0 0 0 0 0 2.4717 9.4091 7.9555 H 0 0 0 0 0 0 1.8216 6.3063 2.5873 H 0 0 0 0 0 0 2.2471 4.8003 1.1456 H 0 0 0 0 0 0 3.8323 2.2136 -0.6854 H 0 0 0 0 0 0 2.7777 3.5760 -0.8414 H 0 0 0 0 0 0 4.1448 -0.0018 0.1828 H 0 0 0 0 0 0 3.7707 -2.4543 0.4615 H 0 0 0 0 0 0 1.4531 -3.3495 0.6064 H 0 0 0 0 0 0 -0.4988 -1.7970 0.4797 H 0 0 0 0 0 0 -2.4433 1.9064 0.1182 H 0 0 0 0 0 0 -3.5444 3.2488 0.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00870173 > 37.2808 > 0.000128677 > 1 > ZINC00870173-190 $$$$ ZINC00870173 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 4.2742 4.8744 5.8003 C 0 0 0 0 0 0 3.5238 6.1576 5.6268 C 0 0 0 0 0 0 2.8407 6.6709 4.5473 C 0 0 0 0 0 0 2.3070 7.9533 4.9197 C 0 0 0 0 0 0 1.5353 8.9573 4.2834 C 0 0 0 0 0 0 1.1705 10.1380 4.9629 C 0 0 0 0 0 0 1.5697 10.3430 6.2973 C 0 0 0 0 0 0 2.3363 9.3643 6.9559 C 0 0 0 0 0 0 2.6959 8.1903 6.2716 C 0 0 0 0 0 0 3.4274 7.0825 6.6567 N 0 0 0 0 0 0 3.8505 6.9515 7.5635 H 0 0 0 0 0 0 2.6580 6.0612 3.2229 C 0 0 0 0 0 0 3.0947 4.8865 2.9385 N 0 0 0 0 0 0 2.8670 4.4268 1.6879 N 0 0 0 0 0 0 3.2178 3.2032 1.2708 C 0 0 0 0 0 0 3.7912 2.3701 1.9704 O 0 0 0 0 0 0 2.7935 2.8060 -0.1421 C 0 0 0 0 0 0 1.7314 1.7812 -0.0788 N 0 0 0 0 0 0 2.1079 0.4351 -0.0020 C 0 0 0 0 0 0 3.3497 -0.1967 0.0078 C 0 0 0 0 0 0 3.3549 -1.6051 0.0963 C 0 0 0 0 0 0 2.1515 -2.3393 0.1646 C 0 0 0 0 0 0 0.8945 -1.6924 0.1613 C 0 0 0 0 0 0 0.9061 -0.3000 0.0860 C 0 0 0 0 0 0 0.3704 1.9006 0.0275 C 0 0 0 0 0 0 -0.4629 3.1149 0.0840 C 0 0 0 0 0 0 -1.8797 3.1957 0.2021 C 0 0 0 0 0 0 -2.2667 4.4401 0.2307 N 0 0 0 0 0 0 -1.0761 5.1802 0.1335 O 0 0 0 0 0 0 0.0365 4.3255 0.0441 N 0 0 0 0 0 0 -2.7875 2.1276 0.2841 N 0 0 0 0 0 0 5.0785 4.7950 5.0681 H 0 0 0 0 0 0 4.7186 4.7969 6.7926 H 0 0 0 0 0 0 3.6138 4.0179 5.6617 H 0 0 0 0 0 0 1.2201 8.8221 3.2608 H 0 0 0 0 0 0 0.5827 10.8933 4.4590 H 0 0 0 0 0 0 1.2887 11.2510 6.8137 H 0 0 0 0 0 0 2.6451 9.5194 7.9787 H 0 0 0 0 0 0 2.1254 6.6470 2.4721 H 0 0 0 0 0 0 2.3743 5.0553 1.0702 H 0 0 0 0 0 0 3.6516 2.4202 -0.6924 H 0 0 0 0 0 0 2.4362 3.6637 -0.7113 H 0 0 0 0 0 0 4.2775 0.3602 -0.0109 H 0 0 0 0 0 0 4.3049 -2.1278 0.1221 H 0 0 0 0 0 0 2.1995 -3.4205 0.2340 H 0 0 0 0 0 0 -0.0197 -2.2662 0.2294 H 0 0 0 0 0 0 -3.3344 2.2472 1.1305 H 0 0 0 0 0 0 -3.5015 2.2703 -0.4227 H 0 0 0 0 0 0 -0.1288 0.6345 0.0945 N 0 3 0 0 0 0 -1.1303 0.4785 0.1724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 49 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00870173 > 55.6504 > 0.000148033 > 1 > ZINC00870173-191 $$$$ ZINC00876452 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.6038 3.1600 -0.5408 C 0 0 0 0 0 0 1.2184 2.5529 -0.4555 C 0 0 0 0 0 0 1.0526 1.1538 -0.5466 C 0 0 0 0 0 0 -0.2344 0.5848 -0.4713 C 0 0 0 0 0 0 -1.3569 1.4182 -0.3050 C 0 0 0 0 0 0 -2.7221 0.9017 -0.2270 C 0 0 0 0 0 0 -3.7981 1.7086 -0.0776 C 0 0 0 0 0 0 -3.6101 3.1707 0.0420 C 0 0 0 0 0 0 -4.5184 3.9722 0.2350 O 0 0 0 0 0 0 -2.3444 3.6196 -0.0517 N 0 0 0 0 0 0 -2.2220 4.6163 0.0195 H 0 0 0 0 0 0 -1.1942 2.8123 -0.2172 C 0 0 0 0 0 0 0.0908 3.3855 -0.2921 C 0 0 0 0 0 0 -5.2161 1.1158 -0.0455 C 0 0 1 0 0 0 -5.1393 0.0289 -0.0764 H 0 0 0 0 0 0 -5.9209 1.4167 1.2686 C 0 0 0 0 0 0 -7.1377 1.9997 1.3100 C 0 0 0 0 0 0 -7.8151 2.3565 0.1713 O 0 0 0 0 0 0 -7.2722 2.1423 -1.0757 C 0 0 0 0 0 0 -6.0639 1.5479 -1.2525 C 0 0 0 0 0 0 -5.5239 1.3710 -2.6049 C 0 0 0 0 0 0 -5.5769 2.2094 -3.5031 O 0 0 0 0 0 0 -4.9277 0.1746 -2.7400 N 0 0 0 0 0 0 -4.1778 -0.3616 -3.8174 C 0 0 0 0 0 0 -4.2453 0.1194 -5.1465 C 0 0 0 0 0 0 -3.4694 -0.4807 -6.1547 C 0 0 0 0 0 0 -2.6296 -1.5649 -5.8440 C 0 0 0 0 0 0 -2.5672 -2.0540 -4.5255 C 0 0 0 0 0 0 -3.3438 -1.4578 -3.5006 C 0 0 0 0 0 0 -3.3405 -1.8825 -2.1855 O 0 0 0 0 0 0 -2.4595 -2.9361 -1.8237 C 0 0 0 0 0 0 -8.2176 2.6344 -2.1601 C 0 0 0 0 0 0 -7.8524 2.3066 2.4512 N 0 0 0 0 0 0 -5.2289 1.0393 2.4607 C 0 0 0 0 0 0 -4.6559 0.7096 3.4120 N 0 0 0 0 0 0 2.8441 3.4052 -1.5756 H 0 0 0 0 0 0 2.6666 4.0729 0.0523 H 0 0 0 0 0 0 3.3580 2.4662 -0.1681 H 0 0 0 0 0 0 1.9118 0.5112 -0.6760 H 0 0 0 0 0 0 -0.3554 -0.4859 -0.5439 H 0 0 0 0 0 0 -2.8443 -0.1667 -0.3142 H 0 0 0 0 0 0 0.2153 4.4566 -0.2262 H 0 0 0 0 0 0 -4.9085 -0.3996 -1.9129 H 0 0 0 0 0 0 -4.8884 0.9434 -5.4171 H 0 0 0 0 0 0 -3.5223 -0.1071 -7.1672 H 0 0 0 0 0 0 -2.0347 -2.0248 -6.6200 H 0 0 0 0 0 0 -1.9154 -2.8908 -4.3287 H 0 0 0 0 0 0 -2.5517 -3.1310 -0.7553 H 0 0 0 0 0 0 -2.7052 -3.8598 -2.3494 H 0 0 0 0 0 0 -1.4196 -2.6717 -2.0210 H 0 0 0 0 0 0 -9.1808 2.9178 -1.7357 H 0 0 0 0 0 0 -7.7985 3.5098 -2.6573 H 0 0 0 0 0 0 -8.3931 1.8608 -2.9078 H 0 0 0 0 0 0 -7.4197 2.3168 3.3650 H 0 0 0 0 0 0 -8.6767 2.8858 2.3681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 M END > ZINC00876452 > 14_R_20_7_16_15 > 31.4377 > 7.80308e-05 > 1 > 14_R_20_7_16_15 > 14_R_20_7_16_15 > ZINC00876452-192 $$$$ ZINC00876452 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.5485 1.1878 -0.1803 C 0 0 0 0 0 0 1.0714 0.9156 0.0168 C 0 0 0 0 0 0 0.6356 -0.3596 0.4262 C 0 0 0 0 0 0 -0.7375 -0.6091 0.6090 C 0 0 0 0 0 0 -1.6756 0.4183 0.3788 C 0 0 0 0 0 0 -3.0507 0.1790 0.5511 C 0 0 0 0 0 0 -3.9667 1.2199 0.2953 C 0 0 0 0 0 0 -3.4462 2.4681 -0.1212 C 0 0 0 0 0 0 -4.2832 3.4977 -0.4209 O 0 0 0 0 0 0 -2.1345 2.6992 -0.2755 N 0 0 0 0 0 0 -5.1793 3.3451 -0.1672 H 0 0 0 0 0 0 -1.2552 1.7064 -0.0376 C 0 0 0 0 0 0 0.1244 1.9344 -0.2127 C 0 0 0 0 0 0 -5.4702 0.9448 0.4173 C 0 0 1 0 0 0 -5.6086 -0.0755 0.7800 H 0 0 0 0 0 0 -6.1586 1.8405 1.4370 C 0 0 0 0 0 0 -7.1230 2.7179 1.0791 C 0 0 0 0 0 0 -7.5503 2.8401 -0.2211 O 0 0 0 0 0 0 -7.1507 1.9315 -1.1749 C 0 0 0 0 0 0 -6.1769 1.0226 -0.9318 C 0 0 0 0 0 0 -5.8445 0.0159 -1.9294 C 0 0 0 0 0 0 -6.3026 -1.1250 -1.9375 O 0 0 0 0 0 0 -4.9519 0.4907 -2.8111 N 0 0 0 0 0 0 -4.2433 -0.2011 -3.8226 C 0 0 0 0 0 0 -4.7367 -1.3519 -4.4798 C 0 0 0 0 0 0 -3.9671 -1.9747 -5.4796 C 0 0 0 0 0 0 -2.7099 -1.4485 -5.8294 C 0 0 0 0 0 0 -2.2215 -0.2960 -5.1843 C 0 0 0 0 0 0 -2.9882 0.3397 -4.1769 C 0 0 0 0 0 0 -2.5880 1.4744 -3.5007 O 0 0 0 0 0 0 -1.2644 1.9465 -3.7020 C 0 0 0 0 0 0 -7.9353 2.0938 -2.4658 C 0 0 0 0 0 0 -7.7872 3.5843 1.9243 N 0 0 0 0 0 0 -5.7671 1.6729 2.8030 C 0 0 0 0 0 0 -5.4838 1.5463 3.9185 N 0 0 0 0 0 0 2.8470 0.9298 -1.1966 H 0 0 0 0 0 0 2.7786 2.2402 -0.0109 H 0 0 0 0 0 0 3.1483 0.5987 0.5141 H 0 0 0 0 0 0 1.3522 -1.1508 0.6030 H 0 0 0 0 0 0 -1.0643 -1.5893 0.9233 H 0 0 0 0 0 0 -3.3955 -0.7981 0.8559 H 0 0 0 0 0 0 0.4399 2.9170 -0.5270 H 0 0 0 0 0 0 -4.5835 1.4119 -2.6200 H 0 0 0 0 0 0 -5.7024 -1.7669 -4.2313 H 0 0 0 0 0 0 -4.3442 -2.8563 -5.9776 H 0 0 0 0 0 0 -2.1200 -1.9278 -6.5973 H 0 0 0 0 0 0 -1.2565 0.0836 -5.4822 H 0 0 0 0 0 0 -1.0896 2.8088 -3.0586 H 0 0 0 0 0 0 -0.5267 1.1862 -3.4411 H 0 0 0 0 0 0 -1.1069 2.2687 -4.7319 H 0 0 0 0 0 0 -8.6780 2.8865 -2.3711 H 0 0 0 0 0 0 -7.2716 2.3507 -3.2920 H 0 0 0 0 0 0 -8.4596 1.1706 -2.7156 H 0 0 0 0 0 0 -7.6413 3.6086 2.9264 H 0 0 0 0 0 0 -8.5313 4.1787 1.5828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 41 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 M END > ZINC00876452 > 14_R_20_7_16_15 > 14.0414 > 6.21252e-05 > 1 > 14_R_20_7_16_15 > 14_R_20_7_16_15 > ZINC00876452-193 $$$$ ZINC00876454 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.8108 6.4429 -6.4474 C 0 0 0 0 0 0 1.6718 5.7570 -5.1038 C 0 0 0 0 0 0 1.3989 6.5179 -3.9463 C 0 0 0 0 0 0 1.2652 5.8839 -2.6949 C 0 0 0 0 0 0 1.4046 4.4860 -2.6028 C 0 0 0 0 0 0 1.2712 3.7583 -1.3421 C 0 0 0 0 0 0 1.3958 2.4132 -1.2615 C 0 0 0 0 0 0 1.7067 1.6292 -2.4764 C 0 0 0 0 0 0 1.8922 0.4166 -2.4896 O 0 0 0 0 0 0 1.8058 2.3231 -3.6258 N 0 0 0 0 0 0 2.0069 1.7844 -4.4520 H 0 0 0 0 0 0 1.6733 3.7259 -3.7551 C 0 0 0 0 0 0 1.8077 4.3557 -5.0083 C 0 0 0 0 0 0 1.2024 1.6935 0.0831 C 0 0 2 0 0 0 1.0523 2.4431 0.8602 H 0 0 0 0 0 0 2.4576 0.9449 0.5050 C 0 0 0 0 0 0 2.4339 -0.3658 0.8273 C 0 0 0 0 0 0 1.2780 -1.1043 0.7955 O 0 0 0 0 0 0 0.0814 -0.5364 0.4194 C 0 0 0 0 0 0 -0.0308 0.7762 0.0895 C 0 0 0 0 0 0 -1.3274 1.3192 -0.3302 C 0 0 0 0 0 0 -2.1208 0.7551 -1.0816 O 0 0 0 0 0 0 -1.5363 2.5406 0.1889 N 0 0 0 0 0 0 -2.5807 3.4711 -0.0435 C 0 0 0 0 0 0 -3.8432 3.1269 -0.5820 C 0 0 0 0 0 0 -4.8240 4.1174 -0.7707 C 0 0 0 0 0 0 -4.5531 5.4514 -0.4179 C 0 0 0 0 0 0 -3.3026 5.7969 0.1282 C 0 0 0 0 0 0 -2.3058 4.8082 0.3230 C 0 0 0 0 0 0 -1.0576 5.0672 0.8564 O 0 0 0 0 0 0 -0.7281 6.4131 1.1682 C 0 0 0 0 0 0 -1.0344 -1.5684 0.4607 C 0 0 0 0 0 0 3.5182 -1.1243 1.2230 N 0 0 0 0 0 0 3.6656 1.7072 0.5518 C 0 0 0 0 0 0 4.6284 2.3497 0.5980 N 0 0 0 0 0 0 0.8447 6.4834 -6.9510 H 0 0 0 0 0 0 2.1796 7.4623 -6.3294 H 0 0 0 0 0 0 2.5106 5.9061 -7.0887 H 0 0 0 0 0 0 1.2896 7.5909 -4.0136 H 0 0 0 0 0 0 1.0542 6.4708 -1.8132 H 0 0 0 0 0 0 1.0459 4.3428 -0.4638 H 0 0 0 0 0 0 2.0125 3.7713 -5.8936 H 0 0 0 0 0 0 -0.7855 2.9117 0.7482 H 0 0 0 0 0 0 -4.0836 2.1098 -0.8526 H 0 0 0 0 0 0 -5.7851 3.8495 -1.1855 H 0 0 0 0 0 0 -5.3080 6.2107 -0.5633 H 0 0 0 0 0 0 -3.1355 6.8297 0.3913 H 0 0 0 0 0 0 0.2933 6.4549 1.5463 H 0 0 0 0 0 0 -0.7778 7.0507 0.2844 H 0 0 0 0 0 0 -1.3827 6.8148 1.9429 H 0 0 0 0 0 0 -1.3762 -1.7953 -0.5497 H 0 0 0 0 0 0 -0.6877 -2.4969 0.9147 H 0 0 0 0 0 0 -1.8828 -1.2055 1.0412 H 0 0 0 0 0 0 3.4141 -2.1279 1.2827 H 0 0 0 0 0 0 4.4687 -0.8054 1.0913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 M END > ZINC00876454 > 14_S_20_7_16_15 > 31.4377 > 9.45817e-05 > 1 > 14_S_20_7_16_15 > 14_S_20_7_16_15 > ZINC00876454-194 $$$$ ZINC00876454 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.5792 6.7181 -6.1224 C 0 0 0 0 0 0 1.5527 5.9536 -4.8148 C 0 0 0 0 0 0 1.5998 6.6455 -3.5889 C 0 0 0 0 0 0 1.5731 5.9309 -2.3769 C 0 0 0 0 0 0 1.4959 4.5230 -2.3921 C 0 0 0 0 0 0 1.4622 3.8002 -1.1862 C 0 0 0 0 0 0 1.3722 2.3942 -1.2331 C 0 0 0 0 0 0 1.3469 1.7795 -2.5036 C 0 0 0 0 0 0 1.2961 0.4293 -2.5995 O 0 0 0 0 0 0 1.3804 2.4612 -3.6567 N 0 0 0 0 0 0 1.1877 0.1920 -3.5068 H 0 0 0 0 0 0 1.4485 3.8092 -3.6170 C 0 0 0 0 0 0 1.4766 4.5457 -4.8181 C 0 0 0 0 0 0 1.3036 1.5748 0.0639 C 0 0 2 0 0 0 1.2723 2.2990 0.8781 H 0 0 0 0 0 0 2.5656 0.7757 0.3592 C 0 0 0 0 0 0 2.5153 -0.4453 0.9334 C 0 0 0 0 0 0 1.3268 -1.0573 1.2394 O 0 0 0 0 0 0 0.1273 -0.5094 0.8448 C 0 0 0 0 0 0 0.0390 0.7213 0.2746 C 0 0 0 0 0 0 -1.2689 1.2183 -0.1710 C 0 0 0 0 0 0 -2.1199 0.5417 -0.7478 O 0 0 0 0 0 0 -1.4300 2.5201 0.1230 N 0 0 0 0 0 0 -2.4883 3.4160 -0.1788 C 0 0 0 0 0 0 -3.7604 3.0159 -0.6540 C 0 0 0 0 0 0 -4.7494 3.9786 -0.9249 C 0 0 0 0 0 0 -4.4781 5.3425 -0.7190 C 0 0 0 0 0 0 -3.2185 5.7456 -0.2375 C 0 0 0 0 0 0 -2.2132 4.7855 0.0400 C 0 0 0 0 0 0 -0.9574 5.1049 0.5215 O 0 0 0 0 0 0 -0.6403 6.4775 0.7023 C 0 0 0 0 0 0 -1.0164 -1.4644 1.1517 C 0 0 0 0 0 0 3.6012 -1.2281 1.2775 N 0 0 0 0 0 0 3.8167 1.3908 0.0412 C 0 0 0 0 0 0 4.8431 1.8848 -0.1742 N 0 0 0 0 0 0 0.5636 6.9530 -6.4419 H 0 0 0 0 0 0 2.1311 7.6526 -6.0174 H 0 0 0 0 0 0 2.0595 6.1327 -6.9070 H 0 0 0 0 0 0 1.6584 7.7257 -3.5746 H 0 0 0 0 0 0 1.6138 6.4667 -1.4409 H 0 0 0 0 0 0 1.4963 4.3226 -0.2425 H 0 0 0 0 0 0 1.4386 4.0033 -5.7497 H 0 0 0 0 0 0 -0.6336 2.9718 0.5416 H 0 0 0 0 0 0 -4.0054 1.9777 -0.8173 H 0 0 0 0 0 0 -5.7169 3.6665 -1.2910 H 0 0 0 0 0 0 -5.2386 6.0808 -0.9285 H 0 0 0 0 0 0 -3.0516 6.8009 -0.0888 H 0 0 0 0 0 0 0.3852 6.5658 1.0607 H 0 0 0 0 0 0 -0.7088 7.0292 -0.2365 H 0 0 0 0 0 0 -1.2897 6.9428 1.4450 H 0 0 0 0 0 0 -1.4259 -1.8738 0.2276 H 0 0 0 0 0 0 -0.6727 -2.2975 1.7651 H 0 0 0 0 0 0 -1.8167 -0.9576 1.6912 H 0 0 0 0 0 0 3.4596 -2.1754 1.6007 H 0 0 0 0 0 0 4.5478 -1.0030 1.0000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 41 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 3 0 0 0 M END > ZINC00876454 > 14_S_20_7_16_15 > 14.5125 > 0.000124478 > 1 > 14_S_20_7_16_15 > 14_S_20_7_16_15 > ZINC00876454-195 $$$$ ZINC00877027 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.1380 7.3621 -1.3245 C 0 0 0 0 0 0 -6.4128 6.9389 -0.9365 S 0 0 0 0 0 0 -5.5431 8.0644 -1.2944 O 0 0 0 0 0 0 -6.1391 5.5920 -1.4558 O 0 0 0 0 0 0 -6.4214 6.8136 0.8078 N 0 0 0 0 0 0 -6.7528 5.4823 1.3333 C 0 0 0 0 0 0 -5.5706 4.5337 1.5695 C 0 0 0 0 0 0 -5.4522 4.0071 2.6732 O 0 0 0 0 0 0 -4.7416 4.3336 0.5329 N 0 0 0 0 0 0 -3.5590 3.5530 0.4364 C 0 0 0 0 0 0 -2.8774 3.0023 1.5479 C 0 0 0 0 0 0 -1.7006 2.2513 1.3582 C 0 0 0 0 0 0 -1.1876 2.0319 0.0628 C 0 0 0 0 0 0 -1.8547 2.6029 -1.0445 C 0 0 0 0 0 0 -3.0310 3.3549 -0.8565 C 0 0 0 0 0 0 0.0739 1.2392 -0.1149 C 0 0 0 0 0 0 0.9597 1.2201 0.7307 O 0 0 0 0 0 0 0.1466 0.4965 -1.2116 N 0 0 0 0 0 0 -6.1362 7.8312 1.6714 C 0 0 0 0 0 0 -6.4102 9.1764 1.3210 C 0 0 0 0 0 0 -6.1425 10.2347 2.2101 C 0 0 0 0 0 0 -5.6013 9.9750 3.4804 C 0 0 0 0 0 0 -5.3175 8.6457 3.8481 C 0 0 0 0 0 0 -5.5861 7.5891 2.9576 C 0 0 0 0 0 0 -5.3411 11.0214 4.3274 O 0 0 0 0 0 0 -5.8984 10.9799 5.5793 C 0 0 0 0 0 0 -7.2992 10.9480 5.7500 C 0 0 0 0 0 0 -7.8536 10.9101 7.0446 C 0 0 0 0 0 0 -7.0096 10.9091 8.1725 C 0 0 0 0 0 0 -5.6115 10.9487 8.0050 C 0 0 0 0 0 0 -5.0579 10.9867 6.7100 C 0 0 0 0 0 0 -8.4020 8.3001 -0.8439 H 0 0 0 0 0 0 -8.2249 7.4686 -2.4041 H 0 0 0 0 0 0 -8.7913 6.5643 -0.9807 H 0 0 0 0 0 0 -7.4444 4.9829 0.6546 H 0 0 0 0 0 0 -7.3111 5.5843 2.2650 H 0 0 0 0 0 0 -5.0396 4.7914 -0.3242 H 0 0 0 0 0 0 -3.2276 3.1484 2.5583 H 0 0 0 0 0 0 -1.1854 1.8410 2.2156 H 0 0 0 0 0 0 -1.4627 2.4841 -2.0436 H 0 0 0 0 0 0 -3.5243 3.7854 -1.7167 H 0 0 0 0 0 0 0.9676 -0.0712 -1.3403 H 0 0 0 0 0 0 -0.6274 0.4775 -1.8527 H 0 0 0 0 0 0 -6.8254 9.4308 0.3595 H 0 0 0 0 0 0 -6.3510 11.2527 1.9161 H 0 0 0 0 0 0 -4.8907 8.4330 4.8174 H 0 0 0 0 0 0 -5.3425 6.5939 3.2947 H 0 0 0 0 0 0 -7.9471 10.9510 4.8859 H 0 0 0 0 0 0 -8.9260 10.8830 7.1718 H 0 0 0 0 0 0 -7.4343 10.8804 9.1658 H 0 0 0 0 0 0 -4.9628 10.9512 8.8689 H 0 0 0 0 0 0 -3.9860 11.0189 6.5802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00877027 > -84.9271 > 8.57147e-05 > 1 > ZINC00877027-196 $$$$ ZINC00879077 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -16.1665 12.5304 0.4392 C 0 0 0 0 0 0 -15.2295 11.9198 1.4826 C 0 0 0 0 0 0 -14.2328 11.1706 0.8030 O 0 0 0 0 0 0 -13.2716 10.5264 1.5509 C 0 0 0 0 0 0 -13.2068 10.5588 2.9657 C 0 0 0 0 0 0 -12.1874 9.8695 3.6481 C 0 0 0 0 0 0 -11.2239 9.1420 2.9251 C 0 0 0 0 0 0 -11.2657 9.0927 1.4991 C 0 0 0 0 0 0 -12.3004 9.7941 0.8397 C 0 0 0 0 0 0 -10.1546 8.2766 1.0799 C 0 0 0 0 0 0 -9.4884 7.8679 2.2666 C 0 0 0 0 0 0 -10.1384 8.3926 3.3743 N 0 0 0 0 0 0 -9.8605 8.2472 4.3330 H 0 0 0 0 0 0 -8.3777 7.0777 2.2881 N 0 0 0 0 0 0 -8.0180 6.7552 1.0414 C 0 0 0 0 0 0 -8.5976 7.0974 -0.1217 N 0 0 0 0 0 0 -9.6920 7.8796 -0.1139 N 0 0 0 0 0 0 -6.5856 5.7087 0.9472 S 0 0 0 0 0 0 -6.0509 5.9848 -0.7763 C 0 0 0 0 0 0 -4.7080 5.3523 -1.1342 C 0 0 0 0 0 0 -4.1637 5.6741 -2.1872 O 0 0 0 0 0 0 -4.2012 4.4737 -0.2511 N 0 0 0 0 0 0 -2.9917 3.7291 -0.2939 C 0 0 0 0 0 0 -2.5500 3.1474 0.9121 C 0 0 0 0 0 0 -1.3691 2.3822 0.9515 C 0 0 0 0 0 0 -0.6124 2.1725 -0.2257 C 0 0 0 0 0 0 -1.0551 2.7541 -1.4318 C 0 0 0 0 0 0 -2.2359 3.5195 -1.4711 C 0 0 0 0 0 0 0.5989 1.4284 -0.2691 N 0 0 0 0 0 0 1.0982 0.5548 0.6223 C 0 0 0 0 0 0 0.5505 0.2258 1.6707 O 0 0 0 0 0 0 2.4400 -0.0663 0.2592 C 0 0 0 0 0 0 -16.9522 13.1176 0.9145 H 0 0 0 0 0 0 -15.6200 13.1864 -0.2387 H 0 0 0 0 0 0 -16.6428 11.7533 -0.1589 H 0 0 0 0 0 0 -15.7990 11.2755 2.1543 H 0 0 0 0 0 0 -14.7720 12.7143 2.0742 H 0 0 0 0 0 0 -13.9288 11.1064 3.5516 H 0 0 0 0 0 0 -12.1506 9.9032 4.7272 H 0 0 0 0 0 0 -12.3457 9.7664 -0.2393 H 0 0 0 0 0 0 -5.9803 7.0579 -0.9581 H 0 0 0 0 0 0 -6.8068 5.5939 -1.4581 H 0 0 0 0 0 0 -4.7536 4.3809 0.5895 H 0 0 0 0 0 0 -3.1082 3.2878 1.8262 H 0 0 0 0 0 0 -1.0620 1.9720 1.9015 H 0 0 0 0 0 0 -0.4988 2.6143 -2.3468 H 0 0 0 0 0 0 -2.5442 3.9301 -2.4206 H 0 0 0 0 0 0 1.1446 1.5428 -1.1074 H 0 0 0 0 0 0 3.1979 0.7059 0.1281 H 0 0 0 0 0 0 2.7735 -0.7370 1.0518 H 0 0 0 0 0 0 2.3585 -0.6439 -0.6613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00879077 > -13.3786 > 8.27342e-05 > 1 > ZINC00879077-197 $$$$ ZINC00882562 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.8037 -0.8571 4.3176 C 0 0 0 0 0 0 3.9217 -0.1081 3.3404 C 0 0 0 0 0 0 3.3097 -0.7927 2.2712 C 0 0 0 0 0 0 2.4862 -0.0977 1.3654 C 0 0 0 0 0 0 2.2684 1.2878 1.5175 C 0 0 0 0 0 0 2.8742 1.9682 2.5962 C 0 0 0 0 0 0 3.6991 1.2743 3.5021 C 0 0 0 0 0 0 1.4862 1.9539 0.6452 N 0 0 0 0 0 0 0.2554 2.5750 1.1367 C 0 0 0 0 0 0 -1.0299 1.8458 0.7369 C 0 0 0 0 0 0 -1.6824 1.2688 1.6042 O 0 0 0 0 0 0 -1.3651 1.9059 -0.5627 N 0 0 0 0 0 0 -2.4527 1.3088 -1.2526 C 0 0 0 0 0 0 -3.6244 0.8315 -0.6183 C 0 0 0 0 0 0 -4.6665 0.2672 -1.3804 C 0 0 0 0 0 0 -4.5640 0.1863 -2.7881 C 0 0 0 0 0 0 -3.3913 0.6549 -3.4164 C 0 0 0 0 0 0 -2.3481 1.2181 -2.6559 C 0 0 0 0 0 0 -5.6598 -0.4222 -3.6135 C 0 0 0 0 0 0 -5.4395 -0.9962 -4.6730 O 0 0 0 0 0 0 -6.8965 -0.2368 -3.1707 N 0 0 0 0 0 0 1.8088 2.0507 -1.0602 S 0 0 0 0 0 0 1.5809 0.6999 -1.5906 O 0 0 0 0 0 0 1.0150 3.1885 -1.5522 O 0 0 0 0 0 0 3.5531 2.4525 -1.1322 C 0 0 0 0 0 0 3.9581 3.8003 -1.0884 C 0 0 0 0 0 0 5.3309 4.1169 -1.1242 C 0 0 0 0 0 0 6.2924 3.0860 -1.1991 C 0 0 0 0 0 0 5.8783 1.7372 -1.2427 C 0 0 0 0 0 0 4.5062 1.4189 -1.2088 C 0 0 0 0 0 0 7.7680 3.4264 -1.2391 C 0 0 0 0 0 0 5.2971 -1.6990 3.8309 H 0 0 0 0 0 0 5.5766 -0.2049 4.7252 H 0 0 0 0 0 0 4.2061 -1.2409 5.1448 H 0 0 0 0 0 0 3.4623 -1.8546 2.1424 H 0 0 0 0 0 0 2.0144 -0.6385 0.5570 H 0 0 0 0 0 0 2.7184 3.0287 2.7285 H 0 0 0 0 0 0 4.1585 1.8083 4.3212 H 0 0 0 0 0 0 0.1994 3.6071 0.7908 H 0 0 0 0 0 0 0.2667 2.6385 2.2256 H 0 0 0 0 0 0 -0.6813 2.3756 -1.1459 H 0 0 0 0 0 0 -3.7462 0.8854 0.4529 H 0 0 0 0 0 0 -5.5374 -0.1129 -0.8681 H 0 0 0 0 0 0 -3.2917 0.5799 -4.4903 H 0 0 0 0 0 0 -1.4594 1.5693 -3.1613 H 0 0 0 0 0 0 -7.0498 0.2952 -2.3315 H 0 0 0 0 0 0 -7.6535 -0.6076 -3.7203 H 0 0 0 0 0 0 3.2136 4.5807 -1.0286 H 0 0 0 0 0 0 5.6410 5.1518 -1.0940 H 0 0 0 0 0 0 6.6083 0.9424 -1.3012 H 0 0 0 0 0 0 4.1776 0.3898 -1.2355 H 0 0 0 0 0 0 8.1019 3.5326 -2.2715 H 0 0 0 0 0 0 7.9681 4.3616 -0.7154 H 0 0 0 0 0 0 8.3613 2.6436 -0.7652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00882562 > -45.7117 > 8.55818e-05 > 1 > ZINC00882562-198 $$$$ ZINC00884795 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.1120 -1.1386 -0.3365 C 0 0 0 0 0 0 -3.9174 -0.2424 -0.0530 C 0 0 0 0 0 0 -3.0228 -0.6132 0.9735 C 0 0 0 0 0 0 -1.8930 0.1771 1.2579 C 0 0 0 0 0 0 -1.6257 1.3541 0.5263 C 0 0 0 0 0 0 -2.5157 1.7171 -0.5068 C 0 0 0 0 0 0 -3.6544 0.9380 -0.7966 C 0 0 0 0 0 0 -4.7491 1.5322 -2.1033 S 0 0 0 0 0 0 -4.1575 2.7268 -2.7227 O 0 0 0 0 0 0 -5.1857 0.3943 -2.9226 O 0 0 0 0 0 0 -6.1272 2.0634 -1.2311 N 0 0 2 0 0 0 -6.0253 3.2535 -0.3879 C 0 0 0 0 0 0 -0.4302 2.1684 0.8235 C 0 0 0 0 0 0 -0.4631 3.5433 1.1778 C 0 0 0 0 0 0 -1.6683 4.2758 1.3247 C 0 0 0 0 0 0 -1.6330 5.6392 1.6772 C 0 0 0 0 0 0 -0.3995 6.2805 1.8957 C 0 0 0 0 0 0 0.8048 5.5614 1.7640 C 0 0 0 0 0 0 0.7796 4.1894 1.4032 C 0 0 0 0 0 0 1.9569 3.4103 1.2613 C 0 0 0 0 0 0 1.9063 2.0976 0.9395 N 0 0 0 0 0 0 0.7367 1.4889 0.7272 N 0 0 0 0 0 0 3.1735 3.9671 1.4326 N 0 0 0 0 0 0 4.4455 3.5367 1.3322 C 0 0 0 0 0 0 4.8483 2.2906 1.8585 C 0 0 0 0 0 0 6.1892 1.8720 1.7543 C 0 0 0 0 0 0 7.1474 2.6953 1.1200 C 0 0 0 0 0 0 6.7475 3.9528 0.6209 C 0 0 0 0 0 0 5.4058 4.3702 0.7231 C 0 0 0 0 0 0 8.5809 2.2689 1.0055 C 0 0 0 0 0 0 9.5052 3.0726 1.0255 O 0 0 0 0 0 0 8.7885 0.9742 0.8055 N 0 0 0 0 0 0 -4.9890 -1.6389 -1.2980 H 0 0 0 0 0 0 -5.2184 -1.9120 0.4245 H 0 0 0 0 0 0 -6.0413 -0.5719 -0.3592 H 0 0 0 0 0 0 -3.1899 -1.5146 1.5462 H 0 0 0 0 0 0 -1.2100 -0.1269 2.0394 H 0 0 0 0 0 0 -2.3194 2.6061 -1.0888 H 0 0 0 0 0 0 -6.6244 1.2792 -0.8157 H 0 0 0 0 0 0 -5.6567 4.0971 -0.9740 H 0 0 0 0 0 0 -7.0044 3.5150 0.0136 H 0 0 0 0 0 0 -5.3391 3.0777 0.4407 H 0 0 0 0 0 0 -2.6242 3.7990 1.1765 H 0 0 0 0 0 0 -2.5535 6.1963 1.7864 H 0 0 0 0 0 0 -0.3799 7.3258 2.1730 H 0 0 0 0 0 0 1.7349 6.0700 1.9586 H 0 0 0 0 0 0 3.1023 4.9682 1.4325 H 0 0 0 0 0 0 4.1300 1.6481 2.3472 H 0 0 0 0 0 0 6.4724 0.9198 2.1769 H 0 0 0 0 0 0 7.4764 4.5984 0.1513 H 0 0 0 0 0 0 5.1262 5.3328 0.3215 H 0 0 0 0 0 0 8.0017 0.3530 0.7208 H 0 0 0 0 0 0 9.7374 0.6600 0.6895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00884795 > 3.46744 > 8.84398e-05 > 1 > 11_S_8_12_39 > 11_S_8_12_39 > ZINC00884795-199 $$$$ ZINC00890290 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.2317 -2.0684 -0.2560 C 0 0 0 0 0 0 -4.8653 -2.2612 -0.6044 C 0 0 0 0 0 0 -4.2130 -1.0974 -0.3003 C 0 0 0 0 0 0 -5.0978 -0.1916 0.2176 O 0 0 0 0 0 0 -6.3173 -0.7976 0.2372 C 0 0 0 0 0 0 -2.7909 -0.7286 -0.4496 C 0 0 0 0 0 0 -1.9855 -1.5332 -0.9159 O 0 0 0 0 0 0 -2.4948 0.5134 -0.0435 N 0 0 0 0 0 0 -1.2654 1.2183 -0.0293 C 0 0 0 0 0 0 -0.0237 0.6875 -0.4518 C 0 0 0 0 0 0 1.1383 1.4805 -0.3936 C 0 0 0 0 0 0 1.0745 2.8065 0.0822 C 0 0 0 0 0 0 -0.1623 3.3353 0.5066 C 0 0 0 0 0 0 -1.3260 2.5430 0.4508 C 0 0 0 0 0 0 -2.5265 3.0538 0.8616 O 0 0 0 0 0 0 2.3338 3.6569 0.1335 C 0 0 0 0 0 0 2.9656 3.8864 -1.2311 C 0 0 0 0 0 0 4.3575 3.7307 -1.3988 C 0 0 0 0 0 0 4.9530 3.9471 -2.6564 C 0 0 0 0 0 0 4.1561 4.3225 -3.7635 C 0 0 0 0 0 0 2.7645 4.4748 -3.5956 C 0 0 0 0 0 0 2.1718 4.2636 -2.3355 C 0 0 0 0 0 0 1.9927 4.8280 -4.6679 O 0 0 0 0 0 0 4.6466 4.5608 -5.0714 N 0 0 0 0 0 0 5.8945 4.5416 -5.5587 C 0 0 0 0 0 0 6.9076 4.2959 -4.9049 O 0 0 0 0 0 0 5.9930 4.8509 -6.9993 C 0 0 0 0 0 0 7.0857 4.9207 -7.8201 C 0 0 0 0 0 0 6.6040 5.2572 -9.1164 C 0 0 0 0 0 0 5.2481 5.3695 -8.9950 C 0 0 0 0 0 0 4.8588 5.1258 -7.7130 O 0 0 0 0 0 0 -7.0472 -2.7706 -0.3539 H 0 0 0 0 0 0 -4.4003 -3.1403 -1.0275 H 0 0 0 0 0 0 -7.1270 -0.1965 0.6262 H 0 0 0 0 0 0 -3.2748 1.0507 0.3103 H 0 0 0 0 0 0 0.0657 -0.3214 -0.8243 H 0 0 0 0 0 0 2.0811 1.0673 -0.7244 H 0 0 0 0 0 0 -0.2124 4.3501 0.8722 H 0 0 0 0 0 0 -2.4637 3.9349 1.1966 H 0 0 0 0 0 0 2.1170 4.6278 0.5803 H 0 0 0 0 0 0 3.0486 3.1672 0.7963 H 0 0 0 0 0 0 4.9814 3.4436 -0.5645 H 0 0 0 0 0 0 6.0205 3.8160 -2.7450 H 0 0 0 0 0 0 1.1057 4.3810 -2.2089 H 0 0 0 0 0 0 1.0687 4.8348 -4.4702 H 0 0 0 0 0 0 3.9235 4.7931 -5.7388 H 0 0 0 0 0 0 8.1062 4.7469 -7.5098 H 0 0 0 0 0 0 7.1768 5.3986 -10.0216 H 0 0 0 0 0 0 4.4495 5.6039 -9.6847 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC00890290 > -12.2148 > 7.13482e-05 > 1 > ZINC00890290-200 $$$$ ZINC00891798 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -14.1632 1.9080 -4.5945 C 0 0 0 0 0 0 -13.0630 2.5301 -3.8726 N 0 0 0 0 0 0 -13.1631 3.6953 -3.2242 C 0 0 0 0 0 0 -14.2092 4.3367 -3.1550 O 0 0 0 0 0 0 -11.9230 4.1432 -2.5061 C 0 0 0 0 0 0 -12.0334 4.8574 -1.2938 C 0 0 0 0 0 0 -10.8807 5.2902 -0.6092 C 0 0 0 0 0 0 -9.5993 5.0195 -1.1309 C 0 0 0 0 0 0 -9.4856 4.3307 -2.3574 C 0 0 0 0 0 0 -10.6376 3.8962 -3.0414 C 0 0 0 0 0 0 -8.5146 5.4599 -0.4659 N 0 0 0 0 0 0 -7.3035 4.9496 -0.1613 C 0 0 0 0 0 0 -6.3822 5.6946 0.6194 C 0 0 0 0 0 0 -6.6526 7.0073 1.0858 C 0 0 0 0 0 0 -5.6918 7.6975 1.8513 C 0 0 0 0 0 0 -4.4582 7.0902 2.1525 C 0 0 0 0 0 0 -4.1800 5.7891 1.6905 C 0 0 0 0 0 0 -5.1410 5.0810 0.9262 C 0 0 0 0 0 0 -4.9190 3.7699 0.4300 C 0 0 0 0 0 0 -5.8431 3.1307 -0.3261 N 0 0 0 0 0 0 -7.0132 3.7079 -0.6131 N 0 0 0 0 0 0 -3.6924 2.9884 0.6801 C 0 0 0 0 0 0 -3.3092 2.6349 1.9928 C 0 0 0 0 0 0 -2.1339 1.8944 2.2273 C 0 0 0 0 0 0 -1.3273 1.4748 1.1493 C 0 0 0 0 0 0 -1.7019 1.8283 -0.1667 C 0 0 0 0 0 0 -2.8768 2.5721 -0.3947 C 0 0 0 0 0 0 -0.0739 0.6954 1.4161 C 0 0 0 0 0 0 0.5919 0.8587 2.4311 O 0 0 0 0 0 0 0.2356 -0.2348 0.5227 N 0 0 0 0 0 0 -14.9947 1.6961 -3.9204 H 0 0 0 0 0 0 -14.5256 2.5657 -5.3862 H 0 0 0 0 0 0 -13.8408 0.9705 -5.0472 H 0 0 0 0 0 0 -12.1800 2.0467 -3.8224 H 0 0 0 0 0 0 -13.0113 5.0698 -0.8847 H 0 0 0 0 0 0 -10.9959 5.8247 0.3221 H 0 0 0 0 0 0 -8.5118 4.1328 -2.7821 H 0 0 0 0 0 0 -10.5200 3.3827 -3.9838 H 0 0 0 0 0 0 -8.7077 6.2660 0.1000 H 0 0 0 0 0 0 -7.5797 7.5032 0.8497 H 0 0 0 0 0 0 -5.8953 8.6999 2.2027 H 0 0 0 0 0 0 -3.7215 7.6276 2.7339 H 0 0 0 0 0 0 -3.2225 5.3429 1.9166 H 0 0 0 0 0 0 -3.9243 2.9360 2.8288 H 0 0 0 0 0 0 -1.8508 1.6393 3.2394 H 0 0 0 0 0 0 -1.0892 1.5433 -1.0092 H 0 0 0 0 0 0 -3.1611 2.8321 -1.4048 H 0 0 0 0 0 0 1.0524 -0.7979 0.6921 H 0 0 0 0 0 0 -0.3733 -0.3937 -0.2619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC00891798 > 7.02917 > 6.02099e-05 > 1 > ZINC00891798-201 $$$$ ZINC00892429 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -16.0390 -2.4941 0.6810 C 0 0 0 0 0 0 -15.0034 -1.7231 1.4921 C 0 0 0 0 0 0 -15.3306 -1.2650 2.5857 O 0 0 0 0 0 0 -13.6391 -1.5659 0.9104 C 0 0 0 0 0 0 -12.6519 -0.8710 1.6435 C 0 0 0 0 0 0 -11.3538 -0.7052 1.1235 C 0 0 0 0 0 0 -11.0124 -1.2334 -0.1387 C 0 0 0 0 0 0 -12.0009 -1.9232 -0.8803 C 0 0 0 0 0 0 -13.2993 -2.0890 -0.3592 C 0 0 0 0 0 0 -9.6835 -1.0125 -0.5926 N 0 0 0 0 0 0 -9.0205 -1.5327 -1.6408 C 0 0 0 0 0 0 -9.4908 -2.3468 -2.4309 O 0 0 0 0 0 0 -7.5758 -1.0690 -1.8327 C 0 0 0 0 0 0 -6.9957 0.1624 -0.6128 S 0 0 0 0 0 0 -5.3444 0.3801 -1.1991 C 0 0 0 0 0 0 -4.8134 -0.2430 -2.2535 N 0 0 0 0 0 0 -3.4993 0.1963 -2.3369 N 0 0 0 0 0 0 -3.3179 1.0673 -1.3347 C 0 0 0 0 0 0 -4.4509 1.1946 -0.6167 N 0 0 0 0 0 0 -4.6495 1.9808 0.5397 C 0 0 0 0 0 0 -3.9509 1.6767 1.7280 C 0 0 0 0 0 0 -4.1370 2.4693 2.8771 C 0 0 0 0 0 0 -5.0205 3.5658 2.8423 C 0 0 0 0 0 0 -5.7187 3.8712 1.6577 C 0 0 0 0 0 0 -5.5335 3.0812 0.5066 C 0 0 0 0 0 0 -2.0419 1.7425 -1.0926 C 0 0 0 0 0 0 -1.9884 3.1201 -0.7818 C 0 0 0 0 0 0 -0.7515 3.7496 -0.5390 C 0 0 0 0 0 0 0.4422 3.0049 -0.6098 C 0 0 0 0 0 0 0.3975 1.6347 -0.9266 C 0 0 0 0 0 0 -0.8397 1.0066 -1.1692 C 0 0 0 0 0 0 1.6451 3.6006 -0.3754 O 0 0 0 0 0 0 -15.6955 -3.5115 0.4964 H 0 0 0 0 0 0 -16.9810 -2.5431 1.2268 H 0 0 0 0 0 0 -16.2195 -1.9989 -0.2725 H 0 0 0 0 0 0 -12.8891 -0.4603 2.6155 H 0 0 0 0 0 0 -10.6216 -0.1695 1.7102 H 0 0 0 0 0 0 -11.7929 -2.3328 -1.8571 H 0 0 0 0 0 0 -14.0221 -2.6234 -0.9574 H 0 0 0 0 0 0 -9.1199 -0.3867 -0.0353 H 0 0 0 0 0 0 -7.4828 -0.6518 -2.8361 H 0 0 0 0 0 0 -6.9299 -1.9469 -1.7918 H 0 0 0 0 0 0 -3.2691 0.8385 1.7621 H 0 0 0 0 0 0 -3.6012 2.2358 3.7861 H 0 0 0 0 0 0 -5.1634 4.1724 3.7256 H 0 0 0 0 0 0 -6.3973 4.7118 1.6324 H 0 0 0 0 0 0 -6.0724 3.3218 -0.3989 H 0 0 0 0 0 0 -2.8966 3.7020 -0.7321 H 0 0 0 0 0 0 -0.7319 4.8028 -0.3011 H 0 0 0 0 0 0 1.3134 1.0646 -0.9863 H 0 0 0 0 0 0 -0.8672 -0.0454 -1.4161 H 0 0 0 0 0 0 1.5886 4.5268 -0.1994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00892429 > 17.8754 > 6.39789e-05 > 1 > ZINC00892429-202 $$$$ ZINC00892792 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.7091 4.7834 -4.1919 C 0 0 0 0 0 0 -6.3284 4.2145 -5.4208 C 0 0 0 0 0 0 -5.0816 3.5697 -5.5415 C 0 0 0 0 0 0 -4.1939 3.4798 -4.4435 C 0 0 0 0 0 0 -4.5942 4.0594 -3.2166 C 0 0 0 0 0 0 -5.8396 4.7066 -3.0887 C 0 0 0 0 0 0 -2.8912 2.7894 -4.5709 C 0 0 0 0 0 0 -2.3134 2.0795 -3.5063 C 0 0 0 0 0 0 -1.0732 1.4313 -3.6883 C 0 0 0 0 0 0 -0.4402 1.5267 -4.9582 C 0 0 0 0 0 0 0.8135 0.9270 -5.2475 C 0 0 0 0 0 0 1.3980 1.0592 -6.5204 C 0 0 0 0 0 0 0.7409 1.7938 -7.5203 C 0 0 0 0 0 0 -0.4988 2.3934 -7.2372 C 0 0 0 0 0 0 -1.1023 2.2724 -5.9706 C 0 0 0 0 0 0 -2.2861 2.8801 -5.7683 N 0 0 0 0 0 0 -0.4965 0.6644 -2.5334 C 0 0 0 0 0 0 -0.0322 -0.4664 -2.6524 O 0 0 0 0 0 0 -0.5226 1.3254 -1.3720 N 0 0 0 0 0 0 -0.0131 0.7892 -0.1173 C 0 0 0 0 0 0 -0.2021 1.7926 1.0291 C 0 0 0 0 0 0 0.3234 1.2561 2.3468 C 0 0 0 0 0 0 -0.5248 0.5121 3.1964 C 0 0 0 0 0 0 -0.0348 0.0087 4.4182 C 0 0 0 0 0 0 1.3032 0.2470 4.7843 C 0 0 0 0 0 0 2.1550 0.9902 3.9447 C 0 0 0 0 0 0 1.6639 1.4933 2.7231 C 0 0 0 0 0 0 1.9067 -0.3802 6.3491 S 0 0 0 0 0 0 1.7571 -1.8401 6.3836 O 0 0 0 0 0 0 3.1901 0.2659 6.6529 O 0 0 0 0 0 0 0.7903 0.2500 7.4644 N 0 0 0 0 0 0 -7.6643 5.2799 -4.0976 H 0 0 0 0 0 0 -6.9901 4.2718 -6.2730 H 0 0 0 0 0 0 -4.7979 3.1351 -6.4895 H 0 0 0 0 0 0 -3.9349 4.0209 -2.3632 H 0 0 0 0 0 0 -6.1266 5.1472 -2.1449 H 0 0 0 0 0 0 -2.8471 1.9895 -2.5718 H 0 0 0 0 0 0 1.3490 0.3510 -4.5078 H 0 0 0 0 0 0 2.3513 0.5919 -6.7293 H 0 0 0 0 0 0 1.1843 1.8974 -8.5004 H 0 0 0 0 0 0 -1.0096 2.9611 -7.9990 H 0 0 0 0 0 0 -0.8994 2.2595 -1.3961 H 0 0 0 0 0 0 -0.5287 -0.1458 0.1109 H 0 0 0 0 0 0 1.0446 0.5447 -0.2339 H 0 0 0 0 0 0 0.3095 2.7286 0.7996 H 0 0 0 0 0 0 -1.2586 2.0392 1.1447 H 0 0 0 0 0 0 -1.5509 0.3208 2.9158 H 0 0 0 0 0 0 -0.6705 -0.5635 5.0787 H 0 0 0 0 0 0 3.1793 1.1664 4.2407 H 0 0 0 0 0 0 2.3221 2.0581 2.0780 H 0 0 0 0 0 0 0.9900 1.2387 7.5964 H 0 0 0 0 0 0 0.9020 -0.2573 8.3394 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00892792 > -50.3413 > 5.67729e-05 > 1 > ZINC00892792-203 $$$$ ZINC00902563 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -6.5045 2.9420 -2.1773 C 0 0 0 0 0 0 -7.5737 2.3750 -1.2592 C 0 0 0 0 0 0 -8.8338 2.0501 -1.8124 C 0 0 0 0 0 0 -9.8618 1.5330 -1.0012 C 0 0 0 0 0 0 -9.6193 1.3311 0.3718 C 0 0 0 0 0 0 -8.3752 1.6516 0.9462 C 0 0 0 0 0 0 -7.3502 2.1737 0.1314 C 0 0 0 0 0 0 -5.7898 2.5946 0.9388 S 0 0 0 0 0 0 -4.6657 2.2578 0.0556 O 0 0 0 0 0 0 -5.8162 2.0936 2.3199 O 0 0 0 0 0 0 -5.8163 4.3042 1.0429 N 0 0 1 0 0 0 -6.7931 4.9188 1.9445 C 0 0 0 0 0 0 -8.1135 5.0882 1.2768 C 0 0 0 0 0 0 -8.1763 5.4847 -0.0050 N 0 0 0 0 0 0 -7.3625 5.6847 -0.5623 H 0 0 0 0 0 0 -9.5079 5.4512 -0.3737 C 0 0 0 0 0 0 -10.2036 5.7295 -1.5627 C 0 0 0 0 0 0 -11.6039 5.5696 -1.5843 C 0 0 0 0 0 0 -12.2864 5.1372 -0.4267 C 0 0 0 0 0 0 -11.5756 4.8633 0.7620 C 0 0 0 0 0 0 -10.1757 5.0138 0.8085 C 0 0 0 0 0 0 -9.2790 4.7935 1.8417 N 0 0 0 0 0 0 -10.6989 0.8118 1.2300 C 0 0 0 0 0 0 -10.5798 -0.3918 2.0977 C 0 0 0 0 0 0 -9.4148 -1.1951 2.1210 C 0 0 0 0 0 0 -9.3419 -2.3245 2.9597 C 0 0 0 0 0 0 -10.4339 -2.6697 3.7774 C 0 0 0 0 0 0 -11.6050 -1.8890 3.7505 C 0 0 0 0 0 0 -11.6834 -0.7562 2.9110 C 0 0 0 0 0 0 -12.9367 0.0703 2.8529 C 0 0 0 0 0 0 -13.9256 -0.1777 3.5385 O 0 0 0 0 0 0 -12.8909 1.0937 1.9802 N 0 0 0 0 0 0 -13.7113 1.6731 1.8933 H 0 0 0 0 0 0 -11.8186 1.4653 1.1953 N 0 0 0 0 0 0 -5.7268 2.1986 -2.3563 H 0 0 0 0 0 0 -6.9207 3.2283 -3.1434 H 0 0 0 0 0 0 -6.0415 3.8278 -1.7437 H 0 0 0 0 0 0 -9.0260 2.2056 -2.8643 H 0 0 0 0 0 0 -10.8277 1.3025 -1.4291 H 0 0 0 0 0 0 -8.2109 1.5247 2.0065 H 0 0 0 0 0 0 -4.8729 4.6380 1.2229 H 0 0 0 0 0 0 -6.4337 5.8998 2.2551 H 0 0 0 0 0 0 -6.9092 4.3217 2.8510 H 0 0 0 0 0 0 -9.6785 6.0580 -2.4460 H 0 0 0 0 0 0 -12.1594 5.7768 -2.4893 H 0 0 0 0 0 0 -13.3600 5.0115 -0.4501 H 0 0 0 0 0 0 -12.0881 4.5195 1.6465 H 0 0 0 0 0 0 -8.5654 -0.9612 1.4971 H 0 0 0 0 0 0 -8.4458 -2.9282 2.9745 H 0 0 0 0 0 0 -10.3773 -3.5363 4.4207 H 0 0 0 0 0 0 -12.4480 -2.1601 4.3711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 23 34 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M END > ZINC00902563 > -20.8654 > 0.000121808 > 1 > 11_R_8_12_41 > 11_R_8_12_41 > ZINC00902563-204 $$$$ ZINC00902563 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -5.8479 1.1283 -1.5942 C 0 0 0 0 0 0 -7.0029 0.7316 -0.6888 C 0 0 0 0 0 0 -7.4368 -0.6146 -0.6993 C 0 0 0 0 0 0 -8.5003 -1.0328 0.1237 C 0 0 0 0 0 0 -9.1206 -0.0947 0.9710 C 0 0 0 0 0 0 -8.7076 1.2503 1.0007 C 0 0 0 0 0 0 -7.6486 1.6646 0.1683 C 0 0 0 0 0 0 -7.1971 3.4105 0.2171 S 0 0 0 0 0 0 -5.7400 3.5684 0.2013 O 0 0 0 0 0 0 -8.0065 4.0955 1.2384 O 0 0 0 0 0 0 -7.7538 4.0066 -1.2892 N 0 0 1 0 0 0 -9.1843 4.2462 -1.4700 C 0 0 0 0 0 0 -9.5668 5.6341 -1.0621 C 0 0 0 0 0 0 -10.1784 6.5824 -1.8269 N 0 0 0 0 0 0 -10.4710 6.4432 -2.7864 H 0 0 0 0 0 0 -10.3330 7.7518 -1.0816 C 0 0 0 0 0 0 -10.8959 8.9834 -1.4030 C 0 0 0 0 0 0 -10.8822 9.9679 -0.3901 C 0 0 0 0 0 0 -10.3241 9.7104 0.8804 C 0 0 0 0 0 0 -9.7553 8.4568 1.1941 C 0 0 0 0 0 0 -9.7765 7.4961 0.1889 C 0 0 0 0 0 0 -10.2481 -0.5145 1.8174 C 0 0 0 0 0 0 -10.1690 -1.5752 2.8567 C 0 0 0 0 0 0 -8.9616 -2.2502 3.1543 C 0 0 0 0 0 0 -8.9296 -3.2492 4.1471 C 0 0 0 0 0 0 -10.0997 -3.5794 4.8561 C 0 0 0 0 0 0 -11.3037 -2.9052 4.5778 C 0 0 0 0 0 0 -11.3412 -1.9023 3.5847 C 0 0 0 0 0 0 -12.6133 -1.1592 3.2907 C 0 0 0 0 0 0 -13.6685 -1.3924 3.8722 O 0 0 0 0 0 0 -12.4990 -0.2085 2.3439 N 0 0 0 0 0 0 -13.3308 0.3142 2.1151 H 0 0 0 0 0 0 -11.3653 0.1157 1.6235 N 0 0 0 0 0 0 -4.9641 1.3675 -1.0014 H 0 0 0 0 0 0 -5.5776 0.3187 -2.2730 H 0 0 0 0 0 0 -6.1005 1.9947 -2.2045 H 0 0 0 0 0 0 -6.9564 -1.3387 -1.3431 H 0 0 0 0 0 0 -8.8327 -2.0623 0.1000 H 0 0 0 0 0 0 -9.1998 1.9554 1.6546 H 0 0 0 0 0 0 -7.1690 4.7976 -1.5578 H 0 0 0 0 0 0 -9.7619 3.5186 -0.8960 H 0 0 0 0 0 0 -9.4355 4.0897 -2.5198 H 0 0 0 0 0 0 -11.3276 9.2006 -2.3706 H 0 0 0 0 0 0 -11.3083 10.9446 -0.5885 H 0 0 0 0 0 0 -10.3332 10.4938 1.6295 H 0 0 0 0 0 0 -9.3295 8.2716 2.1716 H 0 0 0 0 0 0 -8.0469 -2.0115 2.6327 H 0 0 0 0 0 0 -8.0050 -3.7635 4.3682 H 0 0 0 0 0 0 -10.0743 -4.3460 5.6181 H 0 0 0 0 0 0 -12.2002 -3.1544 5.1293 H 0 0 0 0 0 0 -9.3133 6.1863 0.1534 N 0 3 0 0 0 0 -8.8390 5.6594 0.8936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 51 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 51 1 0 0 0 22 33 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00902563 > 16.987 > 9.08797e-05 > 1 > 11_R_8_12_40 > 11_R_8_12_40 > ZINC00902563-205 $$$$ ZINC00911820 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.8684 6.2071 2.6419 C 0 0 0 0 0 0 5.0834 6.3729 4.0236 C 0 0 0 0 0 0 5.5395 5.2888 4.8120 C 0 0 0 0 0 0 5.7928 4.0481 4.1891 C 0 0 0 0 0 0 5.5778 3.8839 2.8074 C 0 0 0 0 0 0 5.1120 4.9617 2.0277 C 0 0 0 0 0 0 4.8747 4.7783 0.5383 C 0 0 0 0 0 0 3.7776 3.7705 0.2398 C 0 0 0 0 0 0 2.4575 4.0150 0.6690 C 0 0 0 0 0 0 1.4383 3.0829 0.3962 C 0 0 0 0 0 0 1.7215 1.8976 -0.3154 C 0 0 0 0 0 0 3.0505 1.6510 -0.7374 C 0 0 0 0 0 0 4.0690 2.5840 -0.4635 C 0 0 0 0 0 0 0.6436 0.9977 -0.5351 N 0 0 0 0 0 0 0.5544 -0.0437 -1.3794 C 0 0 0 0 0 0 1.3965 -0.3455 -2.2230 O 0 0 0 0 0 0 -0.7471 -0.7903 -1.3045 C 0 0 0 0 0 0 -1.3972 -1.0068 -0.0661 C 0 0 0 0 0 0 -2.6118 -1.7190 -0.0131 C 0 0 0 0 0 0 -3.1831 -2.2303 -1.1944 C 0 0 0 0 0 0 -2.5347 -2.0328 -2.4286 C 0 0 0 0 0 0 -1.3196 -1.3220 -2.4807 C 0 0 0 0 0 0 -4.3374 -2.9066 -1.1432 N 0 0 0 0 0 0 5.7949 5.3821 6.2068 N 0 0 0 0 0 0 5.3849 6.3067 7.0912 C 0 0 0 0 0 0 4.5945 7.2168 6.8481 O 0 0 0 0 0 0 5.8857 6.0888 8.4907 C 0 0 0 0 0 0 7.1966 5.6141 8.7339 C 0 0 0 0 0 0 7.6536 5.4260 10.0535 C 0 0 0 0 0 0 6.8098 5.7197 11.1420 C 0 0 0 0 0 0 5.5096 6.2073 10.9088 C 0 0 0 0 0 0 5.0538 6.3965 9.5894 C 0 0 0 0 0 0 7.2447 5.5405 12.3955 N 0 0 0 0 0 0 4.5141 7.0448 2.0588 H 0 0 0 0 0 0 4.8951 7.3447 4.4553 H 0 0 0 0 0 0 6.1455 3.2051 4.7652 H 0 0 0 0 0 0 5.7627 2.9244 2.3458 H 0 0 0 0 0 0 5.8098 4.4666 0.0714 H 0 0 0 0 0 0 4.6070 5.7308 0.0792 H 0 0 0 0 0 0 2.2263 4.9176 1.2167 H 0 0 0 0 0 0 0.4355 3.2931 0.7384 H 0 0 0 0 0 0 3.3167 0.7490 -1.2680 H 0 0 0 0 0 0 5.0762 2.3780 -0.7955 H 0 0 0 0 0 0 -0.1967 1.1757 -0.0109 H 0 0 0 0 0 0 -0.9661 -0.6433 0.8551 H 0 0 0 0 0 0 -3.0950 -1.8723 0.9408 H 0 0 0 0 0 0 -2.9571 -2.4235 -3.3428 H 0 0 0 0 0 0 -0.8236 -1.1808 -3.4310 H 0 0 0 0 0 0 -4.6798 -3.3994 -1.9553 H 0 0 0 0 0 0 -4.7329 -3.1891 -0.2585 H 0 0 0 0 0 0 6.3275 4.6310 6.6126 H 0 0 0 0 0 0 7.8688 5.4038 7.9151 H 0 0 0 0 0 0 8.6565 5.0605 10.2199 H 0 0 0 0 0 0 4.8523 6.4426 11.7331 H 0 0 0 0 0 0 4.0570 6.7786 9.4182 H 0 0 0 0 0 0 6.7090 5.8881 13.1776 H 0 0 0 0 0 0 8.2182 5.3486 12.5815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00911820 > 12.3583 > 8.96451e-05 > 1 > ZINC00911820-206 $$$$ ZINC00915711 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.5116 4.2609 7.0321 C 0 0 0 0 0 0 -3.2854 4.9412 5.6866 C 0 0 0 0 0 0 -3.3880 6.1651 5.6183 O 0 0 0 0 0 0 -2.9485 4.0785 4.5175 C 0 0 0 0 0 0 -2.7233 4.6786 3.2588 C 0 0 0 0 0 0 -2.4024 3.8932 2.1349 C 0 0 0 0 0 0 -2.2941 2.4916 2.2457 C 0 0 0 0 0 0 -2.5287 1.8851 3.5025 C 0 0 0 0 0 0 -2.8496 2.6715 4.6265 C 0 0 0 0 0 0 -1.9778 1.7712 1.0621 N 0 0 0 0 0 0 -1.5842 0.4957 0.8987 C 0 0 0 0 0 0 -1.4206 -0.3065 1.8142 O 0 0 0 0 0 0 -1.3121 0.0435 -0.5366 C 0 0 0 0 0 0 -1.5533 1.3338 -1.8081 S 0 0 0 0 0 0 -0.8954 0.4674 -3.1968 C 0 0 0 0 0 0 -0.7773 -0.8587 -3.2643 N 0 0 0 0 0 0 -0.2285 -1.1155 -4.4990 N 0 0 0 0 0 0 -0.0504 0.0762 -5.0773 C 0 0 0 0 0 0 -0.4790 1.1006 -4.3095 N 0 0 0 0 0 0 -0.4816 2.5254 -4.6016 C 0 0 0 0 0 0 0.7747 3.2097 -4.1673 C 0 0 0 0 0 0 1.4911 4.2602 -4.6698 C 0 0 0 0 0 0 2.6103 4.4318 -3.8086 C 0 0 0 0 0 0 2.4940 3.4736 -2.8425 C 0 0 0 0 0 0 1.3803 2.7205 -3.0477 O 0 0 0 0 0 0 0.5314 0.2136 -6.4078 C 0 0 0 0 0 0 -0.0781 -0.4223 -7.5094 C 0 0 0 0 0 0 0.4706 -0.2843 -8.7994 C 0 0 0 0 0 0 1.6345 0.4834 -8.9925 C 0 0 0 0 0 0 2.2543 1.1117 -7.8939 C 0 0 0 0 0 0 1.7040 0.9747 -6.6042 C 0 0 0 0 0 0 2.1546 0.6091 -10.2455 O 0 0 0 0 0 0 -2.6177 3.7183 7.3380 H 0 0 0 0 0 0 -3.7394 5.0055 7.7945 H 0 0 0 0 0 0 -4.3483 3.5658 6.9699 H 0 0 0 0 0 0 -2.7962 5.7522 3.1508 H 0 0 0 0 0 0 -2.2351 4.3830 1.1865 H 0 0 0 0 0 0 -2.4749 0.8147 3.6318 H 0 0 0 0 0 0 -3.0183 2.1685 5.5669 H 0 0 0 0 0 0 -2.0122 2.2926 0.1979 H 0 0 0 0 0 0 -1.9563 -0.8078 -0.7597 H 0 0 0 0 0 0 -0.2833 -0.3155 -0.5838 H 0 0 0 0 0 0 -0.6293 2.6614 -5.6732 H 0 0 0 0 0 0 -1.3421 2.9873 -4.1180 H 0 0 0 0 0 0 1.2419 4.8349 -5.5504 H 0 0 0 0 0 0 3.4010 5.1647 -3.8839 H 0 0 0 0 0 0 3.0839 3.2007 -1.9785 H 0 0 0 0 0 0 -0.9671 -1.0191 -7.3626 H 0 0 0 0 0 0 0.0006 -0.7720 -9.6414 H 0 0 0 0 0 0 3.1524 1.6970 -8.0260 H 0 0 0 0 0 0 2.1899 1.4469 -5.7625 H 0 0 0 0 0 0 2.9652 1.0926 -10.2800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00915711 > -9.48015 > 7.25367e-05 > 1 > ZINC00915711-207 $$$$ ZINC00915739 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.0943 2.2715 -2.7193 C 0 0 0 0 0 0 3.9141 2.0590 -1.7774 C 0 0 0 0 0 0 4.1231 1.5405 -0.6825 O 0 0 0 0 0 0 2.5667 2.4947 -2.2439 C 0 0 0 0 0 0 2.3880 3.1931 -3.4617 C 0 0 0 0 0 0 1.1033 3.6062 -3.8621 C 0 0 0 0 0 0 -0.0136 3.3233 -3.0551 C 0 0 0 0 0 0 0.1417 2.6158 -1.8457 C 0 0 0 0 0 0 1.4373 2.2155 -1.4404 C 0 0 0 0 0 0 -1.0251 2.3825 -1.0711 N 0 0 0 0 0 0 -1.2640 1.4236 -0.1598 C 0 0 0 0 0 0 -0.4659 0.5428 0.1478 O 0 0 0 0 0 0 -2.6370 1.4504 0.5099 C 0 0 0 0 0 0 -3.9345 2.2814 -0.4705 S 0 0 0 0 0 0 -5.3228 1.9104 0.5526 C 0 0 0 0 0 0 -5.2340 1.5820 1.8407 N 0 0 0 0 0 0 -6.5291 1.3868 2.2585 N 0 0 0 0 0 0 -7.3000 1.6039 1.1882 C 0 0 0 0 0 0 -6.5880 1.9527 0.0941 N 0 0 0 0 0 0 -7.0616 2.2924 -1.2377 C 0 0 0 0 0 0 -7.1207 1.1049 -2.1422 C 0 0 0 0 0 0 -6.2384 0.1085 -2.4590 C 0 0 0 0 0 0 -6.9067 -0.7406 -3.3837 C 0 0 0 0 0 0 -8.1472 -0.1991 -3.5643 C 0 0 0 0 0 0 -8.2930 0.9257 -2.8127 O 0 0 0 0 0 0 -8.7539 1.4900 1.2480 C 0 0 0 0 0 0 -9.4763 2.2482 2.1934 C 0 0 0 0 0 0 -10.8806 2.1562 2.2530 C 0 0 0 0 0 0 -11.5693 1.3014 1.3722 C 0 0 0 0 0 0 -10.8530 0.5329 0.4331 C 0 0 0 0 0 0 -9.4485 0.6257 0.3742 C 0 0 0 0 0 0 -12.9279 1.2227 1.4389 O 0 0 0 0 0 0 4.9095 1.7839 -3.6758 H 0 0 0 0 0 0 5.2610 3.3353 -2.8846 H 0 0 0 0 0 0 5.9989 1.8451 -2.2860 H 0 0 0 0 0 0 3.2258 3.4289 -4.1011 H 0 0 0 0 0 0 0.9740 4.1430 -4.7908 H 0 0 0 0 0 0 -0.9918 3.6479 -3.3791 H 0 0 0 0 0 0 1.5822 1.6941 -0.5042 H 0 0 0 0 0 0 -1.8256 2.9619 -1.2749 H 0 0 0 0 0 0 -2.9430 0.4218 0.7062 H 0 0 0 0 0 0 -2.5377 1.9429 1.4777 H 0 0 0 0 0 0 -8.0462 2.7536 -1.1526 H 0 0 0 0 0 0 -6.4102 3.0541 -1.6658 H 0 0 0 0 0 0 -5.2347 0.0003 -2.0730 H 0 0 0 0 0 0 -6.5272 -1.6344 -3.8583 H 0 0 0 0 0 0 -9.0059 -0.4714 -4.1617 H 0 0 0 0 0 0 -8.9502 2.9005 2.8758 H 0 0 0 0 0 0 -11.4300 2.7396 2.9779 H 0 0 0 0 0 0 -11.3671 -0.1324 -0.2447 H 0 0 0 0 0 0 -8.9051 0.0242 -0.3397 H 0 0 0 0 0 0 -13.3067 0.5998 0.8384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00915739 > -12.1104 > 6.10335e-05 > 1 > ZINC00915739-208 $$$$ ZINC00915870 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.3452 8.4859 2.2650 C 0 0 0 0 0 0 3.3603 9.0134 1.3903 O 0 0 0 0 0 0 3.6274 9.0187 0.0388 C 0 0 0 0 0 0 4.6216 8.2127 -0.5671 C 0 0 0 0 0 0 4.8228 8.2547 -1.9602 C 0 0 0 0 0 0 4.0382 9.1027 -2.7636 C 0 0 0 0 0 0 3.0481 9.9089 -2.1728 C 0 0 0 0 0 0 2.8421 9.8649 -0.7776 C 0 0 0 0 0 0 1.8522 10.6796 -0.1848 N 0 0 0 0 0 0 2.0395 11.6579 0.7224 C 0 0 0 0 0 0 0.8571 12.1322 1.1440 N 0 0 0 0 0 0 -0.1238 11.4072 0.4818 N 0 0 0 0 0 0 0.5253 10.5352 -0.2917 C 0 0 0 0 0 0 -0.2594 9.3376 -1.3208 S 0 0 0 0 0 0 -1.2909 8.5621 -0.0353 C 0 0 0 0 0 0 -0.4879 7.7605 0.9903 C 0 0 0 0 0 0 -0.8441 7.7632 2.1645 O 0 0 0 0 0 0 0.5631 7.0762 0.5034 N 0 0 0 0 0 0 1.5067 6.2377 1.1607 C 0 0 0 0 0 0 1.4842 5.9414 2.5458 C 0 0 0 0 0 0 2.4652 5.1025 3.1095 C 0 0 0 0 0 0 3.4800 4.5533 2.3037 C 0 0 0 0 0 0 3.5127 4.8462 0.9273 C 0 0 0 0 0 0 2.5277 5.6780 0.3616 C 0 0 0 0 0 0 4.4993 4.3367 0.1352 O 0 0 0 0 0 0 3.3237 12.1504 1.2297 C 0 0 0 0 0 0 4.3632 12.4525 0.3207 C 0 0 0 0 0 0 5.6186 12.8902 0.7846 C 0 0 0 0 0 0 5.8449 13.0316 2.1660 C 0 0 0 0 0 0 4.8144 12.7414 3.0796 C 0 0 0 0 0 0 3.5555 12.3075 2.6209 C 0 0 0 0 0 0 2.5878 12.0450 3.5496 O 0 0 0 0 0 0 4.4379 7.4054 2.1597 H 0 0 0 0 0 0 5.3178 8.9507 2.0972 H 0 0 0 0 0 0 4.0537 8.6918 3.2950 H 0 0 0 0 0 0 5.2287 7.5368 0.0164 H 0 0 0 0 0 0 5.5786 7.6280 -2.4122 H 0 0 0 0 0 0 4.1938 9.1320 -3.8328 H 0 0 0 0 0 0 2.4454 10.5576 -2.7926 H 0 0 0 0 0 0 -2.0031 7.8903 -0.5133 H 0 0 0 0 0 0 -1.8784 9.3253 0.4769 H 0 0 0 0 0 0 0.7094 7.2045 -0.4865 H 0 0 0 0 0 0 0.7284 6.3438 3.2029 H 0 0 0 0 0 0 2.4368 4.8841 4.1670 H 0 0 0 0 0 0 4.2267 3.9162 2.7542 H 0 0 0 0 0 0 2.5730 5.8930 -0.6961 H 0 0 0 0 0 0 5.0613 3.7199 0.5788 H 0 0 0 0 0 0 4.1993 12.3463 -0.7413 H 0 0 0 0 0 0 6.4073 13.1169 0.0814 H 0 0 0 0 0 0 6.8060 13.3672 2.5276 H 0 0 0 0 0 0 4.9866 12.8556 4.1401 H 0 0 0 0 0 0 1.7262 11.9431 3.1589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 M END > ZINC00915870 > 14.5508 > 0.000111935 > 1 > ZINC00915870-209 $$$$ ZINC00928795 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.7380 2.0190 2.8104 C 0 0 0 0 0 0 1.5420 2.9382 2.6034 C 0 0 0 0 0 0 1.6796 4.1465 2.7705 O 0 0 0 0 0 0 0.3927 2.3328 2.2577 N 0 0 0 0 0 0 -0.8835 2.9021 1.9929 C 0 0 0 0 0 0 -1.0904 4.2692 1.6917 C 0 0 0 0 0 0 -2.3853 4.7553 1.4240 C 0 0 0 0 0 0 -3.5012 3.8846 1.4443 C 0 0 0 0 0 0 -3.2874 2.5183 1.7345 C 0 0 0 0 0 0 -1.9932 2.0322 2.0019 C 0 0 0 0 0 0 -4.8894 4.3610 1.1686 C 0 0 0 0 0 0 -5.8647 3.6079 1.1877 O 0 0 0 0 0 0 -5.0698 5.8500 0.8552 C 0 0 0 0 0 0 -6.8006 6.3209 0.5234 S 0 0 0 0 0 0 -6.5605 8.0487 0.2816 C 0 0 0 0 0 0 -5.3664 8.6423 0.2800 N 0 0 0 0 0 0 -5.6201 9.9737 0.0523 N 0 0 0 0 0 0 -6.9483 10.0836 -0.0553 C 0 0 0 0 0 0 -7.5835 8.8975 0.0673 N 0 0 0 0 0 0 -9.0051 8.6048 -0.0198 C 0 0 0 0 0 0 -9.6803 8.6500 1.3120 C 0 0 0 0 0 0 -9.4781 8.0000 2.4984 C 0 0 0 0 0 0 -10.4609 8.4943 3.3999 C 0 0 0 0 0 0 -11.1926 9.4077 2.6961 C 0 0 0 0 0 0 -10.7280 9.5141 1.4217 O 0 0 0 0 0 0 -7.5983 11.3658 -0.3045 C 0 0 0 0 0 0 -7.2525 12.1152 -1.4486 C 0 0 0 0 0 0 -7.8817 13.3493 -1.7045 C 0 0 0 0 0 0 -8.8547 13.8425 -0.8151 C 0 0 0 0 0 0 -9.1961 13.1039 0.3353 C 0 0 0 0 0 0 -8.5660 11.8701 0.5905 C 0 0 0 0 0 0 -9.4574 15.0366 -1.0751 O 0 0 0 0 0 0 2.9495 1.4532 1.9033 H 0 0 0 0 0 0 3.6249 2.6024 3.0601 H 0 0 0 0 0 0 2.5496 1.3228 3.6276 H 0 0 0 0 0 0 0.4327 1.3274 2.2231 H 0 0 0 0 0 0 -0.2679 4.9680 1.6531 H 0 0 0 0 0 0 -2.4914 5.8073 1.2036 H 0 0 0 0 0 0 -4.1229 1.8316 1.7538 H 0 0 0 0 0 0 -1.8665 0.9820 2.2210 H 0 0 0 0 0 0 -4.7017 6.4325 1.6997 H 0 0 0 0 0 0 -4.4630 6.1039 -0.0139 H 0 0 0 0 0 0 -9.4687 9.3157 -0.7046 H 0 0 0 0 0 0 -9.1404 7.6220 -0.4715 H 0 0 0 0 0 0 -8.7177 7.2572 2.6942 H 0 0 0 0 0 0 -10.6157 8.2138 4.4319 H 0 0 0 0 0 0 -12.0368 10.0387 2.9355 H 0 0 0 0 0 0 -6.5013 11.7421 -2.1300 H 0 0 0 0 0 0 -7.6153 13.9198 -2.5827 H 0 0 0 0 0 0 -9.9362 13.4724 1.0301 H 0 0 0 0 0 0 -8.8225 11.3138 1.4802 H 0 0 0 0 0 0 -10.0770 15.3054 -0.4149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00928795 > -3.31678 > 0.000127365 > 1 > ZINC00928795-210 $$$$ ZINC00930539 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.7269 2.8184 0.5648 C 0 0 0 0 0 0 2.5284 3.5586 0.3846 O 0 0 0 0 0 0 1.3641 2.8621 0.1479 C 0 0 0 0 0 0 0.1967 3.6233 -0.0562 C 0 0 0 0 0 0 -1.0400 2.9973 -0.3049 C 0 0 0 0 0 0 -1.1305 1.5893 -0.3472 C 0 0 0 0 0 0 0.0370 0.8224 -0.1498 C 0 0 0 0 0 0 1.2746 1.4490 0.0967 C 0 0 0 0 0 0 -2.4063 0.9131 -0.5911 C 0 0 0 0 0 0 -2.5175 -0.1547 -1.3937 N 0 0 0 0 0 0 -3.8534 -0.5308 -1.3790 N 0 0 0 0 0 0 -4.4682 0.3245 -0.5591 C 0 0 0 0 0 0 -3.6060 1.2248 -0.0622 N 0 0 0 0 0 0 -3.8960 2.2517 0.8631 C 0 0 0 0 0 0 -3.3615 2.1970 2.1683 C 0 0 0 0 0 0 -3.6376 3.2286 3.0864 C 0 0 0 0 0 0 -4.4480 4.3153 2.7038 C 0 0 0 0 0 0 -4.9829 4.3718 1.4020 C 0 0 0 0 0 0 -4.7073 3.3424 0.4813 C 0 0 0 0 0 0 -6.1850 0.2851 -0.1475 S 0 0 0 0 0 0 -6.6881 -1.1624 -1.1439 C 0 0 0 0 0 0 -8.1688 -1.5308 -1.0406 C 0 0 0 0 0 0 -8.5817 -2.5047 -1.6642 O 0 0 0 0 0 0 -8.9276 -0.7522 -0.2489 N 0 0 0 0 0 0 -10.3134 -0.8270 0.0578 C 0 0 0 0 0 0 -10.7734 -0.0508 1.1430 C 0 0 0 0 0 0 -12.1341 -0.0579 1.5040 C 0 0 0 0 0 0 -13.0517 -0.8390 0.7770 C 0 0 0 0 0 0 -12.6055 -1.6085 -0.3136 C 0 0 0 0 0 0 -11.2446 -1.6022 -0.6748 C 0 0 0 0 0 0 -14.3458 -0.8472 1.1197 N 0 0 0 0 0 0 4.5545 3.5083 0.7291 H 0 0 0 0 0 0 3.6648 2.1651 1.4361 H 0 0 0 0 0 0 3.9646 2.2233 -0.3181 H 0 0 0 0 0 0 0.2544 4.7016 -0.0243 H 0 0 0 0 0 0 -1.9161 3.6071 -0.4676 H 0 0 0 0 0 0 -0.0183 -0.2564 -0.1898 H 0 0 0 0 0 0 2.1403 0.8214 0.2417 H 0 0 0 0 0 0 -2.7357 1.3684 2.4683 H 0 0 0 0 0 0 -3.2260 3.1868 4.0847 H 0 0 0 0 0 0 -4.6589 5.1064 3.4096 H 0 0 0 0 0 0 -5.6046 5.2059 1.1095 H 0 0 0 0 0 0 -5.1200 3.3933 -0.5164 H 0 0 0 0 0 0 -6.4570 -0.9745 -2.1930 H 0 0 0 0 0 0 -6.1011 -2.0296 -0.8389 H 0 0 0 0 0 0 -8.4036 -0.0274 0.2199 H 0 0 0 0 0 0 -10.0861 0.5557 1.7138 H 0 0 0 0 0 0 -12.4629 0.5416 2.3398 H 0 0 0 0 0 0 -13.2976 -2.2077 -0.8865 H 0 0 0 0 0 0 -10.9443 -2.1969 -1.5236 H 0 0 0 0 0 0 -14.9924 -1.4895 0.6848 H 0 0 0 0 0 0 -14.6646 -0.4044 1.9689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00930539 > 10.6208 > 8.48037e-05 > 1 > ZINC00930539-211 $$$$ ZINC00930541 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.6889 3.8715 -1.0027 C 0 0 0 0 0 0 -8.3364 3.4347 -0.4675 C 0 0 0 0 0 0 -7.2463 3.3095 -1.3524 C 0 0 0 0 0 0 -5.9836 2.9094 -0.8766 C 0 0 0 0 0 0 -5.7918 2.6213 0.4905 C 0 0 0 0 0 0 -6.8852 2.7580 1.3806 C 0 0 0 0 0 0 -8.1517 3.1571 0.9056 C 0 0 0 0 0 0 -9.1727 3.2720 1.7680 N 0 0 0 0 0 0 -4.4827 2.2396 0.8952 N 0 0 0 0 0 0 -4.0682 1.6318 2.0208 C 0 0 0 0 0 0 -4.8086 1.2759 2.9337 O 0 0 0 0 0 0 -2.5678 1.3604 2.1388 C 0 0 0 0 0 0 -1.5706 1.9230 0.7139 S 0 0 0 0 0 0 0.0272 1.4250 1.2771 C 0 0 0 0 0 0 0.2759 0.7925 2.4259 N 0 0 0 0 0 0 1.6457 0.5694 2.4521 N 0 0 0 0 0 0 2.1446 1.0905 1.3226 C 0 0 0 0 0 0 1.1560 1.6252 0.5794 N 0 0 0 0 0 0 1.2694 2.2278 -0.6929 C 0 0 0 0 0 0 1.6673 1.4564 -1.8061 C 0 0 0 0 0 0 1.7959 2.0600 -3.0719 C 0 0 0 0 0 0 1.5271 3.4337 -3.2290 C 0 0 0 0 0 0 1.1298 4.2056 -2.1198 C 0 0 0 0 0 0 1.0018 3.6049 -0.8524 C 0 0 0 0 0 0 3.5690 1.0412 0.9887 C 0 0 0 0 0 0 4.2363 2.1628 0.4502 C 0 0 0 0 0 0 5.6047 2.0923 0.1220 C 0 0 0 0 0 0 6.3318 0.8946 0.3327 C 0 0 0 0 0 0 5.6623 -0.2182 0.8781 C 0 0 0 0 0 0 4.2945 -0.1483 1.2059 C 0 0 0 0 0 0 7.6682 0.7359 0.0399 O 0 0 0 0 0 0 8.3755 1.8477 -0.4892 C 0 0 0 0 0 0 -10.0250 4.7718 -0.4877 H 0 0 0 0 0 0 -9.6459 4.0900 -2.0696 H 0 0 0 0 0 0 -10.4277 3.0852 -0.8474 H 0 0 0 0 0 0 -7.3727 3.5213 -2.4037 H 0 0 0 0 0 0 -5.1647 2.8212 -1.5756 H 0 0 0 0 0 0 -6.7631 2.5679 2.4358 H 0 0 0 0 0 0 -9.0814 2.8805 2.6947 H 0 0 0 0 0 0 -10.1153 3.3385 1.4163 H 0 0 0 0 0 0 -3.7410 2.4047 0.2302 H 0 0 0 0 0 0 -2.4270 0.2874 2.2744 H 0 0 0 0 0 0 -2.2050 1.8462 3.0453 H 0 0 0 0 0 0 1.8785 0.4023 -1.6931 H 0 0 0 0 0 0 2.1018 1.4684 -3.9230 H 0 0 0 0 0 0 1.6254 3.8955 -4.2015 H 0 0 0 0 0 0 0.9228 5.2592 -2.2413 H 0 0 0 0 0 0 0.6973 4.2037 -0.0056 H 0 0 0 0 0 0 3.7021 3.0873 0.2893 H 0 0 0 0 0 0 6.0736 2.9730 -0.2890 H 0 0 0 0 0 0 6.2072 -1.1354 1.0485 H 0 0 0 0 0 0 3.7988 -1.0116 1.6271 H 0 0 0 0 0 0 9.4148 1.5656 -0.6572 H 0 0 0 0 0 0 7.9612 2.1644 -1.4473 H 0 0 0 0 0 0 8.3707 2.6899 0.2040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00930541 > 14.9438 > 5.483e-05 > 1 > ZINC00930541-212 $$$$ ZINC00930567 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.7016 -3.9466 0.2347 C 0 0 0 0 0 0 -0.2666 -2.5015 0.1053 C 0 0 0 0 0 0 -0.7403 -1.7113 -0.9610 C 0 0 0 0 0 0 -0.3322 -0.3691 -1.0830 C 0 0 0 0 0 0 0.5532 0.1962 -0.1432 C 0 0 0 0 0 0 1.0286 -0.5985 0.9236 C 0 0 0 0 0 0 0.6205 -1.9409 1.0460 C 0 0 0 0 0 0 0.9178 1.4823 -0.2905 N 0 0 0 0 0 0 1.9021 2.2244 0.4809 C 0 0 0 0 0 0 1.8356 3.6903 0.1939 C 0 0 0 0 0 0 2.3522 4.2659 -0.8954 N 0 0 0 0 0 0 2.0369 5.6165 -0.7959 N 0 0 0 0 0 0 1.3390 5.7569 0.3376 C 0 0 0 0 0 0 1.2011 4.5815 0.9708 N 0 0 0 0 0 0 0.5157 4.3274 2.1794 C 0 0 0 0 0 0 -0.6343 3.5087 2.1809 C 0 0 0 0 0 0 -1.3099 3.2432 3.3876 C 0 0 0 0 0 0 -0.8399 3.7954 4.5952 C 0 0 0 0 0 0 0.3082 4.6115 4.5969 C 0 0 0 0 0 0 0.9873 4.8761 3.3916 C 0 0 0 0 0 0 0.6611 7.2729 0.9362 S 0 0 0 0 0 0 1.2103 8.3841 -0.4070 C 0 0 0 0 0 0 0.7879 9.8450 -0.2453 C 0 0 0 0 0 0 1.1209 10.6569 -1.1045 O 0 0 0 0 0 0 0.0563 10.1413 0.8436 N 0 0 0 0 0 0 -0.4877 11.3807 1.2770 C 0 0 0 0 0 0 -1.4476 11.3338 2.3105 C 0 0 0 0 0 0 -2.0260 12.5176 2.8065 C 0 0 0 0 0 0 -1.6444 13.7640 2.2761 C 0 0 0 0 0 0 -0.6804 13.8230 1.2525 C 0 0 0 0 0 0 -0.1019 12.6394 0.7556 C 0 0 0 0 0 0 -2.1943 14.8904 2.7462 N 0 0 0 0 0 0 -0.0141 -4.5961 -0.3075 H 0 0 0 0 0 0 -0.7162 -4.2574 1.2798 H 0 0 0 0 0 0 -1.7031 -4.0901 -0.1720 H 0 0 0 0 0 0 -1.4175 -2.1297 -1.6913 H 0 0 0 0 0 0 -0.7079 0.2193 -1.9072 H 0 0 0 0 0 0 1.7091 -0.1984 1.6591 H 0 0 0 0 0 0 0.9942 -2.5373 1.8654 H 0 0 0 0 0 0 0.6499 1.9462 -1.1491 H 0 0 0 0 0 0 1.7640 2.0541 1.5486 H 0 0 0 0 0 0 2.9008 1.8663 0.2274 H 0 0 0 0 0 0 -0.9973 3.0758 1.2589 H 0 0 0 0 0 0 -2.1882 2.6137 3.3856 H 0 0 0 0 0 0 -1.3598 3.5914 5.5206 H 0 0 0 0 0 0 0.6688 5.0343 5.5236 H 0 0 0 0 0 0 1.8683 5.5020 3.4008 H 0 0 0 0 0 0 2.2980 8.3501 -0.4790 H 0 0 0 0 0 0 0.8167 8.0208 -1.3570 H 0 0 0 0 0 0 -0.1573 9.3347 1.4126 H 0 0 0 0 0 0 -1.7542 10.3879 2.7315 H 0 0 0 0 0 0 -2.7605 12.4571 3.5958 H 0 0 0 0 0 0 -0.3710 14.7717 0.8394 H 0 0 0 0 0 0 0.6412 12.7278 -0.0217 H 0 0 0 0 0 0 -2.0211 15.7775 2.2959 H 0 0 0 0 0 0 -2.9749 14.8631 3.3857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00930567 > -5.01605 > 5.77318e-05 > 1 > ZINC00930567-213 $$$$ ZINC00930579 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.9879 3.8677 4.6613 C 0 0 0 0 0 0 0.1906 4.6390 4.6770 C 0 0 0 0 0 0 0.8929 4.8784 3.4797 C 0 0 0 0 0 0 0.4142 4.3488 2.2620 C 0 0 0 0 0 0 -0.7664 3.5750 2.2491 C 0 0 0 0 0 0 -1.4655 3.3351 3.4478 C 0 0 0 0 0 0 1.1219 4.5771 1.0615 N 0 0 0 0 0 0 1.7354 3.6635 0.2940 C 0 0 0 0 0 0 2.2775 4.2178 -0.7939 N 0 0 0 0 0 0 2.0009 5.5776 -0.7038 N 0 0 0 0 0 0 1.2995 5.7447 0.4239 C 0 0 0 0 0 0 0.6591 7.2821 1.0082 S 0 0 0 0 0 0 1.3560 8.3874 -0.2691 C 0 0 0 0 0 0 1.0144 9.8667 -0.0886 C 0 0 0 0 0 0 1.6206 10.7018 -0.7546 O 0 0 0 0 0 0 0.0563 10.1545 0.8101 N 0 0 0 0 0 0 -0.4839 11.4081 1.2056 C 0 0 0 0 0 0 -1.2557 11.4314 2.3868 C 0 0 0 0 0 0 -1.8378 12.6306 2.8395 C 0 0 0 0 0 0 -1.6582 13.8203 2.1095 C 0 0 0 0 0 0 -0.8994 13.8060 0.9243 C 0 0 0 0 0 0 -0.3167 12.6070 0.4712 C 0 0 0 0 0 0 -2.2106 14.9615 2.5392 N 0 0 0 0 0 0 1.7597 2.1977 0.5884 C 0 0 0 0 0 0 0.7987 1.4722 -0.2275 N 0 0 0 0 0 0 0.4206 0.1880 -0.1109 C 0 0 0 0 0 0 0.8491 -0.6211 0.9657 C 0 0 0 0 0 0 0.4274 -1.9621 1.0545 C 0 0 0 0 0 0 -0.4221 -2.5014 0.0716 C 0 0 0 0 0 0 -0.8507 -1.7003 -1.0022 C 0 0 0 0 0 0 -0.4305 -0.3591 -1.0932 C 0 0 0 0 0 0 -0.8269 -3.7893 0.1594 F 0 0 0 0 0 0 -1.5260 3.6839 5.5806 H 0 0 0 0 0 0 0.5565 5.0473 5.6082 H 0 0 0 0 0 0 1.7968 5.4707 3.4995 H 0 0 0 0 0 0 -1.1358 3.1587 1.3221 H 0 0 0 0 0 0 -2.3683 2.7414 3.4357 H 0 0 0 0 0 0 2.4418 8.2847 -0.2767 H 0 0 0 0 0 0 0.9994 8.0750 -1.2512 H 0 0 0 0 0 0 -0.2857 9.3432 1.3046 H 0 0 0 0 0 0 -1.4062 10.5296 2.9615 H 0 0 0 0 0 0 -2.4220 12.6254 3.7477 H 0 0 0 0 0 0 -0.7579 14.7085 0.3483 H 0 0 0 0 0 0 0.2482 12.6345 -0.4478 H 0 0 0 0 0 0 -2.0030 15.8410 2.0885 H 0 0 0 0 0 0 -2.6607 15.0196 3.4409 H 0 0 0 0 0 0 1.5682 2.0323 1.6486 H 0 0 0 0 0 0 2.7625 1.8206 0.3829 H 0 0 0 0 0 0 0.5681 1.9534 -1.0883 H 0 0 0 0 0 0 1.5013 -0.2340 1.7332 H 0 0 0 0 0 0 0.7542 -2.5813 1.8763 H 0 0 0 0 0 0 -1.5022 -2.1184 -1.7548 H 0 0 0 0 0 0 -0.7704 0.2411 -1.9246 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00930579 > -9.59535 > 6.14784e-05 > 1 > ZINC00930579-214 $$$$ ZINC00930585 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.4331 7.3545 3.3790 C 0 0 0 0 0 0 1.8373 6.0119 3.7496 C 0 0 0 0 0 0 2.2984 5.3226 4.8883 C 0 0 0 0 0 0 1.7403 4.0764 5.2281 C 0 0 0 0 0 0 0.7243 3.5129 4.4320 C 0 0 0 0 0 0 0.2571 4.1951 3.2808 C 0 0 0 0 0 0 0.8214 5.4444 2.9536 C 0 0 0 0 0 0 -0.7261 3.7204 2.4426 O 0 0 0 0 0 0 -1.2242 2.4081 2.6682 C 0 0 0 0 0 0 -2.1698 2.1002 1.5495 C 0 0 0 0 0 0 -3.4959 1.9815 1.6798 N 0 0 0 0 0 0 -3.9793 1.6876 0.4088 N 0 0 0 0 0 0 -2.9126 1.6499 -0.3984 C 0 0 0 0 0 0 -1.7828 1.8941 0.2807 N 0 0 0 0 0 0 -0.4670 1.9207 -0.2262 C 0 0 0 0 0 0 0.1811 3.1537 -0.4492 C 0 0 0 0 0 0 1.4995 3.1766 -0.9437 C 0 0 0 0 0 0 2.1697 1.9688 -1.2204 C 0 0 0 0 0 0 1.5221 0.7369 -1.0017 C 0 0 0 0 0 0 0.2048 0.7114 -0.5039 C 0 0 0 0 0 0 -2.9488 1.3196 -2.1312 S 0 0 0 0 0 0 -4.7544 1.1407 -2.3507 C 0 0 0 0 0 0 -5.2016 0.8513 -3.7843 C 0 0 0 0 0 0 -6.4011 0.7282 -4.0175 O 0 0 0 0 0 0 -4.2297 0.7604 -4.7093 N 0 0 0 0 0 0 -4.3092 0.5094 -6.1060 C 0 0 0 0 0 0 -3.1451 0.7468 -6.8677 C 0 0 0 0 0 0 -3.1356 0.5113 -8.2556 C 0 0 0 0 0 0 -4.2921 0.0290 -8.8962 C 0 0 0 0 0 0 -5.4553 -0.2212 -8.1445 C 0 0 0 0 0 0 -5.4656 0.0147 -6.7564 C 0 0 0 0 0 0 -4.2847 -0.1946 -10.2161 N 0 0 0 0 0 0 3.2785 7.2178 2.7045 H 0 0 0 0 0 0 1.6945 7.9842 2.8819 H 0 0 0 0 0 0 2.7826 7.8845 4.2656 H 0 0 0 0 0 0 3.0779 5.7463 5.5055 H 0 0 0 0 0 0 2.0920 3.5513 6.1043 H 0 0 0 0 0 0 0.3200 2.5583 4.7313 H 0 0 0 0 0 0 0.4660 5.9685 2.0784 H 0 0 0 0 0 0 -1.7569 2.3526 3.6188 H 0 0 0 0 0 0 -0.4213 1.6694 2.6709 H 0 0 0 0 0 0 -0.3272 4.0828 -0.2331 H 0 0 0 0 0 0 1.9969 4.1216 -1.1083 H 0 0 0 0 0 0 3.1815 1.9877 -1.6001 H 0 0 0 0 0 0 2.0367 -0.1889 -1.2155 H 0 0 0 0 0 0 -0.2872 -0.2366 -0.3385 H 0 0 0 0 0 0 -5.1157 0.3338 -1.7122 H 0 0 0 0 0 0 -5.2482 2.0547 -2.0189 H 0 0 0 0 0 0 -3.3072 0.9350 -4.3372 H 0 0 0 0 0 0 -2.2470 1.1166 -6.3958 H 0 0 0 0 0 0 -2.2341 0.7027 -8.8186 H 0 0 0 0 0 0 -6.3490 -0.5982 -8.6192 H 0 0 0 0 0 0 -6.3735 -0.1996 -6.2143 H 0 0 0 0 0 0 -5.1372 -0.4237 -10.7064 H 0 0 0 0 0 0 -3.5079 0.0974 -10.7908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00930585 > 7.34445 > 7.40588e-05 > 1 > ZINC00930585-215 $$$$ ZINC00930590 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.0062 15.4833 1.7805 C 0 0 0 0 0 0 2.9890 16.0046 0.7434 C 0 0 0 0 0 0 3.2461 17.3894 0.6803 C 0 0 0 0 0 0 4.1603 17.8997 -0.2579 C 0 0 0 0 0 0 4.8162 17.0271 -1.1440 C 0 0 0 0 0 0 4.5663 15.6398 -1.0988 C 0 0 0 0 0 0 3.6542 15.1222 -0.1429 C 0 0 0 0 0 0 3.4045 13.8042 -0.0469 N 0 0 0 0 0 0 4.4052 12.8507 0.4020 C 0 0 0 0 0 0 3.7907 11.5433 0.7806 C 0 0 0 0 0 0 3.3771 11.2658 2.0169 N 0 0 0 0 0 0 2.8567 9.9937 1.9466 N 0 0 0 0 0 0 2.9860 9.6197 0.6708 C 0 0 0 0 0 0 3.5550 10.5594 -0.1097 N 0 0 0 0 0 0 3.8385 10.5223 -1.5352 C 0 0 0 0 0 0 2.4788 8.0558 0.0303 S 0 0 0 0 0 0 1.7156 7.3579 1.5381 C 0 0 0 0 0 0 1.1160 5.9617 1.3675 C 0 0 0 0 0 0 0.4353 5.4927 2.2759 O 0 0 0 0 0 0 1.3739 5.3348 0.2063 N 0 0 0 0 0 0 0.9669 4.0496 -0.2477 C 0 0 0 0 0 0 1.0605 3.7973 -1.6332 C 0 0 0 0 0 0 0.6923 2.5432 -2.1570 C 0 0 0 0 0 0 0.2331 1.5259 -1.3001 C 0 0 0 0 0 0 0.1450 1.7611 0.0851 C 0 0 0 0 0 0 0.5149 3.0163 0.6109 C 0 0 0 0 0 0 -0.2865 0.7897 0.9016 N 0 0 0 0 0 0 5.2687 14.7467 -2.1074 C 0 0 0 0 0 0 2.4836 14.7399 2.4201 H 0 0 0 0 0 0 1.6383 16.2852 2.4206 H 0 0 0 0 0 0 1.1470 15.0230 1.2924 H 0 0 0 0 0 0 2.7462 18.0689 1.3549 H 0 0 0 0 0 0 4.3549 18.9617 -0.3010 H 0 0 0 0 0 0 5.5091 17.4315 -1.8672 H 0 0 0 0 0 0 2.5345 13.6238 0.4348 H 0 0 0 0 0 0 4.9269 13.2552 1.2711 H 0 0 0 0 0 0 5.1585 12.6819 -0.3657 H 0 0 0 0 0 0 3.7868 11.5261 -1.9574 H 0 0 0 0 0 0 4.8346 10.1117 -1.6999 H 0 0 0 0 0 0 3.1061 9.9023 -2.0521 H 0 0 0 0 0 0 0.9262 8.0274 1.8820 H 0 0 0 0 0 0 2.4619 7.3109 2.3319 H 0 0 0 0 0 0 1.8938 5.9000 -0.4492 H 0 0 0 0 0 0 1.4104 4.5649 -2.3081 H 0 0 0 0 0 0 0.7628 2.3593 -3.2188 H 0 0 0 0 0 0 -0.0435 0.5675 -1.7148 H 0 0 0 0 0 0 0.4560 3.1711 1.6773 H 0 0 0 0 0 0 -0.7226 -0.0401 0.5278 H 0 0 0 0 0 0 -0.5089 1.0050 1.8635 H 0 0 0 0 0 0 4.6111 13.9456 -2.4448 H 0 0 0 0 0 0 5.5693 15.3140 -2.9882 H 0 0 0 0 0 0 6.1628 14.3083 -1.6656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00930590 > -18.7141 > 0.000115241 > 1 > ZINC00930590-216 $$$$ ZINC00942814 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.2185 -2.4298 -4.9495 C 0 0 0 0 0 0 4.8333 -1.9146 -3.6847 O 0 0 0 0 0 0 5.6567 -2.1363 -2.5995 C 0 0 0 0 0 0 6.8710 -2.8646 -2.6712 C 0 0 0 0 0 0 7.6695 -3.0586 -1.5248 C 0 0 0 0 0 0 7.2450 -2.5161 -0.2931 C 0 0 0 0 0 0 6.0421 -1.7920 -0.2108 C 0 0 0 0 0 0 5.2396 -1.5965 -1.3614 C 0 0 0 0 0 0 4.0507 -0.8979 -1.3557 O 0 0 0 0 0 0 3.5793 -0.3560 -0.1288 C 0 0 0 0 0 0 2.2527 0.3687 -0.2818 C 0 0 0 0 0 0 1.4853 0.2411 -1.4605 C 0 0 0 0 0 0 0.2523 0.9119 -1.5808 C 0 0 0 0 0 0 -0.2220 1.7108 -0.5226 C 0 0 0 0 0 0 0.5370 1.8378 0.6568 C 0 0 0 0 0 0 1.7701 1.1670 0.7768 C 0 0 0 0 0 0 8.9236 -3.8204 -1.6401 C 0 0 0 0 0 0 9.6907 -4.0289 -0.6303 N 0 0 0 0 0 0 10.8230 -4.7418 -0.8393 N 0 0 0 0 0 0 11.7100 -5.0313 0.1246 C 0 0 0 0 0 0 11.5791 -4.6758 1.2947 O 0 0 0 0 0 0 12.9285 -5.8476 -0.3069 C 0 0 0 0 0 0 13.9066 -6.1422 0.8564 C 0 0 0 0 0 0 15.1186 -6.9484 0.4509 C 0 0 0 0 0 0 16.1463 -7.3016 1.4893 C 0 0 0 0 0 0 16.0345 -6.9555 2.6640 O 0 0 0 0 0 0 17.2023 -8.0228 1.0579 N 0 0 0 0 0 0 17.8997 -8.2682 1.7385 H 0 0 0 0 0 0 17.4026 -8.4422 -0.2066 C 0 0 0 0 0 0 18.3822 -9.0952 -0.5401 O 0 0 0 0 0 0 16.4347 -8.0846 -1.0805 N 0 0 0 0 0 0 16.5288 -8.3703 -2.0457 H 0 0 0 0 0 0 15.3051 -7.3496 -0.7714 N 0 0 0 0 0 0 4.4648 -2.1616 -5.6898 H 0 0 0 0 0 0 6.1686 -2.0078 -5.2797 H 0 0 0 0 0 0 5.2896 -3.5181 -4.9321 H 0 0 0 0 0 0 7.2061 -3.2845 -3.6064 H 0 0 0 0 0 0 7.8402 -2.6515 0.5998 H 0 0 0 0 0 0 5.7592 -1.3961 0.7519 H 0 0 0 0 0 0 4.3102 0.3507 0.2674 H 0 0 0 0 0 0 3.4436 -1.1527 0.6042 H 0 0 0 0 0 0 1.8402 -0.3710 -2.2777 H 0 0 0 0 0 0 -0.3287 0.8119 -2.4861 H 0 0 0 0 0 0 -1.1677 2.2250 -0.6155 H 0 0 0 0 0 0 0.1730 2.4493 1.4697 H 0 0 0 0 0 0 2.3467 1.2670 1.6848 H 0 0 0 0 0 0 9.1918 -4.2118 -2.6228 H 0 0 0 0 0 0 10.9817 -5.0594 -1.7825 H 0 0 0 0 0 0 12.5731 -6.7828 -0.7415 H 0 0 0 0 0 0 13.4424 -5.2976 -1.0963 H 0 0 0 0 0 0 14.2403 -5.2022 1.2991 H 0 0 0 0 0 0 13.3793 -6.6734 1.6505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC00942814 > 6.11445 > 7.52563e-05 > 1 > ZINC00942814-217 $$$$ ZINC00942820 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.7309 -7.0977 0.6432 C 0 0 0 0 0 0 -7.2891 -6.0277 -0.1587 C 0 0 0 0 0 0 -5.9133 -5.7403 -0.2546 C 0 0 0 0 0 0 -4.9731 -6.5174 0.4556 C 0 0 0 0 0 0 -5.4203 -7.5938 1.2509 C 0 0 0 0 0 0 -6.7962 -7.8815 1.3470 C 0 0 0 0 0 0 -3.4877 -6.2258 0.3393 C 0 0 0 0 0 0 -3.2293 -4.8480 0.0960 O 0 0 0 0 0 0 -1.9200 -4.4395 -0.0340 C 0 0 0 0 0 0 -0.8012 -5.3063 0.0307 C 0 0 0 0 0 0 0.5021 -4.7945 -0.1147 C 0 0 0 0 0 0 0.7032 -3.4176 -0.3254 C 0 0 0 0 0 0 -0.4017 -2.5393 -0.3925 C 0 0 0 0 0 0 -1.7042 -3.0630 -0.2458 C 0 0 0 0 0 0 -0.2291 -1.0947 -0.6107 C 0 0 0 0 0 0 0.9300 -0.5590 -0.7568 N 0 0 0 0 0 0 0.9799 0.7802 -0.9512 N 0 0 0 0 0 0 2.1210 1.4691 -1.1079 C 0 0 0 0 0 0 3.2348 0.9486 -1.0966 O 0 0 0 0 0 0 1.9914 2.9803 -1.3218 C 0 0 0 0 0 0 2.9123 3.7825 -0.3845 C 0 0 0 0 0 0 2.8082 5.2190 -0.6105 N 0 0 0 0 0 0 3.3971 6.1853 0.1784 C 0 0 0 0 0 0 3.2992 7.5683 -0.4618 C 0 0 0 0 0 0 2.7483 7.7285 -1.5543 O 0 0 0 0 0 0 3.8482 8.5708 0.2436 N 0 0 0 0 0 0 3.8042 9.4953 -0.1456 H 0 0 0 0 0 0 4.4570 8.4348 1.4344 C 0 0 0 0 0 0 4.9411 9.3836 2.0367 O 0 0 0 0 0 0 4.4922 7.1696 1.9160 N 0 0 0 0 0 0 4.9450 7.0283 2.8089 H 0 0 0 0 0 0 3.9798 6.0144 1.3327 N 0 0 0 0 0 0 -8.7862 -7.3182 0.7168 H 0 0 0 0 0 0 -8.0047 -5.4273 -0.7016 H 0 0 0 0 0 0 -5.5790 -4.9202 -0.8739 H 0 0 0 0 0 0 -4.7092 -8.2015 1.7912 H 0 0 0 0 0 0 -7.1347 -8.7043 1.9601 H 0 0 0 0 0 0 -3.0915 -6.8325 -0.4763 H 0 0 0 0 0 0 -2.9949 -6.5349 1.2627 H 0 0 0 0 0 0 -0.9135 -6.3678 0.1904 H 0 0 0 0 0 0 1.3524 -5.4591 -0.0646 H 0 0 0 0 0 0 1.7111 -3.0403 -0.4347 H 0 0 0 0 0 0 -2.5613 -2.4073 -0.2936 H 0 0 0 0 0 0 -1.1280 -0.4769 -0.6459 H 0 0 0 0 0 0 0.0934 1.2590 -0.9669 H 0 0 0 0 0 0 2.2440 3.1851 -2.3626 H 0 0 0 0 0 0 0.9551 3.2880 -1.1784 H 0 0 0 0 0 0 2.6668 3.5596 0.6560 H 0 0 0 0 0 0 3.9521 3.4801 -0.5274 H 0 0 0 0 0 0 2.4569 5.5415 -1.5052 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M END > ZINC00942820 > 8.56083 > 0.000139582 > 1 > ZINC00942820-218 $$$$ ZINC00943105 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4697 0.4392 0.9755 C 0 0 0 0 0 0 -0.4679 1.4060 0.7000 O 0 0 0 0 0 0 0.7432 0.9792 0.1940 C 0 0 0 0 0 0 1.0440 -0.3783 -0.0828 C 0 0 0 0 0 0 2.3014 -0.7515 -0.6014 C 0 0 0 0 0 0 3.2676 0.2479 -0.8448 C 0 0 0 0 0 0 2.9796 1.5976 -0.5738 C 0 0 0 0 0 0 1.7172 1.9734 -0.0531 C 0 0 0 0 0 0 1.3653 3.2747 0.2371 O 0 0 0 0 0 0 2.3024 4.3123 -0.0184 C 0 0 0 0 0 0 1.7574 5.6858 0.3359 C 0 0 0 0 0 0 0.3787 5.8811 0.5735 C 0 0 0 0 0 0 -0.1122 7.1634 0.8903 C 0 0 0 0 0 0 0.7706 8.2572 0.9672 C 0 0 0 0 0 0 2.1448 8.0690 0.7260 C 0 0 0 0 0 0 2.6367 6.7870 0.4093 C 0 0 0 0 0 0 0.1696 9.8266 1.3544 Cl 0 0 0 0 0 0 2.5752 -2.1712 -0.8749 C 0 0 0 0 0 0 3.7012 -2.5715 -1.3475 N 0 0 0 0 0 0 3.8424 -3.9000 -1.5590 N 0 0 0 0 0 0 4.9826 -4.4823 -1.9661 C 0 0 0 0 0 0 6.0089 -3.8519 -2.2135 O 0 0 0 0 0 0 4.9706 -6.0021 -2.1490 C 0 0 0 0 0 0 5.0403 -6.7271 -0.8281 C 0 0 0 0 0 0 3.8407 -6.7605 0.0748 C 0 0 0 0 0 0 2.7819 -6.2071 -0.2323 O 0 0 0 0 0 0 3.9893 -7.4320 1.2352 N 0 0 0 0 0 0 3.2024 -7.4674 1.8593 H 0 0 0 0 0 0 5.1091 -8.0672 1.6354 C 0 0 0 0 0 0 5.1833 -8.6617 2.7020 O 0 0 0 0 0 0 6.1400 -7.9981 0.7630 N 0 0 0 0 0 0 7.0111 -8.4514 1.0060 H 0 0 0 0 0 0 6.1201 -7.3438 -0.4552 N 0 0 0 0 0 0 -1.7719 -0.0909 0.0714 H 0 0 0 0 0 0 -1.1353 -0.2797 1.7246 H 0 0 0 0 0 0 -2.3520 0.9410 1.3726 H 0 0 0 0 0 0 0.3148 -1.1522 0.0983 H 0 0 0 0 0 0 4.2389 -0.0142 -1.2417 H 0 0 0 0 0 0 3.7497 2.3255 -0.7755 H 0 0 0 0 0 0 3.2090 4.1424 0.5647 H 0 0 0 0 0 0 2.5732 4.3203 -1.0753 H 0 0 0 0 0 0 -0.3079 5.0482 0.5157 H 0 0 0 0 0 0 -1.1666 7.3084 1.0741 H 0 0 0 0 0 0 2.8198 8.9102 0.7840 H 0 0 0 0 0 0 3.6922 6.6508 0.2238 H 0 0 0 0 0 0 1.7836 -2.8920 -0.6612 H 0 0 0 0 0 0 3.0430 -4.4776 -1.3217 H 0 0 0 0 0 0 4.0756 -6.2968 -2.6969 H 0 0 0 0 0 0 5.8190 -6.2809 -2.7750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC00943105 > -9.37283 > 0.000101883 > 1 > ZINC00943105-219 $$$$ ZINC00943704 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.8621 0.5754 2.9778 C 0 0 0 0 0 0 3.2603 1.0762 1.6459 C 0 0 0 0 0 0 3.4739 -0.0446 0.6045 C 0 0 0 0 0 0 1.7715 1.3812 1.9016 C 0 0 0 0 0 0 0.7279 0.5765 1.3801 C 0 0 0 0 0 0 -0.6205 0.8882 1.6438 C 0 0 0 0 0 0 -0.9474 2.0053 2.4335 C 0 0 0 0 0 0 0.0772 2.8111 2.9614 C 0 0 0 0 0 0 1.4245 2.4986 2.6979 C 0 0 0 0 0 0 3.9621 2.3389 1.1091 C 0 0 0 0 0 0 3.4034 3.0215 0.0043 C 0 0 0 0 0 0 4.0123 4.1758 -0.5238 C 0 0 0 0 0 0 5.2084 4.6763 0.0436 C 0 0 0 0 0 0 5.7707 3.9962 1.1402 C 0 0 0 0 0 0 5.1607 2.8422 1.6687 C 0 0 0 0 0 0 5.8726 5.7963 -0.4051 O 0 0 0 0 0 0 5.3241 6.5010 -1.5197 C 0 0 0 0 0 0 6.2097 7.7032 -1.8563 C 0 0 0 0 0 0 5.8709 8.4706 -2.7547 O 0 0 0 0 0 0 7.3195 7.8394 -1.1107 N 0 0 0 0 0 0 8.3348 8.8314 -1.1568 C 0 0 0 0 0 0 9.1761 8.9467 -0.0277 C 0 0 0 0 0 0 10.2143 9.8991 -0.0054 C 0 0 0 0 0 0 10.4206 10.7321 -1.1197 C 0 0 0 0 0 0 9.5982 10.6227 -2.2562 C 0 0 0 0 0 0 8.5587 9.6711 -2.2770 C 0 0 0 0 0 0 11.7366 11.9451 -1.0672 S 0 0 0 0 0 0 12.9647 11.3139 -0.5682 O 0 0 0 0 0 0 11.7238 12.7162 -2.3169 O 0 0 0 0 0 0 11.2093 13.0098 0.1465 N 0 0 0 0 0 0 3.3156 -0.2930 3.3473 H 0 0 0 0 0 0 4.9030 0.2709 2.8675 H 0 0 0 0 0 0 3.8147 1.3372 3.7564 H 0 0 0 0 0 0 3.0188 0.2015 -0.3553 H 0 0 0 0 0 0 4.5367 -0.2071 0.4217 H 0 0 0 0 0 0 3.0608 -0.9965 0.9387 H 0 0 0 0 0 0 0.9338 -0.2899 0.7716 H 0 0 0 0 0 0 -1.4062 0.2670 1.2388 H 0 0 0 0 0 0 -1.9820 2.2434 2.6345 H 0 0 0 0 0 0 -0.1687 3.6705 3.5682 H 0 0 0 0 0 0 2.2007 3.1292 3.1072 H 0 0 0 0 0 0 2.4880 2.6596 -0.4419 H 0 0 0 0 0 0 3.5359 4.6561 -1.3645 H 0 0 0 0 0 0 6.6841 4.3636 1.5839 H 0 0 0 0 0 0 5.6366 2.3609 2.5084 H 0 0 0 0 0 0 5.2699 5.8547 -2.3970 H 0 0 0 0 0 0 4.3204 6.8628 -1.2914 H 0 0 0 0 0 0 7.3897 7.1399 -0.3847 H 0 0 0 0 0 0 9.0297 8.3113 0.8339 H 0 0 0 0 0 0 10.8593 9.9990 0.8558 H 0 0 0 0 0 0 9.7690 11.2637 -3.1090 H 0 0 0 0 0 0 7.9518 9.5993 -3.1674 H 0 0 0 0 0 0 11.9969 13.5961 0.4133 H 0 0 0 0 0 0 10.4532 13.5780 -0.2286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00943704 > -10.7037 > 7.17688e-05 > 1 > ZINC00943704-220 $$$$ ZINC00945699 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5065 0.3225 2.5848 C 0 0 0 0 0 0 -1.8648 1.4400 1.7860 O 0 0 0 0 0 0 -0.9276 1.9679 0.9188 C 0 0 0 0 0 0 0.3791 1.4374 0.7852 C 0 0 0 0 0 0 1.2959 2.0086 -0.1120 C 0 0 0 0 0 0 0.9242 3.1147 -0.8963 C 0 0 0 0 0 0 1.8573 3.6652 -1.7996 C 0 0 0 0 0 0 1.5037 4.7653 -2.6014 C 0 0 0 0 0 0 0.2139 5.3161 -2.5015 C 0 0 0 0 0 0 -0.7192 4.7696 -1.5998 C 0 0 0 0 0 0 -0.3790 3.6647 -0.7798 C 0 0 0 0 0 0 -1.3049 3.0920 0.1385 C 0 0 0 0 0 0 -2.6666 3.6239 0.2932 C 0 0 0 0 0 0 -3.9001 2.9690 -0.0026 C 0 0 0 0 0 0 -4.8406 3.8967 0.3338 C 0 0 0 0 0 0 -4.1953 5.0147 0.8068 N 0 0 0 0 0 0 -4.6230 5.8394 1.2011 H 0 0 0 0 0 0 -2.8575 4.8551 0.7771 N 0 0 0 0 0 0 -6.3028 3.7056 0.2154 C 0 0 0 0 0 0 -6.7894 2.5785 0.1314 O 0 0 0 0 0 0 -7.0409 4.8253 0.1446 N 0 0 0 0 0 0 -8.3927 4.8285 0.0493 N 0 0 0 0 0 0 -8.9867 5.9629 -0.0646 C 0 0 0 0 0 0 -10.4554 6.0972 -0.1786 C 0 0 0 0 0 0 -10.9758 7.4079 -0.2771 C 0 0 0 0 0 0 -12.3612 7.6316 -0.3883 C 0 0 0 0 0 0 -13.2501 6.5439 -0.4031 C 0 0 0 0 0 0 -12.7497 5.2315 -0.3067 C 0 0 0 0 0 0 -11.3636 4.9993 -0.1952 C 0 0 0 0 0 0 -10.9515 3.6981 -0.1075 O 0 0 0 0 0 0 -14.5898 6.7744 -0.5112 O 0 0 0 0 0 0 -0.6754 0.5581 3.2508 H 0 0 0 0 0 0 -2.3560 0.0403 3.2066 H 0 0 0 0 0 0 -1.2478 -0.5408 1.9703 H 0 0 0 0 0 0 0.7078 0.5876 1.3623 H 0 0 0 0 0 0 2.2869 1.5880 -0.1978 H 0 0 0 0 0 0 2.8488 3.2448 -1.8835 H 0 0 0 0 0 0 2.2203 5.1848 -3.2923 H 0 0 0 0 0 0 -0.0623 6.1607 -3.1157 H 0 0 0 0 0 0 -1.7001 5.2175 -1.5476 H 0 0 0 0 0 0 -4.0644 1.9740 -0.3888 H 0 0 0 0 0 0 -6.5860 5.7225 0.1197 H 0 0 0 0 0 0 -8.3984 6.8819 -0.0802 H 0 0 0 0 0 0 -10.3153 8.2625 -0.2683 H 0 0 0 0 0 0 -12.7441 8.6395 -0.4626 H 0 0 0 0 0 0 -13.4217 4.3860 -0.3175 H 0 0 0 0 0 0 -10.0040 3.6226 -0.0414 H 0 0 0 0 0 0 -15.1135 5.9873 -0.5152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC00945699 > 52.2721 > 8.9182e-05 > 1 > ZINC00945699-221 $$$$ ZINC00945699 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.2042 1.2499 3.3947 C 0 0 0 0 0 0 -1.6214 2.1421 2.3710 O 0 0 0 0 0 0 -0.7765 2.3706 1.3020 C 0 0 0 0 0 0 0.5611 1.9064 1.2769 C 0 0 0 0 0 0 1.3877 2.1639 0.1724 C 0 0 0 0 0 0 0.8983 2.9009 -0.9192 C 0 0 0 0 0 0 1.7519 3.1595 -2.0120 C 0 0 0 0 0 0 1.2912 3.9077 -3.1097 C 0 0 0 0 0 0 -0.0241 4.4034 -3.1131 C 0 0 0 0 0 0 -0.8790 4.1454 -2.0245 C 0 0 0 0 0 0 -0.4376 3.3821 -0.9140 C 0 0 0 0 0 0 -1.2868 3.1046 0.1965 C 0 0 0 0 0 0 -2.6829 3.5548 0.2237 C 0 0 0 0 0 0 -3.7181 3.3729 -0.6518 C 0 0 0 0 0 0 -4.8113 4.0673 -0.0547 C 0 0 0 0 0 0 -4.4838 4.6294 1.1087 N 0 0 0 0 0 0 -2.6512 4.5551 2.0890 H 0 0 0 0 0 0 -3.1830 4.3037 1.2652 N 0 0 0 0 0 0 -6.1567 4.1138 -0.7228 C 0 0 0 0 0 0 -6.3697 3.5902 -1.8179 O 0 0 0 0 0 0 -7.0742 4.7738 -0.0064 N 0 0 0 0 0 0 -8.3637 4.9627 -0.3786 N 0 0 0 0 0 0 -9.1199 5.6218 0.4251 C 0 0 0 0 0 0 -10.5453 5.9022 0.1471 C 0 0 0 0 0 0 -11.2581 6.6397 1.1199 C 0 0 0 0 0 0 -12.6186 6.9529 0.9392 C 0 0 0 0 0 0 -13.2891 6.5317 -0.2214 C 0 0 0 0 0 0 -12.5949 5.7962 -1.2009 C 0 0 0 0 0 0 -11.2323 5.4787 -1.0270 C 0 0 0 0 0 0 -10.6229 4.7618 -2.0194 O 0 0 0 0 0 0 -14.6070 6.8413 -0.3847 O 0 0 0 0 0 0 -0.3532 1.6484 3.9484 H 0 0 0 0 0 0 -2.0207 1.1112 4.1034 H 0 0 0 0 0 0 -0.9489 0.2687 2.9919 H 0 0 0 0 0 0 0.9834 1.3466 2.0967 H 0 0 0 0 0 0 2.4043 1.7983 0.1723 H 0 0 0 0 0 0 2.7664 2.7877 -2.0134 H 0 0 0 0 0 0 1.9469 4.1053 -3.9454 H 0 0 0 0 0 0 -0.3806 4.9848 -3.9513 H 0 0 0 0 0 0 -1.8768 4.5547 -2.0626 H 0 0 0 0 0 0 -3.7104 2.8281 -1.5848 H 0 0 0 0 0 0 -6.7614 5.1547 0.8771 H 0 0 0 0 0 0 -8.7091 6.0010 1.3627 H 0 0 0 0 0 0 -10.7660 6.9754 2.0210 H 0 0 0 0 0 0 -13.1498 7.5175 1.6921 H 0 0 0 0 0 0 -13.0974 5.4658 -2.0980 H 0 0 0 0 0 0 -9.7064 4.5912 -1.8206 H 0 0 0 0 0 0 -14.9761 6.5184 -1.1929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC00945699 > 56.2906 > 9.01107e-05 > 1 > ZINC00945699-222 $$$$ ZINC00948183 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.9295 -0.8827 1.0992 C 0 0 0 0 0 0 -0.9256 0.0978 0.0726 O 0 0 0 0 0 0 0.2512 0.3423 -0.6049 C 0 0 0 0 0 0 1.4699 -0.3263 -0.3265 C 0 0 0 0 0 0 2.6423 -0.0216 -1.0464 C 0 0 0 0 0 0 2.5896 0.9423 -2.0749 C 0 0 0 0 0 0 1.3855 1.6101 -2.3611 C 0 0 0 0 0 0 0.2094 1.3189 -1.6267 C 0 0 0 0 0 0 -1.0034 1.9363 -1.8503 O 0 0 0 0 0 0 -1.0913 2.9192 -2.8715 C 0 0 0 0 0 0 -2.5293 3.4463 -2.9171 C 0 0 0 0 0 0 -2.7138 4.5111 -3.9821 C 0 0 0 0 0 0 -2.5253 5.8726 -3.6636 C 0 0 0 0 0 0 -2.6904 6.8600 -4.6544 C 0 0 0 0 0 0 -3.0438 6.4900 -5.9665 C 0 0 0 0 0 0 -3.2325 5.1319 -6.2876 C 0 0 0 0 0 0 -3.0678 4.1437 -5.2975 C 0 0 0 0 0 0 3.8897 -0.7411 -0.7287 C 0 0 0 0 0 0 5.0450 -0.2036 -0.5315 N 0 0 0 0 0 0 5.1668 1.1481 -0.4850 N 0 0 0 0 0 0 6.3323 1.7949 -0.3412 C 0 0 0 0 0 0 7.4188 1.2252 -0.2582 O 0 0 0 0 0 0 6.2484 3.3203 -0.2899 C 0 0 0 0 0 0 7.6296 4.0017 -0.1344 C 0 0 0 0 0 0 7.5673 5.5107 -0.0842 C 0 0 0 0 0 0 8.8407 6.2933 0.0742 C 0 0 0 0 0 0 9.9379 5.7454 0.1645 O 0 0 0 0 0 0 8.7112 7.6362 0.1112 N 0 0 0 0 0 0 9.5523 8.1759 0.2168 H 0 0 0 0 0 0 7.5518 8.3159 0.0188 C 0 0 0 0 0 0 7.4958 9.5377 0.0586 O 0 0 0 0 0 0 6.4524 7.5414 -0.1219 N 0 0 0 0 0 0 5.5514 7.9940 -0.1958 H 0 0 0 0 0 0 6.4447 6.1598 -0.1744 N 0 0 0 0 0 0 -1.9310 -0.9529 1.5236 H 0 0 0 0 0 0 -0.6671 -1.8679 0.7115 H 0 0 0 0 0 0 -0.2477 -0.6166 1.9080 H 0 0 0 0 0 0 1.5279 -1.0747 0.4489 H 0 0 0 0 0 0 3.4714 1.1628 -2.6608 H 0 0 0 0 0 0 1.3888 2.3391 -3.1568 H 0 0 0 0 0 0 -0.4049 3.7419 -2.6648 H 0 0 0 0 0 0 -0.8279 2.4861 -3.8378 H 0 0 0 0 0 0 -3.2193 2.6232 -3.1063 H 0 0 0 0 0 0 -2.8042 3.8562 -1.9446 H 0 0 0 0 0 0 -2.2542 6.1653 -2.6593 H 0 0 0 0 0 0 -2.5469 7.9020 -4.4077 H 0 0 0 0 0 0 -3.1714 7.2478 -6.7260 H 0 0 0 0 0 0 -3.5048 4.8479 -7.2939 H 0 0 0 0 0 0 -3.2144 3.1038 -5.5524 H 0 0 0 0 0 0 3.8211 -1.8265 -0.6458 H 0 0 0 0 0 0 4.3038 1.6669 -0.5468 H 0 0 0 0 0 0 5.7634 3.6635 -1.2047 H 0 0 0 0 0 0 5.6002 3.5957 0.5431 H 0 0 0 0 0 0 8.1149 3.6382 0.7729 H 0 0 0 0 0 0 8.2792 3.7027 -0.9586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M END > ZINC00948183 > 8.18488 > 6.87591e-05 > 1 > ZINC00948183-223 $$$$ ZINC00948184 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8450 -1.8467 -0.0033 C 0 0 0 0 0 0 -0.9038 -0.4287 0.0038 O 0 0 0 0 0 0 0.2780 0.2841 -0.0031 C 0 0 0 0 0 0 1.5597 -0.3217 -0.0172 C 0 0 0 0 0 0 2.7327 0.4617 -0.0236 C 0 0 0 0 0 0 2.6183 1.8683 -0.0157 C 0 0 0 0 0 0 1.3517 2.4795 -0.0017 C 0 0 0 0 0 0 0.1730 1.6939 0.0048 C 0 0 0 0 0 0 -1.0998 2.2252 0.0185 O 0 0 0 0 0 0 -1.2484 3.6375 0.0266 C 0 0 0 0 0 0 -2.7448 3.9672 0.0412 C 0 0 0 0 0 0 -3.0021 5.4625 0.0507 C 0 0 0 0 0 0 -3.1081 6.1557 1.2750 C 0 0 0 0 0 0 -3.3407 7.5448 1.2832 C 0 0 0 0 0 0 -3.4678 8.2456 0.0683 C 0 0 0 0 0 0 -3.3621 7.5566 -1.1554 C 0 0 0 0 0 0 -3.1295 6.1675 -1.1647 C 0 0 0 0 0 0 4.0448 -0.2049 -0.0384 C 0 0 0 0 0 0 5.1466 0.4565 -0.0447 N 0 0 0 0 0 0 6.3021 -0.2498 -0.0583 N 0 0 0 0 0 0 7.5197 0.3131 -0.0661 C 0 0 0 0 0 0 7.7042 1.5290 -0.0614 O 0 0 0 0 0 0 8.7057 -0.6516 -0.0815 C 0 0 0 0 0 0 10.0760 0.0687 -0.0918 C 0 0 0 0 0 0 11.2621 -0.8675 -0.1073 C 0 0 0 0 0 0 12.6509 -0.2927 -0.1185 C 0 0 0 0 0 0 12.8568 0.9196 -0.1156 O 0 0 0 0 0 0 13.6626 -1.1858 -0.1321 N 0 0 0 0 0 0 14.5984 -0.8195 -0.1398 H 0 0 0 0 0 0 13.5267 -2.5261 -0.1363 C 0 0 0 0 0 0 14.4837 -3.2885 -0.1488 O 0 0 0 0 0 0 12.2476 -2.9643 -0.1256 N 0 0 0 0 0 0 12.0808 -3.9614 -0.1280 H 0 0 0 0 0 0 11.1230 -2.1600 -0.1112 N 0 0 0 0 0 0 -0.3498 -2.2210 -0.9002 H 0 0 0 0 0 0 -0.3342 -2.2292 0.8814 H 0 0 0 0 0 0 -1.8587 -2.2470 0.0038 H 0 0 0 0 0 0 1.6607 -1.3954 -0.0234 H 0 0 0 0 0 0 3.5029 2.4905 -0.0204 H 0 0 0 0 0 0 1.3145 3.5577 0.0040 H 0 0 0 0 0 0 -0.7691 4.0637 0.9094 H 0 0 0 0 0 0 -0.7845 4.0723 -0.8603 H 0 0 0 0 0 0 -3.2295 3.5230 -0.8289 H 0 0 0 0 0 0 -3.2143 3.5145 0.9152 H 0 0 0 0 0 0 -3.0105 5.6256 2.2117 H 0 0 0 0 0 0 -3.4217 8.0730 2.2222 H 0 0 0 0 0 0 -3.6464 9.3111 0.0750 H 0 0 0 0 0 0 -3.4595 8.0939 -2.0877 H 0 0 0 0 0 0 -3.0484 5.6466 -2.1081 H 0 0 0 0 0 0 4.0602 -1.2961 -0.0440 H 0 0 0 0 0 0 6.2106 -1.2534 -0.0627 H 0 0 0 0 0 0 8.6294 -1.2962 0.7952 H 0 0 0 0 0 0 8.6125 -1.2889 -0.9618 H 0 0 0 0 0 0 10.1352 0.7273 -0.9599 H 0 0 0 0 0 0 10.1522 0.7199 0.7805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M END > ZINC00948184 > 3.36281 > 0.00012134 > 1 > ZINC00948184-224 $$$$ ZINC00948204 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1037 1.7962 -1.4377 C 0 0 0 0 0 0 1.0980 2.3545 -0.9600 C 0 0 0 0 0 0 2.2164 1.5284 -0.7298 C 0 0 0 0 0 0 2.1401 0.1426 -0.9823 C 0 0 0 0 0 0 0.9329 -0.4124 -1.4565 C 0 0 0 0 0 0 -0.1865 0.4122 -1.6823 C 0 0 0 0 0 0 3.3462 -0.7457 -0.7367 C 0 0 0 0 0 0 4.5345 -0.1564 -1.2477 O 0 0 0 0 0 0 5.5750 -1.0371 -1.4105 C 0 0 0 0 0 0 6.3258 -1.4203 -0.2833 C 0 0 0 0 0 0 7.4340 -2.2711 -0.4277 C 0 0 0 0 0 0 7.8040 -2.7413 -1.7026 C 0 0 0 0 0 0 8.9247 -3.5893 -1.8225 C 0 0 0 0 0 0 9.3137 -4.0776 -3.0827 C 0 0 0 0 0 0 8.5803 -3.7208 -4.2277 C 0 0 0 0 0 0 7.4609 -2.8742 -4.1147 C 0 0 0 0 0 0 7.0562 -2.3670 -2.8525 C 0 0 0 0 0 0 5.9278 -1.5108 -2.7019 C 0 0 0 0 0 0 5.1096 -1.0907 -3.8534 C 0 0 0 0 0 0 3.8681 -1.4132 -3.9245 N 0 0 0 0 0 0 3.1270 -0.8635 -4.9114 N 0 0 0 0 0 0 1.8053 -1.0585 -5.0273 C 0 0 0 0 0 0 1.1873 -1.9261 -4.4121 O 0 0 0 0 0 0 1.0508 -0.1267 -5.9703 C 0 0 0 0 0 0 -0.0359 0.6565 -5.2000 C 0 0 0 0 0 0 -0.8332 1.6168 -6.0478 C 0 0 0 0 0 0 -1.9211 2.4289 -5.4029 C 0 0 0 0 0 0 -2.1808 2.3399 -4.2033 O 0 0 0 0 0 0 -2.5960 3.2677 -6.2166 N 0 0 0 0 0 0 -3.3288 3.8183 -5.8048 H 0 0 0 0 0 0 -2.3730 3.4308 -7.5354 C 0 0 0 0 0 0 -3.0188 4.2096 -8.2237 O 0 0 0 0 0 0 -1.3769 2.6674 -8.0389 N 0 0 0 0 0 0 -1.1633 2.7423 -9.0243 H 0 0 0 0 0 0 -0.6099 1.7702 -7.3187 N 0 0 0 0 0 0 -0.9627 2.4263 -1.6220 H 0 0 0 0 0 0 1.1621 3.4160 -0.7707 H 0 0 0 0 0 0 3.1390 1.9574 -0.3665 H 0 0 0 0 0 0 0.8665 -1.4708 -1.6678 H 0 0 0 0 0 0 -1.1057 -0.0161 -2.0556 H 0 0 0 0 0 0 3.4499 -0.9061 0.3369 H 0 0 0 0 0 0 3.1749 -1.7234 -1.1920 H 0 0 0 0 0 0 6.0577 -1.0472 0.6942 H 0 0 0 0 0 0 8.0027 -2.5543 0.4461 H 0 0 0 0 0 0 9.4915 -3.8720 -0.9471 H 0 0 0 0 0 0 10.1716 -4.7288 -3.1696 H 0 0 0 0 0 0 8.8742 -4.1004 -5.1958 H 0 0 0 0 0 0 6.9199 -2.6322 -5.0171 H 0 0 0 0 0 0 5.5851 -0.4966 -4.6345 H 0 0 0 0 0 0 3.5842 -0.1560 -5.4643 H 0 0 0 0 0 0 1.7463 0.5582 -6.4568 H 0 0 0 0 0 0 0.5988 -0.7351 -6.7548 H 0 0 0 0 0 0 -0.7231 -0.0450 -4.7240 H 0 0 0 0 0 0 0.4318 1.2136 -4.3869 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC00948204 > 19.5035 > 9.13232e-05 > 1 > ZINC00948204-225 $$$$ ZINC00949961 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2487 -5.3696 -2.8655 C 0 0 0 0 0 0 0.4209 -4.6098 -1.8495 C 0 0 0 0 0 0 0.1462 -5.1821 -0.5904 C 0 0 0 0 0 0 -0.6246 -4.4771 0.3535 C 0 0 0 0 0 0 -1.1268 -3.1959 0.0400 C 0 0 0 0 0 0 -0.8556 -2.6245 -1.2214 C 0 0 0 0 0 0 -0.0833 -3.3309 -2.1630 C 0 0 0 0 0 0 -1.8869 -2.4807 0.9908 N 0 0 0 0 0 0 -1.5480 -1.3376 1.6175 C 0 0 0 0 0 0 -2.5504 -0.9276 2.4082 N 0 0 0 0 0 0 -3.5699 -1.8615 2.2805 N 0 0 0 0 0 0 -3.1268 -2.7723 1.4110 C 0 0 0 0 0 0 -4.0399 -4.1766 0.8535 S 0 0 0 0 0 0 -5.5820 -3.9144 1.7988 C 0 0 0 0 0 0 -6.6638 -4.9708 1.5689 C 0 0 0 0 0 0 -7.7487 -4.8409 2.1301 O 0 0 0 0 0 0 -6.3501 -5.9834 0.7416 N 0 0 0 0 0 0 -7.1260 -7.0999 0.3296 C 0 0 0 0 0 0 -8.2781 -7.5529 1.0158 C 0 0 0 0 0 0 -8.9857 -8.6799 0.5531 C 0 0 0 0 0 0 -8.5574 -9.3707 -0.6032 C 0 0 0 0 0 0 -7.3932 -8.9345 -1.2690 C 0 0 0 0 0 0 -6.6844 -7.8083 -0.8075 C 0 0 0 0 0 0 -9.2933 -10.5791 -1.1029 C 0 0 0 0 0 0 -8.7246 -11.4956 -1.6835 O 0 0 0 0 0 0 -10.6107 -10.5660 -0.9482 N 0 0 0 0 0 0 -0.2930 -0.5983 1.4801 C 0 0 0 0 0 0 0.9535 -1.2526 1.4183 C 0 0 0 0 0 0 2.1141 -0.4773 1.2724 C 0 0 0 0 0 0 2.0956 0.8656 1.1903 N 0 0 0 0 0 0 0.9062 1.4915 1.2610 C 0 0 0 0 0 0 -0.3102 0.8069 1.4011 C 0 0 0 0 0 0 0.6016 -5.9715 -3.5040 H 0 0 0 0 0 0 1.8143 -4.6848 -3.4982 H 0 0 0 0 0 0 1.9591 -6.0342 -2.3729 H 0 0 0 0 0 0 0.5247 -6.1639 -0.3437 H 0 0 0 0 0 0 -0.8285 -4.9240 1.3162 H 0 0 0 0 0 0 -1.2348 -1.6440 -1.4720 H 0 0 0 0 0 0 0.1199 -2.8862 -3.1269 H 0 0 0 0 0 0 -5.3513 -3.8912 2.8644 H 0 0 0 0 0 0 -5.9992 -2.9400 1.5417 H 0 0 0 0 0 0 -5.4347 -5.8953 0.3243 H 0 0 0 0 0 0 -8.6315 -7.0599 1.9090 H 0 0 0 0 0 0 -9.8502 -9.0149 1.1066 H 0 0 0 0 0 0 -7.0437 -9.4694 -2.1413 H 0 0 0 0 0 0 -5.7988 -7.4942 -1.3407 H 0 0 0 0 0 0 -11.0549 -9.7674 -0.5283 H 0 0 0 0 0 0 -11.1349 -11.3489 -1.3021 H 0 0 0 0 0 0 1.0297 -2.3272 1.4854 H 0 0 0 0 0 0 3.0845 -0.9486 1.2200 H 0 0 0 0 0 0 0.9250 2.5696 1.1994 H 0 0 0 0 0 0 -1.2429 1.3502 1.4558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00949961 > -57.2312 > 0.000106771 > 1 > ZINC00949961-226 $$$$ ZINC00953846 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6818 -6.9077 -1.3107 C 0 0 0 0 0 0 -3.7838 -6.2831 -0.6706 O 0 0 0 0 0 0 -3.6479 -4.9760 -0.2487 C 0 0 0 0 0 0 -2.4629 -4.2157 -0.4144 C 0 0 0 0 0 0 -2.3780 -2.8824 0.0373 C 0 0 0 0 0 0 -3.5034 -2.3059 0.6642 C 0 0 0 0 0 0 -4.6851 -3.0497 0.8349 C 0 0 0 0 0 0 -4.7676 -4.3883 0.3809 C 0 0 0 0 0 0 -5.8928 -5.1748 0.5140 O 0 0 0 0 0 0 -7.0335 -4.6366 1.1691 C 0 0 0 0 0 0 -8.1799 -5.6299 1.2563 C 0 0 0 0 0 0 -7.9826 -6.9966 0.9599 C 0 0 0 0 0 0 -9.0544 -7.9057 1.0563 C 0 0 0 0 0 0 -10.3282 -7.4547 1.4527 C 0 0 0 0 0 0 -10.5294 -6.0939 1.7539 C 0 0 0 0 0 0 -9.4574 -5.1848 1.6573 C 0 0 0 0 0 0 -1.1173 -2.1462 -0.1686 C 0 0 0 0 0 0 -0.8698 -0.8654 0.1728 C 0 0 0 0 0 0 0.4308 -0.2739 -0.0932 C 0 0 0 0 0 0 1.3765 -0.8621 -0.6146 O 0 0 0 0 0 0 0.4630 1.0149 0.2879 N 0 0 0 0 0 0 1.5393 1.9399 0.2111 C 0 0 0 0 0 0 1.2146 3.3150 0.1994 C 0 0 0 0 0 0 2.2326 4.2879 0.1436 C 0 0 0 0 0 0 3.5804 3.8868 0.1131 C 0 0 0 0 0 0 3.9209 2.5217 0.1385 C 0 0 0 0 0 0 2.9022 1.5492 0.1921 C 0 0 0 0 0 0 4.8586 5.1380 0.0321 S 0 0 0 0 0 0 4.5457 6.2185 0.9757 O 0 0 0 0 0 0 6.1706 4.4786 0.0285 O 0 0 0 0 0 0 4.6498 5.7776 -1.5272 N 0 0 0 0 0 0 -1.8152 -6.9619 -0.6504 H 0 0 0 0 0 0 -2.9547 -7.9280 -1.5794 H 0 0 0 0 0 0 -2.4070 -6.3878 -2.2294 H 0 0 0 0 0 0 -1.5966 -4.6449 -0.8926 H 0 0 0 0 0 0 -3.4839 -1.2904 1.0259 H 0 0 0 0 0 0 -5.5185 -2.5666 1.3197 H 0 0 0 0 0 0 -6.7734 -4.3345 2.1847 H 0 0 0 0 0 0 -7.3861 -3.7554 0.6308 H 0 0 0 0 0 0 -7.0082 -7.3527 0.6560 H 0 0 0 0 0 0 -8.8969 -8.9494 0.8257 H 0 0 0 0 0 0 -11.1496 -8.1528 1.5262 H 0 0 0 0 0 0 -11.5061 -5.7476 2.0595 H 0 0 0 0 0 0 -9.6179 -4.1426 1.8913 H 0 0 0 0 0 0 -0.3239 -2.7108 -0.6420 H 0 0 0 0 0 0 -1.6364 -0.2738 0.6461 H 0 0 0 0 0 0 -0.4104 1.3876 0.6205 H 0 0 0 0 0 0 0.1841 3.6385 0.2237 H 0 0 0 0 0 0 1.9948 5.3419 0.1265 H 0 0 0 0 0 0 4.9595 2.2246 0.1221 H 0 0 0 0 0 0 3.1899 0.5084 0.2258 H 0 0 0 0 0 0 5.0092 5.1069 -2.2026 H 0 0 0 0 0 0 5.1703 6.6503 -1.5808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00953846 > -4.81088 > 0.000135767 > 1 > ZINC00953846-227 $$$$ ZINC00955047 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.1045 5.9086 0.2323 C 0 0 0 0 0 0 -7.1937 4.8118 -0.6466 C 0 0 0 0 0 0 -6.1016 3.9333 -0.7906 C 0 0 0 0 0 0 -4.9133 4.1504 -0.0613 C 0 0 0 0 0 0 -4.8321 5.2463 0.8246 C 0 0 0 0 0 0 -5.9238 6.1250 0.9689 C 0 0 0 0 0 0 -3.7486 3.1870 -0.2066 C 0 0 0 0 0 0 -2.4987 3.8082 0.0681 O 0 0 0 0 0 0 -1.3552 3.0454 -0.0196 C 0 0 0 0 0 0 -1.3328 1.6694 -0.3526 C 0 0 0 0 0 0 -0.1108 0.9721 -0.4171 C 0 0 0 0 0 0 1.1115 1.6244 -0.1533 C 0 0 0 0 0 0 1.0867 2.9977 0.1792 C 0 0 0 0 0 0 -0.1347 3.6954 0.2439 C 0 0 0 0 0 0 2.3597 0.8452 -0.2351 C 0 0 0 0 0 0 3.6076 1.3036 -0.0095 C 0 0 0 0 0 0 4.7499 0.4133 -0.1298 C 0 0 0 0 0 0 4.6827 -0.7745 -0.4393 O 0 0 0 0 0 0 5.8944 1.0591 0.1558 N 0 0 0 0 0 0 7.2317 0.5740 0.1595 C 0 0 0 0 0 0 8.1973 1.3594 0.8289 C 0 0 0 0 0 0 9.5470 0.9563 0.8655 C 0 0 0 0 0 0 9.9370 -0.2348 0.2276 C 0 0 0 0 0 0 8.9913 -1.0222 -0.4544 C 0 0 0 0 0 0 7.6418 -0.6174 -0.4921 C 0 0 0 0 0 0 11.6594 -0.7222 0.2732 S 0 0 0 0 0 0 12.1664 -0.6041 1.6459 O 0 0 0 0 0 0 11.8250 -1.9576 -0.5032 O 0 0 0 0 0 0 12.4135 0.5027 -0.6301 N 0 0 0 0 0 0 -7.9417 6.5826 0.3431 H 0 0 0 0 0 0 -8.1003 4.6438 -1.2097 H 0 0 0 0 0 0 -6.1783 3.0923 -1.4643 H 0 0 0 0 0 0 -3.9296 5.4153 1.3945 H 0 0 0 0 0 0 -5.8545 6.9643 1.6456 H 0 0 0 0 0 0 -3.7463 2.7906 -1.2233 H 0 0 0 0 0 0 -3.9146 2.3565 0.4812 H 0 0 0 0 0 0 -2.2386 1.1224 -0.5631 H 0 0 0 0 0 0 -0.1192 -0.0776 -0.6729 H 0 0 0 0 0 0 1.9942 3.5406 0.3889 H 0 0 0 0 0 0 -0.1388 4.7450 0.4986 H 0 0 0 0 0 0 2.2376 -0.1961 -0.5050 H 0 0 0 0 0 0 3.7626 2.3354 0.2609 H 0 0 0 0 0 0 5.7790 2.0129 0.4543 H 0 0 0 0 0 0 7.9136 2.2748 1.3276 H 0 0 0 0 0 0 10.2909 1.5476 1.3801 H 0 0 0 0 0 0 9.3023 -1.9328 -0.9459 H 0 0 0 0 0 0 6.9432 -1.2382 -1.0332 H 0 0 0 0 0 0 13.4139 0.4524 -0.4507 H 0 0 0 0 0 0 12.2204 0.3413 -1.6158 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00955047 > -10.5769 > 0.000101529 > 1 > ZINC00955047-228 $$$$ ZINC00958352 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.6298 -1.9943 -3.5511 C 0 0 0 0 0 0 2.1122 -1.2285 -2.3327 C 0 0 0 0 0 0 0.7347 -1.5308 -2.1711 O 0 0 0 0 0 0 0.0709 -0.9860 -1.0922 C 0 0 0 0 0 0 0.6079 -0.0025 -0.2261 C 0 0 0 0 0 0 -0.1542 0.4884 0.8560 C 0 0 0 0 0 0 -1.4571 -0.0044 1.0801 C 0 0 0 0 0 0 -1.9970 -0.9802 0.2210 C 0 0 0 0 0 0 -1.2330 -1.4605 -0.8574 C 0 0 0 0 0 0 -1.7339 -2.4077 -1.6946 O 0 0 0 0 0 0 0.4337 1.4860 1.7641 C 0 0 0 0 0 0 0.9545 1.2031 2.9085 N 0 0 0 0 0 0 0.9096 -0.0831 3.3351 N 0 0 0 0 0 0 1.7613 -0.6318 4.2126 C 0 0 0 0 0 0 2.6232 -0.0094 4.8262 O 0 0 0 0 0 0 1.6754 -2.1495 4.3505 C 0 0 0 0 0 0 1.9442 -2.7877 3.0511 N 0 0 0 0 0 0 3.3026 -2.9100 2.6588 C 0 0 0 0 0 0 3.7159 -3.4446 1.5426 N 0 0 0 0 0 0 2.6913 -3.9034 0.7436 C 0 0 0 0 0 0 1.3493 -3.8547 1.0001 C 0 0 0 0 0 0 0.9232 -3.2348 2.2763 C 0 0 0 0 0 0 -0.2633 -3.0782 2.5697 O 0 0 0 0 0 0 0.5355 -4.3956 -0.0341 C 0 0 0 0 0 0 1.2720 -4.8569 -1.0992 C 0 0 0 0 0 0 2.9904 -4.6427 -0.8045 S 0 0 0 0 0 0 0.7943 -5.4432 -2.3564 C 0 0 0 0 0 0 -0.5916 -5.4884 -2.6372 C 0 0 0 0 0 0 -1.0728 -6.0341 -3.8430 C 0 0 0 0 0 0 -0.1720 -6.5499 -4.7916 C 0 0 0 0 0 0 1.2090 -6.5192 -4.5280 C 0 0 0 0 0 0 1.6861 -5.9716 -3.3209 C 0 0 0 0 0 0 3.6916 -1.8057 -3.7088 H 0 0 0 0 0 0 2.4967 -3.0682 -3.4236 H 0 0 0 0 0 0 2.0971 -1.6978 -4.4547 H 0 0 0 0 0 0 2.2541 -0.1584 -2.4899 H 0 0 0 0 0 0 2.6728 -1.5224 -1.4435 H 0 0 0 0 0 0 1.6060 0.3828 -0.3701 H 0 0 0 0 0 0 -2.0446 0.3592 1.9114 H 0 0 0 0 0 0 -2.9926 -1.3641 0.3901 H 0 0 0 0 0 0 -1.0739 -2.5973 -2.3508 H 0 0 0 0 0 0 0.4518 2.5235 1.4284 H 0 0 0 0 0 0 0.2505 -0.6805 2.8516 H 0 0 0 0 0 0 2.3977 -2.4839 5.0973 H 0 0 0 0 0 0 0.6975 -2.4152 4.7559 H 0 0 0 0 0 0 4.0084 -2.5031 3.3859 H 0 0 0 0 0 0 -0.5421 -4.4018 0.0453 H 0 0 0 0 0 0 -1.3080 -5.1014 -1.9284 H 0 0 0 0 0 0 -2.1354 -6.0567 -4.0373 H 0 0 0 0 0 0 -0.5395 -6.9703 -5.7170 H 0 0 0 0 0 0 1.9058 -6.9171 -5.2513 H 0 0 0 0 0 0 2.7517 -5.9666 -3.1511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00958352 > -19.2316 > 8.72447e-05 > 1 > ZINC00958352-229 $$$$ ZINC00958353 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2951 -12.0689 5.4739 C 0 0 0 0 0 0 1.9906 -10.8110 4.9512 C 0 0 0 0 0 0 3.0076 -10.4484 5.8733 O 0 0 0 0 0 0 3.7675 -9.3284 5.6024 C 0 0 0 0 0 0 3.6152 -8.5068 4.4577 C 0 0 0 0 0 0 4.4422 -7.3770 4.2654 C 0 0 0 0 0 0 5.4297 -7.0691 5.2298 C 0 0 0 0 0 0 5.5871 -7.8805 6.3686 C 0 0 0 0 0 0 4.7583 -9.0012 6.5472 C 0 0 0 0 0 0 4.8987 -9.7948 7.6428 O 0 0 0 0 0 0 4.2548 -6.5474 3.0642 C 0 0 0 0 0 0 4.9701 -5.5049 2.8340 N 0 0 0 0 0 0 4.7141 -4.8145 1.6984 N 0 0 0 0 0 0 5.3353 -3.6759 1.3601 C 0 0 0 0 0 0 6.1991 -3.1294 2.0423 O 0 0 0 0 0 0 4.9012 -3.0330 0.0476 C 0 0 0 0 0 0 3.9197 -1.9690 0.3018 N 0 0 0 0 0 0 4.4114 -0.7196 0.7643 C 0 0 0 0 0 0 3.6837 0.3438 0.9692 N 0 0 0 0 0 0 2.3459 0.1514 0.7017 C 0 0 0 0 0 0 1.7393 -0.9954 0.2673 C 0 0 0 0 0 0 2.6027 -2.1820 0.0521 C 0 0 0 0 0 0 2.1480 -3.2711 -0.3083 O 0 0 0 0 0 0 0.3321 -0.8777 0.0825 C 0 0 0 0 0 0 -0.1325 0.3809 0.3794 C 0 0 0 0 0 0 1.1763 1.4281 0.8984 S 0 0 0 0 0 0 -1.5053 0.8858 0.3230 C 0 0 0 0 0 0 -2.5942 -0.0134 0.3865 C 0 0 0 0 0 0 -3.9225 0.4519 0.3255 C 0 0 0 0 0 0 -4.1810 1.8287 0.1956 C 0 0 0 0 0 0 -3.1081 2.7360 0.1261 C 0 0 0 0 0 0 -1.7813 2.2665 0.1882 C 0 0 0 0 0 0 0.8476 -11.8902 6.4519 H 0 0 0 0 0 0 0.5027 -12.3873 4.7965 H 0 0 0 0 0 0 2.0015 -12.8932 5.5738 H 0 0 0 0 0 0 1.2624 -10.0047 4.8498 H 0 0 0 0 0 0 2.4205 -11.0113 3.9685 H 0 0 0 0 0 0 2.8655 -8.7301 3.7148 H 0 0 0 0 0 0 6.0732 -6.2092 5.1039 H 0 0 0 0 0 0 6.3421 -7.6435 7.1041 H 0 0 0 0 0 0 4.2590 -10.4924 7.5933 H 0 0 0 0 0 0 3.4764 -6.8441 2.3589 H 0 0 0 0 0 0 3.9823 -5.1805 1.1061 H 0 0 0 0 0 0 4.5322 -3.7951 -0.6410 H 0 0 0 0 0 0 5.7843 -2.6170 -0.4402 H 0 0 0 0 0 0 5.4891 -0.7079 0.9393 H 0 0 0 0 0 0 -0.2677 -1.7081 -0.2600 H 0 0 0 0 0 0 -2.4166 -1.0729 0.4924 H 0 0 0 0 0 0 -4.7427 -0.2491 0.3798 H 0 0 0 0 0 0 -5.1991 2.1879 0.1485 H 0 0 0 0 0 0 -3.3005 3.7940 0.0233 H 0 0 0 0 0 0 -0.9756 2.9823 0.1238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00958353 > -18.6097 > 9.44385e-05 > 1 > ZINC00958353-230 $$$$ ZINC00958391 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.7770 0.7281 -6.2744 C 0 0 0 0 0 0 4.1083 0.9117 -5.8528 C 0 0 0 0 0 0 4.5338 0.3889 -4.6157 C 0 0 0 0 0 0 3.6298 -0.3135 -3.7925 C 0 0 0 0 0 0 2.2995 -0.5020 -4.2224 C 0 0 0 0 0 0 1.8727 0.0201 -5.4592 C 0 0 0 0 0 0 4.0859 -0.8702 -2.5206 C 0 0 0 0 0 0 5.0001 -1.8855 -2.3938 C 0 0 0 0 0 0 5.3018 -2.3085 -0.7319 S 0 0 0 0 0 0 4.1892 -1.0888 -0.1815 C 0 0 0 0 0 0 3.6330 -0.4092 -1.2369 C 0 0 0 0 0 0 2.6734 0.6829 -0.8871 C 0 0 0 0 0 0 2.0712 1.3543 -1.7291 O 0 0 0 0 0 0 2.4901 0.8694 0.4446 N 0 0 0 0 0 0 3.1208 0.0594 1.4201 C 0 0 0 0 0 0 3.9622 -0.9016 1.1639 N 0 0 0 0 0 0 1.6478 1.9729 0.9263 C 0 0 0 0 0 0 0.2669 1.4435 1.2913 C 0 0 0 0 0 0 0.0629 1.0013 2.4193 O 0 0 0 0 0 0 -0.6532 1.4690 0.3173 N 0 0 0 0 0 0 -1.9169 1.0128 0.4684 N 0 0 0 0 0 0 -2.6846 1.0361 -0.5624 C 0 0 0 0 0 0 -4.0862 0.5646 -0.5353 C 0 0 0 0 0 0 -4.8195 0.6554 -1.7404 C 0 0 0 0 0 0 -6.1598 0.2300 -1.8071 C 0 0 0 0 0 0 -6.7888 -0.2945 -0.6656 C 0 0 0 0 0 0 -6.0736 -0.3926 0.5431 C 0 0 0 0 0 0 -4.7310 0.0312 0.6178 C 0 0 0 0 0 0 -4.0988 -0.0946 1.8240 O 0 0 0 0 0 0 -8.0875 -0.7030 -0.7434 O 0 0 0 0 0 0 2.4502 1.1294 -7.2229 H 0 0 0 0 0 0 4.8034 1.4534 -6.4775 H 0 0 0 0 0 0 5.5555 0.5306 -4.2944 H 0 0 0 0 0 0 1.6047 -1.0454 -3.5990 H 0 0 0 0 0 0 0.8518 -0.1231 -5.7818 H 0 0 0 0 0 0 5.5064 -2.4195 -3.1842 H 0 0 0 0 0 0 2.8456 0.3105 2.4465 H 0 0 0 0 0 0 1.5607 2.7867 0.2040 H 0 0 0 0 0 0 2.0901 2.4306 1.8129 H 0 0 0 0 0 0 -0.3974 1.8032 -0.6029 H 0 0 0 0 0 0 -2.3029 1.4168 -1.5115 H 0 0 0 0 0 0 -4.3596 1.0546 -2.6325 H 0 0 0 0 0 0 -6.7075 0.3058 -2.7357 H 0 0 0 0 0 0 -6.5443 -0.7941 1.4283 H 0 0 0 0 0 0 -3.1968 0.2114 1.7855 H 0 0 0 0 0 0 -8.4292 -1.0437 0.0695 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00958391 > -2.58412 > 0.000131941 > 1 > ZINC00958391-231 $$$$ ZINC00959978 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.4836 13.3890 -4.7127 C 0 0 0 0 0 0 7.3669 14.2407 -4.8175 C 0 0 0 0 0 0 6.5426 14.4632 -3.6974 C 0 0 0 0 0 0 6.8348 13.8371 -2.4678 C 0 0 0 0 0 0 7.9503 12.9797 -2.3674 C 0 0 0 0 0 0 8.7743 12.7575 -3.4877 C 0 0 0 0 0 0 5.9334 14.0602 -1.2652 C 0 0 0 0 0 0 4.8360 13.0932 -1.2041 N 0 0 0 0 0 0 4.9545 11.8691 -0.6648 C 0 0 0 0 0 0 5.9247 11.4225 -0.0520 O 0 0 0 0 0 0 3.7222 11.1769 -0.9521 C 0 0 0 0 0 0 2.9642 11.9961 -1.6917 C 0 0 0 0 0 0 3.6756 13.2413 -1.8666 C 0 0 0 0 0 0 3.3166 14.2423 -2.4887 O 0 0 0 0 0 0 1.4343 11.6405 -2.4172 Cl 0 0 0 0 0 0 3.5443 9.8619 -0.5268 N 0 0 0 0 0 0 2.4217 9.2448 -0.1090 C 0 0 0 0 0 0 1.2856 9.9529 0.3425 C 0 0 0 0 0 0 0.1497 9.2593 0.8004 C 0 0 0 0 0 0 0.1396 7.8517 0.8150 C 0 0 0 0 0 0 1.2705 7.1304 0.3670 C 0 0 0 0 0 0 2.4107 7.8366 -0.0728 C 0 0 0 0 0 0 1.2960 5.6307 0.3934 C 0 0 0 0 0 0 2.3462 5.0328 0.6186 O 0 0 0 0 0 0 0.1289 5.0477 0.0714 N 0 0 0 0 0 0 -0.2093 3.6667 0.0157 C 0 0 0 0 0 0 -1.4043 3.3222 -0.6527 C 0 0 0 0 0 0 -1.8149 1.9778 -0.7359 C 0 0 0 0 0 0 -1.0368 0.9646 -0.1462 C 0 0 0 0 0 0 0.1511 1.2954 0.5298 C 0 0 0 0 0 0 0.5635 2.6407 0.6161 C 0 0 0 0 0 0 0.8950 0.3053 1.1009 O 0 0 0 0 0 0 9.1156 13.2182 -5.5721 H 0 0 0 0 0 0 7.1404 14.7226 -5.7576 H 0 0 0 0 0 0 5.6820 15.1120 -3.7859 H 0 0 0 0 0 0 8.1734 12.4858 -1.4317 H 0 0 0 0 0 0 9.6283 12.1008 -3.4071 H 0 0 0 0 0 0 5.5371 15.0770 -1.2955 H 0 0 0 0 0 0 6.5300 14.0074 -0.3525 H 0 0 0 0 0 0 4.4098 9.3970 -0.2754 H 0 0 0 0 0 0 1.2754 11.0321 0.3617 H 0 0 0 0 0 0 -0.7102 9.8111 1.1519 H 0 0 0 0 0 0 -0.7329 7.3371 1.1920 H 0 0 0 0 0 0 3.2792 7.2793 -0.3970 H 0 0 0 0 0 0 -0.5925 5.6924 -0.2062 H 0 0 0 0 0 0 -2.0166 4.0835 -1.1143 H 0 0 0 0 0 0 -2.7276 1.7205 -1.2533 H 0 0 0 0 0 0 -1.3508 -0.0675 -0.2104 H 0 0 0 0 0 0 1.4710 2.8702 1.1527 H 0 0 0 0 0 0 1.6989 0.6139 1.4909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC00959978 > 16.9606 > 8.21642e-05 > 1 > ZINC00959978-232 $$$$ ZINC00971866 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.4626 -2.5568 -1.0206 C 0 0 0 0 0 0 -4.1250 -1.8587 -0.8377 C 0 0 0 0 0 0 -3.1837 -2.4154 0.0542 C 0 0 0 0 0 0 -1.9352 -1.7956 0.2536 C 0 0 0 0 0 0 -1.5990 -0.6057 -0.4262 C 0 0 0 0 0 0 -2.5379 -0.0553 -1.3239 C 0 0 0 0 0 0 -3.7917 -0.6658 -1.5301 C 0 0 0 0 0 0 -4.9183 0.1210 -2.6992 S 0 0 0 0 0 0 -6.2806 0.1479 -2.1516 O 0 0 0 0 0 0 -4.2894 1.3472 -3.2070 O 0 0 0 0 0 0 -4.9328 -0.9626 -4.0080 N 0 0 0 0 0 0 -0.2871 0.0350 -0.2164 C 0 0 0 0 0 0 -0.1127 1.3475 0.2947 C 0 0 0 0 0 0 -1.1959 2.1703 0.6935 C 0 0 0 0 0 0 -0.9570 3.4650 1.1942 C 0 0 0 0 0 0 0.3609 3.9459 1.3089 C 0 0 0 0 0 0 1.4466 3.1348 0.9233 C 0 0 0 0 0 0 1.2153 1.8314 0.4124 C 0 0 0 0 0 0 2.2642 0.9645 0.0103 C 0 0 0 0 0 0 2.0184 -0.2817 -0.4556 N 0 0 0 0 0 0 0.7680 -0.7385 -0.5644 N 0 0 0 0 0 0 3.5494 1.3698 0.0670 N 0 0 0 0 0 0 4.7383 0.8295 -0.2608 C 0 0 0 0 0 0 5.0569 -0.5069 0.0621 C 0 0 0 0 0 0 6.3149 -1.0423 -0.2763 C 0 0 0 0 0 0 7.2737 -0.2476 -0.9463 C 0 0 0 0 0 0 6.9615 1.0966 -1.2423 C 0 0 0 0 0 0 5.7025 1.6312 -0.9049 C 0 0 0 0 0 0 8.6232 -0.7974 -1.3080 C 0 0 0 0 0 0 9.6214 -0.0807 -1.3296 O 0 0 0 0 0 0 8.6426 -2.0857 -1.6659 N 0 0 0 0 0 0 9.8443 -2.7912 -2.0866 C 0 0 0 0 0 0 -5.6776 -2.7260 -2.0754 H 0 0 0 0 0 0 -5.4766 -3.5275 -0.5246 H 0 0 0 0 0 0 -6.2675 -1.9559 -0.5963 H 0 0 0 0 0 0 -3.4111 -3.3254 0.5911 H 0 0 0 0 0 0 -1.2194 -2.2382 0.9327 H 0 0 0 0 0 0 -2.2893 0.8478 -1.8622 H 0 0 0 0 0 0 -5.7047 -0.7078 -4.6199 H 0 0 0 0 0 0 -4.0460 -0.8887 -4.5012 H 0 0 0 0 0 0 -2.2133 1.8149 0.6268 H 0 0 0 0 0 0 -1.7858 4.0904 1.4971 H 0 0 0 0 0 0 0.5367 4.9382 1.7015 H 0 0 0 0 0 0 2.4467 3.5186 1.0414 H 0 0 0 0 0 0 3.5970 2.3638 0.1985 H 0 0 0 0 0 0 4.3372 -1.1294 0.5742 H 0 0 0 0 0 0 6.5352 -2.0639 -0.0050 H 0 0 0 0 0 0 7.6937 1.7200 -1.7363 H 0 0 0 0 0 0 5.4880 2.6600 -1.1537 H 0 0 0 0 0 0 7.7630 -2.5775 -1.6737 H 0 0 0 0 0 0 10.5973 -2.7747 -1.2970 H 0 0 0 0 0 0 9.6144 -3.8306 -2.3204 H 0 0 0 0 0 0 10.2727 -2.3255 -2.9755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00971866 > 12.1062 > 7.01238e-05 > 1 > ZINC00971866-233 $$$$ ZINC00974320 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9260 -1.2306 2.4351 C 0 0 0 0 0 0 4.2781 -0.6514 2.0527 C 0 0 0 0 0 0 5.4432 -1.3019 2.5088 C 0 0 0 0 0 0 6.7149 -0.7814 2.2095 C 0 0 0 0 0 0 6.8320 0.3989 1.4544 C 0 0 0 0 0 0 5.6788 1.0601 0.9848 C 0 0 0 0 0 0 4.3973 0.5253 1.2670 C 0 0 0 0 0 0 3.2621 1.2340 0.8066 N 0 0 0 0 0 0 2.3969 0.8165 -0.1303 C 0 0 0 0 0 0 2.3830 -0.3272 -0.5946 O 0 0 0 0 0 0 1.3800 1.8558 -0.6353 C 0 0 1 0 0 0 0.8224 2.2391 0.2221 H 0 0 0 0 0 0 2.1839 2.9334 -1.2990 C 0 0 0 0 0 0 2.8259 2.7461 -2.5497 C 0 0 0 0 0 0 3.5998 3.7629 -3.1414 C 0 0 0 0 0 0 3.7449 5.0012 -2.4913 C 0 0 0 0 0 0 3.1087 5.2162 -1.2578 C 0 0 0 0 0 0 2.3357 4.1943 -0.6746 C 0 0 0 0 0 0 4.4957 5.9945 -3.0443 O 0 0 0 0 0 0 0.4921 1.2313 -1.6035 N 0 0 0 0 0 0 -0.8389 1.2933 -1.5764 C 0 0 0 0 0 0 -1.4640 2.0642 -0.8523 O 0 0 0 0 0 0 -1.5424 0.3816 -2.5400 C 0 0 0 0 0 0 -1.0340 -0.9054 -2.8308 C 0 0 0 0 0 0 -1.7162 -1.7580 -3.7220 C 0 0 0 0 0 0 -2.9226 -1.3404 -4.3343 C 0 0 0 0 0 0 -3.4381 -0.0617 -4.0236 C 0 0 0 0 0 0 -2.7561 0.7892 -3.1319 C 0 0 0 0 0 0 -3.6309 -2.1780 -5.2367 N 0 0 0 0 0 0 -3.1144 -3.2321 -5.8749 C 0 0 0 0 0 0 -4.0183 -3.7902 -6.6672 N 0 0 0 0 0 0 -5.1439 -2.9979 -6.4822 N 0 0 0 0 0 0 -4.9163 -2.0298 -5.6368 N 0 0 0 0 0 0 5.8347 2.3304 0.1638 C 0 0 0 0 0 0 2.5200 -1.8159 1.6100 H 0 0 0 0 0 0 3.0095 -1.8852 3.3026 H 0 0 0 0 0 0 2.2159 -0.4429 2.6854 H 0 0 0 0 0 0 5.3670 -2.2040 3.0984 H 0 0 0 0 0 0 7.6018 -1.2859 2.5647 H 0 0 0 0 0 0 7.8147 0.7911 1.2362 H 0 0 0 0 0 0 3.2517 2.2238 0.9945 H 0 0 0 0 0 0 2.7379 1.7993 -3.0629 H 0 0 0 0 0 0 4.0792 3.5784 -4.0916 H 0 0 0 0 0 0 3.2096 6.1704 -0.7604 H 0 0 0 0 0 0 1.8483 4.3918 0.2695 H 0 0 0 0 0 0 4.8371 5.7875 -3.9004 H 0 0 0 0 0 0 0.9205 0.5220 -2.1768 H 0 0 0 0 0 0 -0.1266 -1.2572 -2.3589 H 0 0 0 0 0 0 -1.3039 -2.7383 -3.9074 H 0 0 0 0 0 0 -4.3643 0.2748 -4.4684 H 0 0 0 0 0 0 -3.1673 1.7623 -2.8991 H 0 0 0 0 0 0 -2.1002 -3.5895 -5.7846 H 0 0 0 0 0 0 5.3645 3.1752 0.6672 H 0 0 0 0 0 0 6.8847 2.5776 0.0063 H 0 0 0 0 0 0 5.3714 2.2101 -0.8160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC00974320 > 11_R_20_9_13_12 > -9.77796 > 0.000142279 > 1 > 11_R_20_9_13_12 > 11_R_20_9_13_12 > ZINC00974320-234 $$$$ ZINC00974321 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.1720 3.4855 -2.1337 C 0 0 0 0 0 0 -1.6259 4.1433 -0.8773 C 0 0 0 0 0 0 -1.6869 5.5481 -0.7705 C 0 0 0 0 0 0 -1.2239 6.1965 0.3883 C 0 0 0 0 0 0 -0.6994 5.4436 1.4536 C 0 0 0 0 0 0 -0.6254 4.0387 1.3630 C 0 0 0 0 0 0 -1.0722 3.3851 0.1880 C 0 0 0 0 0 0 -1.0143 1.9717 0.1448 N 0 0 0 0 0 0 -0.2213 1.2378 -0.6511 C 0 0 0 0 0 0 0.4542 1.7079 -1.5708 O 0 0 0 0 0 0 -0.1753 -0.2750 -0.3679 C 0 0 2 0 0 0 -1.1866 -0.6729 -0.4767 H 0 0 0 0 0 0 0.3322 -0.4317 1.0341 C 0 0 0 0 0 0 1.6678 -0.1250 1.3987 C 0 0 0 0 0 0 2.1163 -0.2570 2.7264 C 0 0 0 0 0 0 1.2385 -0.7130 3.7234 C 0 0 0 0 0 0 -0.0872 -1.0388 3.3860 C 0 0 0 0 0 0 -0.5284 -0.8988 2.0559 C 0 0 0 0 0 0 1.6810 -0.8357 5.0063 O 0 0 0 0 0 0 0.7432 -0.9159 -1.2956 N 0 0 0 0 0 0 0.4656 -1.9949 -2.0269 C 0 0 0 0 0 0 -0.5253 -2.6979 -1.8425 O 0 0 0 0 0 0 1.4827 -2.3368 -3.0772 C 0 0 0 0 0 0 2.1693 -1.3237 -3.7855 C 0 0 0 0 0 0 3.1069 -1.6598 -4.7827 C 0 0 0 0 0 0 3.3700 -3.0157 -5.0936 C 0 0 0 0 0 0 2.6652 -4.0243 -4.3984 C 0 0 0 0 0 0 1.7278 -3.6874 -3.4024 C 0 0 0 0 0 0 4.3092 -3.3832 -6.0934 N 0 0 0 0 0 0 5.2787 -2.5941 -6.5650 C 0 0 0 0 0 0 6.0062 -3.2340 -7.4693 N 0 0 0 0 0 0 5.4214 -4.4926 -7.5232 N 0 0 0 0 0 0 4.4144 -4.5904 -6.6985 N 0 0 0 0 0 0 -0.0435 3.2504 2.5257 C 0 0 0 0 0 0 -2.7246 2.5772 -1.8948 H 0 0 0 0 0 0 -2.8506 4.1530 -2.6648 H 0 0 0 0 0 0 -1.3560 3.2287 -2.8093 H 0 0 0 0 0 0 -2.0957 6.1378 -1.5782 H 0 0 0 0 0 0 -1.2752 7.2733 0.4613 H 0 0 0 0 0 0 -0.3504 5.9539 2.3396 H 0 0 0 0 0 0 -1.3957 1.4867 0.9411 H 0 0 0 0 0 0 2.3627 0.2325 0.6524 H 0 0 0 0 0 0 3.1371 -0.0093 2.9800 H 0 0 0 0 0 0 -0.7743 -1.3998 4.1373 H 0 0 0 0 0 0 -1.5486 -1.1653 1.8185 H 0 0 0 0 0 0 1.0507 -1.2172 5.5974 H 0 0 0 0 0 0 1.5431 -0.3612 -1.5558 H 0 0 0 0 0 0 1.9698 -0.2801 -3.5831 H 0 0 0 0 0 0 3.6004 -0.8582 -5.3113 H 0 0 0 0 0 0 2.8397 -5.0665 -4.6271 H 0 0 0 0 0 0 1.1919 -4.4708 -2.8838 H 0 0 0 0 0 0 5.4707 -1.5780 -6.2565 H 0 0 0 0 0 0 0.8341 2.6898 2.2022 H 0 0 0 0 0 0 0.2641 3.9073 3.3395 H 0 0 0 0 0 0 -0.7762 2.5476 2.9221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC00974321 > 11_S_20_9_13_12 > -9.63016 > 9.13155e-05 > 1 > 11_S_20_9_13_12 > 11_S_20_9_13_12 > ZINC00974321-235 $$$$ ZINC00986521 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1198 5.3355 -11.9686 C 0 0 0 0 0 0 -1.4026 4.7918 -12.1766 C 0 0 0 0 0 0 -1.7462 3.5550 -11.5960 C 0 0 0 0 0 0 -0.8119 2.8606 -10.8022 C 0 0 0 0 0 0 0.4753 3.4040 -10.6016 C 0 0 0 0 0 0 0.8197 4.6407 -11.1819 C 0 0 0 0 0 0 -1.1632 1.6559 -10.2500 O 0 0 0 0 0 0 -1.1335 1.5489 -8.8833 C 0 0 0 0 0 0 -1.8609 2.4375 -8.0634 C 0 0 0 0 0 0 -1.8213 2.3024 -6.6624 C 0 0 0 0 0 0 -1.0725 1.2605 -6.0687 C 0 0 0 0 0 0 -0.3344 0.3833 -6.8904 C 0 0 0 0 0 0 -0.3742 0.5212 -8.2915 C 0 0 0 0 0 0 -0.9587 1.1181 -4.6595 N 0 0 0 0 0 0 -1.9453 1.0787 -3.7254 C 0 0 0 0 0 0 -3.5929 1.0701 -4.0091 S 0 0 0 0 0 0 -1.3742 1.0137 -2.4965 N 0 0 0 0 0 0 -2.1206 0.9302 -1.2410 C 0 0 0 0 0 0 -1.1707 0.8709 -0.0376 C 0 0 0 0 0 0 -1.9255 0.7848 1.2746 C 0 0 0 0 0 0 -2.2866 1.9645 1.9618 C 0 0 0 0 0 0 -2.9920 1.8845 3.1793 C 0 0 0 0 0 0 -3.3387 0.6248 3.7029 C 0 0 0 0 0 0 -2.9816 -0.5567 3.0250 C 0 0 0 0 0 0 -2.2759 -0.4753 1.8076 C 0 0 0 0 0 0 -4.2131 0.5364 5.2631 S 0 0 0 0 0 0 -5.4848 1.2618 5.1566 O 0 0 0 0 0 0 -4.1582 -0.8456 5.7573 O 0 0 0 0 0 0 -3.2218 1.4436 6.3033 N 0 0 0 0 0 0 0.1439 6.2838 -12.4146 H 0 0 0 0 0 0 -2.1234 5.3216 -12.7824 H 0 0 0 0 0 0 -2.7288 3.1359 -11.7561 H 0 0 0 0 0 0 1.1969 2.8708 -10.0004 H 0 0 0 0 0 0 1.8048 5.0549 -11.0243 H 0 0 0 0 0 0 -2.4486 3.2267 -8.5088 H 0 0 0 0 0 0 -2.3748 2.9998 -6.0502 H 0 0 0 0 0 0 0.2548 -0.4106 -6.4560 H 0 0 0 0 0 0 0.1787 -0.1624 -8.9187 H 0 0 0 0 0 0 -0.0251 0.9292 -4.3372 H 0 0 0 0 0 0 -0.3709 1.0453 -2.4252 H 0 0 0 0 0 0 -2.7579 0.0441 -1.2539 H 0 0 0 0 0 0 -2.7793 1.7959 -1.1505 H 0 0 0 0 0 0 -0.5086 0.0078 -0.1211 H 0 0 0 0 0 0 -0.5291 1.7531 -0.0189 H 0 0 0 0 0 0 -2.0293 2.9338 1.5587 H 0 0 0 0 0 0 -3.2765 2.7778 3.7167 H 0 0 0 0 0 0 -3.2542 -1.5163 3.4402 H 0 0 0 0 0 0 -2.0098 -1.3835 1.2855 H 0 0 0 0 0 0 -2.4065 0.8834 6.5405 H 0 0 0 0 0 0 -3.7615 1.6617 7.1378 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00986521 > -9.87131 > 9.94142e-05 > 1 > ZINC00986521-236 $$$$ ZINC00992971 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.1765 -1.3203 2.0050 C 0 0 0 0 0 0 1.1123 -0.7639 0.5732 C 0 0 1 0 0 0 1.9907 -0.1350 0.4097 H 0 0 0 0 0 0 1.1403 -1.8908 -0.4487 C 0 0 0 0 0 0 0.0143 -2.7255 -0.6302 C 0 0 0 0 0 0 0.0467 -3.7657 -1.5794 C 0 0 0 0 0 0 1.2046 -3.9789 -2.3515 C 0 0 0 0 0 0 2.3310 -3.1536 -2.1717 C 0 0 0 0 0 0 2.2995 -2.1138 -1.2220 C 0 0 0 0 0 0 -0.0745 0.0597 0.3877 N 0 0 0 0 0 0 -0.2052 1.3318 0.7807 C 0 0 0 0 0 0 0.6757 1.9511 1.3730 O 0 0 0 0 0 0 -1.4905 1.9937 0.3846 C 0 0 0 0 0 0 -1.4943 3.3584 0.0237 C 0 0 0 0 0 0 -2.6963 4.0066 -0.3332 C 0 0 0 0 0 0 -3.9028 3.2714 -0.3433 C 0 0 0 0 0 0 -3.9085 1.9150 0.0317 C 0 0 0 0 0 0 -2.7092 1.2790 0.4027 C 0 0 0 0 0 0 -5.0578 1.2279 0.0356 N 0 0 0 0 0 0 -2.6728 5.4510 -0.7335 C 0 0 0 0 0 0 -1.7140 5.9323 -1.3328 O 0 0 0 0 0 0 -3.7300 6.1693 -0.3382 N 0 0 0 0 0 0 -3.8952 7.6038 -0.5282 C 0 0 1 0 0 0 -2.9249 8.0809 -0.3711 H 0 0 0 0 0 0 -4.3620 7.9183 -1.9589 C 0 0 0 0 0 0 -4.8700 8.1652 0.4963 C 0 0 0 0 0 0 -6.1373 7.5688 0.6857 C 0 0 0 0 0 0 -7.0340 8.0927 1.6373 C 0 0 0 0 0 0 -6.6703 9.2162 2.4040 C 0 0 0 0 0 0 -5.4111 9.8174 2.2165 C 0 0 0 0 0 0 -4.5144 9.2945 1.2644 C 0 0 0 0 0 0 1.2050 -0.5161 2.7413 H 0 0 0 0 0 0 0.3171 -1.9512 2.2323 H 0 0 0 0 0 0 2.0752 -1.9215 2.1460 H 0 0 0 0 0 0 -0.8750 -2.5786 -0.0351 H 0 0 0 0 0 0 -0.8155 -4.4029 -1.7138 H 0 0 0 0 0 0 1.2301 -4.7768 -3.0796 H 0 0 0 0 0 0 3.2205 -3.3179 -2.7628 H 0 0 0 0 0 0 3.1699 -1.4863 -1.0931 H 0 0 0 0 0 0 -0.8132 -0.3218 -0.1796 H 0 0 0 0 0 0 -0.5651 3.9139 0.0207 H 0 0 0 0 0 0 -4.8233 3.7491 -0.6449 H 0 0 0 0 0 0 -2.7226 0.2430 0.7075 H 0 0 0 0 0 0 -5.9322 1.6492 -0.2426 H 0 0 0 0 0 0 -5.0993 0.2591 0.3167 H 0 0 0 0 0 0 -4.4129 5.7010 0.2340 H 0 0 0 0 0 0 -5.3253 7.4586 -2.1799 H 0 0 0 0 0 0 -4.4674 8.9939 -2.1033 H 0 0 0 0 0 0 -3.6434 7.5605 -2.6973 H 0 0 0 0 0 0 -6.4315 6.7139 0.0948 H 0 0 0 0 0 0 -8.0027 7.6352 1.7777 H 0 0 0 0 0 0 -7.3578 9.6186 3.1340 H 0 0 0 0 0 0 -5.1322 10.6807 2.8035 H 0 0 0 0 0 0 -3.5503 9.7638 1.1295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00992971 > 2_S_10_4_1_3 > 23_S_22_26_25_24 > -33.048 > 0.000132165 > 1 > 2_S_10_4_1_3 > 23_S_22_26_25_24 > 2_S_10_4_1_3 > 23_S_22_26_25_24 > ZINC00992971-237 $$$$ ZINC00992972 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.7724 -1.1473 1.0018 C 0 0 0 0 0 0 5.9913 -0.7184 -0.2512 C 0 0 2 0 0 0 5.8370 -1.6000 -0.8778 H 0 0 0 0 0 0 6.7782 0.3041 -1.0577 C 0 0 0 0 0 0 6.9312 1.6279 -0.5870 C 0 0 0 0 0 0 7.6592 2.5699 -1.3397 C 0 0 0 0 0 0 8.2394 2.1944 -2.5664 C 0 0 0 0 0 0 8.0941 0.8759 -3.0383 C 0 0 0 0 0 0 7.3670 -0.0668 -2.2854 C 0 0 0 0 0 0 4.6848 -0.1840 0.1071 N 0 0 0 0 0 0 3.6054 -0.9132 0.4117 C 0 0 0 0 0 0 3.6058 -2.1417 0.4451 O 0 0 0 0 0 0 2.3503 -0.1285 0.6472 C 0 0 0 0 0 0 1.1085 -0.6480 0.2223 C 0 0 0 0 0 0 -0.0880 0.0637 0.4550 C 0 0 0 0 0 0 -0.0335 1.3175 1.1035 C 0 0 0 0 0 0 1.1996 1.8344 1.5423 C 0 0 0 0 0 0 2.3871 1.1111 1.3245 C 0 0 0 0 0 0 1.2425 3.0165 2.1696 N 0 0 0 0 0 0 -1.3936 -0.4973 -0.0209 C 0 0 0 0 0 0 -1.4656 -1.1421 -1.0636 O 0 0 0 0 0 0 -2.4252 -0.3064 0.8128 N 0 0 0 0 0 0 -3.8259 -0.6313 0.5555 C 0 0 1 0 0 0 -3.8774 -1.7209 0.5095 H 0 0 0 0 0 0 -4.6903 -0.1665 1.7351 C 0 0 0 0 0 0 -4.3695 -0.0895 -0.7641 C 0 0 0 0 0 0 -4.1234 1.2474 -1.1497 C 0 0 0 0 0 0 -4.6414 1.7454 -2.3610 C 0 0 0 0 0 0 -5.4129 0.9115 -3.1925 C 0 0 0 0 0 0 -5.6662 -0.4201 -2.8117 C 0 0 0 0 0 0 -5.1479 -0.9182 -1.6003 C 0 0 0 0 0 0 6.2355 -1.9158 1.5592 H 0 0 0 0 0 0 7.7428 -1.5628 0.7286 H 0 0 0 0 0 0 6.9491 -0.3082 1.6748 H 0 0 0 0 0 0 6.5003 1.9236 0.3583 H 0 0 0 0 0 0 7.7758 3.5804 -0.9754 H 0 0 0 0 0 0 8.7980 2.9165 -3.1443 H 0 0 0 0 0 0 8.5405 0.5868 -3.9789 H 0 0 0 0 0 0 7.2614 -1.0758 -2.6580 H 0 0 0 0 0 0 4.5526 0.8088 0.0070 H 0 0 0 0 0 0 1.0727 -1.6028 -0.2869 H 0 0 0 0 0 0 -0.9398 1.8844 1.2576 H 0 0 0 0 0 0 3.3281 1.5023 1.6822 H 0 0 0 0 0 0 0.4283 3.6111 2.2259 H 0 0 0 0 0 0 2.1208 3.4482 2.4178 H 0 0 0 0 0 0 -2.2102 0.1604 1.6776 H 0 0 0 0 0 0 -4.6851 0.9196 1.8314 H 0 0 0 0 0 0 -5.7266 -0.4778 1.5983 H 0 0 0 0 0 0 -4.3433 -0.5926 2.6768 H 0 0 0 0 0 0 -3.5317 1.8932 -0.5183 H 0 0 0 0 0 0 -4.4440 2.7662 -2.6541 H 0 0 0 0 0 0 -5.8070 1.2915 -4.1238 H 0 0 0 0 0 0 -6.2545 -1.0620 -3.4513 H 0 0 0 0 0 0 -5.3441 -1.9429 -1.3204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00992972 > 2_R_10_4_1_3 > 23_S_22_26_25_24 > -34.8387 > 9.19004e-05 > 1 > 2_R_10_4_1_3 > 23_S_22_26_25_24 > 2_R_10_4_1_3 > 23_S_22_26_25_24 > ZINC00992972-238 $$$$ ZINC00992973 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.6901 -0.1702 1.7333 C 0 0 0 0 0 0 -3.8259 -0.6321 0.5523 C 0 0 1 0 0 0 -3.8767 -1.7217 0.5043 H 0 0 0 0 0 0 -4.3704 -0.0881 -0.7659 C 0 0 0 0 0 0 -4.1262 1.2500 -1.1485 C 0 0 0 0 0 0 -4.6451 1.7501 -2.3586 C 0 0 0 0 0 0 -5.4156 0.9169 -3.1919 C 0 0 0 0 0 0 -5.6669 -0.4159 -2.8141 C 0 0 0 0 0 0 -5.1478 -0.9160 -1.6039 C 0 0 0 0 0 0 -2.4253 -0.3069 0.8097 N 0 0 0 0 0 0 -1.3941 -0.4943 -0.0254 C 0 0 0 0 0 0 -1.4653 -1.1369 -1.0696 O 0 0 0 0 0 0 -0.0881 0.0638 0.4528 C 0 0 0 0 0 0 1.1079 -0.6477 0.2175 C 0 0 0 0 0 0 2.3500 -0.1307 0.6445 C 0 0 0 0 0 0 2.3876 1.1063 1.3263 C 0 0 0 0 0 0 1.2007 1.8296 1.5468 C 0 0 0 0 0 0 -0.0328 1.3152 1.1061 C 0 0 0 0 0 0 1.2443 3.0093 2.1786 N 0 0 0 0 0 0 3.6045 -0.9154 0.4058 C 0 0 0 0 0 0 3.6049 -2.1439 0.4357 O 0 0 0 0 0 0 4.6846 -0.1857 0.1046 N 0 0 0 0 0 0 5.9912 -0.7194 -0.2545 C 0 0 2 0 0 0 5.8370 -1.5990 -0.8840 H 0 0 0 0 0 0 6.7712 -1.1526 0.9977 C 0 0 0 0 0 0 6.7791 0.3052 -1.0572 C 0 0 0 0 0 0 6.9323 1.6274 -0.5822 C 0 0 0 0 0 0 7.6612 2.5715 -1.3314 C 0 0 0 0 0 0 8.2422 2.1997 -2.5588 C 0 0 0 0 0 0 8.0967 0.8827 -3.0350 C 0 0 0 0 0 0 7.3687 -0.0621 -2.2856 C 0 0 0 0 0 0 -4.6855 0.9158 1.8317 H 0 0 0 0 0 0 -5.7263 -0.4818 1.5964 H 0 0 0 0 0 0 -4.3424 -0.5979 2.6740 H 0 0 0 0 0 0 -3.5354 1.8952 -0.5157 H 0 0 0 0 0 0 -4.4491 2.7718 -2.6495 H 0 0 0 0 0 0 -5.8103 1.2985 -4.1224 H 0 0 0 0 0 0 -6.2544 -1.0571 -3.4550 H 0 0 0 0 0 0 -5.3426 -1.9416 -1.3263 H 0 0 0 0 0 0 -2.2100 0.1570 1.6759 H 0 0 0 0 0 0 1.0715 -1.6005 -0.2953 H 0 0 0 0 0 0 3.3289 1.4956 1.6856 H 0 0 0 0 0 0 -0.9387 1.8821 1.2623 H 0 0 0 0 0 0 0.4305 3.6041 2.2374 H 0 0 0 0 0 0 2.1229 3.4394 2.4287 H 0 0 0 0 0 0 4.5531 0.8075 0.0079 H 0 0 0 0 0 0 6.2336 -1.9227 1.5523 H 0 0 0 0 0 0 7.7416 -1.5677 0.7240 H 0 0 0 0 0 0 6.9477 -0.3158 1.6735 H 0 0 0 0 0 0 6.5009 1.9203 0.3638 H 0 0 0 0 0 0 7.7780 3.5808 -0.9638 H 0 0 0 0 0 0 8.8016 2.9234 -3.1340 H 0 0 0 0 0 0 8.5437 0.5964 -3.9762 H 0 0 0 0 0 0 7.2629 -1.0698 -2.6614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00992973 > 2_S_10_4_1_3 > 23_R_22_26_25_24 > -34.8425 > 0.000107586 > 1 > 2_S_10_4_1_3 > 23_R_22_26_25_24 > 2_S_10_4_1_3 > 23_R_22_26_25_24 > ZINC00992973-239 $$$$ ZINC00992974 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.0016 0.1246 -0.0748 C 0 0 0 0 0 0 -0.7034 1.1297 0.8532 C 0 0 2 0 0 0 -0.5844 2.1295 0.4289 H 0 0 0 0 0 0 -0.0703 1.1243 2.2368 C 0 0 0 0 0 0 -0.2739 0.0373 3.1168 C 0 0 0 0 0 0 0.3137 0.0399 4.3969 C 0 0 0 0 0 0 1.1093 1.1277 4.8045 C 0 0 0 0 0 0 1.3195 2.2112 3.9304 C 0 0 0 0 0 0 0.7328 2.2087 2.6498 C 0 0 0 0 0 0 -2.1285 0.8445 0.9463 N 0 0 0 0 0 0 -3.0499 1.1907 0.0402 C 0 0 0 0 0 0 -2.7837 1.7828 -1.0032 O 0 0 0 0 0 0 -4.4655 0.8698 0.4141 C 0 0 0 0 0 0 -5.5047 1.7522 0.0480 C 0 0 0 0 0 0 -6.8470 1.4597 0.3723 C 0 0 0 0 0 0 -7.1449 0.2771 1.0858 C 0 0 0 0 0 0 -6.1155 -0.6150 1.4391 C 0 0 0 0 0 0 -4.7812 -0.3256 1.0980 C 0 0 0 0 0 0 -6.4062 -1.7419 2.1013 N 0 0 0 0 0 0 -7.9316 2.4219 -0.0081 C 0 0 0 0 0 0 -7.7329 3.6345 -0.0242 O 0 0 0 0 0 0 -9.0875 1.8601 -0.3800 N 0 0 0 0 0 0 -10.2545 2.5773 -0.8746 C 0 0 2 0 0 0 -9.9065 3.3906 -1.5158 H 0 0 0 0 0 0 -11.0573 3.1871 0.2862 C 0 0 0 0 0 0 -11.1275 1.6548 -1.7125 C 0 0 0 0 0 0 -11.5285 0.3946 -1.2137 C 0 0 0 0 0 0 -12.3352 -0.4550 -1.9956 C 0 0 0 0 0 0 -12.7471 -0.0499 -3.2796 C 0 0 0 0 0 0 -12.3547 1.2063 -3.7799 C 0 0 0 0 0 0 -11.5488 2.0567 -2.9980 C 0 0 0 0 0 0 -0.0946 -0.8975 0.2923 H 0 0 0 0 0 0 1.0617 0.3517 -0.1567 H 0 0 0 0 0 0 -0.4190 0.1576 -1.0819 H 0 0 0 0 0 0 -0.8725 -0.8079 2.8102 H 0 0 0 0 0 0 0.1574 -0.7939 5.0660 H 0 0 0 0 0 0 1.5605 1.1302 5.7863 H 0 0 0 0 0 0 1.9314 3.0455 4.2421 H 0 0 0 0 0 0 0.9006 3.0461 1.9876 H 0 0 0 0 0 0 -2.4626 0.4556 1.8126 H 0 0 0 0 0 0 -5.2697 2.6633 -0.4875 H 0 0 0 0 0 0 -8.1647 0.0588 1.3666 H 0 0 0 0 0 0 -3.9977 -1.0230 1.3553 H 0 0 0 0 0 0 -7.3502 -1.9701 2.3774 H 0 0 0 0 0 0 -5.6938 -2.4113 2.3537 H 0 0 0 0 0 0 -9.1130 0.8550 -0.4271 H 0 0 0 0 0 0 -10.4506 3.8864 0.8626 H 0 0 0 0 0 0 -11.9202 3.7384 -0.0885 H 0 0 0 0 0 0 -11.4248 2.4214 0.9694 H 0 0 0 0 0 0 -11.2283 0.0786 -0.2254 H 0 0 0 0 0 0 -12.6412 -1.4167 -1.6100 H 0 0 0 0 0 0 -13.3661 -0.7012 -3.8798 H 0 0 0 0 0 0 -12.6720 1.5183 -4.7646 H 0 0 0 0 0 0 -11.2532 3.0184 -3.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00992974 > 2_R_10_4_1_3 > 23_R_22_26_25_24 > -33.048 > 0.000155565 > 1 > 2_R_10_4_1_3 > 23_R_22_26_25_24 > 2_R_10_4_1_3 > 23_R_22_26_25_24 > ZINC00992974-240 $$$$ ZINC00998899 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.1036 5.5232 -4.5060 C 0 0 0 0 0 0 -6.7525 4.8389 -4.5221 C 0 0 0 0 0 0 -6.1754 4.4380 -5.7425 C 0 0 0 0 0 0 -4.9191 3.8011 -5.7534 C 0 0 0 0 0 0 -4.2147 3.5491 -4.5532 C 0 0 0 0 0 0 -4.8092 3.9577 -3.3367 C 0 0 0 0 0 0 -6.0651 4.5960 -3.3172 C 0 0 0 0 0 0 -2.9019 2.8670 -4.5678 C 0 0 0 0 0 0 -2.4946 2.0077 -3.5351 C 0 0 0 0 0 0 -1.2326 1.3796 -3.6022 C 0 0 0 0 0 0 -0.4040 1.6461 -4.7271 C 0 0 0 0 0 0 0.8887 1.0828 -4.8909 C 0 0 0 0 0 0 1.6686 1.3864 -6.0218 C 0 0 0 0 0 0 1.1703 2.2584 -7.0028 C 0 0 0 0 0 0 -0.1072 2.8228 -6.8428 C 0 0 0 0 0 0 -0.9049 2.5319 -5.7194 C 0 0 0 0 0 0 -2.1136 3.1163 -5.6285 N 0 0 0 0 0 0 -0.8406 0.4545 -2.4862 C 0 0 0 0 0 0 -0.3287 -0.6453 -2.6802 O 0 0 0 0 0 0 -1.0866 0.9382 -1.2664 N 0 0 0 0 0 0 -0.8031 0.2282 -0.0319 C 0 0 0 0 0 0 -1.0730 1.0972 1.1836 C 0 0 0 0 0 0 -0.4966 2.3844 1.2783 C 0 0 0 0 0 0 -0.7534 3.1950 2.4026 C 0 0 0 0 0 0 -1.5891 2.7158 3.4295 C 0 0 0 0 0 0 -2.1598 1.4317 3.3484 C 0 0 0 0 0 0 -1.9017 0.6221 2.2238 C 0 0 0 0 0 0 -1.9131 3.7280 4.8704 S 0 0 0 0 0 0 -0.9541 4.8400 4.8897 O 0 0 0 0 0 0 -3.3577 3.9605 4.9888 O 0 0 0 0 0 0 -1.4753 2.7076 6.1566 N 0 0 0 0 0 0 -8.8997 4.7822 -4.4314 H 0 0 0 0 0 0 -8.1861 6.2039 -3.6582 H 0 0 0 0 0 0 -8.2571 6.1024 -5.4171 H 0 0 0 0 0 0 -6.6899 4.6162 -6.6758 H 0 0 0 0 0 0 -4.4856 3.4983 -6.6958 H 0 0 0 0 0 0 -4.2932 3.7931 -2.4033 H 0 0 0 0 0 0 -6.4954 4.9004 -2.3739 H 0 0 0 0 0 0 -3.1718 1.7970 -2.7203 H 0 0 0 0 0 0 1.3075 0.4056 -4.1619 H 0 0 0 0 0 0 2.6500 0.9456 -6.1370 H 0 0 0 0 0 0 1.7641 2.4945 -7.8744 H 0 0 0 0 0 0 -0.4970 3.4961 -7.5902 H 0 0 0 0 0 0 -1.4983 1.8559 -1.2094 H 0 0 0 0 0 0 -1.4050 -0.6818 0.0055 H 0 0 0 0 0 0 0.2430 -0.0842 -0.0174 H 0 0 0 0 0 0 0.1489 2.7526 0.4932 H 0 0 0 0 0 0 -0.3160 4.1801 2.4831 H 0 0 0 0 0 0 -2.7946 1.0829 4.1506 H 0 0 0 0 0 0 -2.3465 -0.3614 2.1644 H 0 0 0 0 0 0 -0.4600 2.6688 6.2072 H 0 0 0 0 0 0 -1.8603 3.0996 7.0131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00998899 > -59.6649 > 4.96952e-05 > 1 > ZINC00998899-241 $$$$ ZINC01001400 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.2692 3.5168 -0.2664 C 0 0 0 0 0 0 -0.9674 2.3156 0.2485 C 0 0 0 0 0 0 0.4436 1.8097 0.4809 C 0 0 0 0 0 0 0.7033 1.5099 1.8826 N 0 0 0 0 0 0 1.3557 2.2375 2.8144 C 0 0 0 0 0 0 1.4025 1.6582 4.0144 N 0 0 0 0 0 0 0.7442 0.4584 3.8671 N 0 0 0 0 0 0 0.3466 0.4218 2.5938 C 0 0 0 0 0 0 -0.5733 -0.8949 1.8681 S 0 0 0 0 0 0 -1.0689 -1.7965 3.3792 C 0 0 0 0 0 0 -2.2362 -2.7553 3.1529 C 0 0 0 0 0 0 -2.3305 -3.7864 3.8147 O 0 0 0 0 0 0 -3.1230 -2.3837 2.2190 N 0 0 0 0 0 0 -4.2357 -3.0715 1.8585 N 0 0 0 0 0 0 -4.9640 -2.6170 0.8956 C 0 0 0 0 0 0 -4.6369 -1.4481 0.0550 C 0 0 0 0 0 0 -5.5870 -0.4169 -0.0998 C 0 0 0 0 0 0 -5.2817 0.7209 -0.8727 C 0 0 0 0 0 0 -4.0302 0.8296 -1.5068 C 0 0 0 0 0 0 -3.0848 -0.2063 -1.3788 C 0 0 0 0 0 0 -3.3895 -1.3417 -0.6033 C 0 0 0 0 0 0 -3.7429 1.9421 -2.2387 O 0 0 0 0 0 0 1.9503 3.5812 2.5283 C 0 0 0 0 0 0 0.9558 4.5795 2.1630 N 0 0 0 0 0 0 1.1685 5.8422 1.7539 C 0 0 0 0 0 0 2.4710 6.3722 1.6182 C 0 0 0 0 0 0 2.6549 7.6984 1.1802 C 0 0 0 0 0 0 1.5404 8.5028 0.8750 C 0 0 0 0 0 0 0.2408 7.9788 1.0097 C 0 0 0 0 0 0 0.0563 6.6531 1.4481 C 0 0 0 0 0 0 -2.2983 3.8155 -0.4118 H 0 0 0 0 0 0 -0.4978 4.2200 -0.5490 H 0 0 0 0 0 0 -1.7715 1.6456 0.5207 H 0 0 0 0 0 0 1.1710 2.5392 0.1240 H 0 0 0 0 0 0 0.6015 0.9049 -0.1069 H 0 0 0 0 0 0 -0.2120 -2.3433 3.7740 H 0 0 0 0 0 0 -1.3814 -1.0897 4.1482 H 0 0 0 0 0 0 -2.9478 -1.5293 1.7101 H 0 0 0 0 0 0 -5.9062 -3.1259 0.6891 H 0 0 0 0 0 0 -6.5489 -0.4840 0.3886 H 0 0 0 0 0 0 -6.0087 1.5137 -0.9766 H 0 0 0 0 0 0 -2.1226 -0.1410 -1.8656 H 0 0 0 0 0 0 -2.6593 -2.1344 -0.5134 H 0 0 0 0 0 0 -2.9009 1.9171 -2.6672 H 0 0 0 0 0 0 2.4890 3.9204 3.4146 H 0 0 0 0 0 0 2.6855 3.4744 1.7301 H 0 0 0 0 0 0 -0.0021 4.2835 2.2930 H 0 0 0 0 0 0 3.3421 5.7778 1.8487 H 0 0 0 0 0 0 3.6531 8.0988 1.0805 H 0 0 0 0 0 0 1.6824 9.5207 0.5405 H 0 0 0 0 0 0 -0.6164 8.5943 0.7785 H 0 0 0 0 0 0 -0.9483 6.2682 1.5461 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01001400 > -2.20968 > 9.53493e-05 > 1 > ZINC01001400-242 $$$$ ZINC01001401 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.3643 3.3794 -3.1363 C 0 0 0 0 0 0 0.2329 2.4456 -2.1820 C 0 0 0 0 0 0 1.3551 1.9879 -1.2705 C 0 0 0 0 0 0 1.0794 2.2715 0.1310 N 0 0 0 0 0 0 1.5195 3.2853 0.9070 C 0 0 0 0 0 0 1.0583 3.2466 2.1571 N 0 0 0 0 0 0 0.2648 2.1243 2.2185 N 0 0 0 0 0 0 0.3070 1.5860 0.9977 C 0 0 0 0 0 0 -0.5485 0.1161 0.5277 S 0 0 0 0 0 0 -1.6763 -0.0270 1.9585 C 0 0 0 0 0 0 -2.6735 -1.1819 1.8709 C 0 0 0 0 0 0 -3.6616 -1.1876 2.6025 O 0 0 0 0 0 0 -2.4057 -2.1541 0.9855 N 0 0 0 0 0 0 -3.1806 -3.2474 0.7894 N 0 0 0 0 0 0 -2.8005 -4.0860 -0.1071 C 0 0 0 0 0 0 -3.5622 -5.3087 -0.4076 C 0 0 0 0 0 0 -4.7578 -5.6260 0.2792 C 0 0 0 0 0 0 -5.4683 -6.8031 -0.0276 C 0 0 0 0 0 0 -4.9884 -7.6736 -1.0251 C 0 0 0 0 0 0 -3.8005 -7.3660 -1.7130 C 0 0 0 0 0 0 -3.0902 -6.1889 -1.4058 C 0 0 0 0 0 0 -5.6652 -8.8155 -1.3324 O 0 0 0 0 0 0 2.4259 4.3645 0.4023 C 0 0 0 0 0 0 1.8076 5.1985 -0.6176 N 0 0 0 0 0 0 2.3760 6.1889 -1.3269 C 0 0 0 0 0 0 3.7328 6.5439 -1.1562 C 0 0 0 0 0 0 4.2956 7.5836 -1.9221 C 0 0 0 0 0 0 3.5082 8.2746 -2.8625 C 0 0 0 0 0 0 2.1555 7.9247 -3.0352 C 0 0 0 0 0 0 1.5921 6.8856 -2.2693 C 0 0 0 0 0 0 -0.4726 3.6625 -3.7583 H 0 0 0 0 0 0 1.3087 3.8764 -3.3111 H 0 0 0 0 0 0 -0.7284 1.9721 -2.0356 H 0 0 0 0 0 0 2.2936 2.4615 -1.5594 H 0 0 0 0 0 0 1.5017 0.9142 -1.3922 H 0 0 0 0 0 0 -1.0925 -0.1520 2.8709 H 0 0 0 0 0 0 -2.2383 0.9018 2.0642 H 0 0 0 0 0 0 -1.5807 -2.0660 0.4099 H 0 0 0 0 0 0 -1.8867 -3.9047 -0.6756 H 0 0 0 0 0 0 -5.1377 -4.9666 1.0474 H 0 0 0 0 0 0 -6.3784 -7.0241 0.5101 H 0 0 0 0 0 0 -3.4338 -8.0352 -2.4779 H 0 0 0 0 0 0 -2.1800 -5.9695 -1.9445 H 0 0 0 0 0 0 -6.4489 -8.9437 -0.8208 H 0 0 0 0 0 0 2.7237 4.9915 1.2443 H 0 0 0 0 0 0 3.3340 3.9047 0.0114 H 0 0 0 0 0 0 0.8195 5.0313 -0.7516 H 0 0 0 0 0 0 4.3574 6.0320 -0.4399 H 0 0 0 0 0 0 5.3331 7.8517 -1.7856 H 0 0 0 0 0 0 3.9404 9.0731 -3.4488 H 0 0 0 0 0 0 1.5481 8.4544 -3.7544 H 0 0 0 0 0 0 0.5524 6.6310 -2.4147 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01001401 > -5.61757 > 0.000154941 > 1 > ZINC01001401-243 $$$$ ZINC01002392 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.6937 7.3350 -1.7558 C 0 0 0 0 0 0 -3.9749 5.9016 -1.3019 C 0 0 0 0 0 0 -2.7318 5.2451 -1.1023 O 0 0 0 0 0 0 -2.7433 3.9332 -0.6807 C 0 0 0 0 0 0 -3.9194 3.1817 -0.4430 C 0 0 0 0 0 0 -3.8288 1.8450 -0.0140 C 0 0 0 0 0 0 -2.5687 1.2481 0.1785 C 0 0 0 0 0 0 -1.3791 1.9748 -0.0518 C 0 0 0 0 0 0 -1.4920 3.3173 -0.4808 C 0 0 0 0 0 0 -0.0542 1.3462 0.1371 C 0 0 0 0 0 0 0.1735 -0.0135 -0.1288 C 0 0 0 0 0 0 1.4622 -0.5576 0.0590 C 0 0 0 0 0 0 2.4965 0.3000 0.5256 C 0 0 0 0 0 0 3.8236 -0.1440 0.7645 C 0 0 0 0 0 0 4.8068 0.7464 1.2335 C 0 0 0 0 0 0 4.4783 2.0903 1.4730 C 0 0 0 0 0 0 3.1642 2.5334 1.2426 C 0 0 0 0 0 0 2.1651 1.6598 0.7723 C 0 0 0 0 0 0 0.9263 2.1503 0.5836 N 0 0 0 0 0 0 1.6742 -2.0105 -0.2561 C 0 0 0 0 0 0 2.6259 -2.3925 -0.9342 O 0 0 0 0 0 0 0.7469 -2.8085 0.2971 N 0 0 0 0 0 0 0.6024 -4.2192 0.2191 C 0 0 0 0 0 0 1.1969 -5.0122 -0.7915 C 0 0 0 0 0 0 0.9927 -6.4059 -0.8155 C 0 0 0 0 0 0 0.1948 -7.0307 0.1696 C 0 0 0 0 0 0 -0.4188 -6.2351 1.1592 C 0 0 0 0 0 0 -0.2162 -4.8416 1.1850 C 0 0 0 0 0 0 -0.0438 -8.5121 0.1511 C 0 0 0 0 0 0 -1.0852 -9.0094 0.5613 O 0 0 0 0 0 0 0.9676 -9.2622 -0.2658 N 0 0 0 0 0 0 -4.6216 7.8819 -1.9227 H 0 0 0 0 0 0 -3.1155 7.8744 -1.0053 H 0 0 0 0 0 0 -3.1256 7.3443 -2.6862 H 0 0 0 0 0 0 -4.5610 5.3842 -2.0630 H 0 0 0 0 0 0 -4.5510 5.9165 -0.3754 H 0 0 0 0 0 0 -4.9013 3.6075 -0.5806 H 0 0 0 0 0 0 -4.7293 1.2772 0.1700 H 0 0 0 0 0 0 -2.5189 0.2248 0.5186 H 0 0 0 0 0 0 -0.5938 3.8896 -0.6627 H 0 0 0 0 0 0 -0.6266 -0.6205 -0.5277 H 0 0 0 0 0 0 4.1177 -1.1681 0.5895 H 0 0 0 0 0 0 5.8160 0.3964 1.4060 H 0 0 0 0 0 0 5.2297 2.7793 1.8317 H 0 0 0 0 0 0 2.9022 3.5639 1.4257 H 0 0 0 0 0 0 0.0977 -2.3194 0.8917 H 0 0 0 0 0 0 1.8035 -4.5722 -1.5693 H 0 0 0 0 0 0 1.4421 -6.9849 -1.6086 H 0 0 0 0 0 0 -1.0493 -6.7007 1.9043 H 0 0 0 0 0 0 -0.6954 -4.2600 1.9591 H 0 0 0 0 0 0 1.8349 -8.8283 -0.5322 H 0 0 0 0 0 0 0.8468 -10.2615 -0.2589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01002392 > -50.7356 > 7.95519e-05 > 1 > ZINC01002392-244 $$$$ ZINC01006610 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.7022 1.4108 -0.2708 C 0 0 0 0 0 0 2.4035 2.7989 -0.1741 C 0 0 0 0 0 0 1.0404 2.9112 -0.2095 C 0 0 0 0 0 0 0.4743 1.6706 -0.3216 O 0 0 0 0 0 0 1.4979 0.7724 -0.3581 C 0 0 0 0 0 0 0.1739 4.1044 -0.1455 C 0 0 0 0 0 0 0.6617 5.2284 -0.0293 O 0 0 0 0 0 0 -1.1406 3.8382 -0.2095 N 0 0 0 0 0 0 -2.2432 4.7338 -0.1611 C 0 0 0 0 0 0 -2.1419 6.0991 -0.5119 C 0 0 0 0 0 0 -3.2722 6.9428 -0.4473 C 0 0 0 0 0 0 -4.5184 6.4084 -0.0600 C 0 0 0 0 0 0 -4.6371 5.0431 0.2880 C 0 0 0 0 0 0 -3.4979 4.2129 0.2203 C 0 0 0 0 0 0 -5.8689 4.4449 0.6664 N 0 0 0 0 0 0 -6.9487 5.0112 1.2275 C 0 0 0 0 0 0 -7.0424 6.1969 1.5391 O 0 0 0 0 0 0 -8.0607 4.0756 1.4867 C 0 0 0 0 0 0 -9.2949 4.2922 2.0357 C 0 0 0 0 0 0 -9.9637 3.0361 2.0481 C 0 0 0 0 0 0 -9.0883 2.1392 1.5050 C 0 0 0 0 0 0 -7.9233 2.7542 1.1582 O 0 0 0 0 0 0 -3.1686 8.3887 -0.8289 C 0 0 0 0 0 0 -4.0989 8.9708 -1.3817 O 0 0 0 0 0 0 -2.0245 8.9895 -0.4773 N 0 0 0 0 0 0 -1.7020 10.3910 -0.7117 C 0 0 0 0 0 0 -1.0913 10.5763 -2.1158 C 0 0 0 0 0 0 -0.6684 12.0343 -2.3577 C 0 0 0 0 0 0 0.2980 12.5249 -1.2681 C 0 0 0 0 0 0 -0.3117 12.3471 0.1315 C 0 0 0 0 0 0 -0.7308 10.8884 0.3762 C 0 0 0 0 0 0 3.6751 0.9401 -0.2760 H 0 0 0 0 0 0 3.0931 3.6268 -0.0886 H 0 0 0 0 0 0 1.2041 -0.2642 -0.4472 H 0 0 0 0 0 0 -1.3480 2.8516 -0.2360 H 0 0 0 0 0 0 -1.2035 6.5090 -0.8547 H 0 0 0 0 0 0 -5.3776 7.0653 -0.0445 H 0 0 0 0 0 0 -3.5854 3.1678 0.4787 H 0 0 0 0 0 0 -5.9517 3.4461 0.5581 H 0 0 0 0 0 0 -9.6603 5.2486 2.3826 H 0 0 0 0 0 0 -10.9590 2.8180 2.4081 H 0 0 0 0 0 0 -9.1323 1.0783 1.3021 H 0 0 0 0 0 0 -1.3446 8.4237 0.0061 H 0 0 0 0 0 0 -2.6185 10.9827 -0.6467 H 0 0 0 0 0 0 -0.2250 9.9239 -2.2349 H 0 0 0 0 0 0 -1.8113 10.2755 -2.8786 H 0 0 0 0 0 0 -1.5542 12.6710 -2.3757 H 0 0 0 0 0 0 -0.2027 12.1279 -3.3394 H 0 0 0 0 0 0 0.5465 13.5737 -1.4357 H 0 0 0 0 0 0 1.2365 11.9722 -1.3335 H 0 0 0 0 0 0 -1.1800 12.9990 0.2379 H 0 0 0 0 0 0 0.4039 12.6612 0.8921 H 0 0 0 0 0 0 -1.1954 10.8031 1.3596 H 0 0 0 0 0 0 0.1602 10.2591 0.3983 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01006610 > 11.5348 > 7.42091e-05 > 1 > ZINC01006610-245 $$$$ ZINC01012525 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.3000 0.8730 2.5017 C 0 0 0 0 0 0 7.9642 1.4683 2.1066 C 0 0 0 0 0 0 7.8629 2.2707 0.9496 C 0 0 0 0 0 0 6.6218 2.8299 0.5850 C 0 0 0 0 0 0 5.4860 2.5831 1.3802 C 0 0 0 0 0 0 5.5809 1.7896 2.5397 C 0 0 0 0 0 0 6.8227 1.2311 2.9024 C 0 0 0 0 0 0 3.9042 3.2780 0.9083 S 0 0 0 0 0 0 4.1324 4.4460 0.0456 O 0 0 0 0 0 0 3.0529 3.3747 2.1015 O 0 0 0 0 0 0 3.2395 2.0427 -0.0869 N 0 0 1 0 0 0 3.6310 1.9176 -1.4961 C 0 0 0 0 0 0 2.4580 2.1654 -2.4221 C 0 0 0 0 0 0 1.7410 1.0855 -2.9786 C 0 0 0 0 0 0 0.6198 1.3303 -3.7951 C 0 0 0 0 0 0 0.2139 2.6529 -4.0581 C 0 0 0 0 0 0 0.9299 3.7324 -3.5063 C 0 0 0 0 0 0 2.0491 3.4891 -2.6872 C 0 0 0 0 0 0 2.4809 0.9345 0.5252 C 0 0 0 0 0 0 0.9922 1.2031 0.7577 C 0 0 0 0 0 0 0.3478 0.4093 1.4392 O 0 0 0 0 0 0 0.4933 2.3018 0.1687 N 0 0 0 0 0 0 -0.8246 2.8297 0.1552 C 0 0 0 0 0 0 -1.9599 2.1427 0.6476 C 0 0 0 0 0 0 -3.2358 2.7367 0.5808 C 0 0 0 0 0 0 -3.3987 4.0267 0.0267 C 0 0 0 0 0 0 -2.2698 4.7000 -0.4837 C 0 0 0 0 0 0 -0.9939 4.1083 -0.4154 C 0 0 0 0 0 0 -4.7521 4.6672 -0.0617 C 0 0 0 0 0 0 -5.0577 5.4281 -0.9720 O 0 0 0 0 0 0 -5.5793 4.4209 0.9456 N 0 0 0 0 0 0 9.8369 1.5570 3.1596 H 0 0 0 0 0 0 9.1659 -0.0733 3.0268 H 0 0 0 0 0 0 9.9192 0.6843 1.6242 H 0 0 0 0 0 0 8.7352 2.4644 0.3415 H 0 0 0 0 0 0 6.5352 3.4506 -0.2950 H 0 0 0 0 0 0 4.7022 1.6187 3.1452 H 0 0 0 0 0 0 6.8949 0.6255 3.7949 H 0 0 0 0 0 0 4.4184 2.6359 -1.7297 H 0 0 0 0 0 0 4.0626 0.9325 -1.6780 H 0 0 0 0 0 0 2.0360 0.0670 -2.7719 H 0 0 0 0 0 0 0.0647 0.5036 -4.2146 H 0 0 0 0 0 0 -0.6506 2.8400 -4.6790 H 0 0 0 0 0 0 0.6142 4.7468 -3.7042 H 0 0 0 0 0 0 2.5871 4.3208 -2.2523 H 0 0 0 0 0 0 2.9272 0.6874 1.4888 H 0 0 0 0 0 0 2.5644 0.0368 -0.0871 H 0 0 0 0 0 0 1.1917 2.8303 -0.3361 H 0 0 0 0 0 0 -1.8817 1.1534 1.0713 H 0 0 0 0 0 0 -4.0877 2.1827 0.9455 H 0 0 0 0 0 0 -2.3846 5.6788 -0.9281 H 0 0 0 0 0 0 -0.1440 4.6473 -0.8084 H 0 0 0 0 0 0 -5.2694 3.8488 1.7126 H 0 0 0 0 0 0 -6.4829 4.8633 0.9336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01012525 > -51.1111 > 0.000119394 > 1 > 11_S_8_19_12 > 11_S_8_19_12 > ZINC01012525-246 $$$$ ZINC01012527 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2364 2.8297 -4.0590 C 0 0 0 0 0 0 0.9202 3.9062 -3.4623 C 0 0 0 0 0 0 2.0483 3.6629 -2.6556 C 0 0 0 0 0 0 2.4988 2.3423 -2.4481 C 0 0 0 0 0 0 1.8142 1.2656 -3.0500 C 0 0 0 0 0 0 0.6838 1.5103 -3.8536 C 0 0 0 0 0 0 3.6815 2.0905 -1.5356 C 0 0 0 0 0 0 3.2904 2.1340 -0.1210 N 0 0 1 0 0 0 2.5712 0.9735 0.4399 C 0 0 0 0 0 0 1.0747 1.1781 0.6880 C 0 0 0 0 0 0 0.4702 0.3498 1.3649 O 0 0 0 0 0 0 0.5246 2.2625 0.1183 N 0 0 0 0 0 0 -0.8144 2.7344 0.1296 C 0 0 0 0 0 0 -1.9177 1.9770 0.5903 C 0 0 0 0 0 0 -3.2183 2.5172 0.5499 C 0 0 0 0 0 0 -3.4383 3.8222 0.0537 C 0 0 0 0 0 0 -2.3407 4.5660 -0.4264 C 0 0 0 0 0 0 -1.0401 4.0280 -0.3845 C 0 0 0 0 0 0 -4.8184 4.4065 -0.0067 C 0 0 0 0 0 0 -5.1580 5.1929 -0.8825 O 0 0 0 0 0 0 -5.6327 4.0799 0.9881 N 0 0 0 0 0 0 3.8732 3.3708 0.9229 S 0 0 0 0 0 0 4.0547 4.5766 0.1027 O 0 0 0 0 0 0 3.0051 3.3840 2.1073 O 0 0 0 0 0 0 5.4839 2.7473 1.3996 C 0 0 0 0 0 0 5.6045 1.9234 2.5365 C 0 0 0 0 0 0 6.8714 1.4260 2.9050 C 0 0 0 0 0 0 8.0080 1.7554 2.1396 C 0 0 0 0 0 0 7.8830 2.5839 1.0064 C 0 0 0 0 0 0 6.6180 3.0835 0.6337 C 0 0 0 0 0 0 9.2218 1.2756 2.4932 F 0 0 0 0 0 0 -0.6350 3.0163 -4.6704 H 0 0 0 0 0 0 0.5729 4.9179 -3.6165 H 0 0 0 0 0 0 2.5610 4.4921 -2.1867 H 0 0 0 0 0 0 2.1410 0.2486 -2.8885 H 0 0 0 0 0 0 0.1535 0.6856 -4.3079 H 0 0 0 0 0 0 4.4444 2.8447 -1.7351 H 0 0 0 0 0 0 4.1440 1.1299 -1.7658 H 0 0 0 0 0 0 3.0289 0.6980 1.3904 H 0 0 0 0 0 0 2.6834 0.1084 -0.2133 H 0 0 0 0 0 0 1.1934 2.8305 -0.3835 H 0 0 0 0 0 0 -1.7953 0.9737 0.9683 H 0 0 0 0 0 0 -4.0448 1.9110 0.8893 H 0 0 0 0 0 0 -2.4990 5.5576 -0.8271 H 0 0 0 0 0 0 -0.2154 4.6205 -0.7533 H 0 0 0 0 0 0 -5.2976 3.4882 1.7292 H 0 0 0 0 0 0 -6.5548 4.4826 0.9951 H 0 0 0 0 0 0 4.7274 1.6825 3.1202 H 0 0 0 0 0 0 6.9768 0.7946 3.7753 H 0 0 0 0 0 0 8.7606 2.8358 0.4291 H 0 0 0 0 0 0 6.5125 3.7254 -0.2289 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01012527 > -52.9099 > 8.29528e-05 > 1 > 8_S_22_9_7 > 8_S_22_9_7 > ZINC01012527-247 $$$$ ZINC01040941 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.9205 4.3124 11.1678 C 0 0 0 0 0 0 -1.9224 4.0547 10.1951 O 0 0 0 0 0 0 -1.5532 4.0428 8.8684 C 0 0 0 0 0 0 -2.5647 3.7805 7.9259 C 0 0 0 0 0 0 -2.2753 3.7491 6.5478 C 0 0 0 0 0 0 -0.9653 3.9798 6.0701 C 0 0 0 0 0 0 0.0464 4.2421 7.0218 C 0 0 0 0 0 0 -0.2367 4.2739 8.4022 C 0 0 0 0 0 0 -0.6647 3.9574 4.6210 C 0 0 0 0 0 0 0.3677 4.7141 4.0472 C 0 0 0 0 0 0 0.5487 4.6061 2.6614 C 0 0 0 0 0 0 -0.2411 3.8015 1.9338 N 0 0 0 0 0 0 -1.1818 3.1209 2.5621 C 0 0 0 0 0 0 -1.4339 3.1581 3.8591 N 0 0 0 0 0 0 -1.9915 2.2806 1.8449 N 0 0 0 0 0 0 -1.8198 1.7299 0.2200 S 0 0 0 0 0 0 -2.2520 2.8361 -0.6489 O 0 0 0 0 0 0 -2.5176 0.4348 0.1910 O 0 0 0 0 0 0 -0.0606 1.4381 0.0260 C 0 0 0 0 0 0 0.7278 2.3398 -0.7149 C 0 0 0 0 0 0 2.1144 2.1209 -0.8333 C 0 0 0 0 0 0 2.7035 0.9954 -0.2212 C 0 0 0 0 0 0 1.9084 0.0889 0.5104 C 0 0 0 0 0 0 0.5224 0.3109 0.6356 C 0 0 0 0 0 0 4.0204 0.7876 -0.3336 N 0 0 0 0 0 0 1.5994 5.3373 1.9210 C 0 0 0 0 0 0 2.8300 5.6651 2.5360 C 0 0 0 0 0 0 3.8321 6.3623 1.8316 C 0 0 0 0 0 0 3.6158 6.7455 0.4952 C 0 0 0 0 0 0 2.3976 6.4293 -0.1333 C 0 0 0 0 0 0 1.4005 5.7321 0.5770 C 0 0 0 0 0 0 -0.1351 3.5559 11.1412 H 0 0 0 0 0 0 -0.4775 5.2999 11.0318 H 0 0 0 0 0 0 -1.3687 4.2867 12.1610 H 0 0 0 0 0 0 -3.5746 3.6009 8.2651 H 0 0 0 0 0 0 -3.0705 3.5466 5.8449 H 0 0 0 0 0 0 1.0607 4.4107 6.6938 H 0 0 0 0 0 0 0.5755 4.4757 9.0834 H 0 0 0 0 0 0 0.9772 5.3782 4.6392 H 0 0 0 0 0 0 -2.6859 1.8120 2.3953 H 0 0 0 0 0 0 0.2657 3.2052 -1.1660 H 0 0 0 0 0 0 2.7140 2.8270 -1.3890 H 0 0 0 0 0 0 2.3503 -0.7763 0.9827 H 0 0 0 0 0 0 -0.0980 -0.3727 1.1960 H 0 0 0 0 0 0 4.4509 -0.0613 0.0035 H 0 0 0 0 0 0 4.5943 1.3731 -0.9235 H 0 0 0 0 0 0 3.0160 5.3666 3.5566 H 0 0 0 0 0 0 4.7682 6.6000 2.3161 H 0 0 0 0 0 0 4.3826 7.2799 -0.0473 H 0 0 0 0 0 0 2.2247 6.7210 -1.1593 H 0 0 0 0 0 0 0.4666 5.4940 0.0873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01040941 > -124.664 > 5.10007e-05 > 1 > ZINC01040941-248 $$$$ ZINC01044295 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.0999 7.3549 -3.6692 C 0 0 0 0 0 0 0.2476 6.7183 -2.3396 C 0 0 0 0 0 0 -0.6181 5.7686 -1.7601 C 0 0 0 0 0 0 -0.2934 5.1753 -0.5249 C 0 0 0 0 0 0 0.9019 5.5202 0.1382 C 0 0 0 0 0 0 1.7640 6.4760 -0.4405 C 0 0 0 0 0 0 1.4405 7.0695 -1.6759 C 0 0 0 0 0 0 1.1740 4.9490 1.3258 N 0 0 0 0 0 0 2.2815 4.4717 1.9267 C 0 0 0 0 0 0 2.2063 3.9397 3.2376 C 0 0 0 0 0 0 3.2697 3.3767 3.8459 N 0 0 0 0 0 0 4.4338 3.3554 3.1540 C 0 0 0 0 0 0 5.5787 2.7700 3.7308 C 0 0 0 0 0 0 6.8035 2.7337 3.0375 C 0 0 0 0 0 0 6.8937 3.2891 1.7486 C 0 0 0 0 0 0 5.7570 3.8739 1.1581 C 0 0 0 0 0 0 4.5234 3.9148 1.8390 C 0 0 0 0 0 0 3.4428 4.4699 1.2392 N 0 0 0 0 0 0 1.0485 3.9454 3.9059 N 0 0 0 0 0 0 -0.1771 2.7783 3.6780 S 0 0 0 0 0 0 -0.8875 2.6946 4.9608 O 0 0 0 0 0 0 -0.8598 3.2064 2.4476 O 0 0 0 0 0 0 0.7414 1.2685 3.3801 C 0 0 0 0 0 0 1.0066 0.8632 2.0583 C 0 0 0 0 0 0 1.7830 -0.2891 1.8255 C 0 0 0 0 0 0 2.3074 -1.0295 2.9086 C 0 0 0 0 0 0 2.0179 -0.6200 4.2344 C 0 0 0 0 0 0 1.2392 0.5307 4.4688 C 0 0 0 0 0 0 3.0781 -2.1825 2.5999 N 0 0 0 0 0 0 4.0132 -2.7927 3.3480 C 0 0 0 0 0 0 4.3743 -2.4179 4.4599 O 0 0 0 0 0 0 4.6648 -4.0206 2.7271 C 0 0 0 0 0 0 -1.1805 7.4184 -3.8005 H 0 0 0 0 0 0 0.3059 8.3649 -3.7351 H 0 0 0 0 0 0 0.3122 6.7645 -4.4877 H 0 0 0 0 0 0 -1.5356 5.4908 -2.2579 H 0 0 0 0 0 0 -0.9711 4.4515 -0.0949 H 0 0 0 0 0 0 2.6787 6.7590 0.0591 H 0 0 0 0 0 0 2.1135 7.7955 -2.1077 H 0 0 0 0 0 0 0.3369 4.5446 1.7383 H 0 0 0 0 0 0 5.5058 2.3414 4.7196 H 0 0 0 0 0 0 7.6715 2.2790 3.4965 H 0 0 0 0 0 0 7.8327 3.2651 1.2118 H 0 0 0 0 0 0 5.8198 4.2975 0.1670 H 0 0 0 0 0 0 0.6140 4.8460 3.7884 H 0 0 0 0 0 0 0.6250 1.4446 1.2313 H 0 0 0 0 0 0 1.9855 -0.5860 0.8066 H 0 0 0 0 0 0 2.3860 -1.1720 5.0870 H 0 0 0 0 0 0 1.0342 0.8624 5.4765 H 0 0 0 0 0 0 2.9521 -2.5600 1.6748 H 0 0 0 0 0 0 5.2016 -3.7513 1.8177 H 0 0 0 0 0 0 5.3782 -4.4630 3.4233 H 0 0 0 0 0 0 3.9148 -4.7742 2.4871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01044295 > -27.0978 > 9.42221e-05 > 1 > ZINC01044295-249 $$$$ ZINC01049548 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.7006 0.0971 -1.0801 C 0 0 0 0 0 0 3.4695 -0.5929 -0.9245 O 0 0 0 0 0 0 2.3577 0.1332 -0.5573 C 0 0 0 0 0 0 2.3569 1.5314 -0.3351 C 0 0 0 0 0 0 1.1690 2.1866 0.0372 C 0 0 0 0 0 0 -0.0243 1.4554 0.1882 C 0 0 0 0 0 0 -0.0518 0.0593 -0.0280 C 0 0 0 0 0 0 1.1531 -0.5802 -0.3998 C 0 0 0 0 0 0 -1.3065 -0.7092 0.1170 C 0 0 0 0 0 0 -2.5594 -0.1650 -0.2082 C 0 0 0 0 0 0 -3.7231 -0.9503 -0.0617 C 0 0 0 0 0 0 -3.5850 -2.2796 0.4250 C 0 0 0 0 0 0 -4.6877 -3.1510 0.6251 C 0 0 0 0 0 0 -4.4944 -4.4550 1.1166 C 0 0 0 0 0 0 -3.1991 -4.9056 1.4177 C 0 0 0 0 0 0 -2.1045 -4.0446 1.2257 C 0 0 0 0 0 0 -2.2751 -2.7365 0.7334 C 0 0 0 0 0 0 -1.1836 -1.9639 0.5837 N 0 0 0 0 0 0 -5.0436 -0.3428 -0.4384 C 0 0 0 0 0 0 -5.8537 -0.9397 -1.1441 O 0 0 0 0 0 0 -5.2349 0.8740 0.0963 N 0 0 0 0 0 0 -6.3416 1.7538 -0.0365 C 0 0 0 0 0 0 -6.4915 2.7599 0.9441 C 0 0 0 0 0 0 -7.5569 3.6788 0.8659 C 0 0 0 0 0 0 -8.4689 3.6007 -0.2020 C 0 0 0 0 0 0 -8.3270 2.6113 -1.1925 C 0 0 0 0 0 0 -7.2624 1.6911 -1.1128 C 0 0 0 0 0 0 -9.8211 4.7720 -0.2780 S 0 0 0 0 0 0 -9.3081 6.1263 -0.0366 O 0 0 0 0 0 0 -10.6519 4.4633 -1.4488 O 0 0 0 0 0 0 -10.7495 4.3531 1.0810 N 0 0 0 0 0 0 5.0128 0.5705 -0.1483 H 0 0 0 0 0 0 5.4769 -0.6130 -1.3647 H 0 0 0 0 0 0 4.6387 0.8503 -1.8667 H 0 0 0 0 0 0 3.2534 2.1224 -0.4421 H 0 0 0 0 0 0 1.1748 3.2530 0.2097 H 0 0 0 0 0 0 -0.9234 1.9735 0.4852 H 0 0 0 0 0 0 1.1525 -1.6472 -0.5700 H 0 0 0 0 0 0 -2.6165 0.8318 -0.6215 H 0 0 0 0 0 0 -5.6989 -2.8453 0.4017 H 0 0 0 0 0 0 -5.3427 -5.1115 1.2585 H 0 0 0 0 0 0 -3.0442 -5.9070 1.7936 H 0 0 0 0 0 0 -1.1059 -4.3821 1.4557 H 0 0 0 0 0 0 -4.4984 1.1569 0.7229 H 0 0 0 0 0 0 -5.7980 2.8337 1.7695 H 0 0 0 0 0 0 -7.6845 4.4483 1.6139 H 0 0 0 0 0 0 -9.0300 2.5642 -2.0117 H 0 0 0 0 0 0 -7.1688 0.9512 -1.8945 H 0 0 0 0 0 0 -11.2528 3.4929 0.8762 H 0 0 0 0 0 0 -11.4024 5.1126 1.2611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01049548 > -45.7551 > 5.75272e-05 > 1 > ZINC01049548-250 $$$$ ZINC01049693 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.8113 -1.4241 12.2177 C 0 0 0 0 0 0 -3.8312 -2.5334 11.3503 C 0 0 0 0 0 0 -3.4917 -2.3725 9.9924 C 0 0 0 0 0 0 -3.1251 -1.1034 9.4963 C 0 0 0 0 0 0 -3.1147 0.0068 10.3682 C 0 0 0 0 0 0 -3.4540 -0.1537 11.7261 C 0 0 0 0 0 0 -2.7805 -0.9361 8.0269 C 0 0 0 0 0 0 -1.9271 0.1782 7.7960 O 0 0 0 0 0 0 -1.5395 0.4516 6.5028 C 0 0 0 0 0 0 -0.6835 1.5531 6.3145 C 0 0 0 0 0 0 -0.2340 1.9116 5.0296 C 0 0 0 0 0 0 -0.6338 1.1608 3.8993 C 0 0 0 0 0 0 -1.4993 0.0626 4.0831 C 0 0 0 0 0 0 -1.9471 -0.2939 5.3698 C 0 0 0 0 0 0 -0.2410 1.4629 2.5671 N 0 0 0 0 0 0 0.7547 2.2459 2.1153 C 0 0 0 0 0 0 1.5399 2.8603 2.8319 O 0 0 0 0 0 0 0.8973 2.3577 0.5975 C 0 0 0 0 0 0 0.0716 1.0288 -0.3469 S 0 0 0 0 0 0 0.5307 1.5311 -1.9740 C 0 0 0 0 0 0 1.1498 2.6655 -2.2998 N 0 0 0 0 0 0 1.3127 2.6245 -3.6796 N 0 0 0 0 0 0 0.7730 1.4722 -4.1065 C 0 0 0 0 0 0 0.2884 0.7794 -3.0552 N 0 0 0 0 0 0 -0.3157 -0.5028 -3.0463 N 0 0 0 0 0 0 0.7633 1.0764 -5.5177 C 0 0 0 0 0 0 1.8446 1.4185 -6.3535 C 0 0 0 0 0 0 1.8121 1.0264 -7.7000 C 0 0 0 0 0 0 0.7934 0.3291 -8.2359 N 0 0 0 0 0 0 -0.2435 0.0063 -7.4419 C 0 0 0 0 0 0 -0.3062 0.3532 -6.0834 C 0 0 0 0 0 0 -4.0710 -1.5468 13.2593 H 0 0 0 0 0 0 -4.1074 -3.5077 11.7267 H 0 0 0 0 0 0 -3.5116 -3.2274 9.3323 H 0 0 0 0 0 0 -2.8438 0.9847 9.9965 H 0 0 0 0 0 0 -3.4400 0.6990 12.3894 H 0 0 0 0 0 0 -3.7148 -0.8138 7.4770 H 0 0 0 0 0 0 -2.2962 -1.8487 7.6753 H 0 0 0 0 0 0 -0.3678 2.1333 7.1691 H 0 0 0 0 0 0 0.4121 2.7717 4.9402 H 0 0 0 0 0 0 -1.8261 -0.5237 3.2370 H 0 0 0 0 0 0 -2.6044 -1.1446 5.4598 H 0 0 0 0 0 0 -0.7417 0.9834 1.8340 H 0 0 0 0 0 0 1.9603 2.3615 0.3525 H 0 0 0 0 0 0 0.4969 3.3244 0.2901 H 0 0 0 0 0 0 0.4267 -1.1811 -3.1456 H 0 0 0 0 0 0 -0.7121 -0.6290 -2.1243 H 0 0 0 0 0 0 2.6833 1.9809 -5.9681 H 0 0 0 0 0 0 2.6265 1.2762 -8.3640 H 0 0 0 0 0 0 -1.0484 -0.5461 -7.9039 H 0 0 0 0 0 0 -1.1681 0.0754 -5.4955 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01049693 > -13.1193 > 0.0001768 > 1 > ZINC01049693-251 $$$$ ZINC01049705 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.8292 4.0816 11.6036 C 0 0 0 0 0 0 -3.7577 2.7224 11.2421 C 0 0 0 0 0 0 -3.4097 2.3605 9.9257 C 0 0 0 0 0 0 -3.1261 3.3553 8.9659 C 0 0 0 0 0 0 -3.2073 4.7164 9.3313 C 0 0 0 0 0 0 -3.5551 5.0786 10.6476 C 0 0 0 0 0 0 -2.7719 2.9558 7.5443 C 0 0 0 0 0 0 -1.9962 3.9474 6.8823 O 0 0 0 0 0 0 -1.6096 3.7175 5.5804 C 0 0 0 0 0 0 -0.8316 4.7147 4.9622 C 0 0 0 0 0 0 -0.3894 4.5705 3.6335 C 0 0 0 0 0 0 -0.7175 3.4094 2.8951 C 0 0 0 0 0 0 -1.5049 2.4128 3.5080 C 0 0 0 0 0 0 -1.9456 2.5597 4.8376 C 0 0 0 0 0 0 -0.3270 3.1905 1.5460 N 0 0 0 0 0 0 0.6143 3.8040 0.8070 C 0 0 0 0 0 0 1.3400 4.7083 1.2110 O 0 0 0 0 0 0 0.7720 3.3179 -0.6337 C 0 0 0 0 0 0 0.0519 1.6719 -0.9672 S 0 0 0 0 0 0 0.4977 1.5256 -2.6670 C 0 0 0 0 0 0 1.0499 2.4755 -3.4230 N 0 0 0 0 0 0 1.2317 1.9079 -4.6789 N 0 0 0 0 0 0 0.7682 0.6521 -4.6104 C 0 0 0 0 0 0 0.3168 0.3982 -3.3684 N 0 0 0 0 0 0 -0.1987 -0.8193 -2.8686 N 0 0 0 0 0 0 0.7976 -0.2716 -5.7415 C 0 0 0 0 0 0 1.8781 -0.2545 -6.6449 C 0 0 0 0 0 0 1.8826 -1.1597 -7.7221 C 0 0 0 0 0 0 0.8009 -2.0455 -7.8599 C 0 0 0 0 0 0 -0.2409 -2.0680 -7.0071 N 0 0 0 0 0 0 -0.2398 -1.1965 -5.9767 C 0 0 0 0 0 0 -4.0955 4.3598 12.6132 H 0 0 0 0 0 0 -3.9702 1.9573 11.9748 H 0 0 0 0 0 0 -3.3593 1.3159 9.6549 H 0 0 0 0 0 0 -3.0005 5.4862 8.6016 H 0 0 0 0 0 0 -3.6113 6.1219 10.9223 H 0 0 0 0 0 0 -3.7040 2.7854 7.0036 H 0 0 0 0 0 0 -2.2188 2.0154 7.5730 H 0 0 0 0 0 0 -0.5712 5.6051 5.5153 H 0 0 0 0 0 0 0.1948 5.3702 3.2042 H 0 0 0 0 0 0 -1.7760 1.5194 2.9651 H 0 0 0 0 0 0 -2.5416 1.7680 5.2639 H 0 0 0 0 0 0 -0.7790 2.4252 1.0684 H 0 0 0 0 0 0 1.8359 3.2967 -0.8739 H 0 0 0 0 0 0 0.3121 4.0554 -1.2923 H 0 0 0 0 0 0 0.5942 -1.4003 -2.6350 H 0 0 0 0 0 0 -0.6702 -0.5987 -2.0016 H 0 0 0 0 0 0 2.6955 0.4401 -6.5138 H 0 0 0 0 0 0 2.6967 -1.1731 -8.4318 H 0 0 0 0 0 0 0.7710 -2.7530 -8.6755 H 0 0 0 0 0 0 -1.1051 -1.2397 -5.3324 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 M END > ZINC01049705 > -11.0279 > 0.000138303 > 1 > ZINC01049705-252 $$$$ ZINC01049718 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.9159 -6.6271 0.6102 C 0 0 0 0 0 0 3.7396 -5.7533 1.3459 C 0 0 0 0 0 0 3.4252 -4.3818 1.4184 C 0 0 0 0 0 0 2.2892 -3.8763 0.7512 C 0 0 0 0 0 0 1.4623 -4.7578 0.0220 C 0 0 0 0 0 0 1.7764 -6.1292 -0.0508 C 0 0 0 0 0 0 1.9472 -2.4002 0.8520 C 0 0 0 0 0 0 1.1782 -1.9474 -0.2556 O 0 0 0 0 0 0 0.7911 -0.6259 -0.2896 C 0 0 0 0 0 0 0.0428 -0.2104 -1.4072 C 0 0 0 0 0 0 -0.3988 1.1206 -1.5310 C 0 0 0 0 0 0 -0.0901 2.0701 -0.5289 C 0 0 0 0 0 0 0.6516 1.6552 0.5965 C 0 0 0 0 0 0 1.0923 0.3230 0.7175 C 0 0 0 0 0 0 -0.5079 3.4282 -0.5655 N 0 0 0 0 0 0 -0.9927 4.1599 -1.5844 C 0 0 0 0 0 0 -1.1588 3.7427 -2.7273 O 0 0 0 0 0 0 -1.3513 5.6121 -1.2685 C 0 0 0 0 0 0 -0.6721 6.2404 0.3072 S 0 0 0 0 0 0 -1.3317 7.8755 0.2558 C 0 0 0 0 0 0 -2.1229 8.3722 -0.6972 N 0 0 0 0 0 0 -2.3832 9.6878 -0.3300 N 0 0 0 0 0 0 -1.7312 9.9062 0.8205 C 0 0 0 0 0 0 -1.0774 8.7913 1.1995 N 0 0 0 0 0 0 -0.2713 8.6056 2.3489 N 0 0 0 0 0 0 -1.7613 11.1952 1.5130 C 0 0 0 0 0 0 -2.4216 12.3622 1.2400 C 0 0 0 0 0 0 -2.0679 13.2825 2.2660 C 0 0 0 0 0 0 -1.2144 12.6111 3.0941 C 0 0 0 0 0 0 -1.0157 11.3395 2.6494 O 0 0 0 0 0 0 3.1567 -7.6789 0.5538 H 0 0 0 0 0 0 4.6126 -6.1354 1.8551 H 0 0 0 0 0 0 4.0602 -3.7179 1.9866 H 0 0 0 0 0 0 0.5851 -4.3822 -0.4854 H 0 0 0 0 0 0 1.1420 -6.7981 -0.6141 H 0 0 0 0 0 0 2.8755 -1.8296 0.9124 H 0 0 0 0 0 0 1.3941 -2.2486 1.7801 H 0 0 0 0 0 0 -0.1977 -0.9242 -2.1813 H 0 0 0 0 0 0 -0.9782 1.3830 -2.4029 H 0 0 0 0 0 0 0.8953 2.3580 1.3796 H 0 0 0 0 0 0 1.6599 0.0554 1.5949 H 0 0 0 0 0 0 -0.3837 3.9582 0.2847 H 0 0 0 0 0 0 -0.9954 6.2399 -2.0865 H 0 0 0 0 0 0 -2.4385 5.6956 -1.2528 H 0 0 0 0 0 0 0.6249 8.2653 2.0305 H 0 0 0 0 0 0 -0.1280 9.5203 2.7571 H 0 0 0 0 0 0 -3.0798 12.5226 0.3978 H 0 0 0 0 0 0 -2.3970 14.3053 2.3829 H 0 0 0 0 0 0 -0.6841 12.8753 3.9984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC01049718 > 25.9741 > 7.60097e-05 > 1 > ZINC01049718-253 $$$$ ZINC01049746 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0840 -6.6897 0.3133 C 0 0 0 0 0 0 -0.8093 -5.8755 1.2045 C 0 0 0 0 0 0 -0.5534 -4.4912 1.2620 C 0 0 0 0 0 0 0.4246 -3.9134 0.4249 C 0 0 0 0 0 0 1.1545 -4.7352 -0.4607 C 0 0 0 0 0 0 0.8988 -6.1194 -0.5186 C 0 0 0 0 0 0 0.7075 -2.4237 0.5087 C 0 0 0 0 0 0 1.2500 -1.9085 -0.7011 O 0 0 0 0 0 0 1.5607 -0.5680 -0.7625 C 0 0 0 0 0 0 2.0806 -0.0902 -1.9803 C 0 0 0 0 0 0 2.4285 1.2646 -2.1395 C 0 0 0 0 0 0 2.2556 2.1755 -1.0708 C 0 0 0 0 0 0 1.7423 1.6983 0.1530 C 0 0 0 0 0 0 1.3947 0.3426 0.3092 C 0 0 0 0 0 0 2.5909 3.5554 -1.1374 N 0 0 0 0 0 0 2.9001 4.3275 -2.1943 C 0 0 0 0 0 0 2.9382 3.9371 -3.3578 O 0 0 0 0 0 0 3.2071 5.7966 -1.9002 C 0 0 0 0 0 0 3.1906 6.2468 -0.1288 S 0 0 0 0 0 0 3.5439 7.9689 -0.2789 C 0 0 0 0 0 0 3.7815 8.6188 -1.4184 N 0 0 0 0 0 0 4.0165 9.9392 -1.0579 N 0 0 0 0 0 0 3.9124 10.0142 0.2807 C 0 0 0 0 0 0 3.6145 8.7905 0.7755 N 0 0 0 0 0 0 3.4142 8.4136 2.1281 N 0 0 0 0 0 0 4.1095 11.2724 1.0297 C 0 0 0 0 0 0 4.3711 12.4753 0.3376 C 0 0 0 0 0 0 4.5535 13.6625 1.0632 C 0 0 0 0 0 0 4.4688 13.6119 2.4629 C 0 0 0 0 0 0 4.2056 12.3769 3.0743 C 0 0 0 0 0 0 4.0313 11.2353 2.3823 N 0 0 0 0 0 0 -0.2802 -7.7513 0.2683 H 0 0 0 0 0 0 -1.5619 -6.3131 1.8444 H 0 0 0 0 0 0 -1.1119 -3.8732 1.9499 H 0 0 0 0 0 0 1.9117 -4.3038 -1.0999 H 0 0 0 0 0 0 1.4578 -6.7425 -1.2016 H 0 0 0 0 0 0 1.4054 -2.2625 1.3317 H 0 0 0 0 0 0 -0.2225 -1.9039 0.7448 H 0 0 0 0 0 0 2.2157 -0.7739 -2.8055 H 0 0 0 0 0 0 2.8311 1.5741 -3.0917 H 0 0 0 0 0 0 1.6052 2.3707 0.9871 H 0 0 0 0 0 0 1.0027 0.0273 1.2635 H 0 0 0 0 0 0 2.5742 4.0626 -0.2643 H 0 0 0 0 0 0 4.1855 6.0310 -2.3210 H 0 0 0 0 0 0 2.4768 6.4070 -2.4327 H 0 0 0 0 0 0 4.1648 7.7854 2.3755 H 0 0 0 0 0 0 3.5364 9.2607 2.6748 H 0 0 0 0 0 0 4.4298 12.4853 -0.7420 H 0 0 0 0 0 0 4.7542 14.5944 0.5549 H 0 0 0 0 0 0 4.6023 14.5027 3.0592 H 0 0 0 0 0 0 4.1339 12.3023 4.1494 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC01049746 > 2.39288 > 0.000128332 > 1 > ZINC01049746-254 $$$$ ZINC01049776 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.5410 -1.6485 12.3302 C 0 0 0 0 0 0 -3.5341 -2.7461 11.4478 C 0 0 0 0 0 0 -3.2174 -2.5556 10.0883 C 0 0 0 0 0 0 -2.9004 -1.2681 9.6054 C 0 0 0 0 0 0 -2.9168 -0.1700 10.4924 C 0 0 0 0 0 0 -3.2333 -0.3602 11.8519 C 0 0 0 0 0 0 -2.5803 -1.0695 8.1343 C 0 0 0 0 0 0 -1.7682 0.0763 7.9086 O 0 0 0 0 0 0 -1.4066 0.3801 6.6146 C 0 0 0 0 0 0 -0.5912 1.5129 6.4311 C 0 0 0 0 0 0 -0.1706 1.9037 5.1457 C 0 0 0 0 0 0 -0.5590 1.1548 4.0102 C 0 0 0 0 0 0 -1.3838 0.0250 4.1895 C 0 0 0 0 0 0 -1.8028 -0.3638 5.4766 C 0 0 0 0 0 0 -0.1937 1.4876 2.6775 N 0 0 0 0 0 0 0.7664 2.3126 2.2235 C 0 0 0 0 0 0 1.5365 2.9482 2.9380 O 0 0 0 0 0 0 0.8852 2.4466 0.7054 C 0 0 0 0 0 0 0.1002 1.0961 -0.2426 S 0 0 0 0 0 0 0.5013 1.6434 -1.8706 C 0 0 0 0 0 0 1.0800 2.8011 -2.1912 N 0 0 0 0 0 0 1.2121 2.7892 -3.5752 N 0 0 0 0 0 0 0.6962 1.6293 -4.0085 C 0 0 0 0 0 0 0.2553 0.9059 -2.9609 N 0 0 0 0 0 0 -0.3047 -0.3943 -2.9723 N 0 0 0 0 0 0 0.6649 1.2457 -5.4214 C 0 0 0 0 0 0 1.7595 1.5655 -6.2550 C 0 0 0 0 0 0 1.7525 1.2001 -7.6157 C 0 0 0 0 0 0 0.6477 0.5134 -8.1543 C 0 0 0 0 0 0 -0.4507 0.1958 -7.3327 C 0 0 0 0 0 0 -0.4426 0.5617 -5.9720 C 0 0 0 0 0 0 -3.7833 -1.7940 13.3731 H 0 0 0 0 0 0 -3.7723 -3.7343 11.8140 H 0 0 0 0 0 0 -3.2166 -3.4017 9.4167 H 0 0 0 0 0 0 -2.6840 0.8215 10.1310 H 0 0 0 0 0 0 -3.2400 0.4835 12.5267 H 0 0 0 0 0 0 -3.5250 -0.9716 7.5976 H 0 0 0 0 0 0 -2.0697 -1.9602 7.7643 H 0 0 0 0 0 0 -0.2846 2.0922 7.2896 H 0 0 0 0 0 0 0.4445 2.7865 5.0602 H 0 0 0 0 0 0 -1.7011 -0.5606 3.3393 H 0 0 0 0 0 0 -2.4294 -1.2377 5.5627 H 0 0 0 0 0 0 -0.6847 0.9988 1.9438 H 0 0 0 0 0 0 1.9437 2.4955 0.4463 H 0 0 0 0 0 0 0.4423 3.3997 0.4142 H 0 0 0 0 0 0 0.4135 -1.0213 -3.3068 H 0 0 0 0 0 0 -0.4908 -0.6366 -2.0083 H 0 0 0 0 0 0 2.6084 2.0967 -5.8473 H 0 0 0 0 0 0 2.5939 1.4502 -8.2458 H 0 0 0 0 0 0 0.6409 0.2353 -9.1986 H 0 0 0 0 0 0 -1.3020 -0.3248 -7.7472 H 0 0 0 0 0 0 -1.2963 0.3232 -5.3546 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01049776 > 27.8046 > 9.78913e-05 > 1 > ZINC01049776-255 $$$$ ZINC01052173 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8689 -9.0780 0.0445 C 0 0 0 0 0 0 0.7064 -8.3970 -1.1908 O 0 0 0 0 0 0 0.7307 -7.0198 -1.1818 C 0 0 0 0 0 0 0.5507 -6.3706 -2.4180 C 0 0 0 0 0 0 0.5603 -4.9650 -2.5045 C 0 0 0 0 0 0 0.7535 -4.1748 -1.3498 C 0 0 0 0 0 0 0.9334 -4.8245 -0.1054 C 0 0 0 0 0 0 0.9224 -6.2312 -0.0209 C 0 0 0 0 0 0 0.7590 -2.6884 -1.4750 C 0 0 0 0 0 0 0.5506 -2.0931 -2.5347 O 0 0 0 0 0 0 1.0176 -2.0580 -0.3026 O 0 0 0 0 0 0 1.0722 -0.6848 -0.2700 C 0 0 0 0 0 0 2.3498 -0.0871 -0.2373 C 0 0 0 0 0 0 2.4888 1.3121 -0.2102 C 0 0 0 0 0 0 1.3462 2.1410 -0.2067 C 0 0 0 0 0 0 0.0691 1.5438 -0.2158 C 0 0 0 0 0 0 -0.0899 0.1377 -0.2326 C 0 0 0 0 0 0 -1.4583 -0.4208 -0.2063 N 0 3 0 0 0 0 -2.3635 0.2717 -0.6614 O 0 0 0 0 0 0 -1.6390 -1.5214 0.3032 O 0 5 0 0 0 0 1.4561 3.6086 -0.1873 C 0 0 0 0 0 0 2.5935 4.2037 -0.1382 N 0 0 0 0 0 0 2.5918 5.5588 -0.1287 N 0 0 0 0 0 0 3.7007 6.3132 -0.0877 C 0 0 0 0 0 0 4.8429 5.8563 -0.1136 O 0 0 0 0 0 0 3.4630 7.7969 -0.0943 C 0 0 0 0 0 0 2.3611 8.3665 0.5874 C 0 0 0 0 0 0 2.1630 9.7614 0.5785 C 0 0 0 0 0 0 3.0671 10.5996 -0.0993 C 0 0 0 0 0 0 4.1767 10.0437 -0.7651 C 0 0 0 0 0 0 4.3746 8.6487 -0.7566 C 0 0 0 0 0 0 2.8624 11.9468 -0.0993 O 0 0 0 0 0 0 1.8384 -8.8610 0.4947 H 0 0 0 0 0 0 0.0764 -8.8208 0.7487 H 0 0 0 0 0 0 0.8194 -10.1530 -0.1284 H 0 0 0 0 0 0 0.4019 -6.9606 -3.3107 H 0 0 0 0 0 0 0.4174 -4.4952 -3.4679 H 0 0 0 0 0 0 1.0770 -4.2554 0.8016 H 0 0 0 0 0 0 1.0620 -6.6816 0.9497 H 0 0 0 0 0 0 3.2348 -0.7074 -0.2475 H 0 0 0 0 0 0 3.4809 1.7436 -0.1978 H 0 0 0 0 0 0 -0.8125 2.1689 -0.1996 H 0 0 0 0 0 0 0.5325 4.1897 -0.2159 H 0 0 0 0 0 0 1.6941 6.0140 -0.1683 H 0 0 0 0 0 0 1.6672 7.7464 1.1353 H 0 0 0 0 0 0 1.3204 10.1928 1.0997 H 0 0 0 0 0 0 4.8850 10.6739 -1.2825 H 0 0 0 0 0 0 5.2320 8.2262 -1.2624 H 0 0 0 0 0 0 3.5332 12.4322 -0.5539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01052173 > 34.7501 > 0.000104421 > 1 > ZINC01052173-256 $$$$ ZINC01055103 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.1934 5.0840 -0.9723 C 0 0 0 0 0 0 -7.0583 5.9358 -0.9434 O 0 0 0 0 0 0 -7.2496 7.2836 -0.7069 C 0 0 0 0 0 0 -8.5344 7.8808 -0.6356 C 0 0 0 0 0 0 -8.6764 9.2567 -0.3752 C 0 0 0 0 0 0 -7.5378 10.0560 -0.1771 C 0 0 0 0 0 0 -6.2581 9.4778 -0.2481 C 0 0 0 0 0 0 -6.1007 8.1043 -0.5258 C 0 0 0 0 0 0 -4.7953 7.6037 -0.5653 N 0 0 0 0 0 0 -4.3947 7.0210 -1.6217 C 0 0 0 0 0 0 -3.0553 6.4173 -1.8490 C 0 0 0 0 0 0 -2.7836 5.8913 -3.1321 C 0 0 0 0 0 0 -1.5360 5.3165 -3.4351 C 0 0 0 0 0 0 -0.5340 5.2516 -2.4513 C 0 0 0 0 0 0 -0.7906 5.7570 -1.1574 C 0 0 0 0 0 0 -2.0446 6.3458 -0.8524 C 0 0 0 0 0 0 -2.2810 6.8562 0.4091 O 0 0 0 0 0 0 -1.2288 7.2360 1.2021 C 0 0 0 0 0 0 0.0075 6.7288 1.0087 C 0 0 0 0 0 0 0.2634 5.6872 -0.0621 C 0 0 1 0 0 0 1.2197 5.9515 -0.5161 H 0 0 0 0 0 0 0.3684 4.2774 0.5132 C 0 0 0 0 0 0 -0.6530 3.7585 1.3384 C 0 0 0 0 0 0 -0.5486 2.4560 1.8601 C 0 0 0 0 0 0 0.5737 1.6620 1.5545 C 0 0 0 0 0 0 1.6028 2.1600 0.7218 C 0 0 0 0 0 0 1.4881 3.4731 0.2089 C 0 0 0 0 0 0 2.7736 1.3219 0.3896 N 0 3 0 0 0 0 2.8267 0.1888 0.8580 O 0 0 0 0 0 0 3.6381 1.7946 -0.3420 O 0 5 0 0 0 0 1.1340 7.1349 1.7835 C 0 0 0 0 0 0 2.0365 7.4905 2.4173 N 0 0 0 0 0 0 -1.6094 8.1465 2.1691 N 0 0 0 0 0 0 0.6792 4.7064 -2.7611 O 0 0 0 0 0 0 -8.8480 5.3211 -1.8119 H 0 0 0 0 0 0 -7.8640 4.0522 -1.0939 H 0 0 0 0 0 0 -8.7601 5.1407 -0.0419 H 0 0 0 0 0 0 -9.4342 7.3027 -0.7746 H 0 0 0 0 0 0 -9.6613 9.6974 -0.3211 H 0 0 0 0 0 0 -7.6433 11.1108 0.0311 H 0 0 0 0 0 0 -5.3856 10.0952 -0.0915 H 0 0 0 0 0 0 -5.0766 6.9426 -2.4743 H 0 0 0 0 0 0 -3.5382 5.9322 -3.9044 H 0 0 0 0 0 0 -1.3596 4.9321 -4.4290 H 0 0 0 0 0 0 -1.5247 4.3557 1.5695 H 0 0 0 0 0 0 -1.3328 2.0638 2.4918 H 0 0 0 0 0 0 0.6415 0.6619 1.9579 H 0 0 0 0 0 0 2.2629 3.8617 -0.4370 H 0 0 0 0 0 0 -0.9800 8.5404 2.8558 H 0 0 0 0 0 0 -2.5721 8.4557 2.2218 H 0 0 0 0 0 0 0.7334 4.3545 -3.6367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 3 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01055103 > 20_S_19_15_22_21 > 62.103 > 7.79502e-05 > 1 > 20_S_19_15_22_21 > 20_S_19_15_22_21 > ZINC01055103-257 $$$$ ZINC01055108 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8010 -9.2681 -1.4694 C 0 0 0 0 0 0 -0.4490 -8.8649 -1.3128 O 0 0 0 0 0 0 0.4960 -9.8258 -1.0083 C 0 0 0 0 0 0 0.2068 -11.2145 -0.9869 C 0 0 0 0 0 0 1.2013 -12.1529 -0.6535 C 0 0 0 0 0 0 2.4983 -11.7185 -0.3315 C 0 0 0 0 0 0 2.7997 -10.3453 -0.3517 C 0 0 0 0 0 0 1.8176 -9.3956 -0.7011 C 0 0 0 0 0 0 2.1936 -8.0485 -0.6836 N 0 0 0 0 0 0 2.0579 -7.3611 -1.7443 C 0 0 0 0 0 0 2.3881 -5.9219 -1.9178 C 0 0 0 0 0 0 2.2416 -5.3679 -3.2094 C 0 0 0 0 0 0 2.5473 -4.0184 -3.4626 C 0 0 0 0 0 0 3.0017 -3.1925 -2.4198 C 0 0 0 0 0 0 3.1397 -3.7224 -1.1176 C 0 0 0 0 0 0 2.8413 -5.0854 -0.8620 C 0 0 0 0 0 0 2.9981 -5.6016 0.4095 O 0 0 0 0 0 0 3.8552 -4.9970 1.2928 C 0 0 0 0 0 0 4.1986 -3.6988 1.1521 C 0 0 0 0 0 0 3.6110 -2.8538 0.0394 C 0 0 2 0 0 0 4.4294 -2.2356 -0.3326 H 0 0 0 0 0 0 2.4933 -1.9396 0.5338 C 0 0 0 0 0 0 1.3996 -2.4649 1.2558 C 0 0 0 0 0 0 0.3722 -1.6141 1.7031 C 0 0 0 0 0 0 0.4283 -0.2346 1.4256 C 0 0 0 0 0 0 1.5106 0.3096 0.6955 C 0 0 0 0 0 0 2.5396 -0.5560 0.2568 C 0 0 0 0 0 0 1.5625 1.7548 0.3920 N 0 3 0 0 0 0 2.5179 2.1801 -0.2501 O 0 0 0 0 0 0 0.6450 2.4645 0.7932 O 0 5 0 0 0 0 5.1225 -3.0500 2.0237 C 0 0 0 0 0 0 5.8856 -2.5484 2.7369 N 0 0 0 0 0 0 4.2732 -5.8622 2.2857 N 0 0 0 0 0 0 3.3112 -1.8881 -2.6802 O 0 0 0 0 0 0 -2.1737 -9.7732 -0.5772 H 0 0 0 0 0 0 -2.4213 -8.3867 -1.6311 H 0 0 0 0 0 0 -1.9244 -9.9202 -2.3349 H 0 0 0 0 0 0 -0.7769 -11.5899 -1.2207 H 0 0 0 0 0 0 0.9660 -13.2072 -0.6387 H 0 0 0 0 0 0 3.2620 -12.4354 -0.0671 H 0 0 0 0 0 0 3.7970 -10.0154 -0.0999 H 0 0 0 0 0 0 1.6669 -7.8469 -2.6438 H 0 0 0 0 0 0 1.8958 -5.9846 -4.0266 H 0 0 0 0 0 0 2.4320 -3.6302 -4.4640 H 0 0 0 0 0 0 1.3410 -3.5247 1.4639 H 0 0 0 0 0 0 -0.4624 -2.0211 2.2559 H 0 0 0 0 0 0 -0.3682 0.4088 1.7711 H 0 0 0 0 0 0 3.3669 -0.1541 -0.3111 H 0 0 0 0 0 0 3.9458 -6.8203 2.2926 H 0 0 0 0 0 0 4.9006 -5.6036 3.0356 H 0 0 0 0 0 0 3.1392 -1.6195 -3.5701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 3 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01055108 > 20_R_19_15_22_21 > 62.103 > 8.33882e-05 > 1 > 20_R_19_15_22_21 > 20_R_19_15_22_21 > ZINC01055108-258 $$$$ ZINC01055112 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.0369 10.4477 -1.5265 C 0 0 0 0 0 0 4.8705 9.6382 -1.5264 O 0 0 0 0 0 0 4.8381 8.5433 -0.6899 C 0 0 0 0 0 0 5.9021 8.1608 0.1638 C 0 0 0 0 0 0 5.7762 7.0288 0.9915 C 0 0 0 0 0 0 4.5954 6.2638 0.9722 C 0 0 0 0 0 0 3.5301 6.6215 0.1132 C 0 0 0 0 0 0 3.6612 7.7673 -0.6981 C 0 0 0 0 0 0 2.3304 5.9065 0.0703 N 0 0 0 0 0 0 2.3605 4.6496 -0.1183 C 0 0 0 0 0 0 1.1901 3.7340 -0.1769 C 0 0 0 0 0 0 1.4443 2.3583 -0.3778 C 0 0 0 0 0 0 0.3943 1.4243 -0.4369 C 0 0 0 0 0 0 -0.9364 1.8543 -0.2973 C 0 0 0 0 0 0 -1.2135 3.2254 -0.1038 C 0 0 0 0 0 0 -0.1565 4.1686 -0.0399 C 0 0 0 0 0 0 -0.4315 5.5068 0.1584 O 0 0 0 0 0 0 -1.6227 5.8926 0.7171 C 0 0 0 0 0 0 -2.6997 5.0779 0.7077 C 0 0 0 0 0 0 -2.6471 3.7154 0.0447 C 0 0 1 0 0 0 -3.1002 3.0348 0.7598 H 0 0 0 0 0 0 -3.3746 3.7014 -1.3058 C 0 0 0 0 0 0 -2.9138 4.5770 -2.3183 C 0 0 0 0 0 0 -3.5041 4.5844 -3.5948 C 0 0 0 0 0 0 -4.5633 3.7071 -3.8811 C 0 0 0 0 0 0 -5.0316 2.8310 -2.8849 C 0 0 0 0 0 0 -4.4580 2.8203 -1.5932 C 0 0 0 0 0 0 -5.0184 1.8893 -0.5971 N 0 3 0 0 0 0 -5.1924 0.7248 -0.9430 O 0 0 0 0 0 0 -5.3463 2.3394 0.4957 O 0 5 0 0 0 0 -3.9371 5.4467 1.3161 C 0 0 0 0 0 0 -4.9223 5.7912 1.8189 N 0 0 0 0 0 0 -1.5567 7.1677 1.2450 N 0 0 0 0 0 0 -1.9515 0.9430 -0.3455 O 0 0 0 0 0 0 6.9144 9.8823 -1.8429 H 0 0 0 0 0 0 5.9038 11.2697 -2.2298 H 0 0 0 0 0 0 6.2207 10.8822 -0.5430 H 0 0 0 0 0 0 6.8223 8.7227 0.2076 H 0 0 0 0 0 0 6.5865 6.7502 1.6488 H 0 0 0 0 0 0 4.5105 5.4096 1.6280 H 0 0 0 0 0 0 2.8455 8.0583 -1.3438 H 0 0 0 0 0 0 3.3273 4.1568 -0.2604 H 0 0 0 0 0 0 2.4595 2.0045 -0.4862 H 0 0 0 0 0 0 0.6234 0.3793 -0.5875 H 0 0 0 0 0 0 -2.0871 5.2456 -2.1213 H 0 0 0 0 0 0 -3.1373 5.2584 -4.3561 H 0 0 0 0 0 0 -5.0165 3.7056 -4.8621 H 0 0 0 0 0 0 -5.8484 2.1587 -3.1059 H 0 0 0 0 0 0 -0.6848 7.6820 1.2234 H 0 0 0 0 0 0 -2.3241 7.6211 1.7236 H 0 0 0 0 0 0 -1.6772 0.0504 -0.4957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 3 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01055112 > 20_S_19_15_22_21 > 66.4368 > 7.3078e-05 > 1 > 20_S_19_15_22_21 > 20_S_19_15_22_21 > ZINC01055112-259 $$$$ ZINC01055117 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.0835 -0.2630 -2.3425 C 0 0 0 0 0 0 0.1581 1.1156 -2.1039 O 0 0 0 0 0 0 -0.8694 1.8771 -1.5900 C 0 0 0 0 0 0 -2.1618 1.3770 -1.2953 C 0 0 0 0 0 0 -3.1487 2.2293 -0.7641 C 0 0 0 0 0 0 -2.8615 3.5865 -0.5284 C 0 0 0 0 0 0 -1.5818 4.1058 -0.8329 C 0 0 0 0 0 0 -0.5964 3.2389 -1.3484 C 0 0 0 0 0 0 -1.2434 5.4408 -0.5994 N 0 0 0 0 0 0 -1.9660 6.3594 -1.0996 C 0 0 0 0 0 0 -1.7666 7.8252 -0.9477 C 0 0 0 0 0 0 -2.6399 8.6817 -1.6557 C 0 0 0 0 0 0 -2.5130 10.0803 -1.5750 C 0 0 0 0 0 0 -1.5053 10.6487 -0.7772 C 0 0 0 0 0 0 -0.6275 9.8115 -0.0542 C 0 0 0 0 0 0 -0.7510 8.4012 -0.1368 C 0 0 0 0 0 0 0.1132 7.5866 0.5670 O 0 0 0 0 0 0 1.3292 8.0645 0.9826 C 0 0 0 0 0 0 1.5592 9.3897 1.1033 C 0 0 0 0 0 0 0.4685 10.4042 0.8204 C 0 0 2 0 0 0 0.9397 11.1609 0.1997 H 0 0 0 0 0 0 -0.1172 10.9973 2.1083 C 0 0 0 0 0 0 -0.7223 10.1121 3.0327 C 0 0 0 0 0 0 -1.3197 10.5918 4.2120 C 0 0 0 0 0 0 -1.3278 11.9704 4.4816 C 0 0 0 0 0 0 -0.7308 12.8623 3.5719 C 0 0 0 0 0 0 -0.1146 12.3951 2.3888 C 0 0 0 0 0 0 0.5091 13.3894 1.4969 N 0 3 0 0 0 0 1.6692 13.2038 1.1445 O 0 0 0 0 0 0 -0.1458 14.3878 1.2134 O 0 5 0 0 0 0 2.8287 9.9080 1.4995 C 0 0 0 0 0 0 3.8742 10.2823 1.8298 N 0 0 0 0 0 0 2.2200 7.0439 1.2542 N 0 0 0 0 0 0 -1.3795 12.0062 -0.7099 O 0 0 0 0 0 0 0.8215 -0.7230 -2.7392 H 0 0 0 0 0 0 -0.3433 -0.7874 -1.4220 H 0 0 0 0 0 0 -0.8760 -0.4072 -3.0780 H 0 0 0 0 0 0 -2.4194 0.3423 -1.4608 H 0 0 0 0 0 0 -4.1280 1.8386 -0.5304 H 0 0 0 0 0 0 -3.6254 4.2213 -0.1034 H 0 0 0 0 0 0 0.3890 3.6231 -1.5676 H 0 0 0 0 0 0 -2.8253 6.0817 -1.7179 H 0 0 0 0 0 0 -3.4195 8.2670 -2.2785 H 0 0 0 0 0 0 -3.1936 10.7065 -2.1334 H 0 0 0 0 0 0 -0.7416 9.0497 2.8321 H 0 0 0 0 0 0 -1.7786 9.9010 4.9053 H 0 0 0 0 0 0 -1.7902 12.3443 5.3840 H 0 0 0 0 0 0 -0.7353 13.9223 3.7822 H 0 0 0 0 0 0 3.1797 7.1931 1.5377 H 0 0 0 0 0 0 1.9517 6.0804 1.0965 H 0 0 0 0 0 0 -2.0136 12.4896 -1.2186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 3 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01055117 > 20_R_19_15_22_21 > 66.4723 > 3.72121e-05 > 1 > 20_R_19_15_22_21 > 20_R_19_15_22_21 > ZINC01055117-260 $$$$ ZINC01055130 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.5170 -14.5136 1.5850 C 0 0 0 0 0 0 1.5318 -13.6892 0.9802 O 0 0 0 0 0 0 1.7192 -12.3248 1.0091 C 0 0 0 0 0 0 0.7329 -11.5324 0.3907 C 0 0 0 0 0 0 0.8414 -10.1290 0.3715 C 0 0 0 0 0 0 1.9359 -9.4884 0.9834 C 0 0 0 0 0 0 2.9386 -10.2790 1.5922 C 0 0 0 0 0 0 2.8302 -11.6833 1.6099 C 0 0 0 0 0 0 2.0093 -8.0954 0.9245 N 0 0 0 0 0 0 2.2053 -7.4357 1.9938 C 0 0 0 0 0 0 2.3277 -5.9582 2.1150 C 0 0 0 0 0 0 2.5289 -5.4263 3.4079 C 0 0 0 0 0 0 2.6500 -4.0410 3.6110 C 0 0 0 0 0 0 2.5734 -3.1598 2.5214 C 0 0 0 0 0 0 2.3915 -3.6684 1.2143 C 0 0 0 0 0 0 2.2578 -5.0668 1.0086 C 0 0 0 0 0 0 2.0588 -5.5756 -0.2587 O 0 0 0 0 0 0 2.3166 -4.8220 -1.3732 C 0 0 0 0 0 0 2.4766 -3.4843 -1.3033 C 0 0 0 0 0 0 2.3626 -2.7368 0.0085 C 0 0 1 0 0 0 3.2689 -2.1328 0.0773 H 0 0 0 0 0 0 1.1602 -1.7994 0.0269 C 0 0 0 0 0 0 -0.1450 -2.3216 0.1468 C 0 0 0 0 0 0 -1.2546 -1.4569 0.1560 C 0 0 0 0 0 0 -1.0657 -0.0660 0.0415 C 0 0 0 0 0 0 0.2340 0.4769 -0.0842 C 0 0 0 0 0 0 1.3425 -0.4034 -0.0902 C 0 0 0 0 0 0 0.4312 1.9366 -0.2052 N 0 3 0 0 0 0 1.5814 2.3614 -0.2460 O 0 0 0 0 0 0 -0.5626 2.6543 -0.2496 O 0 5 0 0 0 0 2.7720 -2.6926 -2.4529 C 0 0 0 0 0 0 3.0303 -2.0393 -3.3736 N 0 0 0 0 0 0 2.3715 -5.5985 -2.5147 N 0 0 0 0 0 0 2.6707 -1.8203 2.7620 O 0 0 0 0 0 0 3.4889 -14.3906 1.1053 H 0 0 0 0 0 0 2.6103 -14.3060 2.6518 H 0 0 0 0 0 0 2.2267 -15.5587 1.4772 H 0 0 0 0 0 0 -0.1157 -12.0088 -0.0774 H 0 0 0 0 0 0 0.0756 -9.5416 -0.1138 H 0 0 0 0 0 0 3.8046 -9.8157 2.0414 H 0 0 0 0 0 0 3.6175 -12.2459 2.0865 H 0 0 0 0 0 0 2.2919 -7.9752 2.9422 H 0 0 0 0 0 0 2.5878 -6.0817 4.2649 H 0 0 0 0 0 0 2.7955 -3.6517 4.6088 H 0 0 0 0 0 0 -0.2992 -3.3893 0.2314 H 0 0 0 0 0 0 -2.2530 -1.8607 0.2487 H 0 0 0 0 0 0 -1.9262 0.5883 0.0483 H 0 0 0 0 0 0 2.3385 0.0042 -0.1981 H 0 0 0 0 0 0 2.2644 -6.6035 -2.4487 H 0 0 0 0 0 0 2.5750 -5.2392 -3.4381 H 0 0 0 0 0 0 2.2464 -1.2875 2.1056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 3 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01055130 > 20_S_19_15_22_21 > 59.6953 > 6.90623e-05 > 1 > 20_S_19_15_22_21 > 20_S_19_15_22_21 > ZINC01055130-261 $$$$ ZINC01055134 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -11.0778 9.2401 2.1043 C 0 0 0 0 0 0 -10.0440 9.7848 1.2977 O 0 0 0 0 0 0 -8.8191 9.1548 1.2981 C 0 0 0 0 0 0 -7.8165 9.7094 0.4793 C 0 0 0 0 0 0 -6.5341 9.1322 0.4165 C 0 0 0 0 0 0 -6.2256 7.9925 1.1838 C 0 0 0 0 0 0 -7.2323 7.4207 1.9962 C 0 0 0 0 0 0 -8.5157 7.9979 2.0574 C 0 0 0 0 0 0 -4.9465 7.4434 1.0787 N 0 0 0 0 0 0 -4.2729 7.2356 2.1370 C 0 0 0 0 0 0 -2.9087 6.6484 2.2195 C 0 0 0 0 0 0 -2.3043 6.5855 3.4945 C 0 0 0 0 0 0 -1.0185 6.0437 3.6610 C 0 0 0 0 0 0 -0.3113 5.5540 2.5520 C 0 0 0 0 0 0 -0.8876 5.6203 1.2621 C 0 0 0 0 0 0 -2.1911 6.1571 1.0938 C 0 0 0 0 0 0 -2.7778 6.2040 -0.1545 O 0 0 0 0 0 0 -2.0327 6.0554 -1.2944 C 0 0 0 0 0 0 -0.7739 5.5714 -1.2617 C 0 0 0 0 0 0 -0.1176 5.1466 0.0350 C 0 0 2 0 0 0 0.8376 5.6737 0.0622 H 0 0 0 0 0 0 0.1623 3.6479 0.0660 C 0 0 0 0 0 0 -0.8968 2.7318 0.2375 C 0 0 0 0 0 0 -0.6394 1.3489 0.2580 C 0 0 0 0 0 0 0.6775 0.8744 0.1035 C 0 0 0 0 0 0 1.7523 1.7761 -0.0742 C 0 0 0 0 0 0 1.4807 3.1652 -0.0911 C 0 0 0 0 0 0 3.1339 1.2771 -0.2373 N 0 3 0 0 0 0 3.3122 0.0638 -0.2696 O 0 0 0 0 0 0 4.0382 2.1017 -0.3231 O 0 5 0 0 0 0 0.0194 5.4363 -2.4399 C 0 0 0 0 0 0 0.6817 5.3364 -3.3846 N 0 0 0 0 0 0 -2.7355 6.4430 -2.4190 N 0 0 0 0 0 0 0.9248 5.0141 2.7581 O 0 0 0 0 0 0 -11.3266 8.2226 1.7999 H 0 0 0 0 0 0 -10.8045 9.2460 3.1603 H 0 0 0 0 0 0 -11.9771 9.8460 1.9936 H 0 0 0 0 0 0 -8.0364 10.5872 -0.1101 H 0 0 0 0 0 0 -5.7823 9.5716 -0.2225 H 0 0 0 0 0 0 -7.0311 6.5288 2.5710 H 0 0 0 0 0 0 -9.2519 7.5293 2.6913 H 0 0 0 0 0 0 -4.7047 7.5126 3.1038 H 0 0 0 0 0 0 -2.8267 6.9547 4.3652 H 0 0 0 0 0 0 -0.5743 5.9985 4.6453 H 0 0 0 0 0 0 -1.9121 3.0879 0.3529 H 0 0 0 0 0 0 -1.4534 0.6500 0.3902 H 0 0 0 0 0 0 0.8627 -0.1905 0.1193 H 0 0 0 0 0 0 2.2964 3.8599 -0.2386 H 0 0 0 0 0 0 -2.3635 6.4195 -3.3594 H 0 0 0 0 0 0 -3.6777 6.8033 -2.3281 H 0 0 0 0 0 0 1.1794 4.3902 2.0943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 3 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC01055134 > 20_R_19_15_22_21 > 59.7586 > 0.00011672 > 1 > 20_R_19_15_22_21 > 20_R_19_15_22_21 > ZINC01055134-262 $$$$ ZINC01055322 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.6051 -5.0161 -0.4407 C 0 0 0 0 0 0 3.1880 -5.2624 -0.9389 C 0 0 0 0 0 0 2.7764 -6.5975 -1.1452 C 0 0 0 0 0 0 1.4769 -6.8865 -1.5990 C 0 0 0 0 0 0 0.5756 -5.8397 -1.8568 C 0 0 0 0 0 0 0.9751 -4.5054 -1.6556 C 0 0 0 0 0 0 2.2761 -4.1981 -1.1892 C 0 0 0 0 0 0 2.6593 -2.7540 -0.9993 C 0 0 0 0 0 0 3.7287 -2.3178 -1.4221 O 0 0 0 0 0 0 1.7466 -2.0388 -0.3202 N 0 0 0 0 0 0 1.7451 -0.6608 0.0279 C 0 0 0 0 0 0 0.5174 -0.1004 0.4389 C 0 0 0 0 0 0 0.4374 1.2560 0.8091 C 0 0 0 0 0 0 1.5831 2.0786 0.7726 C 0 0 0 0 0 0 2.8208 1.5116 0.3910 C 0 0 0 0 0 0 2.9020 0.1553 0.0197 C 0 0 0 0 0 0 1.4791 3.5206 1.1806 C 0 0 0 0 0 0 0.6638 3.8838 2.0275 O 0 0 0 0 0 0 2.2753 4.3648 0.5074 N 0 0 0 0 0 0 2.3177 5.7004 0.7271 N 0 0 0 0 0 0 3.1138 6.4014 0.0011 C 0 0 0 0 0 0 3.2526 7.8675 0.1397 C 0 0 0 0 0 0 4.1749 8.5106 -0.7171 C 0 0 0 0 0 0 4.3727 9.9030 -0.6554 C 0 0 0 0 0 0 3.6483 10.6759 0.2674 C 0 0 0 0 0 0 2.7251 10.0524 1.1283 C 0 0 0 0 0 0 2.5214 8.6585 1.0725 C 0 0 0 0 0 0 1.6084 8.1228 1.9385 O 0 0 0 0 0 0 3.8491 12.0238 0.3172 O 0 0 0 0 0 0 4.6051 -4.3569 0.4278 H 0 0 0 0 0 0 5.0947 -5.9453 -0.1488 H 0 0 0 0 0 0 5.2069 -4.5543 -1.2242 H 0 0 0 0 0 0 3.4600 -7.4131 -0.9574 H 0 0 0 0 0 0 1.1752 -7.9121 -1.7558 H 0 0 0 0 0 0 -0.4189 -6.0605 -2.2172 H 0 0 0 0 0 0 0.2751 -3.7139 -1.8822 H 0 0 0 0 0 0 0.9298 -2.5658 -0.0581 H 0 0 0 0 0 0 -0.3789 -0.7027 0.4729 H 0 0 0 0 0 0 -0.5104 1.6714 1.1237 H 0 0 0 0 0 0 3.7250 2.1024 0.3943 H 0 0 0 0 0 0 3.8692 -0.2391 -0.2538 H 0 0 0 0 0 0 2.8750 4.0000 -0.2159 H 0 0 0 0 0 0 3.7246 5.9109 -0.7589 H 0 0 0 0 0 0 4.7450 7.9402 -1.4357 H 0 0 0 0 0 0 5.0815 10.3803 -1.3170 H 0 0 0 0 0 0 2.1612 10.6343 1.8423 H 0 0 0 0 0 0 1.5296 7.1785 1.8363 H 0 0 0 0 0 0 3.3211 12.4642 0.9659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01055322 > 35.9533 > 8.37643e-05 > 1 > ZINC01055322-263 $$$$ ZINC01055592 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.2508 -2.6506 -1.3579 C 0 0 0 0 0 0 -3.5423 -1.4961 -0.6060 C 0 0 0 0 0 0 -2.5163 -0.5834 -0.2911 C 0 0 0 0 0 0 -1.1931 -0.8210 -0.7208 C 0 0 0 0 0 0 -0.9102 -1.9743 -1.4865 C 0 0 0 0 0 0 -1.9352 -2.8884 -1.8002 C 0 0 0 0 0 0 -0.1405 0.1363 -0.3774 C 0 0 0 0 0 0 -0.2988 1.4475 -0.5545 N 0 0 0 0 0 0 0.9205 1.9181 -0.1536 C 0 0 0 0 0 0 1.8033 1.0077 0.2613 N 0 0 0 0 0 0 1.0805 -0.1283 0.1361 N 0 0 0 0 0 0 1.5595 -1.4157 0.4797 C 0 0 0 0 0 0 0.8063 -2.2784 1.3075 C 0 0 0 0 0 0 1.3061 -3.5518 1.6436 C 0 0 0 0 0 0 2.5647 -3.9642 1.1646 C 0 0 0 0 0 0 3.3268 -3.1010 0.3535 C 0 0 0 0 0 0 2.8271 -1.8277 0.0161 C 0 0 0 0 0 0 1.2643 3.3896 -0.1725 C 0 0 0 0 0 0 0.4783 4.2521 -0.5695 O 0 0 0 0 0 0 2.4950 3.6651 0.2847 N 0 0 0 0 0 0 3.0317 4.9075 0.3682 N 0 0 0 0 0 0 4.2247 5.0115 0.8345 C 0 0 0 0 0 0 4.9175 6.3088 0.9745 C 0 0 0 0 0 0 6.2321 6.2932 1.5020 C 0 0 0 0 0 0 6.9646 7.4869 1.6686 C 0 0 0 0 0 0 6.3822 8.7124 1.3059 C 0 0 0 0 0 0 5.0828 8.7423 0.7831 C 0 0 0 0 0 0 4.3421 7.5608 0.6120 C 0 0 0 0 0 0 3.0808 7.7016 0.0928 O 0 0 0 0 0 0 4.5144 9.9278 0.4303 O 0 0 0 0 0 0 7.0402 9.8927 1.4440 O 0 0 0 0 0 0 -4.0383 -3.3493 -1.6020 H 0 0 0 0 0 0 -4.5531 -1.3064 -0.2747 H 0 0 0 0 0 0 -2.7413 0.3079 0.2779 H 0 0 0 0 0 0 0.0950 -2.1601 -1.8362 H 0 0 0 0 0 0 -1.7128 -3.7699 -2.3843 H 0 0 0 0 0 0 -0.1572 -1.9678 1.6856 H 0 0 0 0 0 0 0.7239 -4.2110 2.2714 H 0 0 0 0 0 0 2.9481 -4.9410 1.4242 H 0 0 0 0 0 0 4.2956 -3.4140 -0.0081 H 0 0 0 0 0 0 3.4142 -1.1643 -0.6026 H 0 0 0 0 0 0 3.0490 2.8745 0.5871 H 0 0 0 0 0 0 4.7653 4.1156 1.1458 H 0 0 0 0 0 0 6.6959 5.3598 1.7864 H 0 0 0 0 0 0 7.9668 7.4652 2.0718 H 0 0 0 0 0 0 2.6438 6.8581 0.0081 H 0 0 0 0 0 0 3.6487 9.6947 0.1089 H 0 0 0 0 0 0 6.4406 10.5630 1.1334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01055592 > 46.4822 > 6.32453e-05 > 1 > ZINC01055592-264 $$$$ ZINC01057244 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.8518 5.3793 1.1383 C 0 0 0 0 0 0 1.4816 5.2990 0.5288 C 0 0 0 0 0 0 0.6360 6.2460 0.0067 C 0 0 0 0 0 0 -0.5590 5.6429 -0.3714 N 0 0 0 0 0 0 -0.4739 4.3725 -0.1512 N 0 0 0 0 0 0 0.7430 4.1262 0.3975 N 0 0 0 0 0 0 1.1099 2.7982 0.7333 C 0 0 0 0 0 0 0.2010 1.8085 1.2274 C 0 0 0 0 0 0 0.8283 0.6828 1.4403 N 0 0 0 0 0 0 2.1603 0.9442 1.0825 O 0 0 0 0 0 0 2.3082 2.2715 0.6473 N 0 0 0 0 0 0 -1.1702 1.9290 1.5001 N 0 0 0 0 0 0 0.8643 7.7009 -0.1330 C 0 0 0 0 0 0 -0.1546 8.5786 -0.1884 C 0 0 0 0 0 0 2.2011 8.0816 -0.2510 N 0 0 0 0 0 0 2.6006 9.3797 -0.3393 N 0 0 0 0 0 0 3.8642 9.6234 -0.4350 C 0 0 0 0 0 0 4.8872 8.5951 -0.5519 C 0 0 0 0 0 0 5.9813 8.6162 0.2373 C 0 0 0 0 0 0 7.0783 7.6337 0.2243 C 0 0 0 0 0 0 7.1142 6.5450 -0.6784 C 0 0 0 0 0 0 8.1796 5.6237 -0.6467 C 0 0 0 0 0 0 9.2205 5.7794 0.2872 C 0 0 0 0 0 0 9.1944 6.8590 1.1892 C 0 0 0 0 0 0 8.1285 7.7791 1.1563 C 0 0 0 0 0 0 4.4087 10.9639 -0.5039 C 0 0 0 0 0 0 3.8460 11.9672 0.2011 C 0 0 0 0 0 0 4.3024 13.3674 0.2367 C 0 0 0 0 0 0 5.4356 13.8167 -0.4807 C 0 0 0 0 0 0 5.8352 15.1661 -0.4167 C 0 0 0 0 0 0 5.1066 16.0822 0.3645 C 0 0 0 0 0 0 3.9771 15.6459 1.0813 C 0 0 0 0 0 0 3.5793 14.2963 1.0161 C 0 0 0 0 0 0 3.6257 5.2542 0.3804 H 0 0 0 0 0 0 3.0094 6.3365 1.6359 H 0 0 0 0 0 0 2.9985 4.6106 1.8970 H 0 0 0 0 0 0 -1.6972 1.1319 1.8235 H 0 0 0 0 0 0 -1.6803 2.7795 1.3075 H 0 0 0 0 0 0 0.0115 9.6382 -0.3107 H 0 0 0 0 0 0 -1.1789 8.2444 -0.1128 H 0 0 0 0 0 0 2.9371 7.3817 -0.2348 H 0 0 0 0 0 0 4.7338 7.8204 -1.2856 H 0 0 0 0 0 0 6.0856 9.4167 0.9587 H 0 0 0 0 0 0 6.3343 6.3994 -1.4089 H 0 0 0 0 0 0 8.1983 4.7967 -1.3418 H 0 0 0 0 0 0 10.0379 5.0730 0.3108 H 0 0 0 0 0 0 9.9921 6.9825 1.9073 H 0 0 0 0 0 0 8.1230 8.6021 1.8564 H 0 0 0 0 0 0 5.2786 11.1234 -1.1208 H 0 0 0 0 0 0 2.9765 11.7495 0.8078 H 0 0 0 0 0 0 6.0139 13.1385 -1.0883 H 0 0 0 0 0 0 6.7022 15.4978 -0.9691 H 0 0 0 0 0 0 5.4128 17.1173 0.4128 H 0 0 0 0 0 0 3.4141 16.3459 1.6812 H 0 0 0 0 0 0 2.7091 13.9767 1.5709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01057244 > 28.4338 > 8.89062e-05 > 1 > ZINC01057244-265 $$$$ ZINC01058449 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.7062 -5.1356 6.5927 C 0 0 0 0 0 0 2.0355 -6.2833 5.8237 O 0 0 0 0 0 0 1.6953 -6.2914 4.4886 C 0 0 0 0 0 0 1.0246 -5.2325 3.8319 C 0 0 0 0 0 0 0.7181 -5.3291 2.4628 C 0 0 0 0 0 0 1.0836 -6.4768 1.7279 C 0 0 0 0 0 0 1.7394 -7.5486 2.3709 C 0 0 0 0 0 0 2.0429 -7.4401 3.7507 C 0 0 0 0 0 0 2.0433 -8.6530 1.5972 O 0 0 0 0 0 0 2.7245 -9.7360 2.2130 C 0 0 0 0 0 0 0.8032 -6.6221 0.4194 N 0 0 0 0 0 0 0.8164 -5.8034 -0.6837 C 0 0 0 0 0 0 0.7392 -6.4504 -1.8323 N 0 0 0 0 0 0 0.7533 -5.6252 -2.8671 C 0 0 0 0 0 0 0.8357 -4.3074 -2.8640 N 0 0 0 0 0 0 0.9073 -3.8285 -1.6357 C 0 0 0 0 0 0 0.9013 -4.4954 -0.4949 N 0 0 0 0 0 0 0.9986 -2.4580 -1.5620 N 0 0 0 0 0 0 0.9687 -1.6538 -0.3500 C 0 0 0 0 0 0 1.1901 -0.1661 -0.5741 C 0 0 0 0 0 0 2.3052 0.3077 -1.2916 C 0 0 0 0 0 0 2.4721 1.6944 -1.4450 C 0 0 0 0 0 0 1.5230 2.5534 -0.8655 C 0 0 0 0 0 0 0.4611 2.1114 -0.1657 N 0 0 0 0 0 0 0.3045 0.7814 -0.0218 C 0 0 0 0 0 0 0.6744 -6.1861 -4.1205 N 0 0 0 0 0 0 0.7123 -7.6050 -4.4396 C 0 0 0 0 0 0 0.5111 -7.9247 -5.9128 C 0 0 0 0 0 0 -0.5956 -7.4247 -6.6256 C 0 0 0 0 0 0 -0.7434 -7.7738 -7.9786 C 0 0 0 0 0 0 0.2155 -8.6183 -8.5629 C 0 0 0 0 0 0 1.2696 -9.1132 -7.8871 N 0 0 0 0 0 0 1.4076 -8.7758 -6.5904 C 0 0 0 0 0 0 2.0450 -5.2806 7.6185 H 0 0 0 0 0 0 2.1984 -4.2420 6.2066 H 0 0 0 0 0 0 0.6282 -4.9713 6.6222 H 0 0 0 0 0 0 0.7311 -4.3350 4.3535 H 0 0 0 0 0 0 0.1986 -4.5127 1.9839 H 0 0 0 0 0 0 2.5468 -8.2343 4.2782 H 0 0 0 0 0 0 2.1334 -10.1721 3.0195 H 0 0 0 0 0 0 2.8996 -10.5177 1.4739 H 0 0 0 0 0 0 3.6959 -9.4271 2.6017 H 0 0 0 0 0 0 0.8905 -7.5900 0.1478 H 0 0 0 0 0 0 0.9261 -1.9900 -2.4501 H 0 0 0 0 0 0 1.7361 -2.0203 0.3340 H 0 0 0 0 0 0 0.0111 -1.8150 0.1477 H 0 0 0 0 0 0 3.0207 -0.3811 -1.7169 H 0 0 0 0 0 0 3.3123 2.0955 -1.9919 H 0 0 0 0 0 0 1.6218 3.6244 -0.9631 H 0 0 0 0 0 0 -0.5553 0.4645 0.5502 H 0 0 0 0 0 0 0.7632 -5.5248 -4.8743 H 0 0 0 0 0 0 1.6665 -8.0106 -4.0996 H 0 0 0 0 0 0 -0.0617 -8.1159 -3.8645 H 0 0 0 0 0 0 -1.3190 -6.7839 -6.1425 H 0 0 0 0 0 0 -1.5766 -7.4067 -8.5590 H 0 0 0 0 0 0 0.1315 -8.9074 -9.6001 H 0 0 0 0 0 0 2.2615 -9.1962 -6.0795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 M END > ZINC01058449 > -250.794 > 8.19463e-05 > 1 > ZINC01058449-266 $$$$ ZINC01062738 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.9648 -7.3962 3.2745 C 0 0 0 0 0 0 1.4028 -6.1037 2.8821 O 0 0 0 0 0 0 0.6771 -5.4343 1.9216 C 0 0 0 0 0 0 -0.5068 -5.9337 1.3230 C 0 0 0 0 0 0 -1.1837 -5.1793 0.3447 C 0 0 0 0 0 0 -0.6905 -3.9192 -0.0420 C 0 0 0 0 0 0 0.4808 -3.4081 0.5528 C 0 0 0 0 0 0 1.1595 -4.1715 1.5243 C 0 0 0 0 0 0 0.9987 -2.1011 0.1679 C 0 0 0 0 0 0 2.2315 -1.9453 -0.3255 N 0 0 0 0 0 0 2.3739 -0.6013 -0.5745 N 0 0 0 0 0 0 1.2192 -0.0465 -0.2039 C 0 0 0 0 0 0 0.3244 -0.9341 0.2745 N 0 0 0 0 0 0 -1.0136 -0.6864 0.7941 C 0 0 0 0 0 0 -2.0458 -0.5211 -0.3043 C 0 0 0 0 0 0 -3.1405 -1.2849 -0.4387 C 0 0 0 0 0 0 0.8630 1.6730 -0.3063 S 0 0 0 0 0 0 2.3623 2.2068 -1.1847 C 0 0 0 0 0 0 2.2641 3.6842 -1.4853 C 0 0 0 0 0 0 1.6921 4.0112 -2.6402 N 0 0 0 0 0 0 1.5995 5.3141 -2.7836 C 0 0 0 0 0 0 2.0050 6.2662 -1.9724 N 0 0 0 0 0 0 2.5527 5.7739 -0.8705 C 0 0 0 0 0 0 2.7227 4.5073 -0.5466 N 0 0 0 0 0 0 3.0169 6.6444 0.0872 N 0 0 0 0 0 0 2.9670 7.9787 0.2742 C 0 0 0 0 0 0 3.1157 8.8949 -0.7916 C 0 0 0 0 0 0 3.0805 10.2821 -0.5506 C 0 0 0 0 0 0 2.9035 10.7668 0.7590 C 0 0 0 0 0 0 2.7645 9.8606 1.8272 C 0 0 0 0 0 0 2.7997 8.4733 1.5857 C 0 0 0 0 0 0 1.0184 5.7293 -3.9386 N 0 0 0 0 0 0 0.9567 -8.0878 2.4309 H 0 0 0 0 0 0 1.6500 -7.7964 4.0216 H 0 0 0 0 0 0 -0.0285 -7.3609 3.7239 H 0 0 0 0 0 0 -0.9141 -6.8958 1.5938 H 0 0 0 0 0 0 -2.0806 -5.5711 -0.1127 H 0 0 0 0 0 0 -1.2046 -3.3474 -0.8008 H 0 0 0 0 0 0 2.0642 -3.7832 1.9701 H 0 0 0 0 0 0 -1.2954 -1.4977 1.4662 H 0 0 0 0 0 0 -0.9917 0.2195 1.4009 H 0 0 0 0 0 0 -1.8694 0.2772 -1.0129 H 0 0 0 0 0 0 -3.3559 -2.0897 0.2497 H 0 0 0 0 0 0 -3.8412 -1.1137 -1.2434 H 0 0 0 0 0 0 3.2448 2.0060 -0.5760 H 0 0 0 0 0 0 2.4703 1.6477 -2.1151 H 0 0 0 0 0 0 3.3048 6.1270 0.8996 H 0 0 0 0 0 0 3.2588 8.5421 -1.8024 H 0 0 0 0 0 0 3.1906 10.9725 -1.3738 H 0 0 0 0 0 0 2.8760 11.8312 0.9434 H 0 0 0 0 0 0 2.6301 10.2289 2.8336 H 0 0 0 0 0 0 2.6896 7.7946 2.4188 H 0 0 0 0 0 0 1.1306 6.6990 -4.1811 H 0 0 0 0 0 0 0.9152 5.0466 -4.6696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01062738 > -208.475 > 6.01082e-05 > 1 > ZINC01062738-267 $$$$ ZINC01064381 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.7246 6.9594 3.1161 C 0 0 0 0 0 0 2.8440 7.4268 1.7933 C 0 0 0 0 0 0 2.8075 6.5184 0.7181 C 0 0 0 0 0 0 2.6483 5.1372 0.9599 C 0 0 0 0 0 0 2.5285 4.6735 2.2886 C 0 0 0 0 0 0 2.5669 5.5823 3.3636 C 0 0 0 0 0 0 2.6050 4.1513 -0.2038 C 0 0 1 0 0 0 2.7402 4.6953 -1.1386 H 0 0 0 0 0 0 3.7724 3.1794 -0.1602 C 0 0 0 0 0 0 3.6038 1.8373 -0.1797 C 0 0 0 0 0 0 2.3593 1.2560 -0.2256 O 0 0 0 0 0 0 1.2295 2.0365 -0.2845 C 0 0 0 0 0 0 1.2844 3.3827 -0.2866 C 0 0 0 0 0 0 0.0885 4.1111 -0.2979 N 0 0 0 0 0 0 -0.1629 5.2787 -0.9095 C 0 0 0 0 0 0 0.6189 5.8636 -1.6580 O 0 0 0 0 0 0 -1.5619 5.7873 -0.7152 C 0 0 0 0 0 0 -2.2210 5.6496 0.5298 C 0 0 0 0 0 0 -3.5309 6.1402 0.6993 C 0 0 0 0 0 0 -4.1881 6.7799 -0.3690 C 0 0 0 0 0 0 -3.5322 6.9376 -1.6047 C 0 0 0 0 0 0 -2.2222 6.4480 -1.7744 C 0 0 0 0 0 0 0.0565 1.3067 -0.3548 N 0 0 0 0 0 0 -0.0514 -0.1386 -0.3355 C 0 0 0 0 0 0 -1.4666 -0.5802 -0.5353 C 0 0 0 0 0 0 -2.0785 -1.8024 -0.5013 C 0 0 0 0 0 0 -3.4554 -1.5732 -0.7775 C 0 0 0 0 0 0 -3.5850 -0.2261 -0.9615 C 0 0 0 0 0 0 -2.3827 0.3951 -0.8176 O 0 0 0 0 0 0 4.6144 0.8943 -0.1524 N 0 0 0 0 0 0 5.0745 3.7651 -0.1263 C 0 0 0 0 0 0 6.1538 4.1879 -0.1182 N 0 0 0 0 0 0 2.7551 7.6576 3.9400 H 0 0 0 0 0 0 2.9634 8.4832 1.6009 H 0 0 0 0 0 0 2.8917 6.8886 -0.2944 H 0 0 0 0 0 0 2.4067 3.6178 2.4864 H 0 0 0 0 0 0 2.4772 5.2231 4.3784 H 0 0 0 0 0 0 -0.7052 3.6502 0.1123 H 0 0 0 0 0 0 -1.7228 5.1842 1.3686 H 0 0 0 0 0 0 -4.0290 6.0350 1.6525 H 0 0 0 0 0 0 -5.1909 7.1603 -0.2376 H 0 0 0 0 0 0 -4.0304 7.4393 -2.4218 H 0 0 0 0 0 0 -1.7189 6.5793 -2.7227 H 0 0 0 0 0 0 -0.7962 1.7496 -0.6666 H 0 0 0 0 0 0 0.5815 -0.5570 -1.1192 H 0 0 0 0 0 0 0.3264 -0.5134 0.6164 H 0 0 0 0 0 0 -1.5936 -2.7471 -0.3023 H 0 0 0 0 0 0 -4.2513 -2.3018 -0.8356 H 0 0 0 0 0 0 -4.4181 0.4235 -1.1909 H 0 0 0 0 0 0 5.5971 1.1367 -0.1297 H 0 0 0 0 0 0 4.4074 -0.0939 -0.1852 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 3 0 0 0 M END > ZINC01064381 > 7_S_13_9_4_8 > 15.8658 > 6.0936e-05 > 1 > 7_S_13_9_4_8 > 7_S_13_9_4_8 > ZINC01064381-268 $$$$ ZINC01064384 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.6112 10.4044 -4.9266 C 0 0 0 0 0 0 -2.8029 9.9201 -5.4993 C 0 0 0 0 0 0 -3.5687 8.9521 -4.8218 C 0 0 0 0 0 0 -3.1452 8.4607 -3.5686 C 0 0 0 0 0 0 -1.9489 8.9494 -2.9985 C 0 0 0 0 0 0 -1.1845 9.9188 -3.6758 C 0 0 0 0 0 0 -3.9717 7.4092 -2.8342 C 0 0 2 0 0 0 -4.8638 7.1834 -3.4183 H 0 0 0 0 0 0 -4.5082 7.9378 -1.5142 C 0 0 0 0 0 0 -4.2961 7.3067 -0.3367 C 0 0 0 0 0 0 -3.5649 6.1463 -0.2489 O 0 0 0 0 0 0 -3.0436 5.5662 -1.3807 C 0 0 0 0 0 0 -3.2087 6.1026 -2.6055 C 0 0 0 0 0 0 -2.6057 5.4812 -3.7059 N 0 0 0 0 0 0 -3.0747 5.3820 -4.9592 C 0 0 0 0 0 0 -4.1888 5.7542 -5.3251 O 0 0 0 0 0 0 -2.1665 4.6450 -5.9004 C 0 0 0 0 0 0 -0.7621 4.8083 -5.8353 C 0 0 0 0 0 0 0.0767 4.1166 -6.7316 C 0 0 0 0 0 0 -0.4805 3.2653 -7.7047 C 0 0 0 0 0 0 -1.8776 3.1123 -7.7881 C 0 0 0 0 0 0 -2.7167 3.8043 -6.8928 C 0 0 0 0 0 0 -2.3586 4.3900 -1.1336 N 0 0 0 0 0 0 -2.1394 3.7875 0.1664 C 0 0 0 0 0 0 -1.4497 2.4657 0.0430 C 0 0 0 0 0 0 -0.9523 1.5813 0.9593 C 0 0 0 0 0 0 -0.4126 0.4927 0.2190 C 0 0 0 0 0 0 -0.6205 0.7906 -1.0976 C 0 0 0 0 0 0 -1.2516 1.9898 -1.2237 O 0 0 0 0 0 0 -4.7591 7.7210 0.8984 N 0 0 0 0 0 0 -5.2825 9.1357 -1.5873 C 0 0 0 0 0 0 -5.9344 10.0942 -1.5926 N 0 0 0 0 0 0 -1.0261 11.1488 -5.4469 H 0 0 0 0 0 0 -3.1316 10.2901 -6.4597 H 0 0 0 0 0 0 -4.4780 8.5808 -5.2743 H 0 0 0 0 0 0 -1.6147 8.5810 -2.0390 H 0 0 0 0 0 0 -0.2712 10.2915 -3.2352 H 0 0 0 0 0 0 -1.7726 4.9554 -3.5058 H 0 0 0 0 0 0 -0.3180 5.4772 -5.1117 H 0 0 0 0 0 0 1.1482 4.2465 -6.6796 H 0 0 0 0 0 0 0.1625 2.7385 -8.3951 H 0 0 0 0 0 0 -2.3076 2.4691 -8.5424 H 0 0 0 0 0 0 -3.7898 3.6907 -6.9664 H 0 0 0 0 0 0 -2.1686 3.7476 -1.8896 H 0 0 0 0 0 0 -3.0985 3.6594 0.6698 H 0 0 0 0 0 0 -1.5432 4.4646 0.7791 H 0 0 0 0 0 0 -0.9747 1.7031 2.0326 H 0 0 0 0 0 0 0.0667 -0.3974 0.6009 H 0 0 0 0 0 0 -0.3948 0.2854 -2.0263 H 0 0 0 0 0 0 -5.3261 8.5496 1.0274 H 0 0 0 0 0 0 -4.5704 7.1845 1.7333 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 3 0 0 0 M END > ZINC01064384 > 7_R_13_9_4_8 > 15.8658 > 6.96177e-05 > 1 > 7_R_13_9_4_8 > 7_R_13_9_4_8 > ZINC01064384-269 $$$$ ZINC01070008 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.6384 4.1352 5.5489 C 0 0 0 0 0 0 3.6581 3.1257 5.5814 C 0 0 0 0 0 0 3.5881 2.1770 4.5429 C 0 0 0 0 0 0 4.4907 2.2333 3.4595 C 0 0 0 0 0 0 5.4824 3.2434 3.4392 C 0 0 0 0 0 0 5.5509 4.1913 4.4786 C 0 0 0 0 0 0 4.3681 1.2307 2.4621 N 0 0 0 0 0 0 4.7996 1.2247 1.1884 C 0 0 0 0 0 0 5.3665 2.1850 0.6681 O 0 0 0 0 0 0 4.5074 -0.0557 0.3481 C 0 0 0 0 0 0 5.4444 -0.0436 -0.9175 C 0 0 0 0 0 0 5.4618 -1.3535 -1.7369 C 0 0 0 0 0 0 5.7983 -2.5706 -0.8699 C 0 0 0 0 0 0 4.8868 -2.6287 0.3593 C 0 0 0 0 0 0 4.9824 -1.3165 1.1563 C 0 0 0 0 0 0 3.0415 -0.0830 -0.0202 N 0 0 0 0 0 0 2.6480 0.4532 -1.2870 C 0 0 0 0 0 0 2.1582 -0.3930 -2.3092 C 0 0 0 0 0 0 1.7573 0.1447 -3.5465 C 0 0 0 0 0 0 1.8451 1.5309 -3.7746 C 0 0 0 0 0 0 2.3329 2.3798 -2.7632 C 0 0 0 0 0 0 2.7307 1.8451 -1.5232 C 0 0 0 0 0 0 2.0583 -0.3963 0.8810 C 0 0 0 0 0 0 2.2772 -0.5827 2.0826 O 0 0 0 0 0 0 0.5783 -0.4935 0.4592 C 0 0 0 0 0 0 0.2578 -1.9339 0.1920 C 0 0 0 0 0 0 0.3759 -2.8906 1.1203 N 0 0 0 0 0 0 0.7039 -2.7836 2.0718 H 0 0 0 0 0 0 0.0174 -4.0786 0.5875 N 0 0 0 0 0 0 -0.3114 -3.7317 -0.6479 C 0 0 0 0 0 0 -0.1967 -2.4148 -0.9628 N 0 0 0 0 0 0 -0.7522 -4.6482 -1.5873 N 0 0 0 0 0 0 4.6933 4.8636 6.3452 H 0 0 0 0 0 0 2.9595 3.0784 6.4041 H 0 0 0 0 0 0 2.8301 1.4079 4.5830 H 0 0 0 0 0 0 6.2051 3.3058 2.6392 H 0 0 0 0 0 0 6.3085 4.9610 4.4533 H 0 0 0 0 0 0 3.7870 0.4353 2.7032 H 0 0 0 0 0 0 5.2230 0.7934 -1.5800 H 0 0 0 0 0 0 6.4697 0.1439 -0.5926 H 0 0 0 0 0 0 6.1903 -1.2677 -2.5440 H 0 0 0 0 0 0 4.5049 -1.5175 -2.2249 H 0 0 0 0 0 0 6.8408 -2.5167 -0.5523 H 0 0 0 0 0 0 5.7020 -3.4862 -1.4550 H 0 0 0 0 0 0 5.1809 -3.4679 0.9909 H 0 0 0 0 0 0 3.8560 -2.8191 0.0570 H 0 0 0 0 0 0 6.0260 -1.1736 1.4440 H 0 0 0 0 0 0 4.4748 -1.4470 2.1088 H 0 0 0 0 0 0 2.0846 -1.4602 -2.1514 H 0 0 0 0 0 0 1.3815 -0.5092 -4.3202 H 0 0 0 0 0 0 1.5395 1.9426 -4.7258 H 0 0 0 0 0 0 2.4044 3.4437 -2.9385 H 0 0 0 0 0 0 3.1043 2.5139 -0.7603 H 0 0 0 0 0 0 -0.0482 -0.1450 1.2801 H 0 0 0 0 0 0 0.3120 0.1222 -0.3985 H 0 0 0 0 0 0 -1.0361 -5.5520 -1.2464 H 0 0 0 0 0 0 -1.2018 -4.2809 -2.4096 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC01070008 > -0.0274933 > 6.97656e-05 > 1 > ZINC01070008-270 $$$$ ZINC01073882 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7547 0.0553 -6.4429 C 0 0 0 0 0 0 0.0570 0.6282 -7.5182 C 0 0 0 0 0 0 -1.0088 1.5084 -7.2617 C 0 0 0 0 0 0 -1.3982 1.8289 -5.9467 C 0 0 0 0 0 0 -0.6960 1.2467 -4.8570 C 0 0 0 0 0 0 0.3830 0.3628 -5.1213 C 0 0 0 0 0 0 -1.1094 1.5979 -3.5422 C 0 0 0 0 0 0 -2.1872 2.4966 -3.3941 C 0 0 0 0 0 0 -2.8199 3.0161 -4.5353 C 0 0 0 0 0 0 -2.4216 2.6872 -5.7772 N 0 0 0 0 0 0 -3.9522 3.9468 -4.4724 C 0 0 0 0 0 0 -4.6597 4.4979 -5.5128 C 0 0 0 0 0 0 -5.7071 5.3696 -5.0895 C 0 0 0 0 0 0 -5.7902 5.4769 -3.7259 C 0 0 0 0 0 0 -4.5784 4.5045 -2.9347 S 0 0 0 0 0 0 -0.4664 1.0522 -2.2999 C 0 0 0 0 0 0 -0.2010 -0.1390 -2.1575 O 0 0 0 0 0 0 -0.2046 1.9762 -1.3687 N 0 0 0 0 0 0 0.4319 1.7092 -0.0844 C 0 0 0 0 0 0 -0.5484 1.0806 0.9207 C 0 0 0 0 0 0 0.1053 0.8262 2.2652 C 0 0 0 0 0 0 0.8529 -0.3541 2.4709 C 0 0 0 0 0 0 1.4696 -0.5929 3.7155 C 0 0 0 0 0 0 1.3371 0.3534 4.7500 C 0 0 0 0 0 0 0.5901 1.5302 4.5545 C 0 0 0 0 0 0 -0.0252 1.7683 3.3091 C 0 0 0 0 0 0 2.0983 0.0598 6.3436 S 0 0 0 0 0 0 2.6143 -1.3147 6.3776 O 0 0 0 0 0 0 2.9453 1.2048 6.7001 O 0 0 0 0 0 0 0.7708 0.0884 7.4036 N 0 0 0 0 0 0 1.5755 -0.6243 -6.6300 H 0 0 0 0 0 0 0.3371 0.3945 -8.5355 H 0 0 0 0 0 0 -1.5488 1.9543 -8.0820 H 0 0 0 0 0 0 0.9431 -0.1004 -4.3231 H 0 0 0 0 0 0 -2.5458 2.7551 -2.4093 H 0 0 0 0 0 0 -4.4541 4.2988 -6.5548 H 0 0 0 0 0 0 -6.3514 5.8775 -5.7930 H 0 0 0 0 0 0 -6.4844 6.0618 -3.1393 H 0 0 0 0 0 0 -0.4365 2.9279 -1.6083 H 0 0 0 0 0 0 1.2935 1.0544 -0.2310 H 0 0 0 0 0 0 0.8202 2.6481 0.3114 H 0 0 0 0 0 0 -1.4164 1.7268 1.0579 H 0 0 0 0 0 0 -0.9312 0.1338 0.5356 H 0 0 0 0 0 0 0.9573 -1.0785 1.6748 H 0 0 0 0 0 0 2.0440 -1.4932 3.8805 H 0 0 0 0 0 0 0.5005 2.2402 5.3642 H 0 0 0 0 0 0 -0.5944 2.6750 3.1615 H 0 0 0 0 0 0 0.2488 -0.7773 7.2893 H 0 0 0 0 0 0 1.1294 0.1662 8.3525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01073882 > -52.4856 > 9.78243e-05 > 1 > ZINC01073882-271 $$$$ ZINC01076718 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 9.3837 9.1120 1.3626 C 0 0 0 0 0 0 8.1946 8.5368 0.8742 C 0 0 0 0 0 0 7.1873 9.3566 0.3294 C 0 0 0 0 0 0 7.3667 10.7546 0.2710 C 0 0 0 0 0 0 8.5589 11.3282 0.7606 C 0 0 0 0 0 0 9.5656 10.5074 1.3054 C 0 0 0 0 0 0 6.2768 11.6327 -0.3094 C 0 0 0 0 0 0 5.2222 12.0012 0.7483 C 0 0 0 0 0 0 4.1370 12.8218 0.1945 N 0 0 0 0 0 0 4.2109 14.2163 0.2958 C 0 0 0 0 0 0 3.2235 14.9768 -0.2195 C 0 0 0 0 0 0 2.0753 14.3666 -0.8887 C 0 0 0 0 0 0 1.1681 15.0563 -1.3480 O 0 0 0 0 0 0 2.0576 12.9748 -0.9847 N 0 0 0 0 0 0 3.0233 12.2687 -0.4784 C 0 0 0 0 0 0 3.0364 10.4424 -0.5805 S 0 0 0 0 0 0 1.5217 10.1230 -1.5408 C 0 0 0 0 0 0 1.2262 8.6393 -1.7512 C 0 0 0 0 0 0 0.7159 8.2748 -2.8076 O 0 0 0 0 0 0 1.5494 7.8182 -0.7353 N 0 0 0 0 0 0 1.4127 6.4073 -0.6258 C 0 0 0 0 0 0 0.5498 5.6352 -1.4406 C 0 0 0 0 0 0 0.4570 4.2418 -1.2598 C 0 0 0 0 0 0 1.2172 3.6032 -0.2606 C 0 0 0 0 0 0 1.1266 2.2079 -0.0777 C 0 0 0 0 0 0 1.8879 1.5766 0.9252 C 0 0 0 0 0 0 2.7411 2.3377 1.7477 C 0 0 0 0 0 0 2.8349 3.7319 1.5689 C 0 0 0 0 0 0 2.0749 4.3691 0.5656 C 0 0 0 0 0 0 2.1647 5.7640 0.3812 C 0 0 0 0 0 0 5.2707 14.8738 0.8993 N 0 0 0 0 0 0 10.1571 8.4826 1.7787 H 0 0 0 0 0 0 8.0561 7.4661 0.9154 H 0 0 0 0 0 0 6.2777 8.9087 -0.0447 H 0 0 0 0 0 0 8.7083 12.3974 0.7187 H 0 0 0 0 0 0 10.4792 10.9477 1.6780 H 0 0 0 0 0 0 5.8197 11.1126 -1.1516 H 0 0 0 0 0 0 6.7221 12.5384 -0.7233 H 0 0 0 0 0 0 5.7062 12.5201 1.5742 H 0 0 0 0 0 0 4.8233 11.1010 1.2145 H 0 0 0 0 0 0 3.2599 16.0544 -0.1558 H 0 0 0 0 0 0 1.6106 10.6100 -2.5127 H 0 0 0 0 0 0 0.6683 10.5755 -1.0351 H 0 0 0 0 0 0 2.0201 8.2752 0.0300 H 0 0 0 0 0 0 -0.0581 6.0886 -2.2090 H 0 0 0 0 0 0 -0.2041 3.6687 -1.8930 H 0 0 0 0 0 0 0.4743 1.6172 -0.7043 H 0 0 0 0 0 0 1.8168 0.5073 1.0631 H 0 0 0 0 0 0 3.3243 1.8517 2.5164 H 0 0 0 0 0 0 3.4924 4.3065 2.2046 H 0 0 0 0 0 0 2.8223 6.3387 1.0164 H 0 0 0 0 0 0 6.0467 14.3784 1.3133 H 0 0 0 0 0 0 5.3069 15.8808 0.9730 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01076718 > 14.5535 > 0.00011974 > 1 > ZINC01076718-272 $$$$ ZINC01076725 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.8720 8.7319 3.4565 C 0 0 0 0 0 0 -1.7695 9.2994 2.5176 O 0 0 0 0 0 0 -1.9962 8.6644 1.3514 C 0 0 0 0 0 0 -1.4367 7.6055 1.0554 O 0 0 0 0 0 0 -2.9867 9.3732 0.4641 C 0 0 0 0 0 0 -3.3930 10.6879 0.8134 C 0 0 0 0 0 0 -4.3010 11.4101 0.0198 C 0 0 0 0 0 0 -4.8185 10.8320 -1.1482 C 0 0 0 0 0 0 -4.4348 9.5317 -1.5156 C 0 0 0 0 0 0 -3.5339 8.7793 -0.7192 C 0 0 0 0 0 0 -3.1445 7.4579 -1.1002 N 0 0 0 0 0 0 -3.7225 6.5675 -1.9290 C 0 0 0 0 0 0 -4.7616 6.7712 -2.5522 O 0 0 0 0 0 0 -3.0334 5.2085 -2.0790 C 0 0 0 0 0 0 -1.5020 5.0126 -1.1099 S 0 0 0 0 0 0 -1.0268 3.2909 -1.4954 C 0 0 0 0 0 0 -1.7203 2.5526 -2.3087 N 0 0 0 0 0 0 -1.3247 1.2430 -2.5828 C 0 0 0 0 0 0 -1.9703 0.5185 -3.3364 O 0 0 0 0 0 0 -0.1013 0.7643 -1.9398 C 0 0 0 0 0 0 0.5964 1.5556 -1.0995 C 0 0 0 0 0 0 0.1435 2.8531 -0.8331 N 0 0 0 0 0 0 0.9002 3.7062 0.0940 C 0 0 0 0 0 0 1.8909 4.6299 -0.6354 C 0 0 0 0 0 0 2.6081 5.5566 0.3257 C 0 0 0 0 0 0 2.0239 6.7911 0.6786 C 0 0 0 0 0 0 2.6865 7.6586 1.5682 C 0 0 0 0 0 0 3.9328 7.2922 2.1123 C 0 0 0 0 0 0 4.5168 6.0585 1.7647 C 0 0 0 0 0 0 3.8563 5.1917 0.8721 C 0 0 0 0 0 0 1.7524 1.0318 -0.5437 N 0 0 0 0 0 0 -0.8028 9.3696 4.3376 H 0 0 0 0 0 0 -1.2148 7.7464 3.7747 H 0 0 0 0 0 0 0.1262 8.6309 3.0292 H 0 0 0 0 0 0 -3.0081 11.1741 1.6980 H 0 0 0 0 0 0 -4.5948 12.4105 0.3041 H 0 0 0 0 0 0 -5.5101 11.3843 -1.7678 H 0 0 0 0 0 0 -4.8482 9.1345 -2.4299 H 0 0 0 0 0 0 -2.3378 7.0933 -0.6047 H 0 0 0 0 0 0 -2.8087 5.0483 -3.1337 H 0 0 0 0 0 0 -3.7406 4.4328 -1.7840 H 0 0 0 0 0 0 0.2294 -0.2395 -2.1623 H 0 0 0 0 0 0 0.2226 4.2934 0.7134 H 0 0 0 0 0 0 1.4394 3.0967 0.8174 H 0 0 0 0 0 0 2.6235 4.0340 -1.1811 H 0 0 0 0 0 0 1.3800 5.2343 -1.3851 H 0 0 0 0 0 0 1.0668 7.0767 0.2652 H 0 0 0 0 0 0 2.2403 8.6069 1.8290 H 0 0 0 0 0 0 4.4426 7.9583 2.7932 H 0 0 0 0 0 0 5.4741 5.7788 2.1802 H 0 0 0 0 0 0 4.3137 4.2495 0.6073 H 0 0 0 0 0 0 2.0544 0.0851 -0.7251 H 0 0 0 0 0 0 2.3175 1.5526 0.1107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01076725 > 18.2261 > 0.000120121 > 1 > ZINC01076725-273 $$$$ ZINC01076729 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.6375 15.2039 0.7724 C 0 0 0 0 0 0 -4.3480 13.8749 0.3768 O 0 0 0 0 0 0 -3.3986 13.1849 1.0340 C 0 0 0 0 0 0 -2.7548 13.6466 1.9780 O 0 0 0 0 0 0 -3.2054 11.8036 0.5034 C 0 0 0 0 0 0 -2.2384 10.9628 1.0977 C 0 0 0 0 0 0 -2.0312 9.6545 0.6190 C 0 0 0 0 0 0 -2.7811 9.1609 -0.4686 C 0 0 0 0 0 0 -3.7587 9.9952 -1.0606 C 0 0 0 0 0 0 -3.9650 11.3036 -0.5807 C 0 0 0 0 0 0 -2.5227 7.8260 -0.8823 N 0 0 0 0 0 0 -2.8414 7.2025 -2.0314 C 0 0 0 0 0 0 -3.4569 7.7213 -2.9595 O 0 0 0 0 0 0 -2.3987 5.7459 -2.1550 C 0 0 0 0 0 0 -0.7930 5.3951 -1.3695 S 0 0 0 0 0 0 -0.6355 3.5951 -1.6552 C 0 0 0 0 0 0 -1.5702 2.9121 -2.2444 N 0 0 0 0 0 0 -1.4214 1.5395 -2.4458 C 0 0 0 0 0 0 -2.2959 0.8690 -2.9892 O 0 0 0 0 0 0 -0.1761 0.9266 -1.9855 C 0 0 0 0 0 0 0.7761 1.6629 -1.3772 C 0 0 0 0 0 0 0.5711 3.0336 -1.1778 N 0 0 0 0 0 0 1.6189 3.8307 -0.5262 C 0 0 0 0 0 0 2.5523 4.5132 -1.5409 C 0 0 0 0 0 0 3.6073 5.3544 -0.8513 C 0 0 0 0 0 0 3.3100 6.6783 -0.4657 C 0 0 0 0 0 0 4.2848 7.4617 0.1820 C 0 0 0 0 0 0 5.5593 6.9240 0.4464 C 0 0 0 0 0 0 5.8589 5.6026 0.0623 C 0 0 0 0 0 0 4.8848 4.8182 -0.5855 C 0 0 0 0 0 0 1.9329 1.0083 -0.9861 N 0 0 0 0 0 0 -3.7555 15.8386 0.6762 H 0 0 0 0 0 0 -5.4250 15.6163 0.1419 H 0 0 0 0 0 0 -4.9777 15.2355 1.8083 H 0 0 0 0 0 0 -1.6477 11.3218 1.9291 H 0 0 0 0 0 0 -1.2833 9.0376 1.0954 H 0 0 0 0 0 0 -4.3703 9.6536 -1.8822 H 0 0 0 0 0 0 -4.7172 11.9147 -1.0584 H 0 0 0 0 0 0 -1.9593 7.2734 -0.2552 H 0 0 0 0 0 0 -2.3405 5.4797 -3.2112 H 0 0 0 0 0 0 -3.1672 5.1139 -1.7096 H 0 0 0 0 0 0 -0.0393 -0.1316 -2.1528 H 0 0 0 0 0 0 1.1792 4.5709 0.1413 H 0 0 0 0 0 0 2.2090 3.2062 0.1427 H 0 0 0 0 0 0 3.0376 3.7618 -2.1650 H 0 0 0 0 0 0 1.9884 5.1499 -2.2231 H 0 0 0 0 0 0 2.3343 7.0975 -0.6664 H 0 0 0 0 0 0 4.0555 8.4763 0.4746 H 0 0 0 0 0 0 6.3074 7.5259 0.9419 H 0 0 0 0 0 0 6.8377 5.1915 0.2634 H 0 0 0 0 0 0 5.1245 3.8063 -0.8785 H 0 0 0 0 0 0 2.0629 0.0163 -1.1261 H 0 0 0 0 0 0 2.6897 1.4853 -0.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01076729 > 9.36503 > 0.000154663 > 1 > ZINC01076729-274 $$$$ ZINC01076844 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.6427 7.1533 0.2367 C 0 0 0 0 0 0 5.9366 5.7842 0.0863 C 0 0 0 0 0 0 4.9351 4.8905 -0.3406 C 0 0 0 0 0 0 3.6358 5.3646 -0.6184 C 0 0 0 0 0 0 3.3442 6.7364 -0.4669 C 0 0 0 0 0 0 4.3465 7.6292 -0.0403 C 0 0 0 0 0 0 2.5525 4.4064 -1.0705 C 0 0 0 0 0 0 1.7257 3.8845 0.1172 C 0 0 0 0 0 0 0.6490 2.9793 -0.3057 N 0 0 0 0 0 0 0.8741 1.5972 -0.3032 C 0 0 0 0 0 0 -0.1037 0.7604 -0.7063 C 0 0 0 0 0 0 -1.3980 1.2748 -1.1518 C 0 0 0 0 0 0 -2.2947 0.5143 -1.5084 O 0 0 0 0 0 0 -1.5674 2.6597 -1.1560 N 0 0 0 0 0 0 -0.6073 3.4406 -0.7617 C 0 0 0 0 0 0 -0.7923 5.2606 -0.7473 S 0 0 0 0 0 0 -2.4593 5.4594 -1.4561 C 0 0 0 0 0 0 -2.9408 6.9080 -1.5063 C 0 0 0 0 0 0 -3.6419 7.2657 -2.4494 O 0 0 0 0 0 0 -2.5511 7.6921 -0.4840 N 0 0 0 0 0 0 -2.8348 9.0539 -0.2234 C 0 0 0 0 0 0 -2.1360 9.6122 0.8683 C 0 0 0 0 0 0 -2.3525 10.9596 1.2139 C 0 0 0 0 0 0 -3.2649 11.7156 0.4621 C 0 0 0 0 0 0 -3.9231 11.0835 -0.6061 C 0 0 0 0 0 0 -3.7143 9.7926 -0.9327 N 0 0 0 0 0 0 -3.5666 13.3710 0.8433 Cl 0 0 0 0 0 0 2.0757 1.0290 0.0879 N 0 0 0 0 0 0 6.4120 7.8387 0.5621 H 0 0 0 0 0 0 6.9320 5.4202 0.2964 H 0 0 0 0 0 0 5.1706 3.8424 -0.4557 H 0 0 0 0 0 0 2.3521 7.1084 -0.6794 H 0 0 0 0 0 0 4.1221 8.6800 0.0721 H 0 0 0 0 0 0 3.0075 3.5709 -1.6041 H 0 0 0 0 0 0 1.9161 4.9134 -1.7962 H 0 0 0 0 0 0 1.3240 4.7170 0.6935 H 0 0 0 0 0 0 2.3860 3.3836 0.8235 H 0 0 0 0 0 0 0.0476 -0.3090 -0.7157 H 0 0 0 0 0 0 -2.4649 5.0459 -2.4655 H 0 0 0 0 0 0 -3.1753 4.8804 -0.8724 H 0 0 0 0 0 0 -1.9435 7.2380 0.1767 H 0 0 0 0 0 0 -1.4335 9.0286 1.4443 H 0 0 0 0 0 0 -1.8257 11.4064 2.0441 H 0 0 0 0 0 0 -4.6353 11.6237 -1.2124 H 0 0 0 0 0 0 2.2235 0.0295 0.0854 H 0 0 0 0 0 0 2.8590 1.5843 0.3995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01076844 > -17.7286 > 7.73266e-05 > 1 > ZINC01076844-275 $$$$ ZINC01076982 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.6869 1.6220 1.5720 C 0 0 0 0 0 0 3.9643 0.6540 0.9878 C 0 0 0 0 0 0 2.4811 0.4424 1.2149 C 0 0 0 0 0 0 1.7001 0.6173 -0.0037 N 0 0 0 0 0 0 1.4014 1.7555 -0.6693 C 0 0 0 0 0 0 0.6585 1.5611 -1.7611 N 0 0 0 0 0 0 0.4472 0.2039 -1.8218 N 0 0 0 0 0 0 1.0800 -0.3094 -0.7638 C 0 0 0 0 0 0 1.1280 -2.0320 -0.3795 S 0 0 0 0 0 0 0.2106 -2.6813 -1.8212 C 0 0 0 0 0 0 0.0512 -4.2017 -1.8459 C 0 0 0 0 0 0 -0.3327 -4.7436 -2.8795 O 0 0 0 0 0 0 0.3558 -4.8555 -0.7111 N 0 0 0 0 0 0 0.3125 -6.2458 -0.4224 C 0 0 0 0 0 0 -0.4504 -7.1775 -1.1659 C 0 0 0 0 0 0 -0.4564 -8.5401 -0.8080 C 0 0 0 0 0 0 0.3009 -8.9952 0.2952 C 0 0 0 0 0 0 1.0372 -8.0602 1.0521 C 0 0 0 0 0 0 1.0439 -6.6975 0.6960 C 0 0 0 0 0 0 0.2976 -10.4412 0.6957 C 0 0 0 0 0 0 0.4339 -10.7963 1.8601 O 0 0 0 0 0 0 0.2145 -11.3210 -0.2936 N 0 0 0 0 0 0 1.8811 3.1075 -0.2367 C 0 0 0 0 0 0 1.3843 3.3406 1.0756 O 0 0 0 0 0 0 1.8127 4.4673 1.7403 C 0 0 0 0 0 0 2.6188 5.4797 1.1611 C 0 0 0 0 0 0 3.0149 6.5967 1.9229 C 0 0 0 0 0 0 2.6113 6.7170 3.2657 C 0 0 0 0 0 0 1.8076 5.7186 3.8465 C 0 0 0 0 0 0 1.4118 4.6025 3.0846 C 0 0 0 0 0 0 4.2354 2.3274 2.2561 H 0 0 0 0 0 0 5.7443 1.7242 1.3744 H 0 0 0 0 0 0 4.4490 -0.0336 0.3081 H 0 0 0 0 0 0 2.1077 1.1282 1.9754 H 0 0 0 0 0 0 2.3273 -0.5587 1.6161 H 0 0 0 0 0 0 -0.7848 -2.2366 -1.8469 H 0 0 0 0 0 0 0.7201 -2.3764 -2.7362 H 0 0 0 0 0 0 0.7234 -4.2571 0.0142 H 0 0 0 0 0 0 -1.0508 -6.8673 -2.0081 H 0 0 0 0 0 0 -1.0620 -9.2260 -1.3814 H 0 0 0 0 0 0 1.6016 -8.3939 1.9119 H 0 0 0 0 0 0 1.6210 -6.0049 1.2911 H 0 0 0 0 0 0 0.1720 -10.9978 -1.2450 H 0 0 0 0 0 0 0.2416 -12.2991 -0.0583 H 0 0 0 0 0 0 2.9710 3.1212 -0.2654 H 0 0 0 0 0 0 1.5063 3.8642 -0.9277 H 0 0 0 0 0 0 2.9445 5.4295 0.1335 H 0 0 0 0 0 0 3.6279 7.3652 1.4745 H 0 0 0 0 0 0 2.9144 7.5753 3.8484 H 0 0 0 0 0 0 1.4921 5.8085 4.8759 H 0 0 0 0 0 0 0.7932 3.8402 3.5356 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01076982 > -24.4263 > 0.000126095 > 1 > ZINC01076982-276 $$$$ ZINC01077069 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -1.2030 5.9021 -1.0699 C 0 0 0 0 0 0 -1.8258 4.8512 -0.1299 C 0 0 0 0 0 0 -3.3608 4.9963 -0.2147 C 0 0 0 0 0 0 -1.4069 5.1515 1.3229 C 0 0 0 0 0 0 -1.3323 3.4483 -0.5284 C 0 0 0 0 0 0 0.0533 3.1631 -0.4955 C 0 0 0 0 0 0 0.5418 1.8923 -0.8547 C 0 0 0 0 0 0 -0.3477 0.8750 -1.2511 C 0 0 0 0 0 0 -1.7292 1.1493 -1.2985 C 0 0 0 0 0 0 -2.2175 2.4208 -0.9389 C 0 0 0 0 0 0 0.1706 -0.4413 -1.6111 C 0 0 0 0 0 0 1.1196 -0.5942 -2.5403 N 0 0 0 0 0 0 1.3718 -1.9432 -2.6093 N 0 0 0 0 0 0 0.5637 -2.5026 -1.7092 C 0 0 0 0 0 0 -0.2109 -1.6141 -1.0542 N 0 0 0 0 0 0 -1.1786 -1.8644 0.0053 C 0 0 0 0 0 0 -2.4883 -2.4221 -0.5190 C 0 0 0 0 0 0 -2.9959 -3.6142 -0.1713 C 0 0 0 0 0 0 0.5003 -4.2341 -1.3695 S 0 0 0 0 0 0 1.6649 -4.8277 -2.6475 C 0 0 0 0 0 0 1.8316 -6.3466 -2.7060 C 0 0 0 0 0 0 2.7082 -6.8219 -3.4236 O 0 0 0 0 0 0 0.9935 -7.0722 -1.9452 N 0 0 0 0 0 0 0.8966 -8.4802 -1.7829 C 0 0 0 0 0 0 1.4294 -9.4149 -2.7024 C 0 0 0 0 0 0 1.2780 -10.7978 -2.4807 C 0 0 0 0 0 0 0.5954 -11.2703 -1.3368 C 0 0 0 0 0 0 0.0406 -10.3369 -0.4368 C 0 0 0 0 0 0 0.1908 -8.9539 -0.6571 C 0 0 0 0 0 0 0.4163 -12.7396 -1.0913 C 0 0 0 0 0 0 -0.5624 -13.1892 -0.5077 O 0 0 0 0 0 0 1.4162 -13.5221 -1.4754 N 0 0 0 0 0 0 -1.4663 5.7034 -2.1096 H 0 0 0 0 0 0 -1.5500 6.9077 -0.8305 H 0 0 0 0 0 0 -0.1150 5.9171 -1.0079 H 0 0 0 0 0 0 -3.8695 4.2966 0.4494 H 0 0 0 0 0 0 -3.6801 5.9978 0.0755 H 0 0 0 0 0 0 -3.7262 4.8297 -1.2288 H 0 0 0 0 0 0 -0.3243 5.1479 1.4487 H 0 0 0 0 0 0 -1.7616 6.1308 1.6459 H 0 0 0 0 0 0 -1.8171 4.4112 2.0107 H 0 0 0 0 0 0 0.7597 3.9229 -0.1960 H 0 0 0 0 0 0 1.6044 1.6954 -0.8290 H 0 0 0 0 0 0 -2.4204 0.3862 -1.6213 H 0 0 0 0 0 0 -3.2827 2.5819 -0.9930 H 0 0 0 0 0 0 -0.7340 -2.5540 0.7241 H 0 0 0 0 0 0 -1.3717 -0.9400 0.5498 H 0 0 0 0 0 0 -3.0355 -1.8048 -1.2169 H 0 0 0 0 0 0 -2.4829 -4.2651 0.5222 H 0 0 0 0 0 0 -3.9358 -3.9590 -0.5781 H 0 0 0 0 0 0 1.3279 -4.4885 -3.6277 H 0 0 0 0 0 0 2.6450 -4.3814 -2.4749 H 0 0 0 0 0 0 0.3826 -6.5102 -1.3702 H 0 0 0 0 0 0 1.9476 -9.0940 -3.5938 H 0 0 0 0 0 0 1.6783 -11.4883 -3.2080 H 0 0 0 0 0 0 -0.5031 -10.6874 0.4296 H 0 0 0 0 0 0 -0.2402 -8.2622 0.0519 H 0 0 0 0 0 0 2.2365 -13.1141 -1.8905 H 0 0 0 0 0 0 1.3388 -14.5092 -1.2953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC01077069 > -26.3855 > 0.000158796 > 1 > ZINC01077069-277 $$$$ ZINC01080478 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.8086 2.2495 0.0360 C 0 0 0 0 0 0 -2.6600 2.6853 0.9042 C 0 0 0 0 0 0 -1.3832 3.1711 0.4992 C 0 0 0 0 0 0 -0.6186 3.4714 1.5339 N 0 0 0 0 0 0 -1.3743 3.1674 2.6690 O 0 0 0 0 0 0 -2.5849 2.7067 2.2690 C 0 0 0 0 0 0 -3.5121 2.3590 3.2345 N 0 0 0 0 0 0 -3.2530 2.3752 4.9316 S 0 0 0 0 0 0 -4.6040 2.3017 5.5059 O 0 0 0 0 0 0 -2.2540 1.3293 5.1940 O 0 0 0 0 0 0 -2.5579 3.9941 5.2620 C 0 0 0 0 0 0 -1.1883 4.1248 5.5613 C 0 0 0 0 0 0 -0.6425 5.4033 5.7904 C 0 0 0 0 0 0 -1.4672 6.5481 5.7393 C 0 0 0 0 0 0 -2.8395 6.4072 5.4205 C 0 0 0 0 0 0 -3.3869 5.1290 5.1920 C 0 0 0 0 0 0 -0.8576 7.8187 5.9176 N 0 0 0 0 0 0 -1.2558 8.8537 6.7036 C 0 0 0 0 0 0 -2.5423 8.8617 7.7714 S 0 0 0 0 0 0 -0.4093 9.8951 6.5067 N 0 0 0 0 0 0 -0.5007 11.1797 7.2007 C 0 0 0 0 0 0 0.6131 12.1313 6.7449 C 0 0 0 0 0 0 0.5359 13.4702 7.4511 C 0 0 0 0 0 0 -0.2192 14.5235 6.8934 C 0 0 0 0 0 0 -0.2941 15.7659 7.5525 C 0 0 0 0 0 0 0.3843 15.9596 8.7713 C 0 0 0 0 0 0 1.1368 14.9095 9.3318 C 0 0 0 0 0 0 1.2124 13.6666 8.6736 C 0 0 0 0 0 0 -0.8548 3.3714 -0.8901 C 0 0 0 0 0 0 -3.8653 1.1632 -0.0371 H 0 0 0 0 0 0 -4.7653 2.5964 0.4271 H 0 0 0 0 0 0 -3.7236 2.6358 -0.9798 H 0 0 0 0 0 0 -4.3877 1.9565 2.9540 H 0 0 0 0 0 0 -0.5628 3.2443 5.5974 H 0 0 0 0 0 0 0.4112 5.4933 6.0108 H 0 0 0 0 0 0 -3.4796 7.2754 5.3519 H 0 0 0 0 0 0 -4.4351 5.0114 4.9593 H 0 0 0 0 0 0 0.0391 7.9131 5.4712 H 0 0 0 0 0 0 0.3282 9.8017 5.8281 H 0 0 0 0 0 0 -1.4753 11.6313 7.0068 H 0 0 0 0 0 0 -0.4319 11.0191 8.2782 H 0 0 0 0 0 0 1.5915 11.6885 6.9366 H 0 0 0 0 0 0 0.5529 12.2969 5.6684 H 0 0 0 0 0 0 -0.7469 14.3832 5.9610 H 0 0 0 0 0 0 -0.8744 16.5704 7.1242 H 0 0 0 0 0 0 0.3249 16.9122 9.2776 H 0 0 0 0 0 0 1.6543 15.0567 10.2687 H 0 0 0 0 0 0 1.7886 12.8655 9.1139 H 0 0 0 0 0 0 -1.0659 2.5051 -1.5164 H 0 0 0 0 0 0 0.2252 3.5222 -0.8896 H 0 0 0 0 0 0 -1.3120 4.2432 -1.3573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01080478 > -36.1748 > 0.000122097 > 1 > ZINC01080478-278 $$$$ ZINC01080767 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9317 3.9893 -2.1649 C 0 0 0 0 0 0 1.6031 4.0490 -0.7827 C 0 0 0 0 0 0 1.8072 2.6634 -0.1285 C 0 0 1 0 0 0 2.2871 2.0310 -0.8762 H 0 0 0 0 0 0 2.7431 2.7404 1.0908 C 0 0 0 0 0 0 2.8397 3.7858 1.7336 O 0 0 0 0 0 0 3.4362 1.6267 1.3768 N 0 0 0 0 0 0 4.3809 1.4144 2.4218 C 0 0 0 0 0 0 4.1878 1.9895 3.7015 C 0 0 0 0 0 0 5.0992 1.7437 4.7453 C 0 0 0 0 0 0 6.2119 0.9123 4.5275 C 0 0 0 0 0 0 6.4109 0.3272 3.2632 C 0 0 0 0 0 0 5.5039 0.5687 2.2090 C 0 0 0 0 0 0 5.7761 -0.0485 0.9155 C 0 0 0 0 0 0 5.9934 -0.5349 -0.1114 N 0 0 0 0 0 0 0.2000 1.9225 0.3111 S 0 0 0 0 0 0 0.5373 0.1182 0.2896 C 0 0 0 0 0 0 1.7184 -0.3657 0.0388 N 0 0 0 0 0 0 1.9334 -1.7444 0.0459 C 0 0 0 0 0 0 3.0485 -2.2200 -0.1481 O 0 0 0 0 0 0 0.7775 -2.6020 0.2979 C 0 0 0 0 0 0 -0.4364 -2.0719 0.5494 C 0 0 0 0 0 0 -0.5942 -0.6809 0.5738 N 0 0 0 0 0 0 -1.9212 -0.1152 0.8526 C 0 0 0 0 0 0 -2.7027 0.2069 -0.4332 C 0 0 0 0 0 0 -4.0663 0.7935 -0.1284 C 0 0 0 0 0 0 -5.2227 -0.0112 -0.2026 C 0 0 0 0 0 0 -6.4861 0.5398 0.0878 C 0 0 0 0 0 0 -6.5973 1.8954 0.4533 C 0 0 0 0 0 0 -5.4444 2.7008 0.5279 C 0 0 0 0 0 0 -4.1808 2.1511 0.2373 C 0 0 0 0 0 0 -1.4833 -2.9538 0.7634 N 0 0 0 0 0 0 1.5108 3.3817 -2.8609 H 0 0 0 0 0 0 -0.0721 3.5677 -2.1070 H 0 0 0 0 0 0 0.8422 4.9878 -2.5936 H 0 0 0 0 0 0 1.0143 4.6840 -0.1189 H 0 0 0 0 0 0 2.5689 4.5460 -0.8897 H 0 0 0 0 0 0 3.2727 0.8490 0.7452 H 0 0 0 0 0 0 3.3340 2.6223 3.8991 H 0 0 0 0 0 0 4.9399 2.1939 5.7147 H 0 0 0 0 0 0 6.9120 0.7239 5.3291 H 0 0 0 0 0 0 7.2699 -0.3091 3.1020 H 0 0 0 0 0 0 0.9231 -3.6720 0.2718 H 0 0 0 0 0 0 -2.5040 -0.8012 1.4652 H 0 0 0 0 0 0 -1.8373 0.7724 1.4790 H 0 0 0 0 0 0 -2.1538 0.9126 -1.0572 H 0 0 0 0 0 0 -2.8198 -0.6963 -1.0333 H 0 0 0 0 0 0 -5.1479 -1.0517 -0.4837 H 0 0 0 0 0 0 -7.3711 -0.0770 0.0290 H 0 0 0 0 0 0 -7.5666 2.3179 0.6754 H 0 0 0 0 0 0 -5.5289 3.7409 0.8077 H 0 0 0 0 0 0 -3.2996 2.7744 0.2973 H 0 0 0 0 0 0 -1.3524 -3.9556 0.7649 H 0 0 0 0 0 0 -2.4178 -2.6366 0.9774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01080767 > 3_S_16_5_2_4 > 24.7828 > 7.40056e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC01080767-279 $$$$ ZINC01080768 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8411 -6.7373 -3.8612 C 0 0 0 0 0 0 3.1028 -6.8755 -2.3523 C 0 0 0 0 0 0 4.2191 -5.9451 -1.8256 C 0 0 2 0 0 0 5.0767 -6.0771 -2.4863 H 0 0 0 0 0 0 4.6580 -6.3316 -0.4019 C 0 0 0 0 0 0 3.8697 -6.8927 0.3588 O 0 0 0 0 0 0 5.9256 -6.0364 -0.0722 N 0 0 0 0 0 0 6.6037 -6.2820 1.1567 C 0 0 0 0 0 0 5.9263 -6.1672 2.3953 C 0 0 0 0 0 0 6.6088 -6.3681 3.6095 C 0 0 0 0 0 0 7.9802 -6.6776 3.6039 C 0 0 0 0 0 0 8.6677 -6.7855 2.3807 C 0 0 0 0 0 0 7.9923 -6.5877 1.1572 C 0 0 0 0 0 0 8.7550 -6.7329 -0.0779 C 0 0 0 0 0 0 9.3586 -6.8512 -1.0576 N 0 0 0 0 0 0 3.6894 -4.2019 -1.9041 S 0 0 0 0 0 0 5.2719 -3.2754 -1.9915 C 0 0 0 0 0 0 6.4265 -3.8735 -2.0229 N 0 0 0 0 0 0 7.6061 -3.1307 -2.0841 C 0 0 0 0 0 0 8.7064 -3.6752 -2.0964 O 0 0 0 0 0 0 7.4810 -1.6754 -2.1202 C 0 0 0 0 0 0 6.2704 -1.0830 -2.0864 C 0 0 0 0 0 0 5.1143 -1.8704 -2.0202 N 0 0 0 0 0 0 3.8032 -1.2134 -1.9272 C 0 0 0 0 0 0 3.3223 -1.0718 -0.4726 C 0 0 0 0 0 0 1.9685 -0.3958 -0.3943 C 0 0 0 0 0 0 0.7947 -1.1462 -0.6153 C 0 0 0 0 0 0 -0.4660 -0.5219 -0.5504 C 0 0 0 0 0 0 -0.5571 0.8541 -0.2644 C 0 0 0 0 0 0 0.6132 1.6057 -0.0430 C 0 0 0 0 0 0 1.8747 0.9824 -0.1079 C 0 0 0 0 0 0 6.2407 0.3019 -2.1064 N 0 0 0 0 0 0 2.5034 -5.7337 -4.1205 H 0 0 0 0 0 0 3.7406 -6.9482 -4.4403 H 0 0 0 0 0 0 2.0688 -7.4358 -4.1844 H 0 0 0 0 0 0 3.3655 -7.9138 -2.1418 H 0 0 0 0 0 0 2.1790 -6.6859 -1.8034 H 0 0 0 0 0 0 6.4662 -5.5977 -0.8107 H 0 0 0 0 0 0 4.8753 -5.9178 2.4292 H 0 0 0 0 0 0 6.0762 -6.2815 4.5458 H 0 0 0 0 0 0 8.5041 -6.8324 4.5365 H 0 0 0 0 0 0 9.7218 -7.0258 2.3836 H 0 0 0 0 0 0 8.3867 -1.0886 -2.1672 H 0 0 0 0 0 0 3.0615 -1.7450 -2.5224 H 0 0 0 0 0 0 3.8377 -0.2288 -2.3904 H 0 0 0 0 0 0 4.0488 -0.4993 0.1055 H 0 0 0 0 0 0 3.2534 -2.0460 0.0122 H 0 0 0 0 0 0 0.8580 -2.2027 -0.8355 H 0 0 0 0 0 0 -1.3633 -1.0996 -0.7192 H 0 0 0 0 0 0 -1.5247 1.3321 -0.2135 H 0 0 0 0 0 0 0.5425 2.6608 0.1784 H 0 0 0 0 0 0 2.7668 1.5666 0.0652 H 0 0 0 0 0 0 5.3737 0.8190 -2.1323 H 0 0 0 0 0 0 7.0797 0.8559 -2.2060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01080768 > 3_R_16_5_2_4 > 24.7618 > 8.13261e-05 > 1 > 3_R_16_5_2_4 > 3_R_16_5_2_4 > ZINC01080768-280 $$$$ ZINC01083514 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.1061 3.4994 0.2479 C 0 0 0 0 0 0 -3.6884 2.9708 0.1782 C 0 0 0 0 0 0 -2.8098 3.4312 -0.8205 C 0 0 0 0 0 0 -1.4933 2.9391 -0.8865 C 0 0 0 0 0 0 -1.0348 1.9825 0.0513 C 0 0 0 0 0 0 -1.9255 1.5119 1.0483 C 0 0 0 0 0 0 -3.2443 2.0099 1.1069 C 0 0 0 0 0 0 -1.4821 0.4780 2.0702 C 0 0 0 0 0 0 0.2775 1.4357 0.0154 N 0 0 0 0 0 0 1.3864 1.8947 -0.5872 C 0 0 0 0 0 0 1.4854 2.9762 -1.1643 O 0 0 0 0 0 0 2.5886 1.0126 -0.4102 C 0 0 0 0 0 0 2.4708 -0.3971 -0.4442 C 0 0 0 0 0 0 3.6093 -1.2105 -0.2806 C 0 0 0 0 0 0 4.8779 -0.6255 -0.0919 C 0 0 0 0 0 0 5.0023 0.7787 -0.0706 C 0 0 0 0 0 0 3.8643 1.5920 -0.2375 C 0 0 0 0 0 0 6.1008 -1.5049 0.0905 C 0 0 0 0 0 0 6.1698 -2.1055 1.8019 S 0 0 0 0 0 0 7.6518 -3.0977 1.7882 C 0 0 0 0 0 0 8.3288 -3.1804 0.6445 N 0 0 0 0 0 0 9.4309 -3.9312 0.6730 C 0 0 0 0 0 0 9.8588 -4.5959 1.8265 C 0 0 0 0 0 0 9.0547 -4.4251 2.9583 C 0 0 0 0 0 0 7.9512 -3.6785 2.9451 N 0 0 0 0 0 0 9.3527 -5.0067 4.1205 N 0 0 0 0 0 0 10.1098 -4.0145 -0.4718 N 0 0 0 0 0 0 -5.7742 2.8614 -0.3308 H 0 0 0 0 0 0 -5.4611 3.5256 1.2785 H 0 0 0 0 0 0 -5.1648 4.5119 -0.1528 H 0 0 0 0 0 0 -3.1390 4.1626 -1.5442 H 0 0 0 0 0 0 -0.8534 3.3077 -1.6741 H 0 0 0 0 0 0 -3.9225 1.6543 1.8691 H 0 0 0 0 0 0 -0.6111 0.8344 2.6212 H 0 0 0 0 0 0 -2.2702 0.2717 2.7949 H 0 0 0 0 0 0 -1.2273 -0.4609 1.5783 H 0 0 0 0 0 0 0.4205 0.6024 0.5597 H 0 0 0 0 0 0 1.5115 -0.8668 -0.6068 H 0 0 0 0 0 0 3.5091 -2.2864 -0.2996 H 0 0 0 0 0 0 5.9695 1.2383 0.0740 H 0 0 0 0 0 0 3.9677 2.6684 -0.2262 H 0 0 0 0 0 0 6.0558 -2.3518 -0.5950 H 0 0 0 0 0 0 7.0093 -0.9472 -0.1393 H 0 0 0 0 0 0 10.7503 -5.2026 1.8431 H 0 0 0 0 0 0 8.7593 -4.8396 4.9191 H 0 0 0 0 0 0 10.1780 -5.5664 4.2580 H 0 0 0 0 0 0 10.9645 -4.5400 -0.5597 H 0 0 0 0 0 0 9.7841 -3.5132 -1.2836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01083514 > -134.066 > 7.82077e-05 > 1 > ZINC01083514-281 $$$$ ZINC01083524 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.2922 5.8379 1.1568 C 0 0 0 0 0 0 4.2822 4.8613 0.1261 O 0 0 0 0 0 0 3.2939 3.9022 0.1481 C 0 0 0 0 0 0 3.3204 2.9350 -0.8746 C 0 0 0 0 0 0 2.3514 1.9156 -0.9340 C 0 0 0 0 0 0 1.3318 1.8437 0.0440 C 0 0 0 0 0 0 1.2956 2.8172 1.0638 C 0 0 0 0 0 0 2.2670 3.8353 1.1209 C 0 0 0 0 0 0 0.3069 0.8594 0.0434 N 0 0 0 0 0 0 0.2508 -0.3173 -0.6026 C 0 0 0 0 0 0 1.1691 -0.8114 -1.2541 O 0 0 0 0 0 0 -1.0227 -1.0810 -0.3801 C 0 0 0 0 0 0 -2.2708 -0.4171 -0.3172 C 0 0 0 0 0 0 -3.4568 -1.1495 -0.1136 C 0 0 0 0 0 0 -3.4107 -2.5523 0.0186 C 0 0 0 0 0 0 -2.1710 -3.2194 -0.0565 C 0 0 0 0 0 0 -0.9855 -2.4874 -0.2633 C 0 0 0 0 0 0 -4.6895 -3.3370 0.2441 C 0 0 0 0 0 0 -5.1663 -3.2361 1.9925 S 0 0 0 0 0 0 -6.6621 -4.2067 2.0266 C 0 0 0 0 0 0 -7.0735 -4.7473 0.8813 N 0 0 0 0 0 0 -8.1954 -5.4657 0.9462 C 0 0 0 0 0 0 -8.9052 -5.6466 2.1374 C 0 0 0 0 0 0 -8.3635 -5.0233 3.2666 C 0 0 0 0 0 0 -7.2439 -4.3027 3.2173 N 0 0 0 0 0 0 -8.9452 -5.1180 4.4626 N 0 0 0 0 0 0 -8.6082 -6.0078 -0.2002 N 0 0 0 0 0 0 3.3826 6.4397 1.1443 H 0 0 0 0 0 0 4.4101 5.3793 2.1395 H 0 0 0 0 0 0 5.1350 6.5121 1.0050 H 0 0 0 0 0 0 4.0954 2.9766 -1.6257 H 0 0 0 0 0 0 2.4098 1.2045 -1.7445 H 0 0 0 0 0 0 0.5246 2.7901 1.8198 H 0 0 0 0 0 0 2.2018 4.5543 1.9226 H 0 0 0 0 0 0 -0.4841 1.0361 0.6401 H 0 0 0 0 0 0 -2.3325 0.6550 -0.4356 H 0 0 0 0 0 0 -4.4050 -0.6338 -0.0585 H 0 0 0 0 0 0 -2.1234 -4.2943 0.0442 H 0 0 0 0 0 0 -0.0387 -3.0065 -0.3264 H 0 0 0 0 0 0 -5.4886 -2.9338 -0.3788 H 0 0 0 0 0 0 -4.5511 -4.3812 -0.0385 H 0 0 0 0 0 0 -9.8126 -6.2277 2.1834 H 0 0 0 0 0 0 -8.5103 -4.6724 5.2563 H 0 0 0 0 0 0 -9.7765 -5.6615 4.6268 H 0 0 0 0 0 0 -9.4326 -6.5828 -0.2635 H 0 0 0 0 0 0 -8.0681 -5.8714 -1.0405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01083524 > -129.66 > 4.03388e-05 > 1 > ZINC01083524-282 $$$$ ZINC01083718 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2077 6.5616 0.7510 C 0 0 0 0 0 0 -0.7114 7.1646 -0.1290 C 0 0 0 0 0 0 -1.8032 6.4264 -0.6246 C 0 0 0 0 0 0 -1.9755 5.0766 -0.2443 C 0 0 0 0 0 0 -1.0493 4.4690 0.6357 C 0 0 0 0 0 0 0.0431 5.2158 1.1314 C 0 0 0 0 0 0 -1.2200 3.0899 0.9208 N 0 0 0 0 0 0 -0.9481 2.4057 2.0402 C 0 0 0 0 0 0 -0.4112 2.8878 3.0336 O 0 0 0 0 0 0 -1.3797 0.9355 2.0437 C 0 0 0 0 0 0 -2.0657 0.3474 0.4508 S 0 0 0 0 0 0 -2.5456 -1.3492 0.6399 C 0 0 0 0 0 0 -2.8079 -1.9046 1.9102 C 0 0 0 0 0 0 -3.2030 -3.2527 2.0218 C 0 0 0 0 0 0 -3.3380 -4.0482 0.8669 C 0 0 0 0 0 0 -3.0810 -3.4950 -0.4024 C 0 0 0 0 0 0 -2.6881 -2.1485 -0.5148 C 0 0 0 0 0 0 -2.4445 -1.6113 -1.7437 O 0 0 0 0 0 0 -3.0996 4.3131 -0.6511 N 0 0 0 0 0 0 -3.7404 4.3042 -1.8278 C 0 0 0 0 0 0 -3.4787 5.0531 -2.7649 O 0 0 0 0 0 0 -4.8326 3.2418 -1.9806 C 0 0 0 0 0 0 -5.4279 2.5467 -0.3956 S 0 0 0 0 0 0 -5.8317 0.8400 -0.6477 C 0 0 0 0 0 0 -6.1424 0.3400 -1.9296 C 0 0 0 0 0 0 -6.4354 -1.0281 -2.0982 C 0 0 0 0 0 0 -6.4274 -1.8950 -0.9877 C 0 0 0 0 0 0 -6.1336 -1.3941 0.2952 C 0 0 0 0 0 0 -5.8387 -0.0289 0.4646 C 0 0 0 0 0 0 -5.5529 0.4585 1.7060 O 0 0 0 0 0 0 1.0448 7.1291 1.1311 H 0 0 0 0 0 0 -0.5832 8.1969 -0.4211 H 0 0 0 0 0 0 -2.5093 6.9082 -1.2858 H 0 0 0 0 0 0 0.7680 4.7635 1.7930 H 0 0 0 0 0 0 -1.6771 2.5414 0.2074 H 0 0 0 0 0 0 -0.5256 0.3166 2.3201 H 0 0 0 0 0 0 -2.1306 0.8225 2.8251 H 0 0 0 0 0 0 -2.7290 -1.3114 2.8067 H 0 0 0 0 0 0 -3.4080 -3.6749 2.9951 H 0 0 0 0 0 0 -3.6417 -5.0815 0.9528 H 0 0 0 0 0 0 -3.1870 -4.1007 -1.2905 H 0 0 0 0 0 0 -2.1706 -0.7105 -1.6432 H 0 0 0 0 0 0 -3.4359 3.6292 0.0102 H 0 0 0 0 0 0 -5.6745 3.6587 -2.5342 H 0 0 0 0 0 0 -4.4074 2.4453 -2.5908 H 0 0 0 0 0 0 -6.1648 0.9900 -2.7903 H 0 0 0 0 0 0 -6.6652 -1.4142 -3.0809 H 0 0 0 0 0 0 -6.6456 -2.9451 -1.1180 H 0 0 0 0 0 0 -6.1257 -2.0579 1.1474 H 0 0 0 0 0 0 -5.4935 1.4032 1.6662 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 M END > ZINC01083718 > -20.7713 > 0.000108366 > 1 > ZINC01083718-283 $$$$ ZINC01085713 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.7331 13.6440 0.3556 C 0 0 0 0 0 0 -9.5046 12.4711 0.2477 C 0 0 0 0 0 0 -8.8945 11.2595 -0.1325 C 0 0 0 0 0 0 -7.5100 11.2102 -0.4051 C 0 0 0 0 0 0 -6.7442 12.3936 -0.3026 C 0 0 0 0 0 0 -7.3531 13.6054 0.0787 C 0 0 0 0 0 0 -6.8957 9.9377 -0.7878 C 0 0 0 0 0 0 -7.4692 9.0856 -1.6492 N 0 0 0 0 0 0 -6.6172 7.9960 -1.7639 N 0 0 0 0 0 0 -5.5850 8.2490 -0.9565 C 0 0 0 0 0 0 -5.7262 9.4352 -0.3452 N 0 0 0 0 0 0 -4.8496 10.0078 0.6027 C 0 0 0 0 0 0 -5.2650 10.1667 1.9423 C 0 0 0 0 0 0 -4.3965 10.7508 2.8846 C 0 0 0 0 0 0 -3.1125 11.1765 2.4918 C 0 0 0 0 0 0 -2.6958 11.0190 1.1556 C 0 0 0 0 0 0 -3.5626 10.4364 0.2108 C 0 0 0 0 0 0 -4.2141 7.1685 -0.6887 S 0 0 0 0 0 0 -4.6296 5.8694 -1.9053 C 0 0 0 0 0 0 -3.6227 4.7219 -1.9826 C 0 0 0 0 0 0 -3.7137 3.8903 -2.8833 O 0 0 0 0 0 0 -2.6702 4.6735 -1.0390 N 0 0 0 0 0 0 -1.7135 3.7186 -0.9732 N 0 0 0 0 0 0 -0.8566 3.7979 -0.0186 C 0 0 0 0 0 0 0.2381 2.8206 0.1651 C 0 0 0 0 0 0 1.1075 3.0257 1.2607 C 0 0 0 0 0 0 2.1771 2.1455 1.5120 C 0 0 0 0 0 0 2.3938 1.0432 0.6684 C 0 0 0 0 0 0 1.5377 0.8235 -0.4276 C 0 0 0 0 0 0 0.4645 1.7005 -0.6859 C 0 0 0 0 0 0 -0.3250 1.4246 -1.7681 O 0 0 0 0 0 0 3.4333 0.1981 0.9225 O 0 0 0 0 0 0 -9.2012 14.5740 0.6453 H 0 0 0 0 0 0 -10.5651 12.5000 0.4533 H 0 0 0 0 0 0 -9.4906 10.3616 -0.2185 H 0 0 0 0 0 0 -5.6867 12.3792 -0.5215 H 0 0 0 0 0 0 -6.7618 14.5066 0.1553 H 0 0 0 0 0 0 -6.2504 9.8467 2.2503 H 0 0 0 0 0 0 -4.7167 10.8741 3.9094 H 0 0 0 0 0 0 -2.4473 11.6252 3.2162 H 0 0 0 0 0 0 -1.7109 11.3464 0.8549 H 0 0 0 0 0 0 -3.2368 10.3203 -0.8132 H 0 0 0 0 0 0 -4.7117 6.3186 -2.8957 H 0 0 0 0 0 0 -5.6057 5.4469 -1.6647 H 0 0 0 0 0 0 -2.6529 5.3986 -0.3349 H 0 0 0 0 0 0 -0.9231 4.6169 0.6997 H 0 0 0 0 0 0 0.9628 3.8653 1.9246 H 0 0 0 0 0 0 2.8333 2.3154 2.3537 H 0 0 0 0 0 0 1.6923 -0.0196 -1.0846 H 0 0 0 0 0 0 -1.0262 2.0629 -1.8705 H 0 0 0 0 0 0 3.5027 -0.5153 0.3061 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01085713 > 31.8654 > 9.34633e-05 > 1 > ZINC01085713-284 $$$$ ZINC01088867 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.6291 -8.0593 1.5732 C 0 0 0 0 0 0 -0.4391 -6.5818 1.2994 C 0 0 0 0 0 0 0.6189 -6.1456 0.4759 C 0 0 0 0 0 0 0.8021 -4.7722 0.2266 C 0 0 0 0 0 0 -0.0759 -3.8253 0.8006 C 0 0 0 0 0 0 -1.1309 -4.2632 1.6327 C 0 0 0 0 0 0 -1.3105 -5.6375 1.8796 C 0 0 0 0 0 0 0.0934 -2.4338 0.5300 N 0 0 0 0 0 0 0.8902 -1.7207 1.3747 C 0 0 0 0 0 0 1.4728 -2.2054 2.3500 O 0 0 0 0 0 0 1.0459 -0.2592 1.0707 C 0 0 0 0 0 0 1.8460 0.5810 1.8758 C 0 0 0 0 0 0 1.9696 1.9483 1.5618 C 0 0 0 0 0 0 1.2941 2.4755 0.4443 C 0 0 0 0 0 0 0.4962 1.6373 -0.3585 C 0 0 0 0 0 0 0.3688 0.2679 -0.0488 C 0 0 0 0 0 0 -0.4278 -0.5445 -0.8596 N 0 0 0 0 0 0 -0.5476 -1.8083 -0.5789 C 0 0 0 0 0 0 -1.5625 -2.9651 -1.5732 S 0 0 0 0 0 0 -2.2168 -1.8537 -2.8601 C 0 0 0 0 0 0 -3.1263 -2.5261 -3.8895 C 0 0 0 0 0 0 -3.4051 -1.9120 -4.9162 O 0 0 0 0 0 0 -3.5660 -3.7653 -3.6026 N 0 0 0 0 0 0 -4.4090 -4.6257 -4.3560 C 0 0 0 0 0 0 -5.2773 -4.1766 -5.3797 C 0 0 0 0 0 0 -6.0971 -5.0909 -6.0702 C 0 0 0 0 0 0 -6.0619 -6.4676 -5.7524 C 0 0 0 0 0 0 -5.2173 -6.9085 -4.7126 C 0 0 0 0 0 0 -4.3971 -5.9960 -4.0211 C 0 0 0 0 0 0 -6.9370 -7.4529 -6.4698 C 0 0 0 0 0 0 -7.3675 -8.4613 -5.9238 O 0 0 0 0 0 0 -7.1586 -7.2103 -7.7550 N 0 0 0 0 0 0 -0.0640 -8.3523 2.4583 H 0 0 0 0 0 0 -1.6804 -8.2926 1.7441 H 0 0 0 0 0 0 -0.2842 -8.6599 0.7310 H 0 0 0 0 0 0 1.2980 -6.8620 0.0364 H 0 0 0 0 0 0 1.6188 -4.4502 -0.4034 H 0 0 0 0 0 0 -1.8029 -3.5489 2.0866 H 0 0 0 0 0 0 -2.1169 -5.9627 2.5212 H 0 0 0 0 0 0 2.3650 0.1767 2.7341 H 0 0 0 0 0 0 2.5820 2.5911 2.1779 H 0 0 0 0 0 0 1.3879 3.5241 0.2018 H 0 0 0 0 0 0 -0.0185 2.0502 -1.2144 H 0 0 0 0 0 0 -2.7751 -1.0461 -2.3860 H 0 0 0 0 0 0 -1.3808 -1.3942 -3.3888 H 0 0 0 0 0 0 -3.1898 -4.1564 -2.7520 H 0 0 0 0 0 0 -5.3427 -3.1318 -5.6443 H 0 0 0 0 0 0 -6.7638 -4.7189 -6.8339 H 0 0 0 0 0 0 -5.1997 -7.9562 -4.4457 H 0 0 0 0 0 0 -3.7569 -6.3644 -3.2325 H 0 0 0 0 0 0 -6.7347 -6.4098 -8.1918 H 0 0 0 0 0 0 -7.7162 -7.8714 -8.2699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01088867 > 3.89558 > 0.000100568 > 1 > ZINC01088867-285 $$$$ ZINC01092149 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.9301 -2.7222 2.0271 C 0 0 0 0 0 0 0.0695 -3.0076 0.8911 C 0 0 1 0 0 0 -0.2765 -2.5390 -0.0315 H 0 0 0 0 0 0 1.4441 -2.4076 1.2220 C 0 0 0 0 0 0 2.3831 -3.1560 1.5017 O 0 0 0 0 0 0 1.5365 -1.0718 1.1898 N 0 0 0 0 0 0 2.6732 -0.3719 1.4412 N 0 0 0 0 0 0 2.6351 0.9153 1.5046 C 0 0 0 0 0 0 1.4184 1.7488 1.4715 C 0 0 0 0 0 0 0.3083 1.4645 2.2947 C 0 0 0 0 0 0 -0.8377 2.2788 2.2499 C 0 0 0 0 0 0 -0.8890 3.3992 1.3847 C 0 0 0 0 0 0 0.2257 3.6983 0.5690 C 0 0 0 0 0 0 1.3765 2.8727 0.6224 C 0 0 0 0 0 0 0.1141 4.8041 -0.2459 O 0 0 0 0 0 0 1.2143 5.1572 -1.0820 C 0 0 0 0 0 0 0.8512 6.4150 -1.8740 C 0 0 0 0 0 0 1.6374 6.9129 -2.6701 O 0 0 0 0 0 0 -0.3487 6.9432 -1.6626 N 0 0 0 0 0 0 -1.9777 4.2406 1.2849 O 0 0 0 0 0 0 -3.1080 3.9846 2.1055 C 0 0 0 0 0 0 0.1907 -4.4380 0.6591 N 0 0 0 0 0 0 -0.6345 -5.2898 0.0220 C 0 0 0 0 0 0 -1.8633 -4.8659 -0.5304 C 0 0 0 0 0 0 -2.7008 -5.7839 -1.1930 C 0 0 0 0 0 0 -2.3176 -7.1347 -1.3109 C 0 0 0 0 0 0 -3.1525 -8.0581 -1.9734 C 0 0 0 0 0 0 -2.7625 -9.4068 -2.0878 C 0 0 0 0 0 0 -1.5377 -9.8361 -1.5406 C 0 0 0 0 0 0 -0.7002 -8.9176 -0.8779 C 0 0 0 0 0 0 -1.0857 -7.5658 -0.7604 C 0 0 0 0 0 0 -0.2516 -6.6415 -0.0982 C 0 0 0 0 0 0 -1.0613 -1.6522 2.1894 H 0 0 0 0 0 0 -1.9135 -3.1391 1.8116 H 0 0 0 0 0 0 -0.5904 -3.1594 2.9673 H 0 0 0 0 0 0 0.7208 -0.5251 0.9621 H 0 0 0 0 0 0 3.5872 1.4414 1.5852 H 0 0 0 0 0 0 0.3377 0.6262 2.9774 H 0 0 0 0 0 0 -1.6635 2.0258 2.8967 H 0 0 0 0 0 0 2.2397 3.0806 0.0083 H 0 0 0 0 0 0 2.1048 5.3646 -0.4868 H 0 0 0 0 0 0 1.4417 4.3547 -1.7852 H 0 0 0 0 0 0 -0.9478 6.4816 -0.9915 H 0 0 0 0 0 0 -0.6236 7.7705 -2.1642 H 0 0 0 0 0 0 -3.8710 4.7382 1.9110 H 0 0 0 0 0 0 -3.5462 3.0096 1.8886 H 0 0 0 0 0 0 -2.8532 4.0407 3.1647 H 0 0 0 0 0 0 1.1213 -4.7578 0.9194 H 0 0 0 0 0 0 -2.1783 -3.8369 -0.4556 H 0 0 0 0 0 0 -3.6372 -5.4446 -1.6099 H 0 0 0 0 0 0 -4.0934 -7.7375 -2.3962 H 0 0 0 0 0 0 -3.4036 -10.1126 -2.5959 H 0 0 0 0 0 0 -1.2396 -10.8708 -1.6291 H 0 0 0 0 0 0 0.2376 -9.2555 -0.4613 H 0 0 0 0 0 0 0.6863 -6.9759 0.3202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 M END > ZINC01092149 > 2_S_22_4_1_3 > -4.56251 > 9.53408e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC01092149-286 $$$$ ZINC01092150 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.5770 2.1603 1.5861 C 0 0 0 0 0 0 1.2521 1.7540 0.1374 C 0 0 1 0 0 0 1.3235 2.6252 -0.5153 H 0 0 0 0 0 0 2.2652 0.7154 -0.3662 C 0 0 0 0 0 0 1.9204 -0.4634 -0.4782 O 0 0 0 0 0 0 3.4917 1.1658 -0.6647 N 0 0 0 0 0 0 4.4980 0.3799 -1.1179 N 0 0 0 0 0 0 5.6268 0.9428 -1.3626 C 0 0 0 0 0 0 6.7867 0.1840 -1.8578 C 0 0 0 0 0 0 6.7162 -1.2065 -2.0896 C 0 0 0 0 0 0 7.8397 -1.9082 -2.5631 C 0 0 0 0 0 0 9.0576 -1.2305 -2.8143 C 0 0 0 0 0 0 9.1363 0.1615 -2.5848 C 0 0 0 0 0 0 7.9991 0.8601 -2.1076 C 0 0 0 0 0 0 10.3488 0.7618 -2.8484 O 0 0 0 0 0 0 10.4836 2.1650 -2.6340 C 0 0 0 0 0 0 11.9091 2.5867 -2.9954 C 0 0 0 0 0 0 12.2709 3.7526 -2.8934 O 0 0 0 0 0 0 12.7347 1.6386 -3.4228 N 0 0 0 0 0 0 10.1990 -1.8515 -3.2787 O 0 0 0 0 0 0 10.1545 -3.2501 -3.5202 C 0 0 0 0 0 0 -0.0980 1.2218 0.0426 N 0 0 0 0 0 0 -1.2861 1.8549 0.0394 C 0 0 0 0 0 0 -1.3840 3.2587 0.1606 C 0 0 0 0 0 0 -2.6435 3.8885 0.1504 C 0 0 0 0 0 0 -3.8178 3.1211 0.0175 C 0 0 0 0 0 0 -5.0816 3.7467 0.0067 C 0 0 0 0 0 0 -6.2512 2.9730 -0.1267 C 0 0 0 0 0 0 -6.1609 1.5728 -0.2495 C 0 0 0 0 0 0 -4.9009 0.9432 -0.2392 C 0 0 0 0 0 0 -3.7264 1.7130 -0.1059 C 0 0 0 0 0 0 -2.4620 1.0885 -0.0949 C 0 0 0 0 0 0 1.5266 1.3000 2.2555 H 0 0 0 0 0 0 2.5782 2.5836 1.6707 H 0 0 0 0 0 0 0.8773 2.9061 1.9621 H 0 0 0 0 0 0 3.6997 2.1446 -0.5481 H 0 0 0 0 0 0 5.7504 2.0156 -1.2050 H 0 0 0 0 0 0 5.7973 -1.7465 -1.9053 H 0 0 0 0 0 0 7.7376 -2.9699 -2.7252 H 0 0 0 0 0 0 8.0399 1.9229 -1.9265 H 0 0 0 0 0 0 9.7851 2.7228 -3.2593 H 0 0 0 0 0 0 10.2988 2.4182 -1.5890 H 0 0 0 0 0 0 12.3683 0.6977 -3.4822 H 0 0 0 0 0 0 13.6804 1.8744 -3.6707 H 0 0 0 0 0 0 9.9335 -3.8058 -2.6079 H 0 0 0 0 0 0 9.4176 -3.4998 -4.2847 H 0 0 0 0 0 0 11.1276 -3.5836 -3.8805 H 0 0 0 0 0 0 -0.0702 0.2252 -0.1610 H 0 0 0 0 0 0 -0.5000 3.8686 0.2620 H 0 0 0 0 0 0 -2.7019 4.9625 0.2447 H 0 0 0 0 0 0 -5.1600 4.8199 0.1004 H 0 0 0 0 0 0 -7.2184 3.4544 -0.1346 H 0 0 0 0 0 0 -7.0587 0.9805 -0.3516 H 0 0 0 0 0 0 -4.8410 -0.1314 -0.3338 H 0 0 0 0 0 0 -2.3983 0.0144 -0.1884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 M END > ZINC01092150 > 2_S_22_4_1_3 > -9.73984 > 7.30271e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC01092150-287 $$$$ ZINC01092152 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.0690 0.9426 -0.0822 C 0 0 0 0 0 0 -0.6440 1.5058 1.1603 C 0 0 2 0 0 0 -1.7159 1.3158 1.0887 H 0 0 0 0 0 0 -0.4492 3.0269 1.2444 C 0 0 0 0 0 0 0.3248 3.4937 2.0834 O 0 0 0 0 0 0 -1.1535 3.7730 0.3820 N 0 0 0 0 0 0 -1.0937 5.1253 0.3256 N 0 0 0 0 0 0 -1.8214 5.7157 -0.5536 C 0 0 0 0 0 0 -1.8331 7.1800 -0.7019 C 0 0 0 0 0 0 -1.0417 8.0125 0.1184 C 0 0 0 0 0 0 -1.0713 9.4095 -0.0441 C 0 0 0 0 0 0 -1.8952 10.0012 -1.0325 C 0 0 0 0 0 0 -2.6905 9.1747 -1.8576 C 0 0 0 0 0 0 -2.6541 7.7682 -1.6865 C 0 0 0 0 0 0 -3.4697 9.8116 -2.7995 O 0 0 0 0 0 0 -4.2918 9.0251 -3.6590 C 0 0 0 0 0 0 -5.0514 9.9559 -4.6061 C 0 0 0 0 0 0 -5.8264 9.5127 -5.4448 O 0 0 0 0 0 0 -4.8356 11.2601 -4.4809 N 0 0 0 0 0 0 -1.9758 11.3616 -1.2494 O 0 0 0 0 0 0 -1.1898 12.2213 -0.4374 C 0 0 0 0 0 0 -0.1475 0.8708 2.3707 N 0 0 0 0 0 0 -0.4033 -0.3474 2.8836 C 0 0 0 0 0 0 -1.2578 -1.2659 2.2348 C 0 0 0 0 0 0 -1.5055 -2.5310 2.8015 C 0 0 0 0 0 0 -0.9024 -2.8901 4.0232 C 0 0 0 0 0 0 -1.1471 -4.1557 4.5951 C 0 0 0 0 0 0 -0.5408 -4.5075 5.8169 C 0 0 0 0 0 0 0.3113 -3.5959 6.4701 C 0 0 0 0 0 0 0.5589 -2.3305 5.9031 C 0 0 0 0 0 0 -0.0456 -1.9729 4.6797 C 0 0 0 0 0 0 0.1985 -0.7075 4.1069 C 0 0 0 0 0 0 -0.0648 -0.1352 -0.1697 H 0 0 0 0 0 0 1.1422 1.1350 -0.0395 H 0 0 0 0 0 0 -0.3085 1.3915 -1.0012 H 0 0 0 0 0 0 -1.7677 3.3196 -0.2753 H 0 0 0 0 0 0 -2.4575 5.1317 -1.2208 H 0 0 0 0 0 0 -0.4043 7.5844 0.8802 H 0 0 0 0 0 0 -0.4492 10.0044 0.6061 H 0 0 0 0 0 0 -3.2542 7.1209 -2.3069 H 0 0 0 0 0 0 -3.6875 8.3387 -4.2539 H 0 0 0 0 0 0 -5.0154 8.4468 -3.0827 H 0 0 0 0 0 0 -4.1825 11.5551 -3.7672 H 0 0 0 0 0 0 -5.3153 11.9059 -5.0844 H 0 0 0 0 0 0 -1.4574 12.1301 0.6162 H 0 0 0 0 0 0 -0.1243 12.0218 -0.5597 H 0 0 0 0 0 0 -1.3665 13.2554 -0.7329 H 0 0 0 0 0 0 0.3811 1.5388 2.9274 H 0 0 0 0 0 0 -1.7327 -1.0145 1.2994 H 0 0 0 0 0 0 -2.1606 -3.2225 2.2929 H 0 0 0 0 0 0 -1.7992 -4.8609 4.1008 H 0 0 0 0 0 0 -0.7296 -5.4777 6.2531 H 0 0 0 0 0 0 0.7758 -3.8669 7.4072 H 0 0 0 0 0 0 1.2140 -1.6375 6.4109 H 0 0 0 0 0 0 0.8534 -0.0125 4.6114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 M END > ZINC01092152 > 2_R_22_4_1_3 > -9.73984 > 0.000110834 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC01092152-288 $$$$ ZINC01093294 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6279 -5.3935 1.8643 C 0 0 0 0 0 0 -2.4767 -6.2078 1.0781 C 0 0 0 0 0 0 -2.4893 -6.0827 -0.3284 C 0 0 0 0 0 0 -1.6338 -5.1357 -0.9221 C 0 0 0 0 0 0 -0.7925 -4.3320 -0.1459 C 0 0 0 0 0 0 -0.7749 -4.4459 1.2559 C 0 0 0 0 0 0 -0.0328 -3.4701 -1.0412 C 0 0 0 0 0 0 0.9530 -2.5070 -0.7622 C 0 0 0 0 0 0 1.5589 -1.8316 -1.8442 C 0 0 0 0 0 0 1.1856 -2.1278 -3.1762 C 0 0 0 0 0 0 0.1945 -3.0971 -3.4455 C 0 0 0 0 0 0 -0.4172 -3.7508 -2.3587 C 0 0 0 0 0 0 -1.4986 -4.8233 -2.4040 C 0 0 2 0 0 0 -3.0814 -4.1550 -2.9948 S 0 0 0 0 0 0 -2.8511 -4.0848 -4.8077 C 0 0 0 0 0 0 -4.1620 -4.0130 -5.5971 C 0 0 0 0 0 0 -4.1413 -3.9788 -6.8252 O 0 0 0 0 0 0 -5.2831 -3.9977 -4.8656 N 0 0 0 0 0 0 -6.5609 -3.9759 -5.3244 N 0 0 0 0 0 0 -7.5113 -4.0181 -4.4523 C 0 0 0 0 0 0 -7.2920 -4.0150 -2.9934 C 0 0 0 0 0 0 -7.6564 -5.1372 -2.2223 C 0 0 0 0 0 0 -7.3458 -5.1866 -0.8483 C 0 0 0 0 0 0 -6.6700 -4.1075 -0.2274 C 0 0 0 0 0 0 -6.3577 -2.9672 -0.9918 C 0 0 0 0 0 0 -6.6633 -2.9186 -2.3645 C 0 0 0 0 0 0 -6.2916 -4.0982 1.0946 O 0 0 0 0 0 0 -6.1541 -5.3614 1.7458 C 0 0 0 0 0 0 -5.3452 -5.1818 3.0323 C 0 0 0 0 0 0 -5.0625 -6.1395 3.7419 O 0 0 0 0 0 0 -4.9521 -3.9523 3.3429 N 0 0 0 0 0 0 -1.6350 -5.5007 2.9396 H 0 0 0 0 0 0 -3.1229 -6.9265 1.5628 H 0 0 0 0 0 0 -3.1430 -6.6930 -0.9340 H 0 0 0 0 0 0 -0.1228 -3.8254 1.8525 H 0 0 0 0 0 0 1.2445 -2.2943 0.2556 H 0 0 0 0 0 0 2.3199 -1.0889 -1.6530 H 0 0 0 0 0 0 1.6659 -1.6103 -3.9944 H 0 0 0 0 0 0 -0.0760 -3.3303 -4.4635 H 0 0 0 0 0 0 -1.1808 -5.7038 -2.9631 H 0 0 0 0 0 0 -2.2496 -3.2142 -5.0647 H 0 0 0 0 0 0 -2.3069 -4.9696 -5.1380 H 0 0 0 0 0 0 -5.1754 -4.0331 -3.8591 H 0 0 0 0 0 0 -8.5404 -4.0760 -4.8085 H 0 0 0 0 0 0 -8.1435 -5.9815 -2.6893 H 0 0 0 0 0 0 -7.6243 -6.0683 -0.2910 H 0 0 0 0 0 0 -5.8509 -2.1337 -0.5277 H 0 0 0 0 0 0 -6.3850 -2.0477 -2.9418 H 0 0 0 0 0 0 -7.1333 -5.7724 1.9941 H 0 0 0 0 0 0 -5.6287 -6.0778 1.1117 H 0 0 0 0 0 0 -5.1941 -3.2107 2.7022 H 0 0 0 0 0 0 -4.4097 -3.7995 4.1758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01093294 > 16.2209 > 0.000112979 > 1 > 13_ANS_4_12_14_40 > 13_ANS_4_12_14_40 > ZINC01093294-289 $$$$ ZINC01095488 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.5402 11.1955 1.1953 C 0 0 0 0 0 0 0.5746 10.2452 0.8085 C 0 0 0 0 0 0 1.8439 10.7483 0.4616 C 0 0 0 0 0 0 2.8788 9.8619 0.1110 C 0 0 0 0 0 0 2.6505 8.4725 0.1018 C 0 0 0 0 0 0 1.3752 7.9565 0.4377 C 0 0 0 0 0 0 0.3473 8.8537 0.8010 C 0 0 0 0 0 0 1.0635 6.5692 0.4769 N 0 0 0 0 0 0 1.6906 5.5302 -0.1178 C 0 0 0 0 0 0 2.6821 5.6726 -0.8348 O 0 0 0 0 0 0 1.0754 4.2287 0.1564 C 0 0 0 0 0 0 1.6155 3.1098 -0.3769 C 0 0 0 0 0 0 1.1473 1.7183 -0.2459 C 0 0 0 0 0 0 -0.1239 1.2727 0.2128 C 0 0 0 0 0 0 -0.1106 -0.0931 0.1878 C 0 0 0 0 0 0 1.1414 -0.4964 -0.2610 N 0 0 0 0 0 0 1.9227 0.6245 -0.5185 C 0 0 0 0 0 0 3.3373 0.5100 -1.0009 C 0 0 0 0 0 0 1.5516 -1.8350 -0.4277 C 0 0 0 0 0 0 1.8968 -2.6093 0.6999 C 0 0 0 0 0 0 2.3061 -3.9479 0.5329 C 0 0 0 0 0 0 2.3638 -4.5026 -0.7607 C 0 0 0 0 0 0 2.0258 -3.7312 -1.8905 C 0 0 0 0 0 0 1.6165 -2.3926 -1.7219 C 0 0 0 0 0 0 2.9015 -6.1991 -0.9606 S 0 0 0 0 0 0 1.9938 -7.0892 -0.2269 O 0 0 0 0 0 0 3.2212 -6.4262 -2.3757 O 0 0 0 0 0 0 4.3857 -6.2253 -0.1340 N 0 0 0 0 0 0 -1.1835 -1.0707 0.5469 C 0 0 0 0 0 0 -0.0782 4.2100 0.9951 C 0 0 0 0 0 0 -1.0113 4.2976 1.6769 N 0 0 0 0 0 0 -0.5576 11.3349 2.2765 H 0 0 0 0 0 0 -0.4036 12.1702 0.7257 H 0 0 0 0 0 0 -1.5095 10.8063 0.8826 H 0 0 0 0 0 0 2.0313 11.8127 0.4667 H 0 0 0 0 0 0 3.8541 10.2466 -0.1493 H 0 0 0 0 0 0 3.4742 7.8250 -0.1581 H 0 0 0 0 0 0 -0.6292 8.4789 1.0729 H 0 0 0 0 0 0 0.2226 6.3508 0.9908 H 0 0 0 0 0 0 2.4931 3.2244 -0.9974 H 0 0 0 0 0 0 -0.9763 1.8620 0.5157 H 0 0 0 0 0 0 3.3645 0.3418 -2.0774 H 0 0 0 0 0 0 3.9048 1.4153 -0.7878 H 0 0 0 0 0 0 3.8578 -0.3153 -0.5150 H 0 0 0 0 0 0 1.8461 -2.1736 1.6875 H 0 0 0 0 0 0 2.5730 -4.5570 1.3845 H 0 0 0 0 0 0 2.0782 -4.1701 -2.8765 H 0 0 0 0 0 0 1.3494 -1.7920 -2.5797 H 0 0 0 0 0 0 5.0890 -5.7775 -0.7170 H 0 0 0 0 0 0 4.6318 -7.1978 0.0377 H 0 0 0 0 0 0 -1.3778 -1.7588 -0.2762 H 0 0 0 0 0 0 -0.9007 -1.6564 1.4216 H 0 0 0 0 0 0 -2.1167 -0.5567 0.7779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 3 0 0 0 M END > ZINC01095488 > -10.234 > 8.86506e-05 > 1 > ZINC01095488-290 $$$$ ZINC01099387 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.1578 -2.4436 6.1540 C 0 0 0 0 0 0 -4.0193 -1.5832 5.6460 C 0 0 0 0 0 0 -2.8642 -1.4001 6.4366 C 0 0 0 0 0 0 -1.8057 -0.5982 5.9647 C 0 0 0 0 0 0 -1.9092 0.0197 4.7035 C 0 0 0 0 0 0 -3.0603 -0.1543 3.9117 C 0 0 0 0 0 0 -4.1167 -0.9579 4.3842 C 0 0 0 0 0 0 -0.5539 1.0156 4.0867 S 0 0 0 0 0 0 0.3613 1.3562 5.1883 O 0 0 0 0 0 0 -1.0703 2.0631 3.1955 O 0 0 0 0 0 0 0.3302 -0.0764 3.0667 N 0 0 0 0 0 0 1.7893 0.0101 3.0882 C 0 0 0 0 0 0 2.3623 1.2978 2.4917 C 0 0 0 0 0 0 2.9174 1.2551 1.3954 O 0 0 0 0 0 0 2.2168 2.4088 3.2324 N 0 0 0 0 0 0 2.5980 3.7430 2.9379 C 0 0 0 0 0 0 3.6366 4.0784 2.0377 C 0 0 0 0 0 0 3.9709 5.4278 1.8094 C 0 0 0 0 0 0 3.2731 6.4616 2.4746 C 0 0 0 0 0 0 2.2584 6.1225 3.3939 C 0 0 0 0 0 0 1.9221 4.7739 3.6224 C 0 0 0 0 0 0 3.6223 7.9026 2.2474 C 0 0 0 0 0 0 3.5139 8.7489 3.1265 O 0 0 0 0 0 0 3.9868 8.2252 1.0135 N 0 0 0 0 0 0 -0.2437 -0.8268 2.1069 C 0 0 0 0 0 0 -0.7199 -0.1999 0.9364 C 0 0 0 0 0 0 -1.3203 -0.9582 -0.0854 C 0 0 0 0 0 0 -1.4431 -2.3526 0.0553 C 0 0 0 0 0 0 -0.9625 -2.9869 1.2164 C 0 0 0 0 0 0 -0.3600 -2.2328 2.2458 C 0 0 0 0 0 0 0.1463 -2.9472 3.4875 C 0 0 0 0 0 0 -5.8780 -1.8319 6.6981 H 0 0 0 0 0 0 -5.6764 -2.9310 5.3278 H 0 0 0 0 0 0 -4.7916 -3.2212 6.8250 H 0 0 0 0 0 0 -2.7854 -1.8719 7.4058 H 0 0 0 0 0 0 -0.9164 -0.4541 6.5608 H 0 0 0 0 0 0 -3.1191 0.3242 2.9444 H 0 0 0 0 0 0 -4.9985 -1.0914 3.7737 H 0 0 0 0 0 0 2.1469 -0.0984 4.1121 H 0 0 0 0 0 0 2.2207 -0.8290 2.5403 H 0 0 0 0 0 0 1.6565 2.2841 4.0683 H 0 0 0 0 0 0 4.1965 3.3136 1.5203 H 0 0 0 0 0 0 4.7782 5.6570 1.1300 H 0 0 0 0 0 0 1.7318 6.9040 3.9237 H 0 0 0 0 0 0 1.1333 4.5390 4.3231 H 0 0 0 0 0 0 3.9951 7.5179 0.2985 H 0 0 0 0 0 0 4.1945 9.1904 0.8198 H 0 0 0 0 0 0 -0.6222 0.8707 0.8180 H 0 0 0 0 0 0 -1.6809 -0.4680 -0.9779 H 0 0 0 0 0 0 -1.9013 -2.9364 -0.7302 H 0 0 0 0 0 0 -1.0585 -4.0588 1.3105 H 0 0 0 0 0 0 -0.2019 -2.4484 4.3912 H 0 0 0 0 0 0 -0.2041 -3.9788 3.5230 H 0 0 0 0 0 0 1.2359 -2.9589 3.4985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01099387 > -47.8916 > 7.37686e-05 > 1 > ZINC01099387-291 $$$$ ZINC01099389 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.6250 -0.3235 -3.1951 C 0 0 0 0 0 0 6.5770 -0.1425 -2.0892 C 0 0 0 0 0 0 5.3771 0.6776 -2.5494 C 0 0 0 0 0 0 5.5549 2.0611 -2.7645 C 0 0 0 0 0 0 4.4783 2.8683 -3.1766 C 0 0 0 0 0 0 3.2094 2.2962 -3.3764 C 0 0 0 0 0 0 3.0196 0.9192 -3.1618 C 0 0 0 0 0 0 4.0936 0.1028 -2.7458 C 0 0 0 0 0 0 3.8731 -1.2113 -2.5461 N 0 0 0 0 0 0 4.1468 -2.1375 -3.6462 C 0 0 0 0 0 0 3.0110 -2.3516 -4.6527 C 0 0 0 0 0 0 3.3011 -2.6671 -5.8044 O 0 0 0 0 0 0 1.7542 -2.1946 -4.2014 N 0 0 0 0 0 0 0.5150 -2.2887 -4.8885 C 0 0 0 0 0 0 0.3884 -2.2979 -6.2983 C 0 0 0 0 0 0 -0.8839 -2.3770 -6.8981 C 0 0 0 0 0 0 -2.0493 -2.4508 -6.1018 C 0 0 0 0 0 0 -1.9224 -2.4134 -4.6978 C 0 0 0 0 0 0 -0.6512 -2.3357 -4.0967 C 0 0 0 0 0 0 -3.4114 -2.5249 -6.7259 C 0 0 0 0 0 0 -4.4006 -2.0323 -6.1973 O 0 0 0 0 0 0 -3.4991 -3.2210 -7.8517 N 0 0 0 0 0 0 3.0707 -1.8503 -1.1498 S 0 0 0 0 0 0 3.6742 -3.1684 -0.9087 O 0 0 0 0 0 0 1.6371 -1.7126 -1.4480 O 0 0 0 0 0 0 3.5362 -0.7288 0.1696 C 0 0 0 0 0 0 2.7598 0.4204 0.4171 C 0 0 0 0 0 0 3.1435 1.3138 1.4374 C 0 0 0 0 0 0 4.2978 1.0530 2.2041 C 0 0 0 0 0 0 5.0706 -0.0996 1.9541 C 0 0 0 0 0 0 4.6897 -0.9940 0.9334 C 0 0 0 0 0 0 8.0142 0.6361 -3.5360 H 0 0 0 0 0 0 8.4687 -0.9139 -2.8373 H 0 0 0 0 0 0 7.2047 -0.8367 -4.0598 H 0 0 0 0 0 0 7.0294 0.3651 -1.2366 H 0 0 0 0 0 0 6.2702 -1.1194 -1.7167 H 0 0 0 0 0 0 6.5256 2.5105 -2.6129 H 0 0 0 0 0 0 4.6269 3.9260 -3.3412 H 0 0 0 0 0 0 2.3810 2.9117 -3.6961 H 0 0 0 0 0 0 2.0388 0.4930 -3.3187 H 0 0 0 0 0 0 5.0155 -1.7859 -4.2027 H 0 0 0 0 0 0 4.4324 -3.1141 -3.2565 H 0 0 0 0 0 0 1.6829 -2.0019 -3.2058 H 0 0 0 0 0 0 1.2516 -2.2319 -6.9430 H 0 0 0 0 0 0 -0.9535 -2.3638 -7.9755 H 0 0 0 0 0 0 -2.8078 -2.4469 -4.0782 H 0 0 0 0 0 0 -0.5804 -2.3135 -3.0181 H 0 0 0 0 0 0 -2.6798 -3.6721 -8.2215 H 0 0 0 0 0 0 -4.4058 -3.3176 -8.2772 H 0 0 0 0 0 0 1.8813 0.6118 -0.1821 H 0 0 0 0 0 0 2.5538 2.1987 1.6300 H 0 0 0 0 0 0 4.5906 1.7391 2.9867 H 0 0 0 0 0 0 5.9539 -0.2974 2.5444 H 0 0 0 0 0 0 5.2736 -1.8800 0.7296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01099389 > -45.1435 > 0.000108483 > 1 > ZINC01099389-292 $$$$ ZINC01107378 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5045 -8.2965 3.0258 C 0 0 0 0 0 0 2.8908 -7.2449 3.8780 C 0 0 0 0 0 0 2.7953 -5.9095 3.4401 C 0 0 0 0 0 0 2.3199 -5.6128 2.1444 C 0 0 0 0 0 0 1.9247 -6.6738 1.2984 C 0 0 0 0 0 0 2.0200 -8.0092 1.7358 C 0 0 0 0 0 0 2.2236 -4.3208 1.7709 N 0 0 0 0 0 0 2.4336 -3.6215 0.6059 C 0 0 0 0 0 0 2.3383 -2.3147 0.7589 N 0 0 0 0 0 0 2.5466 -1.6594 -0.3797 C 0 0 0 0 0 0 2.8198 -2.1774 -1.5729 N 0 0 0 0 0 0 2.8872 -3.4897 -1.5298 C 0 0 0 0 0 0 2.7038 -4.2920 -0.5046 N 0 0 0 0 0 0 3.1768 -4.0939 -2.7105 N 0 0 0 0 0 0 2.4111 -0.1567 -0.3193 C 0 0 0 0 0 0 0.6664 0.2816 -0.6036 S 0 0 0 0 0 0 0.6293 2.0499 -0.4828 C 0 0 0 0 0 0 2.0163 2.9429 -0.1855 S 0 0 0 0 0 0 -0.6153 2.6081 -0.6486 N 0 0 0 0 0 0 -1.8690 1.8556 -0.8105 C 0 0 0 0 0 0 -2.6866 1.9461 0.4888 C 0 0 0 0 0 0 -2.9150 3.3362 0.9004 N 0 0 0 0 0 0 -1.7342 4.2068 0.8550 C 0 0 0 0 0 0 -0.9251 4.0324 -0.4434 C 0 0 0 0 0 0 -4.0746 3.7352 1.4777 C 0 0 0 0 0 0 -4.0647 4.6144 2.5859 C 0 0 0 0 0 0 -5.2692 5.0286 3.1875 C 0 0 0 0 0 0 -6.5019 4.5718 2.6861 C 0 0 0 0 0 0 -6.5260 3.7009 1.5811 C 0 0 0 0 0 0 -5.3204 3.2861 0.9820 C 0 0 0 0 0 0 2.5781 -9.3213 3.3608 H 0 0 0 0 0 0 3.2615 -7.4617 4.8691 H 0 0 0 0 0 0 3.0985 -5.1175 4.1091 H 0 0 0 0 0 0 1.5442 -6.4737 0.3075 H 0 0 0 0 0 0 1.7194 -8.8118 1.0787 H 0 0 0 0 0 0 2.1302 -3.6803 2.5400 H 0 0 0 0 0 0 3.0975 -3.5378 -3.5447 H 0 0 0 0 0 0 3.0290 -5.0877 -2.7639 H 0 0 0 0 0 0 3.0505 0.2962 -1.0782 H 0 0 0 0 0 0 2.7422 0.1938 0.6591 H 0 0 0 0 0 0 -2.4398 2.3111 -1.6209 H 0 0 0 0 0 0 -1.7533 0.8161 -1.1093 H 0 0 0 0 0 0 -2.1530 1.4376 1.2932 H 0 0 0 0 0 0 -3.6214 1.4005 0.3657 H 0 0 0 0 0 0 -1.1031 3.9908 1.7183 H 0 0 0 0 0 0 -2.0340 5.2526 0.9386 H 0 0 0 0 0 0 -0.0561 4.6883 -0.4283 H 0 0 0 0 0 0 -1.5229 4.3794 -1.2870 H 0 0 0 0 0 0 -3.1318 4.9684 2.9977 H 0 0 0 0 0 0 -5.2447 5.6960 4.0363 H 0 0 0 0 0 0 -7.4264 4.8902 3.1463 H 0 0 0 0 0 0 -7.4697 3.3533 1.1875 H 0 0 0 0 0 0 -5.3676 2.6364 0.1216 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01107378 > -202.959 > 9.05278e-05 > 1 > ZINC01107378-293 $$$$ ZINC01109822 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -15.6804 -2.8067 -5.1873 C 0 0 0 0 0 0 -14.7475 -1.7528 -5.2368 C 0 0 0 0 0 0 -14.1355 -1.2979 -4.0524 C 0 0 0 0 0 0 -14.4520 -1.8978 -2.8157 C 0 0 0 0 0 0 -15.3913 -2.9493 -2.7684 C 0 0 0 0 0 0 -16.0029 -3.4038 -3.9533 C 0 0 0 0 0 0 -13.7981 -1.3957 -1.5453 C 0 0 0 0 0 0 -14.2770 -0.0628 -1.1979 N 0 0 2 0 0 0 -14.0822 0.4972 0.4062 S 0 0 0 0 0 0 -14.4657 -0.6044 1.3005 O 0 0 0 0 0 0 -14.7498 1.8030 0.4790 O 0 0 0 0 0 0 -12.3122 0.7439 0.5207 C 0 0 0 0 0 0 -11.6787 1.6066 -0.3914 C 0 0 0 0 0 0 -10.2836 1.7907 -0.3219 C 0 0 0 0 0 0 -9.5147 1.1164 0.6502 C 0 0 0 0 0 0 -10.1663 0.2453 1.5616 C 0 0 0 0 0 0 -11.5622 0.0593 1.4948 C 0 0 0 0 0 0 -8.1591 1.3571 0.6440 O 0 0 0 0 0 0 -7.3506 0.6853 1.6115 C 0 0 0 0 0 0 -5.8855 1.0909 1.4335 C 0 0 0 0 0 0 -5.0183 0.5212 2.0911 O 0 0 0 0 0 0 -5.6487 2.0614 0.5347 N 0 0 0 0 0 0 -4.4187 2.6512 0.1354 C 0 0 0 0 0 0 -4.4036 3.3405 -1.0948 C 0 0 0 0 0 0 -3.2257 3.9607 -1.5497 C 0 0 0 0 0 0 -2.0543 3.9040 -0.7715 C 0 0 0 0 0 0 -2.0493 3.2316 0.4724 C 0 0 0 0 0 0 -3.2393 2.6105 0.9186 C 0 0 0 0 0 0 -0.8223 3.1844 1.2935 N 0 3 0 0 0 0 -0.8751 2.6397 2.3911 O 0 0 0 0 0 0 0.1954 3.6993 0.8403 O 0 5 0 0 0 0 -16.1509 -3.1552 -6.0955 H 0 0 0 0 0 0 -14.5033 -1.2920 -6.1831 H 0 0 0 0 0 0 -13.4247 -0.4850 -4.0930 H 0 0 0 0 0 0 -15.6495 -3.4104 -1.8256 H 0 0 0 0 0 0 -16.7217 -4.2098 -3.9152 H 0 0 0 0 0 0 -12.7144 -1.3749 -1.6660 H 0 0 0 0 0 0 -14.0116 -2.0875 -0.7286 H 0 0 0 0 0 0 -15.2258 0.1054 -1.5276 H 0 0 0 0 0 0 -12.2714 2.1211 -1.1341 H 0 0 0 0 0 0 -9.7996 2.4568 -1.0212 H 0 0 0 0 0 0 -9.6223 -0.2930 2.3232 H 0 0 0 0 0 0 -12.0616 -0.6033 2.1871 H 0 0 0 0 0 0 -7.4278 -0.3967 1.4941 H 0 0 0 0 0 0 -7.6601 0.9482 2.6241 H 0 0 0 0 0 0 -6.4817 2.3571 0.0457 H 0 0 0 0 0 0 -5.2935 3.3933 -1.7059 H 0 0 0 0 0 0 -3.2194 4.4811 -2.4968 H 0 0 0 0 0 0 -1.1548 4.3846 -1.1299 H 0 0 0 0 0 0 -3.2281 2.1101 1.8754 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01109822 > -4.39441 > 0.00022022 > 1 > 8_R_9_7_39 > 8_R_9_7_39 > ZINC01109822-294 $$$$ ZINC01110337 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.2453 12.3814 0.8503 C 0 0 0 0 0 0 2.3736 10.9342 1.3133 C 0 0 0 0 0 0 2.8289 10.7148 2.4340 O 0 0 0 0 0 0 1.9373 9.8629 0.3724 C 0 0 0 0 0 0 1.3230 10.1623 -0.8667 C 0 0 0 0 0 0 0.9073 9.1251 -1.7226 C 0 0 0 0 0 0 1.1040 7.7822 -1.3530 C 0 0 0 0 0 0 1.7266 7.4629 -0.1291 C 0 0 0 0 0 0 2.1303 8.5096 0.7340 C 0 0 0 0 0 0 1.8757 6.0864 0.1866 N 0 0 0 0 0 0 2.7243 5.4882 1.0395 C 0 0 0 0 0 0 3.5690 6.0726 1.7135 O 0 0 0 0 0 0 2.6125 3.9648 1.1360 C 0 0 0 0 0 0 1.7030 3.4817 0.1457 O 0 0 0 0 0 0 1.4752 2.1255 0.0790 C 0 0 0 0 0 0 0.5796 1.6807 -0.9163 C 0 0 0 0 0 0 0.2854 0.3104 -1.0600 C 0 0 0 0 0 0 0.8884 -0.6239 -0.1992 C 0 0 0 0 0 0 1.7871 -0.2003 0.7973 C 0 0 0 0 0 0 2.0798 1.1715 0.9384 C 0 0 0 0 0 0 0.5285 -2.3656 -0.4089 S 0 0 0 0 0 0 1.4354 -3.1436 0.4471 O 0 0 0 0 0 0 -0.9256 -2.5613 -0.3512 O 0 0 0 0 0 0 0.9959 -2.6493 -2.0294 N 0 0 1 0 0 0 2.4126 -2.6204 -2.3733 C 0 0 0 0 0 0 2.6744 -3.3599 -3.6685 C 0 0 0 0 0 0 3.3045 -4.6219 -3.6550 C 0 0 0 0 0 0 3.5339 -5.3097 -4.8628 C 0 0 0 0 0 0 3.1306 -4.7402 -6.0862 C 0 0 0 0 0 0 2.4950 -3.4835 -6.1019 C 0 0 0 0 0 0 2.2654 -2.7953 -4.8945 C 0 0 0 0 0 0 1.1981 12.6390 0.6963 H 0 0 0 0 0 0 2.6568 13.0523 1.6042 H 0 0 0 0 0 0 2.7930 12.5328 -0.0792 H 0 0 0 0 0 0 1.1546 11.1829 -1.1773 H 0 0 0 0 0 0 0.4348 9.3601 -2.6654 H 0 0 0 0 0 0 0.7782 7.0001 -2.0233 H 0 0 0 0 0 0 2.5875 8.2895 1.6887 H 0 0 0 0 0 0 1.3105 5.4321 -0.3345 H 0 0 0 0 0 0 2.2654 3.7083 2.1380 H 0 0 0 0 0 0 3.6046 3.5345 0.9909 H 0 0 0 0 0 0 0.1126 2.3973 -1.5761 H 0 0 0 0 0 0 -0.3998 -0.0347 -1.8210 H 0 0 0 0 0 0 2.2460 -0.9294 1.4497 H 0 0 0 0 0 0 2.7710 1.4623 1.7150 H 0 0 0 0 0 0 0.5231 -3.4695 -2.4048 H 0 0 0 0 0 0 2.7473 -1.5858 -2.4579 H 0 0 0 0 0 0 2.9962 -3.0759 -1.5714 H 0 0 0 0 0 0 3.6123 -5.0695 -2.7205 H 0 0 0 0 0 0 4.0176 -6.2759 -4.8507 H 0 0 0 0 0 0 3.3059 -5.2689 -7.0121 H 0 0 0 0 0 0 2.1815 -3.0487 -7.0401 H 0 0 0 0 0 0 1.7715 -1.8342 -4.9095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01110337 > -7.68559 > 7.78363e-05 > 1 > 24_R_21_25_46 > 24_R_21_25_46 > ZINC01110337-295 $$$$ ZINC01113805 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.1685 3.7394 0.1468 C 0 0 0 0 0 0 -4.7951 2.4999 -0.4446 C 0 0 0 0 0 0 -3.4484 2.3660 -0.2500 C 0 0 0 0 0 0 -2.9645 3.4507 0.4284 O 0 0 0 0 0 0 -4.0220 4.2738 0.6620 C 0 0 0 0 0 0 -2.4579 1.3066 -0.6229 C 0 0 0 0 0 0 -1.1120 1.7028 -0.2517 N 0 0 0 0 0 0 0.0117 1.2881 -0.8401 C 0 0 0 0 0 0 0.0403 0.4008 -1.6891 O 0 0 0 0 0 0 1.2631 1.9686 -0.3635 C 0 0 0 0 0 0 1.2387 3.3254 0.0334 C 0 0 0 0 0 0 2.4170 3.9775 0.4657 C 0 0 0 0 0 0 3.6261 3.2503 0.5082 C 0 0 0 0 0 0 3.6752 1.8998 0.0881 C 0 0 0 0 0 0 2.4880 1.2683 -0.3433 C 0 0 0 0 0 0 4.9585 1.1211 0.1360 C 0 0 0 0 0 0 4.9662 -0.0910 0.3381 O 0 0 0 0 0 0 6.0652 1.8248 -0.1151 N 0 0 0 0 0 0 7.4050 1.2644 -0.1395 C 0 0 0 0 0 0 8.4345 2.3417 -0.0589 C 0 0 0 0 0 0 8.5204 3.5134 0.6427 C 0 0 0 0 0 0 9.7560 4.1134 0.2725 C 0 0 0 0 0 0 10.3313 3.2642 -0.6295 C 0 0 0 0 0 0 9.5363 2.1804 -0.8431 O 0 0 0 0 0 0 2.3850 5.4102 0.9207 C 0 0 0 0 0 0 3.2247 5.8568 1.6991 O 0 0 0 0 0 0 1.4170 6.1569 0.3861 N 0 0 0 0 0 0 1.1111 7.5292 0.7450 C 0 0 0 0 0 0 -0.2947 7.8787 0.3666 C 0 0 0 0 0 0 -1.0640 8.9947 0.5457 C 0 0 0 0 0 0 -2.3286 8.7134 -0.0433 C 0 0 0 0 0 0 -2.2407 7.4449 -0.5418 C 0 0 0 0 0 0 -1.0088 6.9212 -0.2998 O 0 0 0 0 0 0 -6.1528 4.1830 0.1919 H 0 0 0 0 0 0 -5.4341 1.7909 -0.9514 H 0 0 0 0 0 0 -3.7908 5.1831 1.1995 H 0 0 0 0 0 0 -2.5145 1.1161 -1.6964 H 0 0 0 0 0 0 -2.7031 0.3700 -0.1212 H 0 0 0 0 0 0 -1.0411 2.4087 0.4635 H 0 0 0 0 0 0 0.3038 3.8663 0.0082 H 0 0 0 0 0 0 4.5163 3.7413 0.8763 H 0 0 0 0 0 0 2.5161 0.2322 -0.6558 H 0 0 0 0 0 0 5.9666 2.8043 -0.3253 H 0 0 0 0 0 0 7.5383 0.5721 0.6940 H 0 0 0 0 0 0 7.5320 0.6843 -1.0547 H 0 0 0 0 0 0 7.7859 3.8895 1.3405 H 0 0 0 0 0 0 10.1726 5.0470 0.6223 H 0 0 0 0 0 0 11.2562 3.2755 -1.1888 H 0 0 0 0 0 0 0.7904 5.7268 -0.2755 H 0 0 0 0 0 0 1.2486 7.6761 1.8180 H 0 0 0 0 0 0 1.8123 8.1946 0.2402 H 0 0 0 0 0 0 -0.7539 9.9038 1.0409 H 0 0 0 0 0 0 -3.1935 9.3590 -0.0979 H 0 0 0 0 0 0 -2.9239 6.7953 -1.0714 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC01113805 > -48.9142 > 9.32612e-05 > 1 > ZINC01113805-296 $$$$ ZINC01114802 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.1978 3.6658 -1.8788 C 0 0 0 0 0 0 1.0995 3.2988 -0.9884 N 0 0 0 0 0 0 0.3655 4.2717 -0.3876 C 0 0 0 0 0 0 0.5655 5.4763 -0.5499 O 0 0 0 0 0 0 -0.7275 3.7756 0.5181 C 0 0 0 0 0 0 -1.5418 4.6831 1.2315 C 0 0 0 0 0 0 -2.5492 4.2063 2.0917 C 0 0 0 0 0 0 -2.7425 2.8209 2.2461 C 0 0 0 0 0 0 -1.9343 1.9113 1.5364 C 0 0 0 0 0 0 -0.9280 2.3806 0.6596 C 0 0 0 0 0 0 -0.0565 1.4572 -0.1063 C 0 0 0 0 0 0 0.8896 1.9369 -0.8507 N 0 0 0 0 0 0 -0.1753 -0.0091 -0.0759 C 0 0 0 0 0 0 0.9123 -0.7796 0.3816 C 0 0 0 0 0 0 0.7953 -2.1840 0.4095 C 0 0 0 0 0 0 -0.3959 -2.8135 -0.0301 C 0 0 0 0 0 0 -1.4778 -2.0194 -0.4761 C 0 0 0 0 0 0 -1.3708 -0.6149 -0.5102 C 0 0 0 0 0 0 -0.5406 -4.3082 0.0081 C 0 0 0 0 0 0 -1.6296 -4.8188 0.2598 O 0 0 0 0 0 0 0.5731 -4.9808 -0.3297 N 0 0 0 0 0 0 0.8101 -6.3820 -0.3884 C 0 0 0 0 0 0 -0.0614 -7.3538 0.1521 C 0 0 0 0 0 0 0.2475 -8.7221 0.0496 C 0 0 0 0 0 0 1.4362 -9.1570 -0.5879 C 0 0 0 0 0 0 2.3220 -8.1810 -1.1139 C 0 0 0 0 0 0 2.0007 -6.8090 -1.0092 C 0 0 0 0 0 0 3.5877 -8.5735 -1.8204 C 0 0 0 0 0 0 3.6187 -9.3969 -2.7264 O 0 0 0 0 0 0 4.6907 -7.9615 -1.4048 N 0 0 0 0 0 0 1.7848 -10.4888 -0.6853 O 0 0 0 0 0 0 0.8091 -11.4722 -0.3735 C 0 0 0 0 0 0 2.9369 4.2661 -1.3463 H 0 0 0 0 0 0 2.7080 2.7912 -2.2843 H 0 0 0 0 0 0 1.8264 4.2548 -2.7186 H 0 0 0 0 0 0 -1.3890 5.7479 1.1205 H 0 0 0 0 0 0 -3.1688 4.9045 2.6366 H 0 0 0 0 0 0 -3.5107 2.4547 2.9119 H 0 0 0 0 0 0 -2.0957 0.8528 1.6783 H 0 0 0 0 0 0 1.8220 -0.2998 0.7148 H 0 0 0 0 0 0 1.6225 -2.7685 0.7855 H 0 0 0 0 0 0 -2.3948 -2.4942 -0.7982 H 0 0 0 0 0 0 -2.1984 -0.0159 -0.8638 H 0 0 0 0 0 0 1.3327 -4.3887 -0.6207 H 0 0 0 0 0 0 -0.9770 -7.0808 0.6544 H 0 0 0 0 0 0 -0.4505 -9.4229 0.4804 H 0 0 0 0 0 0 2.6728 -6.0814 -1.4404 H 0 0 0 0 0 0 4.6525 -7.3385 -0.6171 H 0 0 0 0 0 0 5.5577 -8.2205 -1.8462 H 0 0 0 0 0 0 1.2029 -12.4578 -0.6214 H 0 0 0 0 0 0 0.5699 -11.4720 0.6905 H 0 0 0 0 0 0 -0.1046 -11.3280 -0.9519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01114802 > 30.9518 > 0.000118601 > 1 > ZINC01114802-297 $$$$ ZINC01114903 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.1604 6.1260 1.2909 C 0 0 0 0 0 0 4.2308 5.1328 0.1361 C 0 0 0 0 0 0 5.0974 5.2873 -0.7225 O 0 0 0 0 0 0 3.2367 4.0206 0.1134 C 0 0 0 0 0 0 3.2936 3.0663 -0.9266 C 0 0 0 0 0 0 2.3729 2.0019 -0.9813 C 0 0 0 0 0 0 1.3751 1.8690 0.0127 C 0 0 0 0 0 0 1.3083 2.8276 1.0452 C 0 0 0 0 0 0 2.2307 3.8911 1.0997 C 0 0 0 0 0 0 0.3994 0.8360 0.0152 N 0 0 0 0 0 0 0.3998 -0.3411 -0.6324 C 0 0 0 0 0 0 1.3397 -0.7875 -1.2877 O 0 0 0 0 0 0 -0.8326 -1.1682 -0.4059 C 0 0 0 0 0 0 -2.1123 -0.5681 -0.3374 C 0 0 0 0 0 0 -3.2590 -1.3595 -0.1297 C 0 0 0 0 0 0 -3.1418 -2.7582 0.0012 C 0 0 0 0 0 0 -1.8704 -3.3620 -0.0797 C 0 0 0 0 0 0 -0.7241 -2.5711 -0.2906 C 0 0 0 0 0 0 -4.3785 -3.6065 0.2313 C 0 0 0 0 0 0 -4.8559 -3.5259 1.9806 S 0 0 0 0 0 0 -6.3003 -4.5714 2.0203 C 0 0 0 0 0 0 -6.6861 -5.1349 0.8771 N 0 0 0 0 0 0 -7.7698 -5.9094 0.9462 C 0 0 0 0 0 0 -8.4667 -6.1235 2.1394 C 0 0 0 0 0 0 -7.9551 -5.4709 3.2660 C 0 0 0 0 0 0 -6.8737 -4.6942 3.2126 N 0 0 0 0 0 0 -8.5285 -5.5923 4.4636 N 0 0 0 0 0 0 -8.1570 -6.4744 -0.1981 N 0 0 0 0 0 0 3.2023 6.6446 1.2877 H 0 0 0 0 0 0 4.2866 5.6111 2.2426 H 0 0 0 0 0 0 4.9529 6.8679 1.1942 H 0 0 0 0 0 0 4.0502 3.1463 -1.6954 H 0 0 0 0 0 0 2.4500 1.3029 -1.8012 H 0 0 0 0 0 0 0.5513 2.7526 1.8126 H 0 0 0 0 0 0 2.1482 4.5997 1.9102 H 0 0 0 0 0 0 -0.3959 0.9713 0.6170 H 0 0 0 0 0 0 -2.2284 0.4996 -0.4546 H 0 0 0 0 0 0 -4.2318 -0.8923 -0.0703 H 0 0 0 0 0 0 -1.7682 -4.4332 0.0197 H 0 0 0 0 0 0 0.2473 -3.0417 -0.3583 H 0 0 0 0 0 0 -5.1984 -3.2458 -0.3907 H 0 0 0 0 0 0 -4.1878 -4.6429 -0.0494 H 0 0 0 0 0 0 -9.3433 -6.7500 2.1888 H 0 0 0 0 0 0 -8.1146 -5.1242 5.2555 H 0 0 0 0 0 0 -9.3299 -6.1782 4.6310 H 0 0 0 0 0 0 -8.9508 -7.0913 -0.2581 H 0 0 0 0 0 0 -7.6261 -6.3130 -1.0399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01114903 > -123.984 > 5.25084e-05 > 1 > ZINC01114903-298 $$$$ ZINC01119701 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.0682 0.8241 2.3081 C 0 0 0 0 0 0 1.1230 1.0917 3.2020 C 0 0 0 0 0 0 2.4309 0.6659 2.8967 C 0 0 0 0 0 0 2.6917 -0.0242 1.6938 C 0 0 0 0 0 0 1.6294 -0.2969 0.8050 C 0 0 0 0 0 0 0.3216 0.1288 1.1099 C 0 0 0 0 0 0 4.1012 -0.4965 1.3836 C 0 0 0 0 0 0 4.3230 -0.6548 -0.0125 O 0 0 0 0 0 0 5.5657 -1.0705 -0.4368 C 0 0 0 0 0 0 6.6352 -1.4096 0.4287 C 0 0 0 0 0 0 7.8733 -1.8281 -0.0968 C 0 0 0 0 0 0 8.0700 -1.8976 -1.4906 C 0 0 0 0 0 0 6.9996 -1.5820 -2.3559 C 0 0 0 0 0 0 5.7631 -1.1651 -1.8281 C 0 0 0 0 0 0 9.3159 -2.3789 -1.9748 N 0 0 0 0 0 0 10.1302 -1.8348 -2.9184 C 0 0 0 0 0 0 9.9136 -0.3561 -3.6716 S 0 0 0 0 0 0 11.1524 -2.7039 -3.1426 N 0 0 0 0 0 0 12.2959 -2.5386 -3.9695 C 0 0 0 0 0 0 12.6281 -3.5789 -4.8647 C 0 0 0 0 0 0 13.7814 -3.4804 -5.6688 C 0 0 0 0 0 0 14.6095 -2.3470 -5.5669 C 0 0 0 0 0 0 14.3033 -1.3154 -4.6593 C 0 0 0 0 0 0 13.1510 -1.4162 -3.8540 C 0 0 0 0 0 0 16.0802 -2.2510 -6.5842 S 0 0 0 0 0 0 15.7331 -2.5408 -7.9808 O 0 0 0 0 0 0 16.8363 -1.0480 -6.2134 O 0 0 0 0 0 0 16.9993 -3.5677 -6.0302 N 0 0 0 0 0 0 -0.9349 1.1512 2.5412 H 0 0 0 0 0 0 0.9286 1.6236 4.1221 H 0 0 0 0 0 0 3.2346 0.8729 3.5881 H 0 0 0 0 0 0 1.8168 -0.8317 -0.1152 H 0 0 0 0 0 0 -0.4865 -0.0786 0.4235 H 0 0 0 0 0 0 4.8102 0.2276 1.7886 H 0 0 0 0 0 0 4.2544 -1.4463 1.8980 H 0 0 0 0 0 0 6.5320 -1.3584 1.5013 H 0 0 0 0 0 0 8.6742 -2.0820 0.5817 H 0 0 0 0 0 0 7.1196 -1.6512 -3.4275 H 0 0 0 0 0 0 4.9549 -0.9131 -2.4989 H 0 0 0 0 0 0 9.6789 -3.1689 -1.4687 H 0 0 0 0 0 0 11.0354 -3.6330 -2.7741 H 0 0 0 0 0 0 11.9958 -4.4504 -4.9536 H 0 0 0 0 0 0 14.0404 -4.2624 -6.3681 H 0 0 0 0 0 0 14.9494 -0.4527 -4.5850 H 0 0 0 0 0 0 12.9243 -0.6229 -3.1556 H 0 0 0 0 0 0 17.4180 -3.3145 -5.1384 H 0 0 0 0 0 0 17.7217 -3.7558 -6.7218 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01119701 > 2.01132 > 6.7163e-05 > 1 > ZINC01119701-299 $$$$ ZINC01120520 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.0347 0.2082 -6.8387 C 0 0 0 0 0 0 3.7003 -0.2188 -5.6591 O 0 0 0 0 0 0 2.9886 -0.9614 -4.7435 C 0 0 0 0 0 0 3.6872 -1.4105 -3.6064 C 0 0 0 0 0 0 3.0407 -2.1729 -2.6156 C 0 0 0 0 0 0 1.6730 -2.4935 -2.7446 C 0 0 0 0 0 0 0.9707 -2.0588 -3.8867 C 0 0 0 0 0 0 1.6188 -1.2961 -4.8777 C 0 0 0 0 0 0 1.0222 -3.2105 -1.8121 N 0 0 0 0 0 0 1.3172 -3.3267 -0.1178 S 0 0 0 0 0 0 2.5998 -4.0311 0.0242 O 0 0 0 0 0 0 0.0705 -3.8733 0.4349 O 0 0 0 0 0 0 1.4946 -1.6181 0.3934 C 0 0 0 0 0 0 0.3594 -0.7874 0.4309 C 0 0 0 0 0 0 0.4969 0.5652 0.8010 C 0 0 0 0 0 0 1.7668 1.0818 1.1539 C 0 0 0 0 0 0 2.9014 0.2434 1.0948 C 0 0 0 0 0 0 2.7656 -1.1090 0.7226 C 0 0 0 0 0 0 1.9615 2.4506 1.4808 N 0 0 0 0 0 0 1.2857 3.2156 2.3786 C 0 0 0 0 0 0 0.0927 2.7016 3.4309 S 0 0 0 0 0 0 1.7610 4.4842 2.3097 N 0 0 0 0 0 0 1.2957 5.5895 3.1476 C 0 0 0 0 0 0 2.0446 6.8862 2.8135 C 0 0 0 0 0 0 1.5761 8.0453 3.6702 C 0 0 0 0 0 0 0.5150 8.8663 3.2335 C 0 0 0 0 0 0 0.0774 9.9407 4.0323 C 0 0 0 0 0 0 0.6977 10.1974 5.2702 C 0 0 0 0 0 0 1.7554 9.3783 5.7100 C 0 0 0 0 0 0 2.1940 8.3037 4.9120 C 0 0 0 0 0 0 3.7332 0.7630 -7.4650 H 0 0 0 0 0 0 2.6722 -0.6398 -7.4214 H 0 0 0 0 0 0 2.2006 0.8721 -6.6077 H 0 0 0 0 0 0 4.7351 -1.1729 -3.4978 H 0 0 0 0 0 0 3.6138 -2.5173 -1.7678 H 0 0 0 0 0 0 -0.0751 -2.2985 -4.0124 H 0 0 0 0 0 0 1.0411 -0.9797 -5.7322 H 0 0 0 0 0 0 0.1155 -3.5666 -2.0650 H 0 0 0 0 0 0 -0.6078 -1.1928 0.1724 H 0 0 0 0 0 0 -0.3781 1.1996 0.8172 H 0 0 0 0 0 0 3.8803 0.6256 1.3455 H 0 0 0 0 0 0 3.6280 -1.7586 0.6854 H 0 0 0 0 0 0 2.7715 2.8689 1.0554 H 0 0 0 0 0 0 2.4697 4.7034 1.6295 H 0 0 0 0 0 0 0.2237 5.7333 3.0008 H 0 0 0 0 0 0 1.4429 5.3382 4.1996 H 0 0 0 0 0 0 3.1174 6.7523 2.9591 H 0 0 0 0 0 0 1.9038 7.1451 1.7631 H 0 0 0 0 0 0 0.0296 8.6747 2.2873 H 0 0 0 0 0 0 -0.7365 10.5669 3.6965 H 0 0 0 0 0 0 0.3603 11.0203 5.8836 H 0 0 0 0 0 0 2.2290 9.5730 6.6614 H 0 0 0 0 0 0 3.0033 7.6781 5.2603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01120520 > -9.48461 > 6.91548e-05 > 1 > ZINC01120520-300 $$$$ ZINC01121308 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.8868 -8.3236 12.4740 C 0 0 0 0 0 0 -0.4986 -7.7613 12.1561 C 0 0 0 0 0 0 -0.6411 -6.5278 11.4739 O 0 0 0 0 0 0 0.4591 -5.8533 11.0880 C 0 0 0 0 0 0 1.6073 -6.2453 11.3041 O 0 0 0 0 0 0 0.1440 -4.5807 10.3752 C 0 0 0 0 0 0 1.2021 -3.7762 9.8949 C 0 0 0 0 0 0 0.9383 -2.5722 9.2127 C 0 0 0 0 0 0 -0.3900 -2.1600 8.9851 C 0 0 0 0 0 0 -1.4526 -2.9456 9.4846 C 0 0 0 0 0 0 -1.1882 -4.1503 10.1650 C 0 0 0 0 0 0 -0.6069 -0.9119 8.3416 N 0 0 0 0 0 0 -1.4383 -0.6165 7.3068 C 0 0 0 0 0 0 -2.3580 -1.7082 6.4312 S 0 0 0 0 0 0 -1.3944 0.7268 7.1028 N 0 0 0 0 0 0 -2.0088 1.4739 6.0648 C 0 0 0 0 0 0 -2.8531 2.5488 6.4097 C 0 0 0 0 0 0 -3.4398 3.3375 5.4018 C 0 0 0 0 0 0 -3.1759 3.0622 4.0457 C 0 0 0 0 0 0 -2.3190 1.9948 3.6903 C 0 0 0 0 0 0 -1.7229 1.2185 4.7057 C 0 0 0 0 0 0 -2.0043 1.7004 2.2550 C 0 0 0 0 0 0 -0.8844 1.3334 1.9068 O 0 0 0 0 0 0 -3.0328 1.8134 1.4111 N 0 0 0 0 0 0 -2.9530 1.5341 -0.0119 C 0 0 0 0 0 0 -4.3226 1.5897 -0.6630 C 0 0 0 0 0 0 -5.3861 0.8190 -0.1447 C 0 0 0 0 0 0 -6.6590 0.8736 -0.7450 C 0 0 0 0 0 0 -6.8742 1.6979 -1.8663 C 0 0 0 0 0 0 -5.8154 2.4655 -2.3885 C 0 0 0 0 0 0 -4.5418 2.4110 -1.7890 C 0 0 0 0 0 0 -2.4595 -8.4914 11.5616 H 0 0 0 0 0 0 -1.8085 -9.2752 12.9996 H 0 0 0 0 0 0 -2.4524 -7.6378 13.1051 H 0 0 0 0 0 0 0.0598 -8.4648 11.5366 H 0 0 0 0 0 0 0.0678 -7.6123 13.0767 H 0 0 0 0 0 0 2.2273 -4.0840 10.0472 H 0 0 0 0 0 0 1.7660 -1.9776 8.8543 H 0 0 0 0 0 0 -2.4777 -2.6335 9.3438 H 0 0 0 0 0 0 -2.0229 -4.7363 10.5215 H 0 0 0 0 0 0 0.0307 -0.1862 8.6225 H 0 0 0 0 0 0 -0.9609 1.2827 7.8205 H 0 0 0 0 0 0 -3.0650 2.7678 7.4460 H 0 0 0 0 0 0 -4.0908 4.1571 5.6698 H 0 0 0 0 0 0 -3.6216 3.6855 3.2837 H 0 0 0 0 0 0 -1.0534 0.4137 4.4328 H 0 0 0 0 0 0 -3.9303 2.0725 1.7870 H 0 0 0 0 0 0 -2.5282 0.5409 -0.1710 H 0 0 0 0 0 0 -2.2744 2.2479 -0.4821 H 0 0 0 0 0 0 -5.2268 0.1769 0.7104 H 0 0 0 0 0 0 -7.4697 0.2801 -0.3473 H 0 0 0 0 0 0 -7.8504 1.7384 -2.3278 H 0 0 0 0 0 0 -5.9801 3.0957 -3.2506 H 0 0 0 0 0 0 -3.7361 3.0040 -2.1978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01121308 > 3.68079 > 7.12891e-05 > 1 > ZINC01121308-301 $$$$ ZINC01124874 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.1304 2.4003 -0.4533 C 0 0 0 0 0 0 -0.5426 1.4251 0.3302 O 0 0 0 0 0 0 -0.1271 0.1114 0.2358 C 0 0 0 0 0 0 0.9243 -0.3256 -0.6057 C 0 0 0 0 0 0 1.2952 -1.6822 -0.6462 C 0 0 0 0 0 0 0.6286 -2.6302 0.1639 C 0 0 0 0 0 0 -0.4238 -2.1971 0.9960 C 0 0 0 0 0 0 -0.8083 -0.8350 1.0317 C 0 0 0 0 0 0 -1.8525 -0.3238 1.8475 N 0 0 0 0 0 0 -2.7827 -0.9552 2.5781 C 0 0 0 0 0 0 -2.8942 -2.1764 2.6816 O 0 0 0 0 0 0 -3.7186 -0.0559 3.2818 C 0 0 0 0 0 0 -4.7749 -0.3391 4.1042 C 0 0 0 0 0 0 -5.3284 0.9095 4.5045 C 0 0 0 0 0 0 -4.5694 1.8687 3.8967 C 0 0 0 0 0 0 -3.5847 1.2989 3.1480 O 0 0 0 0 0 0 0.9344 -4.0192 0.1794 N 0 0 0 0 0 0 1.9806 -4.6788 -0.3459 C 0 0 0 0 0 0 2.9568 -4.1510 -0.8748 O 0 0 0 0 0 0 1.9350 -6.1676 -0.1494 C 0 0 0 0 0 0 0.7167 -6.8807 -0.2322 C 0 0 0 0 0 0 0.6958 -8.2784 -0.0578 C 0 0 0 0 0 0 1.8870 -8.9892 0.2000 C 0 0 0 0 0 0 3.1101 -8.2792 0.2571 C 0 0 0 0 0 0 3.1299 -6.8819 0.0803 C 0 0 0 0 0 0 1.7841 -10.3984 0.3512 N 0 0 0 0 0 0 2.6618 -11.2788 0.8582 C 0 0 0 0 0 0 3.7689 -10.9972 1.3137 O 0 0 0 0 0 0 2.1886 -12.6772 0.8519 C 0 0 0 0 0 0 2.7982 -13.8240 1.2821 C 0 0 0 0 0 0 1.8864 -14.8890 1.0374 C 0 0 0 0 0 0 0.7819 -14.3159 0.4741 C 0 0 0 0 0 0 0.9479 -12.9691 0.3539 O 0 0 0 0 0 0 0.0269 2.1960 -1.5198 H 0 0 0 0 0 0 -0.3075 3.3800 -0.2624 H 0 0 0 0 0 0 1.1891 2.4575 -0.1964 H 0 0 0 0 0 0 1.4675 0.3603 -1.2368 H 0 0 0 0 0 0 2.0960 -1.9674 -1.3116 H 0 0 0 0 0 0 -0.9245 -2.9266 1.6126 H 0 0 0 0 0 0 -1.9353 0.6833 1.8428 H 0 0 0 0 0 0 -5.1000 -1.3329 4.3774 H 0 0 0 0 0 0 -6.1741 1.0831 5.1545 H 0 0 0 0 0 0 -4.5907 2.9495 3.8896 H 0 0 0 0 0 0 0.2893 -4.6066 0.6824 H 0 0 0 0 0 0 -0.2098 -6.3668 -0.4442 H 0 0 0 0 0 0 -0.2481 -8.8000 -0.1251 H 0 0 0 0 0 0 4.0504 -8.7830 0.4247 H 0 0 0 0 0 0 4.0727 -6.3538 0.1214 H 0 0 0 0 0 0 0.9116 -10.8230 0.0775 H 0 0 0 0 0 0 3.7852 -13.8754 1.7196 H 0 0 0 0 0 0 2.0224 -15.9404 1.2471 H 0 0 0 0 0 0 -0.1630 -14.7012 0.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 M END > ZINC01124874 > 19.0168 > 0.000139098 > 1 > ZINC01124874-302 $$$$ ZINC01126401 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.8696 -7.0797 1.1455 C 0 0 0 0 0 0 -0.4516 -6.1076 0.0533 C 0 0 0 0 0 0 0.0001 -6.6262 -1.1784 C 0 0 0 0 0 0 0.4090 -5.7615 -2.2077 C 0 0 0 0 0 0 0.3657 -4.3700 -2.0135 C 0 0 0 0 0 0 -0.0844 -3.8305 -0.7863 C 0 0 0 0 0 0 -0.4992 -4.7012 0.2588 C 0 0 0 0 0 0 -0.9318 -4.1542 1.5596 N 0 3 0 0 0 0 -2.0816 -4.3764 1.9236 O 0 0 0 0 0 0 -0.0933 -3.5521 2.2238 O 0 5 0 0 0 0 -0.1654 -2.3406 -0.6267 C 0 0 0 0 0 0 -1.1872 -1.8114 -0.1973 O 0 0 0 0 0 0 0.9602 -1.6868 -0.9598 N 0 0 0 0 0 0 1.2214 -0.2917 -0.9154 C 0 0 0 0 0 0 0.2041 0.6911 -1.0105 C 0 0 0 0 0 0 0.5335 2.0605 -0.9717 C 0 0 0 0 0 0 1.8790 2.4510 -0.8446 C 0 0 0 0 0 0 2.8998 1.4851 -0.7682 C 0 0 0 0 0 0 2.5699 0.1159 -0.8092 C 0 0 0 0 0 0 2.2909 4.1923 -0.7633 S 0 0 0 0 0 0 3.7367 4.3553 -0.9713 O 0 0 0 0 0 0 1.3133 4.9366 -1.5678 O 0 0 0 0 0 0 1.9629 4.5731 0.8748 N 0 0 2 0 0 0 2.8072 3.9978 1.9231 C 0 0 0 0 0 0 2.5256 4.6661 3.2749 C 0 0 0 0 0 0 3.3747 4.0711 4.3813 C 0 0 0 0 0 0 2.8787 3.0060 5.1629 C 0 0 0 0 0 0 3.6726 2.4496 6.1846 C 0 0 0 0 0 0 4.9644 2.9547 6.4280 C 0 0 0 0 0 0 5.4628 4.0166 5.6488 C 0 0 0 0 0 0 4.6698 4.5739 4.6269 C 0 0 0 0 0 0 -0.3650 -6.8498 2.0847 H 0 0 0 0 0 0 -1.9462 -7.0245 1.3111 H 0 0 0 0 0 0 -0.6244 -8.1089 0.8819 H 0 0 0 0 0 0 0.0350 -7.6943 -1.3415 H 0 0 0 0 0 0 0.7459 -6.1677 -3.1513 H 0 0 0 0 0 0 0.6571 -3.7170 -2.8244 H 0 0 0 0 0 0 1.7394 -2.2817 -1.1915 H 0 0 0 0 0 0 -0.8355 0.4172 -1.1192 H 0 0 0 0 0 0 -0.2380 2.8134 -1.0438 H 0 0 0 0 0 0 3.9289 1.8020 -0.6760 H 0 0 0 0 0 0 3.3635 -0.6148 -0.7456 H 0 0 0 0 0 0 0.9630 4.5383 1.0619 H 0 0 0 0 0 0 2.6287 2.9235 1.9843 H 0 0 0 0 0 0 3.8564 4.1334 1.6539 H 0 0 0 0 0 0 2.7235 5.7374 3.2123 H 0 0 0 0 0 0 1.4728 4.5634 3.5406 H 0 0 0 0 0 0 1.8892 2.6104 4.9836 H 0 0 0 0 0 0 3.2902 1.6348 6.7825 H 0 0 0 0 0 0 5.5729 2.5280 7.2123 H 0 0 0 0 0 0 6.4540 4.4043 5.8349 H 0 0 0 0 0 0 5.0606 5.3874 4.0318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01126401 > 5.23827 > 6.82481e-05 > 1 > 23_S_20_24_43 > 23_S_20_24_43 > ZINC01126401-303 $$$$ ZINC01126895 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.2420 -4.5569 -0.1807 C 0 0 0 0 0 0 -5.1595 -3.5141 0.0489 C 0 0 0 0 0 0 -5.3787 -2.5068 0.7217 O 0 0 0 0 0 0 -3.9975 -3.8413 -0.5565 O 0 0 0 0 0 0 -2.9027 -3.0145 -0.4717 C 0 0 0 0 0 0 -1.7001 -3.5298 0.0518 C 0 0 0 0 0 0 -0.5523 -2.7172 0.1346 C 0 0 0 0 0 0 -0.5908 -1.3751 -0.3020 C 0 0 0 0 0 0 -1.7885 -0.8675 -0.8581 C 0 0 0 0 0 0 -2.9349 -1.6821 -0.9429 C 0 0 0 0 0 0 0.6441 -0.5250 -0.2099 C 0 0 0 0 0 0 1.7592 -1.0282 -0.3306 O 0 0 0 0 0 0 0.4124 0.7614 0.1014 N 0 0 0 0 0 0 1.3391 1.8277 0.2466 C 0 0 0 0 0 0 2.6258 1.8263 -0.3489 C 0 0 0 0 0 0 3.4887 2.9274 -0.1793 C 0 0 0 0 0 0 3.0661 4.0343 0.5801 C 0 0 0 0 0 0 1.7875 4.0525 1.1661 C 0 0 0 0 0 0 0.9237 2.9526 0.9938 C 0 0 0 0 0 0 4.1596 5.4319 0.8248 S 0 0 0 0 0 0 5.3604 5.2533 -0.0032 O 0 0 0 0 0 0 3.3735 6.6711 0.7677 O 0 0 0 0 0 0 4.6488 5.2445 2.4537 N 0 0 1 0 0 0 5.5785 4.1573 2.7672 C 0 0 0 0 0 0 5.7070 3.9754 4.2850 C 0 0 0 0 0 0 6.6501 2.8418 4.6374 C 0 0 0 0 0 0 6.1638 1.5206 4.7317 C 0 0 0 0 0 0 7.0405 0.4654 5.0506 C 0 0 0 0 0 0 8.4058 0.7270 5.2759 C 0 0 0 0 0 0 8.8946 2.0443 5.1815 C 0 0 0 0 0 0 8.0189 3.1003 4.8623 C 0 0 0 0 0 0 -5.9328 -5.5170 0.2312 H 0 0 0 0 0 0 -7.1692 -4.2522 0.3042 H 0 0 0 0 0 0 -6.4296 -4.6766 -1.2473 H 0 0 0 0 0 0 -1.6568 -4.5541 0.3927 H 0 0 0 0 0 0 0.3646 -3.1252 0.5377 H 0 0 0 0 0 0 -1.8381 0.1429 -1.2373 H 0 0 0 0 0 0 -3.8440 -1.2823 -1.3688 H 0 0 0 0 0 0 -0.5510 0.9709 0.3066 H 0 0 0 0 0 0 2.9703 0.9939 -0.9453 H 0 0 0 0 0 0 4.4715 2.9275 -0.6282 H 0 0 0 0 0 0 1.4827 4.9137 1.7432 H 0 0 0 0 0 0 -0.0556 2.9808 1.4496 H 0 0 0 0 0 0 4.9872 6.1460 2.7853 H 0 0 0 0 0 0 5.2232 3.2321 2.3114 H 0 0 0 0 0 0 6.5503 4.3760 2.3208 H 0 0 0 0 0 0 6.0654 4.8947 4.7501 H 0 0 0 0 0 0 4.7291 3.7708 4.7236 H 0 0 0 0 0 0 5.1182 1.3099 4.5576 H 0 0 0 0 0 0 6.6658 -0.5456 5.1211 H 0 0 0 0 0 0 9.0781 -0.0829 5.5198 H 0 0 0 0 0 0 9.9424 2.2445 5.3527 H 0 0 0 0 0 0 8.4043 4.1072 4.7890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01126895 > -0.152615 > 0.00016896 > 1 > 23_R_20_24_44 > 23_R_20_24_44 > ZINC01126895-304 $$$$ ZINC01129605 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.5430 4.4714 2.4401 C 0 0 0 0 0 0 3.1970 3.7546 2.5583 C 0 0 0 0 0 0 2.6549 3.6048 1.2545 O 0 0 0 0 0 0 1.4467 2.9570 1.1186 C 0 0 0 0 0 0 0.9621 2.7796 -0.1915 C 0 0 0 0 0 0 -0.2648 2.1290 -0.4246 C 0 0 0 0 0 0 -1.0417 1.6460 0.6494 C 0 0 0 0 0 0 -0.5516 1.8160 1.9624 C 0 0 0 0 0 0 0.6761 2.4650 2.2003 C 0 0 0 0 0 0 -2.3296 0.9707 0.4008 C 0 0 0 0 0 0 -3.5829 1.4691 0.8412 C 0 0 0 0 0 0 -3.7210 2.6934 1.5416 C 0 0 0 0 0 0 -4.9936 3.1381 1.9496 C 0 0 0 0 0 0 -6.1368 2.3700 1.6583 C 0 0 0 0 0 0 -6.0134 1.1538 0.9571 C 0 0 0 0 0 0 -4.7346 0.6964 0.5454 C 0 0 0 0 0 0 -4.5420 -0.5147 -0.1683 C 0 0 0 0 0 0 -3.3145 -0.9187 -0.5665 N 0 0 0 0 0 0 -2.2300 -0.1889 -0.2910 N 0 0 0 0 0 0 -5.5891 -1.3153 -0.4584 N 0 0 0 0 0 0 -5.7410 -2.5094 -1.0607 C 0 0 0 0 0 0 -5.0463 -2.8322 -2.2489 C 0 0 0 0 0 0 -5.2403 -4.0823 -2.8691 C 0 0 0 0 0 0 -6.1346 -5.0090 -2.3023 C 0 0 0 0 0 0 -6.8429 -4.6928 -1.1276 C 0 0 0 0 0 0 -6.6449 -3.4426 -0.5079 C 0 0 0 0 0 0 -6.4071 -6.5849 -3.1098 S 0 0 0 0 0 0 -5.1849 -7.3944 -3.0381 O 0 0 0 0 0 0 -7.7028 -7.1162 -2.6671 O 0 0 0 0 0 0 -6.6127 -6.1524 -4.7407 N 0 0 0 0 0 0 5.2361 3.8985 1.8238 H 0 0 0 0 0 0 4.4225 5.4539 1.9832 H 0 0 0 0 0 0 5.0001 4.6098 3.4198 H 0 0 0 0 0 0 2.5235 4.3403 3.1858 H 0 0 0 0 0 0 3.3408 2.7791 3.0258 H 0 0 0 0 0 0 1.5427 3.1425 -1.0270 H 0 0 0 0 0 0 -0.6152 1.9932 -1.4379 H 0 0 0 0 0 0 -1.1244 1.4383 2.7969 H 0 0 0 0 0 0 1.0059 2.5688 3.2224 H 0 0 0 0 0 0 -2.8542 3.3007 1.7578 H 0 0 0 0 0 0 -5.0958 4.0744 2.4812 H 0 0 0 0 0 0 -7.1114 2.7221 1.9677 H 0 0 0 0 0 0 -6.9065 0.5967 0.7275 H 0 0 0 0 0 0 -6.3911 -1.0378 0.0778 H 0 0 0 0 0 0 -4.3570 -2.1261 -2.6900 H 0 0 0 0 0 0 -4.7067 -4.3375 -3.7728 H 0 0 0 0 0 0 -7.5306 -5.4124 -0.7080 H 0 0 0 0 0 0 -7.1878 -3.2155 0.3977 H 0 0 0 0 0 0 -6.4998 -6.9916 -5.3050 H 0 0 0 0 0 0 -7.5445 -5.7617 -4.8576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01129605 > 14.4292 > 8.17244e-05 > 1 > ZINC01129605-305 $$$$ ZINC01132290 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5603 -3.3687 0.2398 C 0 0 0 0 0 0 1.4096 -2.5777 0.4232 C 0 0 0 0 0 0 1.4772 -1.1813 0.2494 C 0 0 0 0 0 0 2.6965 -0.5675 -0.1027 C 0 0 0 0 0 0 3.8461 -1.3646 -0.2925 C 0 0 0 0 0 0 3.7786 -2.7609 -0.1197 C 0 0 0 0 0 0 2.7377 0.7666 -0.2742 N 0 0 0 0 0 0 3.6769 1.7084 -0.0736 C 0 0 0 0 0 0 4.6630 1.5570 0.9239 C 0 0 0 0 0 0 5.6286 2.5611 1.1269 C 0 0 0 0 0 0 5.6063 3.7364 0.3486 C 0 0 0 0 0 0 4.6295 3.8788 -0.6630 C 0 0 0 0 0 0 3.6631 2.8749 -0.8631 C 0 0 0 0 0 0 6.6327 4.6973 0.5523 N 0 0 0 0 0 0 6.5219 6.0432 0.7076 C 0 0 0 0 0 0 5.1070 6.9297 0.8020 S 0 0 0 0 0 0 7.7668 6.5705 0.8070 N 0 0 0 0 0 0 8.0561 7.9876 0.9997 C 0 0 0 0 0 0 9.5425 8.2162 1.1867 C 0 0 0 0 0 0 10.2020 7.6763 2.3128 C 0 0 0 0 0 0 11.5866 7.8766 2.4847 C 0 0 0 0 0 0 12.3073 8.6130 1.5247 C 0 0 0 0 0 0 11.6562 9.1585 0.4020 C 0 0 0 0 0 0 10.2713 8.9580 0.2320 C 0 0 0 0 0 0 14.0637 8.8878 1.7379 S 0 0 0 0 0 0 14.4278 8.5531 3.1207 O 0 0 0 0 0 0 14.7889 8.3168 0.5963 O 0 0 0 0 0 0 14.2021 10.5766 1.6102 N 0 0 0 0 0 0 2.5079 -4.4399 0.3723 H 0 0 0 0 0 0 0.4735 -3.0411 0.6981 H 0 0 0 0 0 0 0.5874 -0.5875 0.3981 H 0 0 0 0 0 0 4.7830 -0.9098 -0.5788 H 0 0 0 0 0 0 4.6620 -3.3644 -0.2668 H 0 0 0 0 0 0 1.8635 1.1479 -0.6046 H 0 0 0 0 0 0 4.6787 0.6727 1.5440 H 0 0 0 0 0 0 6.3741 2.4247 1.8960 H 0 0 0 0 0 0 4.6112 4.7587 -1.2893 H 0 0 0 0 0 0 2.9201 3.0075 -1.6355 H 0 0 0 0 0 0 7.5475 4.3016 0.6896 H 0 0 0 0 0 0 8.5690 5.9695 0.7114 H 0 0 0 0 0 0 7.6914 8.5576 0.1434 H 0 0 0 0 0 0 7.5318 8.3612 1.8812 H 0 0 0 0 0 0 9.6466 7.1134 3.0500 H 0 0 0 0 0 0 12.0997 7.4706 3.3448 H 0 0 0 0 0 0 12.2286 9.7229 -0.3203 H 0 0 0 0 0 0 9.7745 9.3736 -0.6335 H 0 0 0 0 0 0 13.8575 10.9956 2.4709 H 0 0 0 0 0 0 15.1847 10.8019 1.4718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01132290 > -27.0917 > 7.04807e-05 > 1 > ZINC01132290-306 $$$$ ZINC01134715 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.6805 -2.2903 -1.6543 C 0 0 0 0 0 0 -6.7567 -1.0805 -1.6199 C 0 0 0 0 0 0 -7.1271 -0.0279 -2.1316 O 0 0 0 0 0 0 -5.5635 -1.2708 -1.0312 N 0 0 0 0 0 0 -4.5052 -0.3414 -0.8373 C 0 0 0 0 0 0 -4.6933 1.0608 -0.8089 C 0 0 0 0 0 0 -3.6003 1.9209 -0.5868 C 0 0 0 0 0 0 -2.3028 1.4010 -0.3965 C 0 0 0 0 0 0 -2.1194 -0.0012 -0.3968 C 0 0 0 0 0 0 -3.2130 -0.8626 -0.6145 C 0 0 0 0 0 0 -1.1539 2.3367 -0.1520 C 0 0 0 0 0 0 -1.3180 3.3717 0.4903 O 0 0 0 0 0 0 0.0008 1.9632 -0.7296 N 0 0 0 0 0 0 1.2724 2.5946 -0.6821 C 0 0 0 0 0 0 2.4053 1.7927 -0.9465 C 0 0 0 0 0 0 3.6977 2.3540 -0.9274 C 0 0 0 0 0 0 3.8583 3.7253 -0.6549 C 0 0 0 0 0 0 2.7387 4.5408 -0.4095 C 0 0 0 0 0 0 1.4469 3.9781 -0.4257 C 0 0 0 0 0 0 5.5006 4.4387 -0.6034 S 0 0 0 0 0 0 6.4610 3.4794 -1.1670 O 0 0 0 0 0 0 5.4200 5.8202 -1.0949 O 0 0 0 0 0 0 5.8068 4.5401 1.0795 N 0 0 2 0 0 0 5.9676 3.3068 1.8512 C 0 0 0 0 0 0 6.5337 3.6088 3.2446 C 0 0 0 0 0 0 6.6880 2.3476 4.0723 C 0 0 0 0 0 0 5.6686 1.9538 4.9652 C 0 0 0 0 0 0 5.8119 0.7780 5.7273 C 0 0 0 0 0 0 6.9732 -0.0083 5.5990 C 0 0 0 0 0 0 7.9916 0.3813 4.7079 C 0 0 0 0 0 0 7.8496 1.5571 3.9456 C 0 0 0 0 0 0 -7.8843 -2.6473 -0.6449 H 0 0 0 0 0 0 -8.6315 -2.0267 -2.1184 H 0 0 0 0 0 0 -7.2334 -3.0979 -2.2335 H 0 0 0 0 0 0 -5.3785 -2.2126 -0.7280 H 0 0 0 0 0 0 -5.6709 1.5002 -0.9439 H 0 0 0 0 0 0 -3.7610 2.9901 -0.5629 H 0 0 0 0 0 0 -1.1452 -0.4300 -0.2137 H 0 0 0 0 0 0 -3.0481 -1.9303 -0.6099 H 0 0 0 0 0 0 -0.0469 1.0850 -1.2190 H 0 0 0 0 0 0 2.2974 0.7386 -1.1579 H 0 0 0 0 0 0 4.5674 1.7422 -1.1202 H 0 0 0 0 0 0 2.8762 5.5953 -0.2182 H 0 0 0 0 0 0 0.6040 4.6305 -0.2491 H 0 0 0 0 0 0 5.2162 5.2460 1.5141 H 0 0 0 0 0 0 5.0047 2.8006 1.9307 H 0 0 0 0 0 0 6.6403 2.6336 1.3165 H 0 0 0 0 0 0 7.5064 4.0958 3.1566 H 0 0 0 0 0 0 5.8876 4.3080 3.7768 H 0 0 0 0 0 0 4.7737 2.5501 5.0709 H 0 0 0 0 0 0 5.0312 0.4794 6.4120 H 0 0 0 0 0 0 7.0835 -0.9096 6.1846 H 0 0 0 0 0 0 8.8830 -0.2213 4.6092 H 0 0 0 0 0 0 8.6353 1.8486 3.2627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01134715 > -5.67243 > 4.70059e-05 > 1 > 23_S_20_24_45 > 23_S_20_24_45 > ZINC01134715-307 $$$$ ZINC01135841 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.3948 4.1715 -2.7455 C 0 0 0 0 0 0 -2.3227 4.8740 -2.1622 C 0 0 0 0 0 0 -1.4352 4.2109 -1.2927 C 0 0 0 0 0 0 -1.6168 2.8420 -1.0038 C 0 0 0 0 0 0 -2.6927 2.1410 -1.5889 C 0 0 0 0 0 0 -3.5795 2.8052 -2.4586 C 0 0 0 0 0 0 -0.6650 2.1322 -0.0606 C 0 0 0 0 0 0 -1.0795 2.3122 1.4054 C 0 0 0 0 0 0 -0.1582 1.6022 2.2941 N 0 0 1 0 0 0 -0.2106 1.9186 3.9775 S 0 0 0 0 0 0 0.8417 1.0954 4.5875 O 0 0 0 0 0 0 -0.2368 3.3781 4.1487 O 0 0 0 0 0 0 -1.8013 1.2425 4.4482 C 0 0 0 0 0 0 -2.9150 2.0939 4.5728 C 0 0 0 0 0 0 -4.1687 1.5554 4.9243 C 0 0 0 0 0 0 -4.3158 0.1676 5.1427 C 0 0 0 0 0 0 -3.1828 -0.6769 5.0304 C 0 0 0 0 0 0 -1.9283 -0.1392 4.6804 C 0 0 0 0 0 0 -5.6074 -0.2958 5.5070 N 0 0 0 0 0 0 -6.1172 -1.5382 5.4496 C 0 0 0 0 0 0 -5.5173 -2.5183 5.0140 O 0 0 0 0 0 0 -7.5574 -1.7052 5.9443 C 0 0 0 0 0 0 -7.6353 -1.6515 7.4705 C 0 0 0 0 0 0 -7.2805 -2.8205 8.1826 C 0 0 0 0 0 0 -7.3670 -2.8665 9.5854 C 0 0 0 0 0 0 -7.8194 -1.7423 10.2962 C 0 0 0 0 0 0 -8.1754 -0.5726 9.6000 C 0 0 0 0 0 0 -8.0820 -0.5038 8.1909 C 0 0 0 0 0 0 -8.4528 0.7636 7.5309 N 0 3 0 0 0 0 -7.7316 1.1843 6.6300 O 0 0 0 0 0 0 -9.4462 1.3518 7.9416 O 0 5 0 0 0 0 -4.0749 4.6807 -3.4130 H 0 0 0 0 0 0 -2.1807 5.9224 -2.3817 H 0 0 0 0 0 0 -0.6159 4.7578 -0.8474 H 0 0 0 0 0 0 -2.8436 1.0927 -1.3745 H 0 0 0 0 0 0 -4.4020 2.2664 -2.9065 H 0 0 0 0 0 0 -0.6286 1.0736 -0.3206 H 0 0 0 0 0 0 0.3428 2.5211 -0.2156 H 0 0 0 0 0 0 -1.0802 3.3732 1.6617 H 0 0 0 0 0 0 -2.0936 1.9437 1.5645 H 0 0 0 0 0 0 -0.0735 0.6037 2.1161 H 0 0 0 0 0 0 -2.7998 3.1541 4.3982 H 0 0 0 0 0 0 -5.0170 2.2187 5.0188 H 0 0 0 0 0 0 -3.2493 -1.7385 5.2179 H 0 0 0 0 0 0 -1.0612 -0.7783 4.5966 H 0 0 0 0 0 0 -6.2576 0.4154 5.8223 H 0 0 0 0 0 0 -8.2114 -0.9767 5.4668 H 0 0 0 0 0 0 -7.9239 -2.6775 5.6114 H 0 0 0 0 0 0 -6.9375 -3.6964 7.6481 H 0 0 0 0 0 0 -7.0907 -3.7676 10.1150 H 0 0 0 0 0 0 -7.8920 -1.7760 11.3741 H 0 0 0 0 0 0 -8.5196 0.2900 10.1530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01135841 > 11.2507 > 6.71132e-05 > 1 > 9_S_10_8_41 > 9_S_10_8_41 > ZINC01135841-308 $$$$ ZINC01139095 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -11.2222 -0.6243 1.5766 C 0 0 0 0 0 0 -9.8086 -0.1665 1.2135 C 0 0 0 0 0 0 -9.7167 1.2303 1.4518 O 0 0 0 0 0 0 -8.5204 1.8619 1.1913 C 0 0 0 0 0 0 -8.4632 3.2465 1.4351 C 0 0 0 0 0 0 -7.2801 3.9723 1.1969 C 0 0 0 0 0 0 -6.1173 3.3352 0.7077 C 0 0 0 0 0 0 -6.1810 1.9444 0.4635 C 0 0 0 0 0 0 -7.3624 1.2129 0.6993 C 0 0 0 0 0 0 -4.8706 4.0971 0.4710 C 0 0 0 0 0 0 -3.5991 3.5281 0.6483 C 0 0 0 0 0 0 -2.4449 4.3080 0.4202 C 0 0 0 0 0 0 -2.6122 5.6579 0.0049 C 0 0 0 0 0 0 -1.5227 6.5265 -0.2671 C 0 0 0 0 0 0 -1.7456 7.8519 -0.6829 C 0 0 0 0 0 0 -3.0580 8.3271 -0.8357 C 0 0 0 0 0 0 -4.1400 7.4692 -0.5720 C 0 0 0 0 0 0 -3.9397 6.1399 -0.1533 C 0 0 0 0 0 0 -5.0217 5.3722 0.0723 N 0 0 0 0 0 0 -1.1021 3.6730 0.6395 C 0 0 0 0 0 0 -0.2196 4.2314 1.2874 O 0 0 0 0 0 0 -0.9797 2.4790 0.0372 N 0 0 0 0 0 0 0.1228 1.5842 0.0239 C 0 0 0 0 0 0 1.1447 1.5919 1.0068 C 0 0 0 0 0 0 2.2000 0.6598 0.9428 C 0 0 0 0 0 0 2.2323 -0.2865 -0.0982 C 0 0 0 0 0 0 1.2200 -0.3096 -1.0745 C 0 0 0 0 0 0 0.1640 0.6211 -1.0090 C 0 0 0 0 0 0 3.5699 -1.4718 -0.2045 S 0 0 0 0 0 0 4.5146 -1.2218 0.8915 O 0 0 0 0 0 0 3.0182 -2.8097 -0.4519 O 0 0 0 0 0 0 4.3672 -1.0026 -1.6288 N 0 0 0 0 0 0 -11.4400 -0.4211 2.6253 H 0 0 0 0 0 0 -11.9668 -0.1045 0.9734 H 0 0 0 0 0 0 -11.3419 -1.6947 1.4097 H 0 0 0 0 0 0 -9.6098 -0.3877 0.1637 H 0 0 0 0 0 0 -9.0809 -0.7056 1.8222 H 0 0 0 0 0 0 -9.3381 3.7579 1.8091 H 0 0 0 0 0 0 -7.2623 5.0347 1.3929 H 0 0 0 0 0 0 -5.3170 1.4264 0.0773 H 0 0 0 0 0 0 -7.3548 0.1541 0.4919 H 0 0 0 0 0 0 -3.5139 2.5145 1.0127 H 0 0 0 0 0 0 -0.4987 6.2020 -0.1576 H 0 0 0 0 0 0 -0.9065 8.5057 -0.8809 H 0 0 0 0 0 0 -3.2353 9.3449 -1.1532 H 0 0 0 0 0 0 -5.1515 7.8259 -0.6887 H 0 0 0 0 0 0 -1.7770 2.2304 -0.5262 H 0 0 0 0 0 0 1.1371 2.2976 1.8248 H 0 0 0 0 0 0 2.9798 0.6648 1.6907 H 0 0 0 0 0 0 1.2645 -1.0465 -1.8637 H 0 0 0 0 0 0 -0.6071 0.5898 -1.7653 H 0 0 0 0 0 0 4.8997 -0.1569 -1.4377 H 0 0 0 0 0 0 4.9892 -1.7595 -1.9041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01139095 > -44.9807 > 4.67486e-05 > 1 > ZINC01139095-309 $$$$ ZINC01143142 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.3474 -2.6854 0.1382 C 0 0 0 0 0 0 -3.9463 -2.1072 0.0255 C 0 0 0 0 0 0 -3.7915 -0.7048 0.0841 C 0 0 0 0 0 0 -2.5159 -0.1173 -0.0188 C 0 0 0 0 0 0 -1.3686 -0.9269 -0.1754 C 0 0 0 0 0 0 -1.5202 -2.3276 -0.2438 C 0 0 0 0 0 0 -2.7936 -2.9226 -0.1355 C 0 0 0 0 0 0 -2.8730 -4.7253 -0.2451 S 0 0 0 0 0 0 -1.5144 -5.2766 -0.1450 O 0 0 0 0 0 0 -3.9465 -5.2216 0.6264 O 0 0 0 0 0 0 -3.3981 -4.9762 -1.8576 N 0 0 2 0 0 0 -2.4991 -4.6226 -2.9581 C 0 0 0 0 0 0 -3.0036 -5.2162 -4.2798 C 0 0 0 0 0 0 -2.1045 -4.8457 -5.4432 C 0 0 0 0 0 0 -2.4224 -3.7442 -6.2661 C 0 0 0 0 0 0 -1.5799 -3.3982 -7.3405 C 0 0 0 0 0 0 -0.4171 -4.1507 -7.5956 C 0 0 0 0 0 0 -0.0967 -5.2498 -6.7756 C 0 0 0 0 0 0 -0.9386 -5.5970 -5.7013 C 0 0 0 0 0 0 -0.0042 -0.3212 -0.3188 C 0 0 0 0 0 0 0.8257 -0.8307 -1.0671 O 0 0 0 0 0 0 0.2278 0.7323 0.4818 N 0 0 0 0 0 0 1.3969 1.5342 0.5814 C 0 0 0 0 0 0 1.5938 2.2498 1.7808 C 0 0 0 0 0 0 2.7221 3.0748 1.9401 C 0 0 0 0 0 0 3.6573 3.1992 0.8954 C 0 0 0 0 0 0 3.4719 2.5049 -0.3223 C 0 0 0 0 0 0 2.3350 1.6763 -0.4701 C 0 0 0 0 0 0 4.4459 2.6492 -1.4234 N 0 3 0 0 0 0 5.4476 3.3289 -1.2222 O 0 0 0 0 0 0 4.2060 2.0935 -2.4900 O 0 5 0 0 0 0 -5.4809 -3.1673 1.1076 H 0 0 0 0 0 0 -6.1080 -1.9096 0.0470 H 0 0 0 0 0 0 -5.5369 -3.4218 -0.6419 H 0 0 0 0 0 0 -4.6567 -0.0673 0.2018 H 0 0 0 0 0 0 -2.4311 0.9602 0.0042 H 0 0 0 0 0 0 -0.6501 -2.9551 -0.3831 H 0 0 0 0 0 0 -4.3585 -4.6648 -1.9771 H 0 0 0 0 0 0 -2.4205 -3.5369 -3.0289 H 0 0 0 0 0 0 -1.4980 -5.0004 -2.7416 H 0 0 0 0 0 0 -3.0546 -6.3037 -4.2061 H 0 0 0 0 0 0 -4.0179 -4.8748 -4.4896 H 0 0 0 0 0 0 -3.3105 -3.1588 -6.0774 H 0 0 0 0 0 0 -1.8240 -2.5540 -7.9690 H 0 0 0 0 0 0 0.2302 -3.8840 -8.4185 H 0 0 0 0 0 0 0.7967 -5.8258 -6.9690 H 0 0 0 0 0 0 -0.6833 -6.4395 -5.0741 H 0 0 0 0 0 0 -0.5099 0.9290 1.1382 H 0 0 0 0 0 0 0.8883 2.1650 2.5953 H 0 0 0 0 0 0 2.8725 3.6131 2.8651 H 0 0 0 0 0 0 4.5205 3.8363 1.0283 H 0 0 0 0 0 0 2.1957 1.1569 -1.4073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01143142 > 12.6887 > 6.26879e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC01143142-310 $$$$ ZINC01154669 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8245 6.2293 4.8431 C 0 0 0 0 0 0 -2.4006 4.8707 4.2826 C 0 0 0 0 0 0 -1.7616 5.0832 3.0322 O 0 0 0 0 0 0 -1.3211 3.9847 2.3276 C 0 0 0 0 0 0 -0.7488 4.2266 1.0638 C 0 0 0 0 0 0 -0.2709 3.1656 0.2715 C 0 0 0 0 0 0 -0.3489 1.8389 0.7395 C 0 0 0 0 0 0 -0.9296 1.5873 2.0006 C 0 0 0 0 0 0 -1.4105 2.6491 2.7904 C 0 0 0 0 0 0 0.1223 0.8445 -0.0323 N 0 0 0 0 0 0 0.8479 -0.6470 0.4360 S 0 0 0 0 0 0 -0.2159 -1.4353 1.0753 O 0 0 0 0 0 0 1.5366 -1.1166 -0.7737 O 0 0 0 0 0 0 2.0622 -0.1501 1.6567 C 0 0 0 0 0 0 3.2499 0.4754 1.2342 C 0 0 0 0 0 0 4.1949 0.8963 2.1909 C 0 0 0 0 0 0 3.9607 0.6737 3.5690 C 0 0 0 0 0 0 2.7567 0.0630 3.9825 C 0 0 0 0 0 0 1.8100 -0.3571 3.0267 C 0 0 0 0 0 0 4.8612 1.1300 4.5685 N 0 0 0 0 0 0 6.2000 0.9131 4.6714 C 0 0 0 0 0 0 7.1149 -0.0692 3.6715 S 0 0 0 0 0 0 6.6613 1.6347 5.7277 N 0 0 0 0 0 0 7.9647 1.6553 6.2937 C 0 0 0 0 0 0 8.6333 0.4728 6.6868 C 0 0 0 0 0 0 9.9006 0.5441 7.2967 C 0 0 0 0 0 0 10.4998 1.7958 7.5346 C 0 0 0 0 0 0 9.8276 2.9771 7.1667 C 0 0 0 0 0 0 8.5602 2.9072 6.5558 C 0 0 0 0 0 0 -1.9611 6.8798 4.9840 H 0 0 0 0 0 0 -3.5150 6.7317 4.1653 H 0 0 0 0 0 0 -3.3219 6.1171 5.8064 H 0 0 0 0 0 0 -3.2787 4.2349 4.1590 H 0 0 0 0 0 0 -1.7188 4.3827 4.9807 H 0 0 0 0 0 0 -0.6797 5.2407 0.6984 H 0 0 0 0 0 0 0.1617 3.3865 -0.6933 H 0 0 0 0 0 0 -1.0284 0.5777 2.3710 H 0 0 0 0 0 0 -1.8494 2.4091 3.7462 H 0 0 0 0 0 0 0.3177 1.0741 -0.9926 H 0 0 0 0 0 0 3.4269 0.6296 0.1799 H 0 0 0 0 0 0 5.1015 1.3832 1.8598 H 0 0 0 0 0 0 2.5559 -0.1002 5.0315 H 0 0 0 0 0 0 0.8918 -0.8355 3.3348 H 0 0 0 0 0 0 4.4199 1.5742 5.3563 H 0 0 0 0 0 0 6.0399 2.3320 6.1011 H 0 0 0 0 0 0 8.1823 -0.4946 6.5180 H 0 0 0 0 0 0 10.4119 -0.3641 7.5813 H 0 0 0 0 0 0 11.4735 1.8489 8.0004 H 0 0 0 0 0 0 10.2857 3.9377 7.3521 H 0 0 0 0 0 0 8.0574 3.8221 6.2787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01154669 > -0.80925 > 8.39235e-05 > 1 > ZINC01154669-311 $$$$ ZINC01166509 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9736 13.1198 5.8497 C 0 0 0 0 0 0 -0.5316 13.2388 4.4054 C 0 0 0 0 0 0 0.6844 12.6613 3.9877 C 0 0 0 0 0 0 1.0965 12.7823 2.6473 C 0 0 0 0 0 0 0.2940 13.4749 1.7209 C 0 0 0 0 0 0 -0.9300 14.0489 2.1282 C 0 0 0 0 0 0 -1.3317 13.9355 3.4761 C 0 0 0 0 0 0 -1.7201 14.7126 1.2662 N 0 0 0 0 0 0 -1.9501 14.4533 -0.4215 S 0 0 0 0 0 0 -0.6849 14.8278 -1.0701 O 0 0 0 0 0 0 -3.2097 15.1428 -0.7328 O 0 0 0 0 0 0 -2.1997 12.6828 -0.5413 C 0 0 0 0 0 0 -3.4185 12.1261 -0.1143 C 0 0 0 0 0 0 -3.6145 10.7323 -0.1834 C 0 0 0 0 0 0 -2.5921 9.8894 -0.6896 C 0 0 0 0 0 0 -1.3707 10.4644 -1.1078 C 0 0 0 0 0 0 -1.1736 11.8578 -1.0378 C 0 0 0 0 0 0 -2.7020 8.4737 -0.7768 N 0 0 0 0 0 0 -3.7964 7.6940 -0.7232 C 0 0 0 0 0 0 -4.9437 8.1164 -0.5962 O 0 0 0 0 0 0 -3.4417 6.2900 -0.8495 C 0 0 0 0 0 0 -4.4006 5.3419 -0.8340 C 0 0 0 0 0 0 -4.1983 3.8864 -0.9508 C 0 0 0 0 0 0 -2.9197 3.3034 -1.1054 C 0 0 0 0 0 0 -2.7803 1.9069 -1.2118 C 0 0 0 0 0 0 -3.9167 1.0781 -1.1646 C 0 0 0 0 0 0 -5.2054 1.6377 -1.0103 C 0 0 0 0 0 0 -5.3295 3.0428 -0.9050 C 0 0 0 0 0 0 -6.4005 0.7710 -0.9597 N 0 3 0 0 0 0 -6.2403 -0.4417 -1.0566 O 0 0 0 0 0 0 -7.4976 1.3027 -0.8227 O 0 5 0 0 0 0 -0.6467 13.9920 6.4163 H 0 0 0 0 0 0 -2.0597 13.0513 5.9200 H 0 0 0 0 0 0 -0.5511 12.2296 6.3168 H 0 0 0 0 0 0 1.3090 12.1313 4.6930 H 0 0 0 0 0 0 2.0342 12.3506 2.3295 H 0 0 0 0 0 0 0.6388 13.5728 0.7022 H 0 0 0 0 0 0 -2.2612 14.3772 3.8053 H 0 0 0 0 0 0 -2.4592 15.2631 1.6701 H 0 0 0 0 0 0 -4.1953 12.7725 0.2672 H 0 0 0 0 0 0 -4.5567 10.3372 0.1656 H 0 0 0 0 0 0 -0.5731 9.8451 -1.4918 H 0 0 0 0 0 0 -0.2419 12.2996 -1.3602 H 0 0 0 0 0 0 -1.8397 7.9837 -0.9447 H 0 0 0 0 0 0 -2.4061 6.0107 -0.9549 H 0 0 0 0 0 0 -5.4305 5.6588 -0.7263 H 0 0 0 0 0 0 -2.0285 3.9100 -1.1455 H 0 0 0 0 0 0 -1.7993 1.4694 -1.3301 H 0 0 0 0 0 0 -3.7981 0.0069 -1.2473 H 0 0 0 0 0 0 -6.3121 3.4774 -0.7868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01166509 > -4.27122 > 0.000111511 > 1 > ZINC01166509-312 $$$$ ZINC01170165 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.8524 -3.8406 5.7858 C 0 0 0 0 0 0 2.3750 -3.7525 4.3508 C 0 0 0 0 0 0 1.0496 -4.1115 4.0235 C 0 0 0 0 0 0 0.6043 -4.0260 2.6891 C 0 0 0 0 0 0 1.4888 -3.5826 1.6874 C 0 0 0 0 0 0 2.8118 -3.2211 2.0062 C 0 0 0 0 0 0 3.2547 -3.3059 3.3412 C 0 0 0 0 0 0 0.9107 -3.4432 -0.0023 S 0 0 0 0 0 0 -0.1934 -4.3895 -0.2302 O 0 0 0 0 0 0 2.0542 -3.3933 -0.9231 O 0 0 0 0 0 0 0.1917 -1.8602 -0.0518 N 0 0 0 0 0 0 -1.0774 -1.7227 -0.7674 C 0 0 0 0 0 0 -0.9630 -1.8701 -2.2863 C 0 0 0 0 0 0 -1.0604 -0.8683 -2.9921 O 0 0 0 0 0 0 -0.7616 -3.1156 -2.7472 N 0 0 0 0 0 0 -0.5768 -3.5641 -4.0804 C 0 0 0 0 0 0 -1.0417 -2.8583 -5.2151 C 0 0 0 0 0 0 -0.8356 -3.3772 -6.5086 C 0 0 0 0 0 0 -0.1614 -4.6065 -6.6888 C 0 0 0 0 0 0 0.2745 -5.3218 -5.5540 C 0 0 0 0 0 0 0.0702 -4.8040 -4.2602 C 0 0 0 0 0 0 0.0589 -5.1758 -8.0591 C 0 0 0 0 0 0 0.0813 -6.3822 -8.2705 O 0 0 0 0 0 0 0.3031 -4.2969 -9.0221 N 0 0 0 0 0 0 0.7758 -0.7545 0.4497 C 0 0 0 0 0 0 0.1295 -0.0016 1.4550 C 0 0 0 0 0 0 0.7438 1.1502 1.9842 C 0 0 0 0 0 0 2.0028 1.5596 1.5078 C 0 0 0 0 0 0 2.6471 0.8195 0.4996 C 0 0 0 0 0 0 2.0349 -0.3330 -0.0296 C 0 0 0 0 0 0 2.5927 2.6644 2.0191 F 0 0 0 0 0 0 3.9167 -4.0746 5.8287 H 0 0 0 0 0 0 2.6891 -2.8911 6.2963 H 0 0 0 0 0 0 2.3166 -4.6194 6.3294 H 0 0 0 0 0 0 0.3706 -4.4523 4.7922 H 0 0 0 0 0 0 -0.4081 -4.2968 2.4272 H 0 0 0 0 0 0 3.4758 -2.8775 1.2261 H 0 0 0 0 0 0 4.2698 -3.0259 3.5852 H 0 0 0 0 0 0 -1.7945 -2.4528 -0.3915 H 0 0 0 0 0 0 -1.5286 -0.7497 -0.5691 H 0 0 0 0 0 0 -0.6195 -3.8124 -2.0241 H 0 0 0 0 0 0 -1.5694 -1.9216 -5.1141 H 0 0 0 0 0 0 -1.2145 -2.8276 -7.3572 H 0 0 0 0 0 0 0.7730 -6.2731 -5.6788 H 0 0 0 0 0 0 0.4226 -5.3658 -3.4066 H 0 0 0 0 0 0 0.3487 -3.3171 -8.7994 H 0 0 0 0 0 0 0.4888 -4.6490 -9.9462 H 0 0 0 0 0 0 -0.8341 -0.3087 1.8340 H 0 0 0 0 0 0 0.2530 1.7230 2.7567 H 0 0 0 0 0 0 3.6096 1.1409 0.1304 H 0 0 0 0 0 0 2.5351 -0.8850 -0.8129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01170165 > -49.7788 > 7.67387e-05 > 1 > ZINC01170165-313 $$$$ ZINC01172710 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.4775 -2.5494 -1.0573 C 0 0 0 0 0 0 -4.1362 -1.8577 -0.8762 C 0 0 0 0 0 0 -3.1709 -2.4548 -0.0377 C 0 0 0 0 0 0 -1.9181 -1.8427 0.1581 C 0 0 0 0 0 0 -1.6013 -0.6205 -0.4719 C 0 0 0 0 0 0 -2.5644 -0.0293 -1.3165 C 0 0 0 0 0 0 -3.8227 -0.6319 -1.5185 C 0 0 0 0 0 0 -4.9806 0.2079 -2.6180 S 0 0 0 0 0 0 -6.3282 0.2041 -2.0345 O 0 0 0 0 0 0 -4.3673 1.4594 -3.0815 O 0 0 0 0 0 0 -5.0276 -0.8107 -3.9773 N 0 0 0 0 0 0 -0.2846 0.0119 -0.2669 C 0 0 0 0 0 0 -0.0971 1.2990 0.3011 C 0 0 0 0 0 0 -1.1695 2.1001 0.7673 C 0 0 0 0 0 0 -0.9178 3.3700 1.3222 C 0 0 0 0 0 0 0.4024 3.8471 1.4244 C 0 0 0 0 0 0 1.4778 3.0570 0.9718 C 0 0 0 0 0 0 1.2335 1.7789 0.4059 C 0 0 0 0 0 0 2.2717 0.9339 -0.0647 C 0 0 0 0 0 0 2.0139 -0.2891 -0.5823 N 0 0 0 0 0 0 0.7611 -0.7423 -0.6791 N 0 0 0 0 0 0 3.5576 1.3391 -0.0234 N 0 0 0 0 0 0 4.7397 0.8178 -0.4037 C 0 0 0 0 0 0 5.0675 -0.5325 -0.1593 C 0 0 0 0 0 0 6.3207 -1.0450 -0.5478 C 0 0 0 0 0 0 7.2735 -0.2124 -1.1823 C 0 0 0 0 0 0 6.9419 1.1414 -1.4157 C 0 0 0 0 0 0 5.6879 1.6529 -1.0278 C 0 0 0 0 0 0 8.6093 -0.7224 -1.6091 C 0 0 0 0 0 0 9.4622 -0.0206 -2.1559 O 0 0 0 0 0 0 8.7887 -2.0270 -1.3342 O 0 0 0 0 0 0 10.0117 -2.6475 -1.6885 C 0 0 0 0 0 0 -5.7203 -2.6672 -2.1130 H 0 0 0 0 0 0 -5.4769 -3.5432 -0.6093 H 0 0 0 0 0 0 -6.2714 -1.9720 -0.5828 H 0 0 0 0 0 0 -3.3827 -3.3905 0.4601 H 0 0 0 0 0 0 -1.1837 -2.3163 0.7952 H 0 0 0 0 0 0 -2.3309 0.8992 -1.8170 H 0 0 0 0 0 0 -4.1527 -0.7129 -4.4875 H 0 0 0 0 0 0 -5.8136 -0.5267 -4.5575 H 0 0 0 0 0 0 -2.1881 1.7463 0.7109 H 0 0 0 0 0 0 -1.7386 3.9789 1.6765 H 0 0 0 0 0 0 0.5882 4.8200 1.8588 H 0 0 0 0 0 0 2.4804 3.4363 1.0814 H 0 0 0 0 0 0 3.6059 2.3263 0.1508 H 0 0 0 0 0 0 4.3574 -1.1870 0.3257 H 0 0 0 0 0 0 6.5353 -2.0852 -0.3515 H 0 0 0 0 0 0 7.6527 1.7966 -1.8995 H 0 0 0 0 0 0 5.4630 2.6906 -1.2251 H 0 0 0 0 0 0 10.1770 -2.5932 -2.7654 H 0 0 0 0 0 0 10.8512 -2.1684 -1.1829 H 0 0 0 0 0 0 9.9933 -3.6979 -1.3988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01172710 > 19.3612 > 6.08907e-05 > 1 > ZINC01172710-314 $$$$ ZINC01188080 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.5841 6.8643 -0.6288 C 0 0 0 0 0 0 1.4317 6.2617 0.1876 C 0 0 0 0 0 0 0.0921 6.9174 -0.1779 C 0 0 0 0 0 0 1.3680 4.7996 0.0167 C 0 0 0 0 0 0 1.3215 3.5857 -0.1058 C 0 0 0 0 0 0 1.2754 2.1425 -0.2615 C 0 0 0 0 0 0 0.0491 1.4579 -0.1491 C 0 0 0 0 0 0 0.0063 0.0577 -0.3011 C 0 0 0 0 0 0 1.1875 -0.6732 -0.5557 C 0 0 0 0 0 0 2.4134 0.0222 -0.6834 C 0 0 0 0 0 0 2.4565 1.4230 -0.5320 C 0 0 0 0 0 0 1.1165 -2.1633 -0.7301 C 0 0 0 0 0 0 0.1178 -2.7052 -1.1962 O 0 0 0 0 0 0 2.1750 -2.8473 -0.2824 N 0 0 0 0 0 0 2.2760 -4.3000 -0.3277 C 0 0 0 0 0 0 3.6177 -4.7790 0.2447 C 0 0 0 0 0 0 3.7450 -6.2900 0.2081 C 0 0 0 0 0 0 3.3016 -7.0640 1.3031 C 0 0 0 0 0 0 3.4139 -8.4685 1.2679 C 0 0 0 0 0 0 3.9661 -9.0945 0.1338 C 0 0 0 0 0 0 4.4132 -8.3303 -0.9604 C 0 0 0 0 0 0 4.3002 -6.9260 -0.9241 C 0 0 0 0 0 0 4.1352 -10.8764 0.0835 S 0 0 0 0 0 0 3.9211 -11.4088 1.4354 O 0 0 0 0 0 0 3.4036 -11.4066 -1.0734 O 0 0 0 0 0 0 5.7885 -11.0897 -0.2466 N 0 0 0 0 0 0 1.6822 6.5729 1.5376 O 0 0 0 0 0 0 2.4519 6.6866 -1.6969 H 0 0 0 0 0 0 2.6477 7.9433 -0.4831 H 0 0 0 0 0 0 3.5471 6.4405 -0.3402 H 0 0 0 0 0 0 -0.7260 6.5315 0.4320 H 0 0 0 0 0 0 0.1279 7.9971 -0.0272 H 0 0 0 0 0 0 -0.1653 6.7428 -1.2235 H 0 0 0 0 0 0 -0.8635 2.0021 0.0488 H 0 0 0 0 0 0 -0.9395 -0.4610 -0.2228 H 0 0 0 0 0 0 3.3264 -0.5071 -0.9129 H 0 0 0 0 0 0 3.3979 1.9448 -0.6321 H 0 0 0 0 0 0 2.9223 -2.3199 0.1383 H 0 0 0 0 0 0 1.4487 -4.7359 0.2360 H 0 0 0 0 0 0 2.1649 -4.6372 -1.3602 H 0 0 0 0 0 0 4.4450 -4.3414 -0.3161 H 0 0 0 0 0 0 3.7307 -4.4402 1.2756 H 0 0 0 0 0 0 2.8713 -6.5870 2.1724 H 0 0 0 0 0 0 3.0769 -9.0689 2.1008 H 0 0 0 0 0 0 4.8345 -8.8322 -1.8197 H 0 0 0 0 0 0 4.6381 -6.3434 -1.7695 H 0 0 0 0 0 0 6.3139 -10.8992 0.6034 H 0 0 0 0 0 0 5.9263 -12.0531 -0.5438 H 0 0 0 0 0 0 1.6901 5.7655 2.0303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01188080 > -31.0161 > 5.69663e-05 > 1 > ZINC01188080-315 $$$$ ZINC01220239 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.5391 -7.6182 -0.0277 C 0 0 0 0 0 0 2.2765 -6.8836 -0.9771 C 0 0 0 0 0 0 2.2008 -5.4765 -0.9933 C 0 0 0 0 0 0 1.3874 -4.8020 -0.0599 C 0 0 0 0 0 0 0.6500 -5.5384 0.8895 C 0 0 0 0 0 0 0.7258 -6.9455 0.9056 C 0 0 0 0 0 0 1.3093 -3.3514 -0.0764 C 0 0 0 0 0 0 1.2332 -2.1327 -0.0853 C 0 0 0 0 0 0 1.1355 -0.6834 -0.0852 C 0 0 0 0 0 0 0.1632 -0.0400 -0.8758 C 0 0 0 0 0 0 0.0697 1.3661 -0.8741 C 0 0 0 0 0 0 0.9526 2.1430 -0.0923 C 0 0 0 0 0 0 1.9161 1.4895 0.7126 C 0 0 0 0 0 0 2.0091 0.0830 0.7114 C 0 0 0 0 0 0 0.8275 3.6394 -0.0945 C 0 0 0 0 0 0 -0.2569 4.1910 -0.2640 O 0 0 0 0 0 0 1.9762 4.3131 0.0290 N 0 0 0 0 0 0 2.0671 5.7669 0.0099 C 0 0 0 0 0 0 3.5182 6.2322 0.1959 C 0 0 0 0 0 0 3.6379 7.7441 0.1792 C 0 0 0 0 0 0 3.8556 8.4230 -1.0399 C 0 0 0 0 0 0 3.9616 9.8283 -1.0562 C 0 0 0 0 0 0 3.8447 10.5505 0.1463 C 0 0 0 0 0 0 3.6303 9.8816 1.3667 C 0 0 0 0 0 0 3.5246 8.4761 1.3818 C 0 0 0 0 0 0 4.0036 12.3338 0.1148 S 0 0 0 0 0 0 2.9746 12.9033 -0.7637 O 0 0 0 0 0 0 4.1892 12.8152 1.4899 O 0 0 0 0 0 0 5.4943 12.5666 -0.6671 N 0 0 0 0 0 0 1.5968 -8.6973 -0.0155 H 0 0 0 0 0 0 2.9001 -7.3983 -1.6936 H 0 0 0 0 0 0 2.7673 -4.9163 -1.7233 H 0 0 0 0 0 0 0.0246 -5.0258 1.6065 H 0 0 0 0 0 0 0.1594 -7.5076 1.6338 H 0 0 0 0 0 0 -0.5162 -0.6222 -1.4821 H 0 0 0 0 0 0 -0.6845 1.8532 -1.4769 H 0 0 0 0 0 0 2.5809 2.0563 1.3475 H 0 0 0 0 0 0 2.7475 -0.4085 1.3289 H 0 0 0 0 0 0 2.8221 3.7722 0.1036 H 0 0 0 0 0 0 1.6699 6.1397 -0.9364 H 0 0 0 0 0 0 1.4352 6.1781 0.7998 H 0 0 0 0 0 0 3.9166 5.8569 1.1397 H 0 0 0 0 0 0 4.1507 5.8193 -0.5915 H 0 0 0 0 0 0 3.9390 7.8726 -1.9664 H 0 0 0 0 0 0 4.1270 10.3626 -1.9808 H 0 0 0 0 0 0 3.5446 10.4500 2.2817 H 0 0 0 0 0 0 3.3535 7.9660 2.3192 H 0 0 0 0 0 0 6.2400 12.3462 -0.0112 H 0 0 0 0 0 0 5.5476 13.5410 -0.9553 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 3 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01220239 > -15.9438 > 5.68665e-05 > 1 > ZINC01220239-316 $$$$ ZINC01221342 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.0497 -3.1557 -12.1157 C 0 0 0 0 0 0 5.6122 -3.6449 -13.3118 C 0 0 0 0 0 0 6.6953 -4.5421 -13.2573 C 0 0 0 0 0 0 7.2174 -4.9617 -12.0187 C 0 0 0 0 0 0 6.6540 -4.4719 -10.8231 C 0 0 0 0 0 0 5.5689 -3.5689 -10.8690 C 0 0 0 0 0 0 4.9676 -3.0377 -9.5819 C 0 0 0 0 0 0 5.6544 -1.7463 -9.1153 C 0 0 0 0 0 0 5.0615 -1.2541 -7.8788 N 0 0 0 0 0 0 5.4795 -0.1545 -7.2425 C 0 0 0 0 0 0 6.3874 0.5581 -7.6623 O 0 0 0 0 0 0 4.7091 0.2100 -6.0058 C 0 0 0 0 0 0 4.5320 1.5698 -5.6681 C 0 0 0 0 0 0 3.8254 1.9327 -4.5042 C 0 0 0 0 0 0 3.2979 0.9359 -3.6599 C 0 0 0 0 0 0 3.4845 -0.4237 -3.9800 C 0 0 0 0 0 0 4.1909 -0.7863 -5.1447 C 0 0 0 0 0 0 2.5708 1.3077 -2.4593 C 0 0 0 0 0 0 1.9723 1.6171 -1.4410 C 0 0 0 0 0 0 1.2336 1.9857 -0.2162 C 0 0 0 0 0 0 1.3561 0.9059 0.8831 C 0 0 0 0 0 0 2.7767 0.8242 1.4774 C 0 0 0 0 0 0 3.2321 2.1906 2.0176 C 0 0 0 0 0 0 3.1226 3.2851 0.9423 C 0 0 0 0 0 0 1.6991 3.3457 0.3523 C 0 0 0 0 0 0 -0.1347 2.1114 -0.5246 O 0 0 0 0 0 0 7.3866 -5.1729 -14.7839 S 0 0 0 0 0 0 7.8701 -4.0547 -15.6030 O 0 0 0 0 0 0 8.2459 -6.3225 -14.4728 O 0 0 0 0 0 0 6.0266 -5.8077 -15.5809 N 0 0 0 0 0 0 4.2226 -2.4614 -12.1621 H 0 0 0 0 0 0 5.2272 -3.3375 -14.2736 H 0 0 0 0 0 0 8.0479 -5.6525 -11.9934 H 0 0 0 0 0 0 7.0613 -4.7908 -9.8740 H 0 0 0 0 0 0 5.0465 -3.8065 -8.8118 H 0 0 0 0 0 0 3.9015 -2.8638 -9.7358 H 0 0 0 0 0 0 5.5721 -0.9763 -9.8850 H 0 0 0 0 0 0 6.7206 -1.9219 -8.9591 H 0 0 0 0 0 0 4.2703 -1.7406 -7.4905 H 0 0 0 0 0 0 4.9425 2.3395 -6.3074 H 0 0 0 0 0 0 3.6959 2.9779 -4.2616 H 0 0 0 0 0 0 3.0934 -1.1923 -3.3283 H 0 0 0 0 0 0 4.3422 -1.8339 -5.3593 H 0 0 0 0 0 0 0.6563 1.1317 1.6895 H 0 0 0 0 0 0 1.0586 -0.0701 0.4966 H 0 0 0 0 0 0 3.4801 0.4741 0.7210 H 0 0 0 0 0 0 2.7986 0.0847 2.2783 H 0 0 0 0 0 0 4.2583 2.1256 2.3815 H 0 0 0 0 0 0 2.6186 2.4639 2.8775 H 0 0 0 0 0 0 3.8490 3.0980 0.1505 H 0 0 0 0 0 0 3.3843 4.2525 1.3720 H 0 0 0 0 0 0 1.6483 4.1202 -0.4146 H 0 0 0 0 0 0 1.0121 3.6616 1.1392 H 0 0 0 0 0 0 -0.2355 1.9891 -1.4567 H 0 0 0 0 0 0 6.2762 -5.9554 -16.5562 H 0 0 0 0 0 0 5.7761 -6.6887 -15.1385 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 3 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01221342 > -20.5498 > 7.64022e-05 > 1 > ZINC01221342-317 $$$$ ZINC01223750 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2936 7.8345 3.1370 C 0 0 0 0 0 0 2.4149 7.0788 2.7464 C 0 0 0 0 0 0 3.4670 7.6914 2.0388 C 0 0 0 0 0 0 3.4077 9.0669 1.7285 C 0 0 0 0 0 0 2.2893 9.8257 2.1402 C 0 0 0 0 0 0 1.2322 9.2083 2.8358 C 0 0 0 0 0 0 4.5417 9.7184 0.9507 C 0 0 0 0 0 0 4.0461 10.5356 -0.1498 N 0 0 0 0 0 0 4.0798 11.8777 -0.3099 C 0 0 0 0 0 0 3.4594 12.2829 -1.4241 N 0 0 0 0 0 0 3.0087 11.1427 -2.0444 N 0 0 0 0 0 0 3.3848 10.1389 -1.2537 C 0 0 0 0 0 0 3.0124 8.4537 -1.5817 S 0 0 0 0 0 0 1.2131 8.6626 -1.7871 C 0 0 0 0 0 0 0.3963 7.4249 -1.4244 C 0 0 0 0 0 0 -0.6637 7.2140 -2.0088 O 0 0 0 0 0 0 0.9034 6.6398 -0.4585 N 0 0 0 0 0 0 0.3886 5.4308 0.0815 C 0 0 0 0 0 0 -0.9852 5.0903 0.0616 C 0 0 0 0 0 0 -1.4262 3.8867 0.6456 C 0 0 0 0 0 0 -0.5060 3.0177 1.2622 C 0 0 0 0 0 0 0.8606 3.3557 1.2951 C 0 0 0 0 0 0 1.3026 4.5557 0.7066 C 0 0 0 0 0 0 1.7641 2.5306 1.8978 O 0 0 0 0 0 0 4.6647 12.8289 0.6315 C 0 0 0 0 0 0 6.0383 12.7425 0.9484 C 0 0 0 0 0 0 6.6123 13.6286 1.8805 C 0 0 0 0 0 0 5.8143 14.6090 2.4997 C 0 0 0 0 0 0 4.4475 14.7107 2.1778 C 0 0 0 0 0 0 3.8709 13.8335 1.2390 C 0 0 0 0 0 0 2.5462 13.9796 0.9364 O 0 0 0 0 0 0 0.4833 7.3608 3.6727 H 0 0 0 0 0 0 2.4631 6.0259 2.9876 H 0 0 0 0 0 0 4.3191 7.0976 1.7391 H 0 0 0 0 0 0 2.2306 10.8836 1.9241 H 0 0 0 0 0 0 0.3751 9.7903 3.1435 H 0 0 0 0 0 0 5.2118 8.9618 0.5406 H 0 0 0 0 0 0 5.1280 10.3229 1.6406 H 0 0 0 0 0 0 1.0034 8.9563 -2.8162 H 0 0 0 0 0 0 0.8640 9.4757 -1.1495 H 0 0 0 0 0 0 1.8138 6.9245 -0.1269 H 0 0 0 0 0 0 -1.7181 5.7428 -0.3902 H 0 0 0 0 0 0 -2.4760 3.6341 0.6221 H 0 0 0 0 0 0 -0.8615 2.1004 1.7079 H 0 0 0 0 0 0 2.3546 4.7977 0.7378 H 0 0 0 0 0 0 1.3856 1.7296 2.2264 H 0 0 0 0 0 0 6.6556 11.9933 0.4745 H 0 0 0 0 0 0 7.6638 13.5577 2.1211 H 0 0 0 0 0 0 6.2501 15.2903 3.2163 H 0 0 0 0 0 0 3.8391 15.4713 2.6459 H 0 0 0 0 0 0 2.3252 13.6314 0.0798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 M END > ZINC01223750 > 8.19349 > 0.000164837 > 1 > ZINC01223750-318 $$$$ ZINC01225898 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.2150 4.6558 -1.4944 C 0 0 0 0 0 0 7.5727 4.8519 -1.8026 C 0 0 0 0 0 0 8.2731 3.8756 -2.5345 C 0 0 0 0 0 0 7.6197 2.7081 -2.9753 C 0 0 0 0 0 0 6.2470 2.5042 -2.6751 C 0 0 0 0 0 0 5.5606 3.4837 -1.9172 C 0 0 0 0 0 0 5.5574 1.2711 -3.1203 C 0 0 0 0 0 0 4.4084 1.1984 -3.7028 N 0 0 0 0 0 0 3.7289 2.3395 -3.9888 N 0 0 0 0 0 0 2.5300 2.4254 -4.5782 C 0 0 0 0 0 0 1.9224 1.4740 -5.0733 O 0 0 0 0 0 0 1.9899 3.8331 -4.6180 C 0 0 0 0 0 0 0.9140 4.1643 -5.4637 C 0 0 0 0 0 0 0.4435 5.4849 -5.4837 C 0 0 0 0 0 0 1.0517 6.4317 -4.6434 C 0 0 0 0 0 0 2.1163 6.0230 -3.8086 C 0 0 0 0 0 0 2.5713 4.7515 -3.8090 N 0 0 0 0 0 0 2.7842 7.0038 -2.8771 C 0 0 0 0 0 0 3.9822 6.9249 -2.5983 O 0 0 0 0 0 0 1.9448 7.8937 -2.3284 N 0 0 0 0 0 0 2.3008 8.8798 -1.4637 N 0 0 0 0 0 0 1.3911 9.6266 -0.9329 C 0 0 0 0 0 0 -0.0741 9.4376 -1.0392 C 0 0 0 0 0 0 -0.6502 8.1611 -0.8330 C 0 0 0 0 0 0 -2.0426 7.9760 -0.9253 C 0 0 0 0 0 0 -2.8775 9.0707 -1.2123 C 0 0 0 0 0 0 -2.3206 10.3498 -1.3975 C 0 0 0 0 0 0 -0.9261 10.5401 -1.3066 C 0 0 0 0 0 0 -0.4201 11.7970 -1.4902 O 0 0 0 0 0 0 8.3456 1.8083 -3.7073 O 0 0 0 0 0 0 5.6715 5.4086 -0.9397 H 0 0 0 0 0 0 8.0751 5.7528 -1.4811 H 0 0 0 0 0 0 9.3160 4.0296 -2.7714 H 0 0 0 0 0 0 4.5220 3.3473 -1.6514 H 0 0 0 0 0 0 6.0899 0.3342 -2.9537 H 0 0 0 0 0 0 4.1079 3.2198 -3.6571 H 0 0 0 0 0 0 0.4693 3.4065 -6.0945 H 0 0 0 0 0 0 -0.3707 5.7674 -6.1354 H 0 0 0 0 0 0 0.7133 7.4573 -4.6629 H 0 0 0 0 0 0 0.9693 7.8441 -2.5784 H 0 0 0 0 0 0 1.7253 10.4895 -0.3555 H 0 0 0 0 0 0 -0.0240 7.3158 -0.5837 H 0 0 0 0 0 0 -2.4704 6.9959 -0.7656 H 0 0 0 0 0 0 -3.9472 8.9315 -1.2800 H 0 0 0 0 0 0 -2.9773 11.1814 -1.6076 H 0 0 0 0 0 0 -1.0740 12.4598 -1.6523 H 0 0 0 0 0 0 7.8207 1.1555 -4.1450 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01225898 > 43.9602 > 9.98071e-05 > 1 > ZINC01225898-319 $$$$ ZINC01225901 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2201 0.9343 0.9293 C 0 0 0 0 0 0 -0.0331 1.0652 0.3059 C 0 0 0 0 0 0 -0.3781 2.2749 -0.3232 C 0 0 0 0 0 0 0.5212 3.3590 -0.3349 C 0 0 0 0 0 0 1.7941 3.2366 0.2930 C 0 0 0 0 0 0 2.1248 2.0135 0.9211 C 0 0 0 0 0 0 2.8098 4.3111 0.3347 C 0 0 0 0 0 0 2.6269 5.4741 -0.1819 N 0 0 0 0 0 0 3.6395 6.3700 -0.0813 N 0 0 0 0 0 0 3.5972 7.6360 -0.5185 C 0 0 0 0 0 0 2.6090 8.1485 -1.0463 O 0 0 0 0 0 0 4.8630 8.4140 -0.2573 C 0 0 0 0 0 0 4.8354 9.8217 -0.2671 C 0 0 0 0 0 0 6.0126 10.5340 0.0016 C 0 0 0 0 0 0 7.1851 9.8113 0.2626 C 0 0 0 0 0 0 7.1485 8.4040 0.2379 C 0 0 0 0 0 0 6.0035 7.7162 -0.0134 N 0 0 0 0 0 0 8.4093 7.6151 0.4906 C 0 0 0 0 0 0 9.4008 8.1154 1.0238 O 0 0 0 0 0 0 8.3584 6.3538 0.0412 N 0 0 0 0 0 0 9.3650 5.4501 0.1327 N 0 0 0 0 0 0 9.1742 4.2935 -0.3952 C 0 0 0 0 0 0 10.1826 3.2118 -0.3643 C 0 0 0 0 0 0 9.8437 1.9972 -1.0043 C 0 0 0 0 0 0 10.7411 0.9121 -1.0233 C 0 0 0 0 0 0 11.9953 1.0285 -0.3988 C 0 0 0 0 0 0 12.3485 2.2296 0.2420 C 0 0 0 0 0 0 11.4565 3.3196 0.2645 C 0 0 0 0 0 0 11.8694 4.4535 0.9053 O 0 0 0 0 0 0 0.1160 4.5019 -0.9645 O 0 0 0 0 0 0 1.4867 0.0061 1.4145 H 0 0 0 0 0 0 -0.7319 0.2410 0.3091 H 0 0 0 0 0 0 -1.3419 2.3754 -0.8016 H 0 0 0 0 0 0 3.0815 1.8902 1.4076 H 0 0 0 0 0 0 3.7534 4.0861 0.8348 H 0 0 0 0 0 0 4.5037 6.0825 0.3560 H 0 0 0 0 0 0 3.9112 10.3450 -0.4723 H 0 0 0 0 0 0 6.0161 11.6144 0.0074 H 0 0 0 0 0 0 8.1127 10.3265 0.4734 H 0 0 0 0 0 0 7.4923 6.0764 -0.3988 H 0 0 0 0 0 0 8.2290 4.0797 -0.8972 H 0 0 0 0 0 0 8.8861 1.8852 -1.4918 H 0 0 0 0 0 0 10.4682 -0.0095 -1.5175 H 0 0 0 0 0 0 12.6885 0.1997 -0.4103 H 0 0 0 0 0 0 13.3129 2.3190 0.7212 H 0 0 0 0 0 0 11.2178 5.1459 0.8565 H 0 0 0 0 0 0 0.7722 5.1895 -0.9088 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01225901 > 30.692 > 4.04568e-05 > 1 > ZINC01225901-320 $$$$ ZINC01226927 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.4905 13.8153 -2.2537 C 0 0 0 0 0 0 3.3907 12.8278 -2.6185 C 0 0 0 0 0 0 3.1294 12.6283 -3.8014 O 0 0 0 0 0 0 2.7837 12.2165 -1.5869 N 0 0 0 0 0 0 1.7347 11.2590 -1.6177 C 0 0 0 0 0 0 0.7961 11.1701 -2.6762 C 0 0 0 0 0 0 -0.2262 10.2013 -2.6399 C 0 0 0 0 0 0 -0.3176 9.3259 -1.5432 C 0 0 0 0 0 0 0.5972 9.4147 -0.4768 C 0 0 0 0 0 0 1.6167 10.3864 -0.5127 C 0 0 0 0 0 0 -1.5647 8.0392 -1.5391 S 0 0 0 0 0 0 -2.7564 8.4855 -2.2724 O 0 0 0 0 0 0 -1.6661 7.4349 -0.2020 O 0 0 0 0 0 0 -0.8666 6.8131 -2.5007 N 0 0 0 0 0 0 0.4368 6.5162 -2.4881 C 0 0 0 0 0 0 0.9743 5.6813 -1.4776 C 0 0 0 0 0 0 2.2875 5.3708 -1.4540 N 0 0 0 0 0 0 3.0750 5.9146 -2.4135 C 0 0 0 0 0 0 4.4571 5.6375 -2.4236 C 0 0 0 0 0 0 5.3035 6.2001 -3.3983 C 0 0 0 0 0 0 4.7684 7.0540 -4.3793 C 0 0 0 0 0 0 3.3894 7.3376 -4.3832 C 0 0 0 0 0 0 2.5296 6.7791 -3.4165 C 0 0 0 0 0 0 1.2071 7.0691 -3.4464 N 0 0 0 0 0 0 0.1833 5.2181 -0.4898 N 0 0 0 0 0 0 0.3675 4.4385 0.5932 C 0 0 0 0 0 0 -0.2843 4.7809 1.7959 C 0 0 0 0 0 0 -0.1250 3.9786 2.9425 C 0 0 0 0 0 0 0.6829 2.8265 2.8924 C 0 0 0 0 0 0 1.3300 2.4732 1.6939 C 0 0 0 0 0 0 1.1690 3.2753 0.5451 C 0 0 0 0 0 0 2.1079 1.3525 1.6561 O 0 0 0 0 0 0 4.1019 14.6026 -1.6079 H 0 0 0 0 0 0 5.3078 13.3073 -1.7420 H 0 0 0 0 0 0 4.8925 14.2830 -3.1531 H 0 0 0 0 0 0 3.1663 12.4209 -0.6780 H 0 0 0 0 0 0 0.8447 11.8335 -3.5275 H 0 0 0 0 0 0 -0.9310 10.1119 -3.4541 H 0 0 0 0 0 0 0.5198 8.7306 0.3559 H 0 0 0 0 0 0 2.3168 10.4409 0.3084 H 0 0 0 0 0 0 -1.3947 5.9734 -2.3290 H 0 0 0 0 0 0 4.8653 4.9866 -1.6652 H 0 0 0 0 0 0 6.3626 5.9789 -3.3910 H 0 0 0 0 0 0 5.4131 7.4936 -5.1291 H 0 0 0 0 0 0 2.9767 7.9962 -5.1334 H 0 0 0 0 0 0 -0.6328 5.8164 -0.3816 H 0 0 0 0 0 0 -0.9090 5.6615 1.8521 H 0 0 0 0 0 0 -0.6240 4.2465 3.8619 H 0 0 0 0 0 0 0.8047 2.2115 3.7725 H 0 0 0 0 0 0 1.6600 3.0036 -0.3771 H 0 0 0 0 0 0 2.5067 1.2020 0.8131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01226927 > -21.1612 > 0.000119252 > 1 > ZINC01226927-321 $$$$ ZINC01230061 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1772 1.2249 0.9681 C 0 0 0 0 0 0 -0.9138 1.3997 0.0988 C 0 0 0 0 0 0 -0.9888 2.5505 -0.7062 C 0 0 0 0 0 0 0.0202 3.5319 -0.6504 C 0 0 0 0 0 0 1.1306 3.3640 0.2265 C 0 0 0 0 0 0 1.1901 2.2013 1.0292 C 0 0 0 0 0 0 2.2414 4.3316 0.3590 C 0 0 0 0 0 0 2.3065 5.4238 -0.3158 N 0 0 0 0 0 0 3.3746 6.2304 -0.1085 N 0 0 0 0 0 0 3.5434 7.4178 -0.7091 C 0 0 0 0 0 0 2.7149 7.9255 -1.4631 O 0 0 0 0 0 0 4.8029 8.1454 -0.3375 C 0 0 0 0 0 0 6.0279 7.4550 -0.1858 C 0 0 0 0 0 0 7.2042 8.1563 0.1482 C 0 0 0 0 0 0 7.1745 9.5595 0.3231 C 0 0 0 0 0 0 5.9503 10.2455 0.1757 C 0 0 0 0 0 0 4.7766 9.5459 -0.1670 C 0 0 0 0 0 0 8.4135 10.3212 0.6949 C 0 0 0 0 0 0 8.3647 11.2777 1.4666 O 0 0 0 0 0 0 9.5346 9.9197 0.0773 N 0 0 0 0 0 0 10.7516 10.4776 0.2824 N 0 0 0 0 0 0 11.7389 10.0310 -0.4092 C 0 0 0 0 0 0 13.1173 10.5518 -0.2810 C 0 0 0 0 0 0 14.1067 9.9643 -1.1030 C 0 0 0 0 0 0 15.4461 10.3958 -1.0475 C 0 0 0 0 0 0 15.8149 11.4257 -0.1644 C 0 0 0 0 0 0 14.8433 12.0211 0.6599 C 0 0 0 0 0 0 13.5015 11.5954 0.6097 C 0 0 0 0 0 0 12.6148 12.2220 1.4393 O 0 0 0 0 0 0 -0.1224 4.6226 -1.4610 O 0 0 0 0 0 0 0.2366 0.3417 1.5883 H 0 0 0 0 0 0 -1.6944 0.6543 0.0475 H 0 0 0 0 0 0 -1.8278 2.6851 -1.3737 H 0 0 0 0 0 0 2.0187 2.0459 1.7048 H 0 0 0 0 0 0 3.0331 4.0883 1.0696 H 0 0 0 0 0 0 4.0647 5.9155 0.5548 H 0 0 0 0 0 0 6.0771 6.3859 -0.3346 H 0 0 0 0 0 0 8.1252 7.6066 0.2791 H 0 0 0 0 0 0 5.9136 11.3171 0.3193 H 0 0 0 0 0 0 3.8476 10.0857 -0.2928 H 0 0 0 0 0 0 9.4804 9.1738 -0.5979 H 0 0 0 0 0 0 11.5732 9.2299 -1.1315 H 0 0 0 0 0 0 13.8465 9.1716 -1.7894 H 0 0 0 0 0 0 16.1908 9.9372 -1.6824 H 0 0 0 0 0 0 16.8409 11.7615 -0.1173 H 0 0 0 0 0 0 15.1268 12.8133 1.3380 H 0 0 0 0 0 0 11.7295 11.8869 1.3332 H 0 0 0 0 0 0 0.5918 5.2434 -1.3521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01230061 > 44.2546 > 9.37832e-05 > 1 > ZINC01230061-322 $$$$ ZINC01233378 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -1.5147 3.9793 7.1349 C 0 0 0 0 0 0 -2.1784 5.0061 7.8326 C 0 0 0 0 0 0 -2.6715 6.1215 7.1309 C 0 0 0 0 0 0 -2.4947 6.1968 5.7380 C 0 0 0 0 0 0 -1.8264 5.1723 5.0006 C 0 0 0 0 0 0 -1.3422 4.0634 5.7378 C 0 0 0 0 0 0 -1.8337 5.5844 3.6189 C 0 0 0 0 0 0 -2.4727 6.7933 3.5343 C 0 0 0 0 0 0 -2.8681 7.1560 4.8132 N 0 0 0 0 0 0 -3.3618 8.0101 5.0263 H 0 0 0 0 0 0 -1.2682 4.8675 2.4707 C 0 0 0 0 0 0 -0.6817 3.7331 2.6009 N 0 0 0 0 0 0 -0.1936 3.1497 1.4814 N 0 0 0 0 0 0 0.4386 1.9676 1.4700 C 0 0 0 0 0 0 0.6416 1.2973 2.4828 O 0 0 0 0 0 0 0.8712 1.5229 0.1172 C 0 0 1 0 0 0 0.5938 2.1682 -0.7154 H 0 0 0 0 0 0 2.1891 0.7908 -0.0147 C 0 0 0 0 0 0 0.8894 0.0230 -0.1217 C 0 0 2 0 0 0 0.6454 -0.6294 0.7159 H 0 0 0 0 0 0 0.4434 -0.4336 -1.4661 C 0 0 0 0 0 0 0.6087 0.2417 -2.4825 O 0 0 0 0 0 0 -0.1565 -1.6325 -1.4658 N 0 0 0 0 0 0 -0.6497 -2.2292 -2.5761 N 0 0 0 0 0 0 -1.2025 -3.3792 -2.4350 C 0 0 0 0 0 0 -1.7698 -4.1116 -3.5724 C 0 0 0 0 0 0 -2.3739 -5.3374 -3.4760 C 0 0 0 0 0 0 -2.7835 -5.7111 -4.7473 N 0 0 0 0 0 0 -3.2577 -6.5784 -4.9512 H 0 0 0 0 0 0 -2.4541 -4.7423 -5.6788 C 0 0 0 0 0 0 -1.8001 -3.6998 -4.9539 C 0 0 0 0 0 0 -1.3604 -2.5782 -5.6998 C 0 0 0 0 0 0 -1.5617 -2.4992 -7.0934 C 0 0 0 0 0 0 -2.2103 -3.5439 -7.7787 C 0 0 0 0 0 0 -2.6593 -4.6722 -7.0680 C 0 0 0 0 0 0 -1.1337 3.1208 7.6707 H 0 0 0 0 0 0 -2.3071 4.9359 8.9038 H 0 0 0 0 0 0 -3.1803 6.9106 7.6625 H 0 0 0 0 0 0 -0.8297 3.2674 5.2157 H 0 0 0 0 0 0 -2.6763 7.4189 2.6760 H 0 0 0 0 0 0 -1.3616 5.3317 1.4877 H 0 0 0 0 0 0 -0.3291 3.6536 0.6189 H 0 0 0 0 0 0 2.7640 0.9714 -0.9213 H 0 0 0 0 0 0 2.7858 0.6261 0.8808 H 0 0 0 0 0 0 -0.2618 -2.1397 -0.6010 H 0 0 0 0 0 0 -1.2644 -3.8456 -1.4506 H 0 0 0 0 0 0 -2.5440 -5.9681 -2.6142 H 0 0 0 0 0 0 -0.8601 -1.7684 -5.1874 H 0 0 0 0 0 0 -1.2145 -1.6308 -7.6362 H 0 0 0 0 0 0 -2.3613 -3.4775 -8.8472 H 0 0 0 0 0 0 -3.1565 -5.4750 -7.5901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC01233378 > 16_S_14_19_18_17 > 19_S_21_16_18_20 > 6.05533 > 9.5666e-05 > 1 > 16_S_14_19_18_17 > 19_S_21_16_18_20 > 16_S_14_19_18_17 > 19_S_21_16_18_20 > ZINC01233378-323 $$$$ ZINC01242961 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.3589 -5.5235 3.3953 C 0 0 0 0 0 0 0.1427 -5.0063 3.8805 C 0 0 0 0 0 0 -0.9833 -4.9392 3.0380 C 0 0 0 0 0 0 -0.9033 -5.4050 1.7051 C 0 0 0 0 0 0 0.3181 -5.9377 1.2281 C 0 0 0 0 0 0 1.4461 -5.9889 2.0695 C 0 0 0 0 0 0 -2.0523 -5.3524 0.8518 N 0 0 0 0 0 0 -3.0479 -6.2561 1.0828 C 0 0 0 0 0 0 -3.0567 -7.0478 2.0309 O 0 0 0 0 0 0 -4.1875 -6.2632 0.1062 C 0 0 0 0 0 0 -5.2665 -7.1650 0.2373 C 0 0 0 0 0 0 -6.3142 -7.1516 -0.7039 C 0 0 0 0 0 0 -6.2833 -6.2385 -1.7753 C 0 0 0 0 0 0 -5.2074 -5.3389 -1.9054 C 0 0 0 0 0 0 -4.1564 -5.3477 -0.9657 C 0 0 0 0 0 0 -3.1052 -4.4395 -1.1082 N 0 0 0 0 0 0 -2.1343 -4.4422 -0.2439 C 0 0 0 0 0 0 -0.7468 -3.2485 -0.3010 S 0 0 0 0 0 0 -1.0594 -2.4112 -1.8865 C 0 0 0 0 0 0 0.0926 -1.5096 -2.3179 C 0 0 0 0 0 0 0.4748 -1.5242 -3.4857 O 0 0 0 0 0 0 0.6373 -0.7344 -1.3681 N 0 0 0 0 0 0 1.7242 0.0566 -1.5511 N 0 0 0 0 0 0 2.2583 0.6617 -0.5452 C 0 0 0 0 0 0 1.8761 0.5056 0.8718 C 0 0 0 0 0 0 1.7325 1.6658 1.6651 C 0 0 0 0 0 0 1.3690 1.5626 3.0222 C 0 0 0 0 0 0 1.1580 0.2936 3.5866 C 0 0 0 0 0 0 1.3131 -0.8690 2.8160 C 0 0 0 0 0 0 1.6800 -0.7689 1.4598 C 0 0 0 0 0 0 1.0969 -2.0733 3.4252 O 0 0 0 0 0 0 0.8024 0.1420 4.8875 O 0 0 0 0 0 0 2.2206 -5.5773 4.0460 H 0 0 0 0 0 0 0.0718 -4.6603 4.9022 H 0 0 0 0 0 0 -1.9131 -4.5464 3.4256 H 0 0 0 0 0 0 0.3941 -6.3130 0.2171 H 0 0 0 0 0 0 2.3753 -6.4005 1.7018 H 0 0 0 0 0 0 -5.2897 -7.8688 1.0580 H 0 0 0 0 0 0 -7.1393 -7.8422 -0.6040 H 0 0 0 0 0 0 -7.0857 -6.2272 -2.4986 H 0 0 0 0 0 0 -5.1926 -4.6404 -2.7299 H 0 0 0 0 0 0 -1.9749 -1.8233 -1.8204 H 0 0 0 0 0 0 -1.2150 -3.1620 -2.6624 H 0 0 0 0 0 0 0.2659 -0.7613 -0.4303 H 0 0 0 0 0 0 3.0624 1.3675 -0.7577 H 0 0 0 0 0 0 1.8909 2.6450 1.2351 H 0 0 0 0 0 0 1.2517 2.4496 3.6278 H 0 0 0 0 0 0 1.8252 -1.6640 0.8720 H 0 0 0 0 0 0 1.1718 -2.8352 2.8653 H 0 0 0 0 0 0 0.7381 -0.7960 5.0292 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC01242961 > 23.0647 > 0.000138226 > 1 > ZINC01242961-324 $$$$ ZINC01242962 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.9376 -5.1155 -3.5731 C 0 0 0 0 0 0 -0.5148 -3.8306 -3.9652 C 0 0 0 0 0 0 -0.2803 -2.8379 -2.9944 C 0 0 0 0 0 0 -0.4710 -3.1292 -1.6242 C 0 0 0 0 0 0 -0.8902 -4.4218 -1.2341 C 0 0 0 0 0 0 -1.1234 -5.4110 -2.2087 C 0 0 0 0 0 0 -0.2511 -2.1192 -0.6392 N 0 0 0 0 0 0 1.0016 -2.0165 -0.1128 C 0 0 0 0 0 0 1.9485 -2.7407 -0.4364 O 0 0 0 0 0 0 1.2063 -0.9473 0.9202 C 0 0 0 0 0 0 2.4612 -0.7462 1.5359 C 0 0 0 0 0 0 2.6177 0.2669 2.5017 C 0 0 0 0 0 0 1.5212 1.0781 2.8518 C 0 0 0 0 0 0 0.2698 0.8773 2.2375 C 0 0 0 0 0 0 0.1073 -0.1352 1.2701 C 0 0 0 0 0 0 -1.1432 -0.3161 0.6741 N 0 0 0 0 0 0 -1.2984 -1.2484 -0.2185 C 0 0 0 0 0 0 -2.8911 -1.5741 -1.0634 S 0 0 0 0 0 0 -3.9652 -0.3141 -0.3018 C 0 0 0 0 0 0 -5.4113 -0.3096 -0.7988 C 0 0 0 0 0 0 -6.2000 0.5108 -0.3338 O 0 0 0 0 0 0 -5.7566 -1.2128 -1.7311 N 0 0 0 0 0 0 -6.9974 -1.3243 -2.2613 N 0 0 0 0 0 0 -7.1800 -2.2379 -3.1465 C 0 0 0 0 0 0 -8.4850 -2.4510 -3.7905 C 0 0 0 0 0 0 -9.6128 -1.6572 -3.4669 C 0 0 0 0 0 0 -10.8537 -1.8810 -4.0982 C 0 0 0 0 0 0 -10.9715 -2.9031 -5.0587 C 0 0 0 0 0 0 -9.8561 -3.6913 -5.3815 C 0 0 0 0 0 0 -8.6160 -3.4735 -4.7558 C 0 0 0 0 0 0 -10.0240 -4.6639 -6.3147 O 0 0 0 0 0 0 -12.1521 -3.1578 -5.6969 O 0 0 0 0 0 0 -1.1113 -5.8777 -4.3191 H 0 0 0 0 0 0 -0.3640 -3.6082 -5.0117 H 0 0 0 0 0 0 0.0497 -1.8567 -3.3048 H 0 0 0 0 0 0 -1.0298 -4.6601 -0.1893 H 0 0 0 0 0 0 -1.4390 -6.4000 -1.9090 H 0 0 0 0 0 0 3.3036 -1.3688 1.2675 H 0 0 0 0 0 0 3.5780 0.4208 2.9728 H 0 0 0 0 0 0 1.6393 1.8558 3.5924 H 0 0 0 0 0 0 -0.5665 1.5045 2.5121 H 0 0 0 0 0 0 -3.9770 -0.4616 0.7785 H 0 0 0 0 0 0 -3.5400 0.6734 -0.4830 H 0 0 0 0 0 0 -5.0604 -1.8599 -2.0721 H 0 0 0 0 0 0 -6.3548 -2.8872 -3.4448 H 0 0 0 0 0 0 -9.5319 -0.8695 -2.7302 H 0 0 0 0 0 0 -11.7002 -1.2638 -3.8361 H 0 0 0 0 0 0 -7.7740 -4.0950 -5.0233 H 0 0 0 0 0 0 -10.9357 -4.6071 -6.5795 H 0 0 0 0 0 0 -12.8531 -2.5849 -5.4243 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC01242962 > 19.7306 > 8.76299e-05 > 1 > ZINC01242962-325 $$$$ ZINC01256528 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.5639 -0.1757 -1.2491 C 0 0 0 0 0 0 0.8131 -0.8801 -0.2918 C 0 0 0 0 0 0 0.0468 -0.1741 0.6527 C 0 0 0 0 0 0 0.0262 1.2344 0.6486 C 0 0 0 0 0 0 0.7869 1.9593 -0.3119 C 0 0 0 0 0 0 1.5481 1.2324 -1.2565 C 0 0 0 0 0 0 0.8303 3.4430 -0.3849 C 0 0 0 0 0 0 0.2888 4.2358 0.4483 N 0 0 0 0 0 0 0.3564 5.6179 0.2525 N 0 0 0 0 0 0 0.2782 6.4603 1.3685 C 0 0 0 0 0 0 0.3573 7.7905 1.0217 C 0 0 0 0 0 0 0.4627 7.7605 -0.4010 C 0 0 0 0 0 0 0.4630 6.4270 -0.8835 C 0 0 0 0 0 0 0.5476 6.0654 -2.1974 N 0 0 0 0 0 0 0.6409 7.1167 -3.0476 C 0 0 0 0 0 0 0.7296 6.8701 -4.4337 C 0 0 0 0 0 0 0.8313 7.9252 -5.3586 C 0 0 0 0 0 0 0.8459 9.2535 -4.9014 C 0 0 0 0 0 0 0.7580 9.5174 -3.5225 C 0 0 0 0 0 0 0.6548 8.4723 -2.5812 C 0 0 0 0 0 0 0.5721 8.7826 -1.2625 N 0 0 0 0 0 0 0.3337 9.0145 1.8591 C 0 0 0 0 0 0 -0.2367 10.0457 1.5065 O 0 0 0 0 0 0 0.9931 8.9302 3.0220 N 0 0 0 0 0 0 1.2895 10.0299 3.9325 C 0 0 0 0 0 0 2.3615 10.9488 3.4298 C 0 0 0 0 0 0 2.3127 11.8126 2.3640 C 0 0 0 0 0 0 3.5260 12.5344 2.1675 C 0 0 0 0 0 0 4.4880 12.2139 3.0885 C 0 0 0 0 0 0 3.9194 11.0141 4.2157 S 0 0 0 0 0 0 0.1497 5.9500 2.6649 N 0 0 0 0 0 0 -0.7488 1.8565 1.5864 O 0 0 0 0 0 0 2.1524 -0.7154 -1.9777 H 0 0 0 0 0 0 0.8211 -1.9605 -0.2812 H 0 0 0 0 0 0 -0.5336 -0.7159 1.3857 H 0 0 0 0 0 0 2.1333 1.7546 -2.0002 H 0 0 0 0 0 0 1.3962 3.8409 -1.2311 H 0 0 0 0 0 0 0.7177 5.8512 -4.7911 H 0 0 0 0 0 0 0.8969 7.7139 -6.4163 H 0 0 0 0 0 0 0.9226 10.0708 -5.6040 H 0 0 0 0 0 0 0.7672 10.5398 -3.1737 H 0 0 0 0 0 0 1.4243 8.0375 3.2111 H 0 0 0 0 0 0 0.3768 10.6006 4.1133 H 0 0 0 0 0 0 1.5793 9.6100 4.8958 H 0 0 0 0 0 0 1.4541 11.9486 1.7210 H 0 0 0 0 0 0 3.6446 13.2512 1.3675 H 0 0 0 0 0 0 5.4917 12.6045 3.1745 H 0 0 0 0 0 0 0.0723 4.9481 2.7815 H 0 0 0 0 0 0 -0.1804 6.4790 3.4599 H 0 0 0 0 0 0 -0.7348 2.7999 1.4709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC01256528 > 60.9365 > 0.000141708 > 1 > ZINC01256528-326 $$$$ ZINC01263600 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.6803 11.8132 5.8449 C 0 0 0 0 0 0 2.2919 12.2188 4.4128 C 0 0 0 0 0 0 3.3128 13.2178 3.8470 C 0 0 0 0 0 0 2.1408 11.0047 3.4738 C 0 0 0 0 0 0 0.9570 10.0841 3.8235 C 0 0 0 0 0 0 0.8424 8.9852 2.8723 N 0 0 0 0 0 0 0.1777 9.0297 1.7097 C 0 0 0 0 0 0 -0.4106 10.0443 1.3399 O 0 0 0 0 0 0 0.2337 7.7927 0.8925 C 0 0 0 0 0 0 0.3324 7.7399 -0.5301 C 0 0 0 0 0 0 0.3647 6.3984 -0.9890 C 0 0 0 0 0 0 0.4519 6.0156 -2.2968 N 0 0 0 0 0 0 0.5130 7.0535 -3.1661 C 0 0 0 0 0 0 0.6001 6.7845 -4.5481 C 0 0 0 0 0 0 0.6690 7.8252 -5.4923 C 0 0 0 0 0 0 0.6515 9.1614 -5.0588 C 0 0 0 0 0 0 0.5648 9.4476 -3.6842 C 0 0 0 0 0 0 0.4944 8.4171 -2.7240 C 0 0 0 0 0 0 0.4115 8.7486 -1.4104 N 0 0 0 0 0 0 0.2837 5.6071 0.1617 N 0 0 0 0 0 0 0.1910 6.4673 1.2631 C 0 0 0 0 0 0 0.0829 5.9772 2.5691 N 0 0 0 0 0 0 0.2544 4.2275 0.3830 N 0 0 0 0 0 0 0.8069 3.4331 -0.4415 C 0 0 0 0 0 0 0.8024 1.9504 -0.3404 C 0 0 0 0 0 0 1.5707 1.2253 -1.2805 C 0 0 0 0 0 0 1.6228 -0.1815 -1.2471 C 0 0 0 0 0 0 0.9017 -0.8865 -0.2677 C 0 0 0 0 0 0 0.1288 -0.1825 0.6729 C 0 0 0 0 0 0 0.0719 1.2246 0.6428 C 0 0 0 0 0 0 -0.7076 1.8445 1.5783 O 0 0 0 0 0 0 3.6173 11.2554 5.8607 H 0 0 0 0 0 0 2.8093 12.6914 6.4785 H 0 0 0 0 0 0 1.9149 11.1952 6.3135 H 0 0 0 0 0 0 1.3297 12.7323 4.4571 H 0 0 0 0 0 0 3.0222 13.5586 2.8525 H 0 0 0 0 0 0 3.3947 14.1016 4.4807 H 0 0 0 0 0 0 4.3052 12.7725 3.7678 H 0 0 0 0 0 0 3.0682 10.4304 3.4609 H 0 0 0 0 0 0 1.9988 11.3685 2.4543 H 0 0 0 0 0 0 0.0268 10.6555 3.8507 H 0 0 0 0 0 0 1.0860 9.6536 4.8159 H 0 0 0 0 0 0 1.2982 8.1098 3.0872 H 0 0 0 0 0 0 0.6127 5.7594 -4.8873 H 0 0 0 0 0 0 0.7339 7.5968 -6.5464 H 0 0 0 0 0 0 0.7027 9.9678 -5.7762 H 0 0 0 0 0 0 0.5492 10.4760 -3.3537 H 0 0 0 0 0 0 0.0277 4.9764 2.7053 H 0 0 0 0 0 0 -0.2559 6.5147 3.3548 H 0 0 0 0 0 0 1.3531 3.8290 -1.3014 H 0 0 0 0 0 0 2.1334 1.7480 -2.0411 H 0 0 0 0 0 0 2.2162 -0.7198 -1.9727 H 0 0 0 0 0 0 0.9375 -1.9660 -0.2370 H 0 0 0 0 0 0 -0.4288 -0.7249 1.4230 H 0 0 0 0 0 0 -0.7199 2.7855 1.4443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 M END > ZINC01263600 > 70.175 > 7.24242e-05 > 1 > ZINC01263600-327 $$$$ ZINC01270341 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.6503 0.1013 -0.7659 C 0 0 0 0 0 0 -1.0913 1.3945 -1.4202 C 0 0 0 0 0 0 -2.1086 1.3852 -2.3951 C 0 0 0 0 0 0 -2.5155 2.5903 -2.9967 C 0 0 0 0 0 0 -1.9041 3.8043 -2.6301 C 0 0 0 0 0 0 -0.8750 3.8263 -1.6644 C 0 0 0 0 0 0 -0.4779 2.6109 -1.0553 C 0 0 0 0 0 0 -0.3186 5.0942 -1.3439 N 0 0 0 0 0 0 0.8077 5.4144 -0.6833 C 0 0 0 0 0 0 1.5826 4.5887 -0.2029 O 0 0 0 0 0 0 1.0363 6.8742 -0.5560 C 0 0 0 0 0 0 1.6243 7.5371 0.5642 C 0 0 0 0 0 0 1.6684 8.9386 0.3570 C 0 0 0 0 0 0 2.1506 9.8573 1.2411 N 0 0 0 0 0 0 2.6208 9.3085 2.3873 C 0 0 0 0 0 0 3.1586 10.1543 3.3798 C 0 0 0 0 0 0 3.6566 9.6370 4.5895 C 0 0 0 0 0 0 3.6211 8.2520 4.8221 C 0 0 0 0 0 0 3.0877 7.3937 3.8435 C 0 0 0 0 0 0 2.5845 7.8943 2.6248 C 0 0 0 0 0 0 2.0787 7.0211 1.7157 N 0 0 0 0 0 0 1.0920 9.1501 -0.8909 N 0 0 0 0 0 0 0.7562 7.9006 -1.4300 C 0 0 0 0 0 0 0.1909 7.7713 -2.7032 N 0 0 0 0 0 0 0.8646 10.3237 -1.6034 N 0 0 0 0 0 0 -0.2886 10.8675 -1.6259 C 0 0 0 0 0 0 -1.5283 10.4655 -0.9065 C 0 0 0 0 0 0 -1.4998 10.1804 0.4789 C 0 0 0 0 0 0 -2.6674 9.7968 1.1645 C 0 0 0 0 0 0 -3.8878 9.7064 0.4725 C 0 0 0 0 0 0 -3.9387 10.0082 -0.9007 C 0 0 0 0 0 0 -2.7693 10.3914 -1.5904 C 0 0 0 0 0 0 -2.8618 10.6792 -2.9245 O 0 0 0 0 0 0 0.2337 -0.2912 -1.2689 H 0 0 0 0 0 0 -0.4030 0.2649 0.2836 H 0 0 0 0 0 0 -1.4366 -0.6525 -0.8125 H 0 0 0 0 0 0 -2.5811 0.4569 -2.6829 H 0 0 0 0 0 0 -3.2981 2.5830 -3.7411 H 0 0 0 0 0 0 -2.2311 4.7190 -3.1027 H 0 0 0 0 0 0 0.2928 2.5889 -0.2995 H 0 0 0 0 0 0 -0.7978 5.9042 -1.7126 H 0 0 0 0 0 0 3.1891 11.2195 3.2045 H 0 0 0 0 0 0 4.0659 10.3034 5.3351 H 0 0 0 0 0 0 4.0026 7.8452 5.7475 H 0 0 0 0 0 0 3.0632 6.3290 4.0243 H 0 0 0 0 0 0 0.3810 6.9603 -3.2765 H 0 0 0 0 0 0 0.1794 8.6316 -3.2392 H 0 0 0 0 0 0 -0.4188 11.7391 -2.2726 H 0 0 0 0 0 0 -0.5760 10.2674 1.0314 H 0 0 0 0 0 0 -2.6247 9.5774 2.2222 H 0 0 0 0 0 0 -4.7858 9.4127 0.9969 H 0 0 0 0 0 0 -4.8858 9.9417 -1.4155 H 0 0 0 0 0 0 -3.7330 10.5771 -3.2765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC01270341 > 83.7878 > 9.65462e-05 > 1 > ZINC01270341-328 $$$$ ZINC01270342 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 3.0202 11.1919 6.3503 C 0 0 0 0 0 0 2.1190 11.4402 5.1581 C 0 0 0 0 0 0 1.5388 12.7090 4.9631 C 0 0 0 0 0 0 0.7038 12.9362 3.8536 C 0 0 0 0 0 0 0.4405 11.8987 2.9389 C 0 0 0 0 0 0 1.0085 10.6160 3.1318 C 0 0 0 0 0 0 1.8530 10.4010 4.2429 C 0 0 0 0 0 0 0.8053 9.5156 2.2550 N 0 0 0 0 0 0 -0.0962 9.3324 1.2743 C 0 0 0 0 0 0 -0.9375 10.1681 0.9479 O 0 0 0 0 0 0 0.0159 8.0240 0.5842 C 0 0 0 0 0 0 -0.1828 7.7951 -0.8101 C 0 0 0 0 0 0 0.0140 6.4285 -1.1343 C 0 0 0 0 0 0 -0.1058 5.8909 -2.3835 N 0 0 0 0 0 0 -0.4361 6.7953 -3.3373 C 0 0 0 0 0 0 -0.5943 6.3584 -4.6693 C 0 0 0 0 0 0 -0.9334 7.2567 -5.6976 C 0 0 0 0 0 0 -1.1197 8.6171 -5.4008 C 0 0 0 0 0 0 -0.9662 9.0698 -4.0779 C 0 0 0 0 0 0 -0.6272 8.1835 -3.0346 C 0 0 0 0 0 0 -0.4920 8.6726 -1.7757 N 0 0 0 0 0 0 0.3388 5.8003 0.0728 N 0 0 0 0 0 0 0.3139 6.7744 1.0784 C 0 0 0 0 0 0 0.5890 6.4595 2.4139 N 0 0 0 0 0 0 0.6314 4.4800 0.4247 N 0 0 0 0 0 0 1.1447 3.6880 -0.4273 C 0 0 0 0 0 0 1.4571 2.2546 -0.1895 C 0 0 0 0 0 0 2.1439 1.5543 -1.2084 C 0 0 0 0 0 0 2.4817 0.1956 -1.0564 C 0 0 0 0 0 0 2.1340 -0.4854 0.1233 C 0 0 0 0 0 0 1.4471 0.1936 1.1455 C 0 0 0 0 0 0 1.1053 1.5521 0.9977 C 0 0 0 0 0 0 0.4273 2.1471 2.0240 O 0 0 0 0 0 0 2.4381 10.8075 7.1882 H 0 0 0 0 0 0 3.7961 10.4653 6.1076 H 0 0 0 0 0 0 3.5110 12.1127 6.6672 H 0 0 0 0 0 0 1.7322 13.5129 5.6589 H 0 0 0 0 0 0 0.2629 13.9103 3.6995 H 0 0 0 0 0 0 -0.1962 12.1172 2.0950 H 0 0 0 0 0 0 2.3012 9.4309 4.4022 H 0 0 0 0 0 0 1.3880 8.7055 2.4093 H 0 0 0 0 0 0 -0.4535 5.3137 -4.9033 H 0 0 0 0 0 0 -1.0508 6.9007 -6.7110 H 0 0 0 0 0 0 -1.3814 9.3147 -6.1835 H 0 0 0 0 0 0 -1.1122 10.1162 -3.8522 H 0 0 0 0 0 0 0.7503 5.4847 2.6334 H 0 0 0 0 0 0 0.2371 6.9923 3.1982 H 0 0 0 0 0 0 1.4077 4.0516 -1.4238 H 0 0 0 0 0 0 2.4216 2.0593 -2.1227 H 0 0 0 0 0 0 3.0079 -0.3240 -1.8447 H 0 0 0 0 0 0 2.3904 -1.5279 0.2457 H 0 0 0 0 0 0 1.1761 -0.3314 2.0503 H 0 0 0 0 0 0 0.1978 3.0437 1.8082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC01270342 > 77.0527 > 5.82721e-05 > 1 > ZINC01270342-329 $$$$ ZINC01270821 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.4889 11.0206 -4.8782 C 0 0 0 0 0 0 -0.4308 9.6913 -5.3291 C 0 0 0 0 0 0 -0.4755 8.6366 -4.3991 C 0 0 0 0 0 0 -0.5780 8.8848 -3.0142 C 0 0 0 0 0 0 -0.6378 10.2411 -2.5544 C 0 0 0 0 0 0 -0.5915 11.2858 -3.5006 C 0 0 0 0 0 0 -0.7374 10.5525 -1.2372 N 0 0 0 0 0 0 -0.7892 9.5299 -0.3707 C 0 0 0 0 0 0 -0.8956 9.5630 1.0517 C 0 0 0 0 0 0 -0.9025 8.2329 1.4052 C 0 0 0 0 0 0 -0.7775 7.3874 0.2961 N 0 0 0 0 0 0 -0.7170 8.1950 -0.8459 C 0 0 0 0 0 0 -0.6149 7.8344 -2.1592 N 0 0 0 0 0 0 -0.7625 6.0053 0.5144 N 0 0 0 0 0 0 -0.2803 5.2157 -0.3547 C 0 0 0 0 0 0 -0.2539 3.7436 -0.2253 C 0 0 0 0 0 0 -0.7989 3.0901 0.9045 C 0 0 0 0 0 0 -0.7620 1.6852 1.0050 C 0 0 0 0 0 0 -0.1802 0.9193 -0.0227 C 0 0 0 0 0 0 0.3642 1.5618 -1.1515 C 0 0 0 0 0 0 0.3264 2.9652 -1.2505 C 0 0 0 0 0 0 0.9309 0.8346 -2.1554 O 0 0 0 0 0 0 -1.0081 7.7210 2.7022 N 0 0 0 0 0 0 -0.9844 10.7872 1.8846 C 0 0 0 0 0 0 -1.5908 11.7937 1.5206 O 0 0 0 0 0 0 -0.3422 10.7312 3.0585 N 0 0 0 0 0 0 -0.1040 11.8415 3.9730 C 0 0 0 0 0 0 0.9370 12.8042 3.4873 C 0 0 0 0 0 0 0.8731 13.6602 2.4160 C 0 0 0 0 0 0 2.0578 14.4331 2.2407 C 0 0 0 0 0 0 3.0133 14.1591 3.1831 C 0 0 0 0 0 0 2.4739 12.9410 4.3049 S 0 0 0 0 0 0 -0.4562 11.8374 -5.5848 H 0 0 0 0 0 0 -0.3528 9.4785 -6.3856 H 0 0 0 0 0 0 -0.4310 7.6167 -4.7510 H 0 0 0 0 0 0 -0.6377 12.3088 -3.1565 H 0 0 0 0 0 0 0.1690 5.6023 -1.2722 H 0 0 0 0 0 0 -1.2501 3.6661 1.7003 H 0 0 0 0 0 0 -1.1816 1.1957 1.8720 H 0 0 0 0 0 0 -0.1583 -0.1570 0.0662 H 0 0 0 0 0 0 0.7480 3.4422 -2.1240 H 0 0 0 0 0 0 0.9106 -0.0990 -2.0122 H 0 0 0 0 0 0 -1.0928 6.7131 2.7566 H 0 0 0 0 0 0 -1.4513 8.2135 3.4644 H 0 0 0 0 0 0 0.1149 9.8528 3.2570 H 0 0 0 0 0 0 -1.0419 12.3742 4.1401 H 0 0 0 0 0 0 0.1880 11.4326 4.9404 H 0 0 0 0 0 0 0.0233 13.7557 1.7545 H 0 0 0 0 0 0 2.1619 15.1504 1.4391 H 0 0 0 0 0 0 3.9973 14.5930 3.2873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC01270821 > 49.2872 > 7.08338e-05 > 1 > ZINC01270821-330 $$$$ ZINC01272857 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.6891 2.6104 -0.3566 C 0 0 0 0 0 0 0.7674 2.0109 0.7162 C 0 0 0 0 0 0 -0.0874 0.8358 0.2062 C 0 0 1 0 0 0 0.5911 0.0498 -0.1347 H 0 0 0 0 0 0 -0.9713 0.2550 1.3202 C 0 0 0 0 0 0 -0.9120 1.2675 -0.9171 N 0 0 0 0 0 0 -1.2941 0.5086 -1.9539 C 0 0 0 0 0 0 -0.9913 -0.6810 -2.0346 O 0 0 0 0 0 0 -2.0721 1.2120 -3.0032 C 0 0 0 0 0 0 -1.9882 0.9707 -4.4070 C 0 0 0 0 0 0 -2.8699 1.8200 -5.1242 C 0 0 0 0 0 0 -3.0233 1.8258 -6.4811 N 0 0 0 0 0 0 -2.2362 0.9303 -7.1250 C 0 0 0 0 0 0 -2.3087 0.8420 -8.5310 C 0 0 0 0 0 0 -1.5113 -0.0687 -9.2480 C 0 0 0 0 0 0 -0.6229 -0.9102 -8.5579 C 0 0 0 0 0 0 -0.5381 -0.8352 -7.1557 C 0 0 0 0 0 0 -1.3300 0.0715 -6.4210 C 0 0 0 0 0 0 -1.2092 0.1029 -5.0696 N 0 0 0 0 0 0 -3.5094 2.6008 -4.1541 N 0 0 0 0 0 0 -3.0249 2.2004 -2.9030 C 0 0 0 0 0 0 -3.4902 2.7847 -1.7209 N 0 0 0 0 0 0 -4.4811 3.6068 -4.1991 N 0 0 0 0 0 0 -4.6730 4.2761 -5.2603 C 0 0 0 0 0 0 -5.6999 5.3286 -5.4104 C 0 0 0 0 0 0 -6.5862 5.6545 -4.3547 C 0 0 0 0 0 0 -7.5606 6.6612 -4.5155 C 0 0 0 0 0 0 -7.6532 7.3502 -5.7393 C 0 0 0 0 0 0 -6.7776 7.0310 -6.7883 C 0 0 0 0 0 0 -5.8050 6.0278 -6.6331 C 0 0 0 0 0 0 -6.9081 7.7250 -7.9481 O 0 0 0 0 0 0 -8.5799 8.3328 -5.9437 O 0 0 0 0 0 0 2.3163 3.3958 0.0656 H 0 0 0 0 0 0 2.3484 1.8499 -0.7764 H 0 0 0 0 0 0 1.1230 3.0495 -1.1783 H 0 0 0 0 0 0 0.1241 2.7951 1.1178 H 0 0 0 0 0 0 1.3807 1.6686 1.5511 H 0 0 0 0 0 0 -1.5444 -0.6002 0.9591 H 0 0 0 0 0 0 -0.3666 -0.0923 2.1585 H 0 0 0 0 0 0 -1.6767 0.9936 1.7015 H 0 0 0 0 0 0 -1.2033 2.2338 -0.9553 H 0 0 0 0 0 0 -2.9903 1.4861 -9.0665 H 0 0 0 0 0 0 -1.5834 -0.1203 -10.3248 H 0 0 0 0 0 0 -0.0070 -1.6137 -9.0995 H 0 0 0 0 0 0 0.1445 -1.4847 -6.6273 H 0 0 0 0 0 0 -3.4471 2.3341 -0.8178 H 0 0 0 0 0 0 -4.2662 3.4260 -1.8288 H 0 0 0 0 0 0 -4.0551 4.1092 -6.1457 H 0 0 0 0 0 0 -6.5221 5.1284 -3.4126 H 0 0 0 0 0 0 -8.2261 6.8920 -3.6971 H 0 0 0 0 0 0 -5.1441 5.8010 -7.4574 H 0 0 0 0 0 0 -7.6242 8.3334 -7.8022 H 0 0 0 0 0 0 -9.1352 8.4843 -5.1939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01272857 > 3_R_6_2_5_4 > 38.8744 > 8.8838e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01272857-331 $$$$ ZINC01272859 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.8004 3.6962 -2.6066 C 0 0 0 0 0 0 -8.2271 4.6452 -3.6698 C 0 0 0 0 0 0 -7.4402 5.8292 -3.0777 C 0 0 2 0 0 0 -8.1218 6.4026 -2.4446 H 0 0 0 0 0 0 -6.9101 6.7616 -4.1775 C 0 0 0 0 0 0 -6.3369 5.3376 -2.2596 N 0 0 0 0 0 0 -5.8352 5.9345 -1.1693 C 0 0 0 0 0 0 -6.2642 7.0138 -0.7641 O 0 0 0 0 0 0 -4.7581 5.1870 -0.4748 C 0 0 0 0 0 0 -4.5575 5.1313 0.9367 C 0 0 0 0 0 0 -3.4354 4.3259 1.2611 C 0 0 0 0 0 0 -2.9839 4.0824 2.5267 N 0 0 0 0 0 0 -3.7171 4.6833 3.4948 C 0 0 0 0 0 0 -3.3450 4.5069 4.8440 C 0 0 0 0 0 0 -4.0737 5.1066 5.8873 C 0 0 0 0 0 0 -5.1953 5.8980 5.5884 C 0 0 0 0 0 0 -5.5802 6.0843 4.2482 C 0 0 0 0 0 0 -4.8611 5.4911 3.1899 C 0 0 0 0 0 0 -5.2752 5.7033 1.9149 N 0 0 0 0 0 0 -2.9324 3.8734 0.0356 N 0 0 0 0 0 0 -3.7315 4.4192 -0.9763 C 0 0 0 0 0 0 -3.4697 4.1673 -2.3266 N 0 0 0 0 0 0 -1.8529 3.0637 -0.3348 N 0 0 0 0 0 0 -1.3439 2.2443 0.4902 C 0 0 0 0 0 0 -0.1815 1.3788 0.1991 C 0 0 0 0 0 0 0.4816 1.4252 -1.0516 C 0 0 0 0 0 0 1.5898 0.5927 -1.3120 C 0 0 0 0 0 0 2.0417 -0.2948 -0.3175 C 0 0 0 0 0 0 1.3882 -0.3445 0.9232 C 0 0 0 0 0 0 0.2836 0.4838 1.1879 C 0 0 0 0 0 0 1.8632 -1.2177 1.8483 O 0 0 0 0 0 0 3.1103 -1.1210 -0.5217 O 0 0 0 0 0 0 -8.0133 3.2111 -2.0291 H 0 0 0 0 0 0 -9.4426 4.2330 -1.9074 H 0 0 0 0 0 0 -9.3984 2.9109 -3.0693 H 0 0 0 0 0 0 -9.0502 5.0312 -4.2729 H 0 0 0 0 0 0 -7.5933 4.0791 -4.3539 H 0 0 0 0 0 0 -6.3870 7.6166 -3.7468 H 0 0 0 0 0 0 -6.2176 6.2465 -4.8435 H 0 0 0 0 0 0 -7.7264 7.1545 -4.7842 H 0 0 0 0 0 0 -5.9214 4.4485 -2.4982 H 0 0 0 0 0 0 -2.4834 3.9000 5.0795 H 0 0 0 0 0 0 -3.7707 4.9589 6.9139 H 0 0 0 0 0 0 -5.7610 6.3636 6.3826 H 0 0 0 0 0 0 -6.4419 6.6949 4.0208 H 0 0 0 0 0 0 -2.6126 3.6631 -2.5167 H 0 0 0 0 0 0 -3.7713 4.7709 -3.0784 H 0 0 0 0 0 0 -1.7650 2.1246 1.4910 H 0 0 0 0 0 0 0.1413 2.1055 -1.8196 H 0 0 0 0 0 0 2.0802 0.6459 -2.2726 H 0 0 0 0 0 0 -0.2005 0.4264 2.1523 H 0 0 0 0 0 0 2.6014 -1.6512 1.4346 H 0 0 0 0 0 0 3.4992 -1.0238 -1.3778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01272859 > 3_S_6_2_5_4 > 38.8744 > 0.000116781 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01272859-332 $$$$ ZINC01274002 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.8362 9.6478 -2.7936 C 0 0 0 0 0 0 -1.3147 8.4996 -1.9289 C 0 0 0 0 0 0 -2.5915 8.5462 -1.3354 C 0 0 0 0 0 0 -3.0333 7.4766 -0.5349 C 0 0 0 0 0 0 -2.2023 6.3606 -0.3195 C 0 0 0 0 0 0 -0.9122 6.3090 -0.9010 C 0 0 0 0 0 0 -0.4820 7.3827 -1.7107 C 0 0 0 0 0 0 -0.0134 5.2189 -0.7454 N 0 0 0 0 0 0 -0.0219 4.1942 0.1247 C 0 0 0 0 0 0 -0.8905 4.0246 0.9791 O 0 0 0 0 0 0 1.1122 3.2517 -0.0397 C 0 0 0 0 0 0 1.0636 1.8389 0.1530 C 0 0 0 0 0 0 2.3276 1.2461 -0.1013 C 0 0 0 0 0 0 2.6034 -0.0873 0.0022 N 0 0 0 0 0 0 1.5393 -0.8397 0.3730 C 0 0 0 0 0 0 1.7030 -2.2335 0.5157 C 0 0 0 0 0 0 0.6300 -3.0602 0.8957 C 0 0 0 0 0 0 -0.6327 -2.4945 1.1396 C 0 0 0 0 0 0 -0.8134 -1.1063 1.0020 C 0 0 0 0 0 0 0.2511 -0.2627 0.6223 C 0 0 0 0 0 0 0.0227 1.0699 0.5045 N 0 0 0 0 0 0 3.1721 2.3041 -0.4593 N 0 0 0 0 0 0 2.4217 3.4838 -0.3922 C 0 0 0 0 0 0 2.9916 4.7279 -0.6807 N 0 0 0 0 0 0 4.5214 2.3984 -0.8172 N 0 0 0 0 0 0 5.1515 1.3852 -1.2510 C 0 0 0 0 0 0 6.5828 1.3842 -1.6196 C 0 0 0 0 0 0 7.3806 2.5454 -1.4936 C 0 0 0 0 0 0 8.7430 2.5194 -1.8515 C 0 0 0 0 0 0 9.3221 1.3325 -2.3387 C 0 0 0 0 0 0 8.5352 0.1716 -2.4668 C 0 0 0 0 0 0 7.1744 0.1992 -2.1087 C 0 0 0 0 0 0 9.0806 -0.9858 -2.9367 O 0 0 0 0 0 0 -0.2866 10.3699 -2.1893 H 0 0 0 0 0 0 -0.1786 9.2906 -3.5866 H 0 0 0 0 0 0 -1.6770 10.1609 -3.2614 H 0 0 0 0 0 0 -3.2380 9.3978 -1.4924 H 0 0 0 0 0 0 -4.0145 7.5081 -0.0843 H 0 0 0 0 0 0 -2.5823 5.5556 0.2910 H 0 0 0 0 0 0 0.4963 7.3561 -2.1685 H 0 0 0 0 0 0 0.8070 5.2227 -1.3360 H 0 0 0 0 0 0 2.6715 -2.6735 0.3299 H 0 0 0 0 0 0 0.7776 -4.1254 0.9999 H 0 0 0 0 0 0 -1.4629 -3.1209 1.4327 H 0 0 0 0 0 0 -1.7849 -0.6736 1.1917 H 0 0 0 0 0 0 2.7036 5.5641 -0.1907 H 0 0 0 0 0 0 3.9946 4.6729 -0.8171 H 0 0 0 0 0 0 4.6429 0.4288 -1.3911 H 0 0 0 0 0 0 6.9492 3.4633 -1.1194 H 0 0 0 0 0 0 9.3440 3.4116 -1.7510 H 0 0 0 0 0 0 10.3678 1.3255 -2.6095 H 0 0 0 0 0 0 6.5853 -0.7011 -2.2125 H 0 0 0 0 0 0 9.9990 -0.9198 -3.1486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC01274002 > 65.2335 > 9.98026e-05 > 1 > ZINC01274002-333 $$$$ ZINC01275092 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.0574 -11.3372 4.4083 C 0 0 0 0 0 0 0.9775 -9.9490 3.8081 C 0 0 0 0 0 0 0.7098 -9.7838 2.4348 C 0 0 0 0 0 0 0.6381 -8.4920 1.8791 C 0 0 0 0 0 0 0.8261 -7.3505 2.6871 C 0 0 0 0 0 0 1.1079 -7.5223 4.0638 C 0 0 0 0 0 0 1.1797 -8.8145 4.6189 C 0 0 0 0 0 0 0.7540 -6.0854 2.0444 N 0 0 0 0 0 0 0.5835 -4.8535 2.5554 C 0 0 0 0 0 0 0.4731 -4.6339 3.7628 O 0 0 0 0 0 0 0.5542 -3.7368 1.5660 C 0 0 0 0 0 0 0.4721 -3.8671 0.1440 C 0 0 0 0 0 0 0.4541 -2.5973 -0.4885 C 0 0 0 0 0 0 0.3960 -2.3957 -1.8376 N 0 0 0 0 0 0 0.3479 -3.5379 -2.5634 C 0 0 0 0 0 0 0.2834 -3.4523 -3.9698 C 0 0 0 0 0 0 0.2304 -4.6077 -4.7702 C 0 0 0 0 0 0 0.2415 -5.8754 -4.1651 C 0 0 0 0 0 0 0.3062 -5.9791 -2.7637 C 0 0 0 0 0 0 0.3602 -4.8312 -1.9454 C 0 0 0 0 0 0 0.4234 -4.9879 -0.5971 N 0 0 0 0 0 0 0.5171 -1.6614 0.5497 N 0 0 0 0 0 0 0.5795 -2.3730 1.7544 C 0 0 0 0 0 0 0.6534 -1.7229 2.9851 N 0 0 0 0 0 0 0.5422 -0.2637 0.5983 N 0 0 0 0 0 0 0.0976 0.4304 -0.3662 C 0 0 0 0 0 0 0.1171 1.9074 -0.4124 C 0 0 0 0 0 0 0.6630 2.6729 0.6442 C 0 0 0 0 0 0 0.6705 4.0802 0.5782 C 0 0 0 0 0 0 0.1326 4.7367 -0.5448 C 0 0 0 0 0 0 -0.4123 3.9822 -1.6018 C 0 0 0 0 0 0 -0.4190 2.5764 -1.5343 C 0 0 0 0 0 0 -0.9366 4.6028 -2.6964 O 0 0 0 0 0 0 0.4202 -12.0350 3.8643 H 0 0 0 0 0 0 2.0829 -11.7051 4.3697 H 0 0 0 0 0 0 0.7338 -11.3295 5.4496 H 0 0 0 0 0 0 0.5590 -10.6459 1.8016 H 0 0 0 0 0 0 0.4313 -8.3859 0.8241 H 0 0 0 0 0 0 1.2809 -6.6788 4.7149 H 0 0 0 0 0 0 1.3941 -8.9270 5.6718 H 0 0 0 0 0 0 0.7582 -6.0937 1.0313 H 0 0 0 0 0 0 0.2748 -2.4800 -4.4402 H 0 0 0 0 0 0 0.1813 -4.5188 -5.8461 H 0 0 0 0 0 0 0.2010 -6.7679 -4.7730 H 0 0 0 0 0 0 0.3146 -6.9573 -2.3063 H 0 0 0 0 0 0 0.6568 -0.7154 3.0551 H 0 0 0 0 0 0 0.6563 -2.2263 3.8650 H 0 0 0 0 0 0 -0.3507 -0.0497 -1.2390 H 0 0 0 0 0 0 1.0804 2.1808 1.5119 H 0 0 0 0 0 0 1.0902 4.6552 1.3909 H 0 0 0 0 0 0 0.1445 5.8161 -0.5832 H 0 0 0 0 0 0 -0.8405 2.0126 -2.3544 H 0 0 0 0 0 0 -0.8927 5.5458 -2.6595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC01275092 > 60.1094 > 9.26478e-05 > 1 > ZINC01275092-334 $$$$ ZINC01276170 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -9.2175 6.4922 -5.1126 C 0 0 0 0 0 0 -8.3699 5.3923 -5.3408 C 0 0 0 0 0 0 -7.3805 5.0566 -4.3964 C 0 0 0 0 0 0 -7.2231 5.8188 -3.2183 C 0 0 0 0 0 0 -8.0870 6.9182 -2.9912 C 0 0 0 0 0 0 -9.0759 7.2524 -3.9368 C 0 0 0 0 0 0 -6.2086 5.4049 -2.3128 N 0 0 0 0 0 0 -5.6607 6.0412 -1.2628 C 0 0 0 0 0 0 -5.9922 7.1659 -0.8913 O 0 0 0 0 0 0 -4.6142 5.2590 -0.5598 C 0 0 0 0 0 0 -4.3678 5.2611 0.8454 C 0 0 0 0 0 0 -3.2990 4.3883 1.1766 C 0 0 0 0 0 0 -2.8219 4.1761 2.4381 N 0 0 0 0 0 0 -3.4722 4.8807 3.3955 C 0 0 0 0 0 0 -3.0663 4.7454 4.7397 C 0 0 0 0 0 0 -3.7098 5.4522 5.7719 C 0 0 0 0 0 0 -4.7785 6.3115 5.4668 C 0 0 0 0 0 0 -5.1961 6.4582 4.1316 C 0 0 0 0 0 0 -4.5623 5.7579 3.0842 C 0 0 0 0 0 0 -5.0046 5.9360 1.8135 N 0 0 0 0 0 0 -2.8776 3.8346 -0.0384 N 0 0 0 0 0 0 -3.6676 4.3901 -1.0517 C 0 0 0 0 0 0 -3.4795 4.0469 -2.3943 N 0 0 0 0 0 0 -1.8789 2.9244 -0.4013 N 0 0 0 0 0 0 -1.3978 2.1154 0.4506 C 0 0 0 0 0 0 -0.3179 1.1468 0.1667 C 0 0 0 0 0 0 0.2901 1.0681 -1.1101 C 0 0 0 0 0 0 1.3197 0.1381 -1.3628 C 0 0 0 0 0 0 1.7480 -0.7219 -0.3343 C 0 0 0 0 0 0 1.1490 -0.6476 0.9325 C 0 0 0 0 0 0 0.1227 0.2781 1.1895 C 0 0 0 0 0 0 1.5981 -1.4991 1.8902 O 0 0 0 0 0 0 2.7412 -1.6392 -0.5297 O 0 0 0 0 0 0 -9.9776 6.7509 -5.8358 H 0 0 0 0 0 0 -8.4794 4.8047 -6.2406 H 0 0 0 0 0 0 -6.7408 4.2075 -4.5887 H 0 0 0 0 0 0 -8.0181 7.5183 -2.0963 H 0 0 0 0 0 0 -9.7282 8.0941 -3.7547 H 0 0 0 0 0 0 -5.7710 4.5134 -2.5009 H 0 0 0 0 0 0 -2.2451 4.0865 4.9800 H 0 0 0 0 0 0 -3.3822 5.3341 6.7948 H 0 0 0 0 0 0 -5.2786 6.8592 6.2526 H 0 0 0 0 0 0 -6.0170 7.1210 3.8995 H 0 0 0 0 0 0 -2.6597 3.4685 -2.5381 H 0 0 0 0 0 0 -3.6249 4.7200 -3.1346 H 0 0 0 0 0 0 -1.7826 2.0855 1.4726 H 0 0 0 0 0 0 -0.0322 1.7261 -1.9047 H 0 0 0 0 0 0 1.7692 0.0963 -2.3438 H 0 0 0 0 0 0 -0.3205 0.3149 2.1744 H 0 0 0 0 0 0 2.2823 -2.0126 1.4752 H 0 0 0 0 0 0 3.0972 -1.6240 -1.4052 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC01276170 > 50.1648 > 0.000106767 > 1 > ZINC01276170-335 $$$$ ZINC01278054 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.0922 5.8641 5.6705 C 0 0 0 0 0 0 -3.9659 5.0701 5.9436 C 0 0 0 0 0 0 -3.2552 4.4792 4.8830 C 0 0 0 0 0 0 -3.6502 4.6669 3.5418 C 0 0 0 0 0 0 -4.7991 5.4774 3.2633 C 0 0 0 0 0 0 -5.4998 6.0618 4.3387 C 0 0 0 0 0 0 -5.2347 5.7003 1.9974 N 0 0 0 0 0 0 -4.5341 5.1363 1.0024 C 0 0 0 0 0 0 -4.7584 5.2044 -0.4050 C 0 0 0 0 0 0 -3.7410 4.4404 -0.9304 C 0 0 0 0 0 0 -2.9250 3.8858 0.0630 N 0 0 0 0 0 0 -3.4067 4.3283 1.3008 C 0 0 0 0 0 0 -2.9337 4.0741 2.5564 N 0 0 0 0 0 0 -1.8523 3.0790 -0.3326 N 0 0 0 0 0 0 -1.3297 2.2524 0.4767 C 0 0 0 0 0 0 -0.1729 1.3890 0.1585 C 0 0 0 0 0 0 0.4685 1.4453 -1.1030 C 0 0 0 0 0 0 1.5717 0.6145 -1.3892 C 0 0 0 0 0 0 2.0403 -0.2811 -0.4098 C 0 0 0 0 0 0 1.4083 -0.3405 0.8416 C 0 0 0 0 0 0 0.3088 0.4860 1.1319 C 0 0 0 0 0 0 1.8988 -1.2213 1.7514 O 0 0 0 0 0 0 3.1048 -1.1059 -0.6391 O 0 0 0 0 0 0 -3.5023 4.1997 -2.2871 N 0 0 0 0 0 0 -5.8482 5.9562 -1.0744 C 0 0 0 0 0 0 -6.2697 7.0326 -0.6544 O 0 0 0 0 0 0 -6.3714 5.3657 -2.1578 N 0 0 0 0 0 0 -7.4651 5.8853 -2.9686 C 0 0 0 0 0 0 -8.8243 5.4616 -2.3759 C 0 0 0 0 0 0 -9.9933 5.9302 -3.2572 C 0 0 0 0 0 0 -9.8419 5.4278 -4.7017 C 0 0 0 0 0 0 -8.4906 5.8553 -5.2962 C 0 0 0 0 0 0 -7.3203 5.3831 -4.4182 C 0 0 0 0 0 0 -5.6442 6.3230 6.4781 H 0 0 0 0 0 0 -3.6455 4.9137 6.9636 H 0 0 0 0 0 0 -2.3898 3.8702 5.0987 H 0 0 0 0 0 0 -6.3652 6.6742 4.1311 H 0 0 0 0 0 0 -1.7338 2.1245 1.4835 H 0 0 0 0 0 0 0.1153 2.1318 -1.8595 H 0 0 0 0 0 0 2.0454 0.6753 -2.3576 H 0 0 0 0 0 0 -0.1586 0.4209 2.1041 H 0 0 0 0 0 0 2.6296 -1.6517 1.3215 H 0 0 0 0 0 0 3.4789 -1.0021 -1.5010 H 0 0 0 0 0 0 -2.6476 3.6969 -2.4917 H 0 0 0 0 0 0 -3.8054 4.8180 -3.0261 H 0 0 0 0 0 0 -5.9555 4.4824 -2.4163 H 0 0 0 0 0 0 -7.4125 6.9767 -2.9789 H 0 0 0 0 0 0 -8.8634 4.3767 -2.2694 H 0 0 0 0 0 0 -8.9376 5.8740 -1.3718 H 0 0 0 0 0 0 -10.0383 7.0203 -3.2507 H 0 0 0 0 0 0 -10.9376 5.5816 -2.8374 H 0 0 0 0 0 0 -10.6575 5.8114 -5.3162 H 0 0 0 0 0 0 -9.9261 4.3403 -4.7229 H 0 0 0 0 0 0 -8.4604 6.9417 -5.3912 H 0 0 0 0 0 0 -8.3845 5.4551 -6.3051 H 0 0 0 0 0 0 -6.3802 5.7360 -4.8443 H 0 0 0 0 0 0 -7.2788 4.2930 -4.4334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01278054 > 45.8756 > 9.44746e-05 > 1 > ZINC01278054-336 $$$$ ZINC01278886 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.1302 1.3963 -5.7009 C 0 0 0 0 0 0 3.9690 -0.0904 -5.4286 C 0 0 0 0 0 0 4.9619 -0.7636 -4.6883 C 0 0 0 0 0 0 4.8565 -2.1457 -4.4528 C 0 0 0 0 0 0 3.7590 -2.8651 -4.9586 C 0 0 0 0 0 0 2.7515 -2.2070 -5.6931 C 0 0 0 0 0 0 2.8508 -0.8098 -5.9171 C 0 0 0 0 0 0 1.8760 -0.1236 -6.6778 N 0 0 0 0 0 0 0.6544 0.2055 -6.2414 C 0 0 0 0 0 0 0.2290 -0.1043 -5.1192 O 0 0 0 0 0 0 -0.1765 1.1046 -7.1603 C 0 0 0 0 0 0 0.2705 2.8635 -6.9900 S 0 0 0 0 0 0 -0.1461 3.0087 -5.2963 C 0 0 0 0 0 0 -1.3475 3.2030 -4.7517 N 0 0 0 0 0 0 -1.2121 2.8926 -3.4176 N 0 0 0 0 0 0 0.0613 2.5369 -3.2616 C 0 0 0 0 0 0 0.7930 2.6197 -4.3978 O 0 0 0 0 0 0 0.5920 1.7351 -2.1249 C 0 0 2 0 0 0 0.1408 2.0986 -1.1999 H 0 0 0 0 0 0 2.1268 1.7236 -1.9897 C 0 0 0 0 0 0 2.5562 0.8592 -0.8436 C 0 0 0 0 0 0 2.8455 1.2804 0.4306 C 0 0 0 0 0 0 3.1262 0.1735 1.2131 N 0 0 0 0 0 0 3.3852 0.2261 2.1907 H 0 0 0 0 0 0 3.0510 -0.9870 0.4741 C 0 0 0 0 0 0 2.7182 -0.5715 -0.8487 C 0 0 0 0 0 0 2.5971 -1.5793 -1.8347 C 0 0 0 0 0 0 2.7675 -2.9393 -1.5065 C 0 0 0 0 0 0 3.0769 -3.3217 -0.1874 C 0 0 0 0 0 0 3.2248 -2.3391 0.8082 C 0 0 0 0 0 0 -0.9663 0.4588 -2.4043 H 0 0 0 0 0 0 0.2771 0.1706 -3.4180 H 0 0 0 0 0 0 1.5988 -3.0248 -6.2519 C 0 0 0 0 0 0 3.2502 1.9518 -5.3796 H 0 0 0 0 0 0 4.9936 1.8060 -5.1756 H 0 0 0 0 0 0 4.2776 1.5707 -6.7672 H 0 0 0 0 0 0 5.8223 -0.2301 -4.3092 H 0 0 0 0 0 0 5.6262 -2.6587 -3.8927 H 0 0 0 0 0 0 3.7039 -3.9306 -4.7851 H 0 0 0 0 0 0 2.1846 0.2699 -7.5560 H 0 0 0 0 0 0 -1.2350 0.9823 -6.9263 H 0 0 0 0 0 0 -0.0474 0.7992 -8.1990 H 0 0 0 0 0 0 2.5929 1.3710 -2.9118 H 0 0 0 0 0 0 2.4880 2.7437 -1.8479 H 0 0 0 0 0 0 2.8704 2.2766 0.8576 H 0 0 0 0 0 0 2.4171 -1.3195 -2.8675 H 0 0 0 0 0 0 2.6879 -3.6978 -2.2744 H 0 0 0 0 0 0 3.2189 -4.3667 0.0566 H 0 0 0 0 0 0 3.4774 -2.6295 1.8181 H 0 0 0 0 0 0 1.4334 -2.7919 -7.3041 H 0 0 0 0 0 0 1.8011 -4.0941 -6.1823 H 0 0 0 0 0 0 0.6808 -2.8204 -5.7015 H 0 0 0 0 0 0 0.0409 0.4068 -2.4509 N 0 3 0 0 0 0 0.4013 -0.2958 -1.8227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 53 1 0 0 0 32 53 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01278886 > 18_S_53_16_20_19 > -56.8694 > 8.2003e-05 > 1 > 18_S_53_16_20_19 > 18_S_53_16_20_19 > ZINC01278886-337 $$$$ ZINC01283335 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.9924 3.7399 -5.1065 C 0 0 0 0 0 0 1.9259 2.5863 -5.4187 C 0 0 0 0 0 0 3.1751 2.5058 -4.7749 C 0 0 0 0 0 0 4.0657 1.4621 -5.0882 C 0 0 0 0 0 0 3.7052 0.4693 -6.0232 C 0 0 0 0 0 0 2.4356 0.5248 -6.6458 C 0 0 0 0 0 0 1.5672 1.6081 -6.3678 C 0 0 0 0 0 0 2.0427 -0.5317 -7.5087 N 0 0 0 0 0 0 0.8857 -1.2032 -7.4057 C 0 0 0 0 0 0 -0.0311 -0.8259 -6.6680 O 0 0 0 0 0 0 0.8029 -2.5742 -8.0843 C 0 0 0 0 0 0 1.7428 -3.8683 -7.1885 S 0 0 0 0 0 0 1.2268 -3.4709 -5.5566 C 0 0 0 0 0 0 0.0807 -3.7703 -4.9420 N 0 0 0 0 0 0 -0.0192 -2.8960 -3.8801 N 0 0 0 0 0 0 1.0783 -2.1404 -3.9383 C 0 0 0 0 0 0 1.9294 -2.4954 -4.9280 O 0 0 0 0 0 0 1.2246 -0.7692 -3.3747 C 0 0 2 0 0 0 2.1652 -0.3409 -3.7231 H 0 0 0 0 0 0 1.1416 -0.6659 -1.8439 C 0 0 0 0 0 0 1.2470 0.7686 -1.4198 C 0 0 0 0 0 0 2.4003 1.4341 -1.0855 C 0 0 0 0 0 0 2.0961 2.7638 -0.8497 N 0 0 0 0 0 0 2.7774 3.4540 -0.5585 H 0 0 0 0 0 0 0.7463 2.9959 -0.9998 C 0 0 0 0 0 0 0.1789 1.7304 -1.3310 C 0 0 0 0 0 0 -1.2229 1.6766 -1.5213 C 0 0 0 0 0 0 -2.0141 2.8386 -1.4178 C 0 0 0 0 0 0 -1.4225 4.0788 -1.1107 C 0 0 0 0 0 0 -0.0346 4.1575 -0.8957 C 0 0 0 0 0 0 0.1793 -0.2119 -5.0498 H 0 0 0 0 0 0 -0.7555 -0.5371 -3.7621 H 0 0 0 0 0 0 4.6861 -0.6495 -6.3352 C 0 0 0 0 0 0 0.0057 3.5941 -5.5476 H 0 0 0 0 0 0 0.8688 3.8600 -4.0293 H 0 0 0 0 0 0 1.4019 4.6695 -5.5043 H 0 0 0 0 0 0 3.4697 3.2640 -4.0614 H 0 0 0 0 0 0 5.0350 1.4352 -4.6091 H 0 0 0 0 0 0 0.6177 1.6869 -6.8808 H 0 0 0 0 0 0 2.7730 -0.9671 -8.0562 H 0 0 0 0 0 0 1.1577 -2.5096 -9.1131 H 0 0 0 0 0 0 -0.2434 -2.8799 -8.1302 H 0 0 0 0 0 0 0.2127 -1.1057 -1.4759 H 0 0 0 0 0 0 1.9445 -1.2528 -1.3944 H 0 0 0 0 0 0 3.4213 1.0795 -1.0025 H 0 0 0 0 0 0 -1.7150 0.7351 -1.7096 H 0 0 0 0 0 0 -3.0875 2.7822 -1.5482 H 0 0 0 0 0 0 -2.0369 4.9654 -1.0188 H 0 0 0 0 0 0 0.4174 5.1055 -0.6408 H 0 0 0 0 0 0 4.9797 -0.6148 -7.3849 H 0 0 0 0 0 0 5.5945 -0.5619 -5.7379 H 0 0 0 0 0 0 4.2480 -1.6265 -6.1307 H 0 0 0 0 0 0 0.1017 -0.0825 -4.0392 N 0 3 0 0 0 0 0.0949 0.8988 -3.8080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 53 1 0 0 0 32 53 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01283335 > 18_S_53_16_20_19 > -55.8164 > 8.05694e-05 > 1 > 18_S_53_16_20_19 > 18_S_53_16_20_19 > ZINC01283335-338 $$$$ ZINC01287230 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.3505 2.9176 1.4239 C 0 0 0 0 0 0 2.4653 1.9217 0.6698 C 0 0 0 0 0 0 1.1520 2.4451 0.5742 O 0 0 0 0 0 0 0.1992 1.7303 -0.0555 C 0 0 0 0 0 0 0.4027 0.6263 -0.5634 O 0 0 0 0 0 0 -1.1271 2.4141 -0.0734 C 0 0 0 0 0 0 -1.3247 3.6832 0.5219 C 0 0 0 0 0 0 -2.5902 4.3022 0.4875 C 0 0 0 0 0 0 -3.6794 3.6634 -0.1425 C 0 0 0 0 0 0 -3.4884 2.4009 -0.7365 C 0 0 0 0 0 0 -2.2235 1.7817 -0.7021 C 0 0 0 0 0 0 -4.8973 4.2300 -0.1905 N 0 0 0 0 0 0 -5.3257 5.5118 0.3401 C 0 0 0 0 0 0 -6.8054 5.7773 0.0620 C 0 0 0 0 0 0 -7.4562 4.9614 -0.5917 O 0 0 0 0 0 0 -7.3051 6.9031 0.5893 N 0 0 0 0 0 0 -8.6066 7.4251 0.4782 C 0 0 0 0 0 0 -9.3488 7.2622 -0.6548 C 0 0 0 0 0 0 -10.6690 7.8643 -0.7864 C 0 0 0 0 0 0 -11.4074 7.7662 -1.7623 O 0 0 0 0 0 0 -11.0780 8.6135 0.3068 N 0 0 0 0 0 0 -11.9829 9.0527 0.2483 H 0 0 0 0 0 0 -10.3495 8.8151 1.4664 C 0 0 0 0 0 0 -10.8298 9.5186 2.3517 O 0 0 0 0 0 0 -9.0852 8.1829 1.5526 N 0 0 0 0 0 0 -8.3434 8.3318 2.7927 C 0 0 0 0 0 0 -7.0282 9.0874 2.6582 C 0 0 0 0 0 0 -5.8831 8.6195 3.3368 C 0 0 0 0 0 0 -4.6519 9.2877 3.1931 C 0 0 0 0 0 0 -4.5613 10.4295 2.3742 C 0 0 0 0 0 0 -5.7036 10.9060 1.7029 C 0 0 0 0 0 0 -6.9349 10.2381 1.8455 C 0 0 0 0 0 0 4.3693 2.5402 1.5126 H 0 0 0 0 0 0 3.3926 3.8755 0.9051 H 0 0 0 0 0 0 2.9708 3.0956 2.4303 H 0 0 0 0 0 0 2.4454 0.9642 1.1926 H 0 0 0 0 0 0 2.8662 1.7425 -0.3290 H 0 0 0 0 0 0 -0.5102 4.1972 1.0111 H 0 0 0 0 0 0 -2.7098 5.2703 0.9494 H 0 0 0 0 0 0 -4.3089 1.8948 -1.2241 H 0 0 0 0 0 0 -2.0981 0.8125 -1.1642 H 0 0 0 0 0 0 -5.6551 3.7488 -0.6672 H 0 0 0 0 0 0 -5.1530 5.5339 1.4171 H 0 0 0 0 0 0 -4.7315 6.3084 -0.1103 H 0 0 0 0 0 0 -6.6793 7.4414 1.1727 H 0 0 0 0 0 0 -8.9845 6.7041 -1.5045 H 0 0 0 0 0 0 -8.9610 8.8080 3.5546 H 0 0 0 0 0 0 -8.1748 7.3100 3.1366 H 0 0 0 0 0 0 -5.9419 7.7461 3.9713 H 0 0 0 0 0 0 -3.7767 8.9282 3.7154 H 0 0 0 0 0 0 -3.6176 10.9451 2.2671 H 0 0 0 0 0 0 -5.6365 11.7873 1.0810 H 0 0 0 0 0 0 -7.8071 10.6146 1.3296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01287230 > -30.8613 > 8.49412e-05 > 1 > ZINC01287230-339 $$$$ ZINC01287244 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.9038 -0.2890 -0.3265 C 0 0 0 0 0 0 0.4242 0.0204 -0.5082 C 0 0 0 0 0 0 -0.3416 -0.8836 -0.8294 O 0 0 0 0 0 0 0.0610 1.2944 -0.2802 N 0 0 0 0 0 0 -1.2255 1.8943 -0.3692 C 0 0 0 0 0 0 -1.4052 3.1374 0.2734 C 0 0 0 0 0 0 -2.6451 3.8021 0.2157 C 0 0 0 0 0 0 -3.7236 3.2350 -0.4954 C 0 0 0 0 0 0 -3.5457 2.0004 -1.1483 C 0 0 0 0 0 0 -2.3068 1.3341 -1.0907 C 0 0 0 0 0 0 -4.9179 3.8462 -0.5687 N 0 0 0 0 0 0 -5.3351 5.1064 0.0200 C 0 0 0 0 0 0 -6.7918 5.4334 -0.3095 C 0 0 0 0 0 0 -7.4281 4.6861 -1.0532 O 0 0 0 0 0 0 -7.2903 6.5314 0.2747 N 0 0 0 0 0 0 -8.5710 7.0967 0.1370 C 0 0 0 0 0 0 -9.2559 7.0393 -1.0414 C 0 0 0 0 0 0 -10.5518 7.6873 -1.1946 C 0 0 0 0 0 0 -11.2394 7.6832 -2.2116 O 0 0 0 0 0 0 -10.9994 8.3652 -0.0704 N 0 0 0 0 0 0 -11.8889 8.8333 -0.1418 H 0 0 0 0 0 0 -10.3288 8.4596 1.1367 C 0 0 0 0 0 0 -10.8374 9.1095 2.0467 O 0 0 0 0 0 0 -9.0870 7.7864 1.2395 N 0 0 0 0 0 0 -8.4090 7.8211 2.5238 C 0 0 0 0 0 0 -7.0710 8.5482 2.5162 C 0 0 0 0 0 0 -6.9035 9.7484 1.7918 C 0 0 0 0 0 0 -5.6510 10.3912 1.7667 C 0 0 0 0 0 0 -4.5616 9.8400 2.4682 C 0 0 0 0 0 0 -4.7266 8.6482 3.1996 C 0 0 0 0 0 0 -5.9791 8.0049 3.2255 C 0 0 0 0 0 0 2.2096 -0.1091 0.7040 H 0 0 0 0 0 0 2.1031 -1.3352 -0.5612 H 0 0 0 0 0 0 2.5099 0.3278 -0.9900 H 0 0 0 0 0 0 0.7999 1.8987 0.0395 H 0 0 0 0 0 0 -0.5960 3.5931 0.8241 H 0 0 0 0 0 0 -2.7546 4.7491 0.7214 H 0 0 0 0 0 0 -4.3563 1.5506 -1.7027 H 0 0 0 0 0 0 -2.2106 0.3960 -1.6160 H 0 0 0 0 0 0 -5.6672 3.4171 -1.1057 H 0 0 0 0 0 0 -5.2137 5.0578 1.1031 H 0 0 0 0 0 0 -4.6983 5.9102 -0.3525 H 0 0 0 0 0 0 -6.6835 7.0072 0.9280 H 0 0 0 0 0 0 -8.8610 6.5352 -1.9110 H 0 0 0 0 0 0 -9.0553 8.2550 3.2872 H 0 0 0 0 0 0 -8.2831 6.7721 2.7966 H 0 0 0 0 0 0 -7.7349 10.1827 1.2543 H 0 0 0 0 0 0 -5.5273 11.3107 1.2125 H 0 0 0 0 0 0 -3.6020 10.3368 2.4520 H 0 0 0 0 0 0 -3.8926 8.2312 3.7460 H 0 0 0 0 0 0 -6.0956 7.0928 3.7940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01287244 > -42.6018 > 9.37552e-05 > 1 > ZINC01287244-340 $$$$ ZINC01287268 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.8531 10.5665 -4.1966 C 0 0 0 0 0 0 7.7824 9.1621 -4.0240 O 0 0 0 0 0 0 8.6742 8.3771 -4.6555 C 0 0 0 0 0 0 9.5641 8.8139 -5.3871 O 0 0 0 0 0 0 8.4742 6.9244 -4.3781 C 0 0 0 0 0 0 9.3393 5.9803 -4.9761 C 0 0 0 0 0 0 9.1774 4.6018 -4.7351 C 0 0 0 0 0 0 8.1474 4.1427 -3.8915 C 0 0 0 0 0 0 7.2789 5.0783 -3.2901 C 0 0 0 0 0 0 7.4405 6.4573 -3.5310 C 0 0 0 0 0 0 8.0171 2.8217 -3.6800 N 0 0 0 0 0 0 7.0409 2.1209 -2.8655 C 0 0 0 0 0 0 7.2462 0.6060 -2.9079 C 0 0 0 0 0 0 8.1568 0.1414 -3.5936 O 0 0 0 0 0 0 6.3755 -0.1203 -2.1904 N 0 0 0 0 0 0 6.3036 -1.5179 -2.0278 C 0 0 0 0 0 0 7.4078 -2.3166 -2.1139 C 0 0 0 0 0 0 7.3239 -3.7550 -1.8939 C 0 0 0 0 0 0 8.2610 -4.5454 -1.9590 O 0 0 0 0 0 0 6.0582 -4.2224 -1.5747 N 0 0 0 0 0 0 5.9629 -5.2110 -1.4053 H 0 0 0 0 0 0 4.9199 -3.4462 -1.4576 C 0 0 0 0 0 0 3.8598 -3.9795 -1.1375 O 0 0 0 0 0 0 5.0525 -2.0602 -1.7113 N 0 0 0 0 0 0 3.8367 -1.2785 -1.6073 C 0 0 0 0 0 0 3.5724 -0.7811 -0.1762 C 0 0 0 0 0 0 2.3764 0.1474 -0.1184 C 0 0 0 0 0 0 1.0710 -0.3835 -0.1803 C 0 0 0 0 0 0 -0.0444 0.4751 -0.1363 C 0 0 0 0 0 0 0.1414 1.8669 -0.0296 C 0 0 0 0 0 0 1.4433 2.4001 0.0337 C 0 0 0 0 0 0 2.5598 1.5425 -0.0107 C 0 0 0 0 0 0 7.7253 10.8358 -5.2460 H 0 0 0 0 0 0 7.0652 11.0523 -3.6214 H 0 0 0 0 0 0 8.8139 10.9522 -3.8531 H 0 0 0 0 0 0 10.1364 6.3116 -5.6270 H 0 0 0 0 0 0 9.8533 3.9025 -5.2056 H 0 0 0 0 0 0 6.4814 4.7530 -2.6398 H 0 0 0 0 0 0 6.7599 7.1489 -3.0566 H 0 0 0 0 0 0 8.6566 2.1770 -4.1372 H 0 0 0 0 0 0 6.0373 2.3566 -3.2230 H 0 0 0 0 0 0 7.1196 2.4641 -1.8329 H 0 0 0 0 0 0 5.6280 0.4007 -1.7624 H 0 0 0 0 0 0 8.3914 -1.9270 -2.3265 H 0 0 0 0 0 0 3.0097 -1.8814 -1.9891 H 0 0 0 0 0 0 3.9242 -0.4539 -2.3137 H 0 0 0 0 0 0 4.4489 -0.2666 0.2191 H 0 0 0 0 0 0 3.3909 -1.6271 0.4889 H 0 0 0 0 0 0 0.9213 -1.4510 -0.2632 H 0 0 0 0 0 0 -1.0429 0.0651 -0.1840 H 0 0 0 0 0 0 -0.7151 2.5248 0.0052 H 0 0 0 0 0 0 1.5842 3.4679 0.1183 H 0 0 0 0 0 0 3.5530 1.9636 0.0421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01287268 > -31.372 > 0.000121474 > 1 > ZINC01287268-341 $$$$ ZINC01287269 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.8240 11.1585 -2.2344 C 0 0 0 0 0 0 3.8601 10.4480 -3.1887 C 0 0 0 0 0 0 4.0131 9.0464 -3.0473 O 0 0 0 0 0 0 3.2578 8.2197 -3.7964 C 0 0 0 0 0 0 2.4250 8.6146 -4.6142 O 0 0 0 0 0 0 3.5346 6.7772 -3.5328 C 0 0 0 0 0 0 2.8150 5.7926 -4.2469 C 0 0 0 0 0 0 3.0525 4.4224 -4.0212 C 0 0 0 0 0 0 4.0141 4.0125 -3.0774 C 0 0 0 0 0 0 4.7374 4.9890 -2.3599 C 0 0 0 0 0 0 4.5000 6.3595 -2.5853 C 0 0 0 0 0 0 4.2191 2.6984 -2.8832 N 0 0 0 0 0 0 5.1411 2.0446 -1.9721 C 0 0 0 0 0 0 5.0480 0.5209 -2.0639 C 0 0 0 0 0 0 4.2433 0.0133 -2.8450 O 0 0 0 0 0 0 5.8599 -0.1629 -1.2430 N 0 0 0 0 0 0 6.0080 -1.5560 -1.0947 C 0 0 0 0 0 0 5.7671 -2.4250 -2.1201 C 0 0 0 0 0 0 5.9729 -3.8595 -1.9643 C 0 0 0 0 0 0 5.7746 -4.7095 -2.8276 O 0 0 0 0 0 0 6.4456 -4.2482 -0.7202 N 0 0 0 0 0 0 6.6100 -5.2320 -0.5782 H 0 0 0 0 0 0 6.7213 -3.4001 0.3365 C 0 0 0 0 0 0 7.1672 -3.8685 1.3818 O 0 0 0 0 0 0 6.4748 -2.0204 0.1405 N 0 0 0 0 0 0 6.7476 -1.1612 1.2753 C 0 0 0 0 0 0 8.2086 -0.6827 1.3187 C 0 0 0 0 0 0 8.4352 0.3228 2.4293 C 0 0 0 0 0 0 8.5346 -0.1168 3.7658 C 0 0 0 0 0 0 8.7360 0.8139 4.8033 C 0 0 0 0 0 0 8.8395 2.1869 4.5081 C 0 0 0 0 0 0 8.7421 2.6291 3.1746 C 0 0 0 0 0 0 8.5401 1.6993 2.1360 C 0 0 0 0 0 0 4.6207 10.8872 -1.1983 H 0 0 0 0 0 0 5.8587 10.8956 -2.4550 H 0 0 0 0 0 0 4.7279 12.2408 -2.3218 H 0 0 0 0 0 0 4.0660 10.7411 -4.2193 H 0 0 0 0 0 0 2.8308 10.7328 -2.9654 H 0 0 0 0 0 0 2.0724 6.0859 -4.9758 H 0 0 0 0 0 0 2.4877 3.6914 -4.5813 H 0 0 0 0 0 0 5.4795 4.7018 -1.6309 H 0 0 0 0 0 0 5.0691 7.0834 -2.0206 H 0 0 0 0 0 0 3.6730 2.0238 -3.4128 H 0 0 0 0 0 0 4.9196 2.3561 -0.9502 H 0 0 0 0 0 0 6.1604 2.3558 -2.2054 H 0 0 0 0 0 0 6.3891 0.3965 -0.5945 H 0 0 0 0 0 0 5.4354 -2.0975 -3.0934 H 0 0 0 0 0 0 6.4665 -1.6973 2.1845 H 0 0 0 0 0 0 6.0490 -0.3272 1.2213 H 0 0 0 0 0 0 8.4953 -0.2386 0.3649 H 0 0 0 0 0 0 8.8781 -1.5307 1.4726 H 0 0 0 0 0 0 8.4552 -1.1694 3.9996 H 0 0 0 0 0 0 8.8117 0.4737 5.8261 H 0 0 0 0 0 0 8.9952 2.9002 5.3047 H 0 0 0 0 0 0 8.8244 3.6826 2.9494 H 0 0 0 0 0 0 8.4703 2.0508 1.1172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01287269 > -30.2994 > 7.98218e-05 > 1 > ZINC01287269-342 $$$$ ZINC01287281 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.6189 4.1415 -4.8951 C 0 0 0 0 0 0 2.2091 4.7156 -4.9256 C 0 0 0 0 0 0 1.7916 5.2230 -5.9624 O 0 0 0 0 0 0 1.5078 4.6041 -3.7841 N 0 0 0 0 0 0 0.1852 5.0379 -3.4914 C 0 0 0 0 0 0 -0.4370 4.4888 -2.3503 C 0 0 0 0 0 0 -1.7393 4.8801 -1.9849 C 0 0 0 0 0 0 -2.4370 5.8351 -2.7538 C 0 0 0 0 0 0 -1.8163 6.3944 -3.8870 C 0 0 0 0 0 0 -0.5142 6.0040 -4.2538 C 0 0 0 0 0 0 -3.6806 6.2283 -2.4303 N 0 0 0 0 0 0 -4.5218 5.7871 -1.3323 C 0 0 0 0 0 0 -5.8850 6.4803 -1.3460 C 0 0 0 0 0 0 -6.1340 7.2991 -2.2306 O 0 0 0 0 0 0 -6.7364 6.1122 -0.3764 N 0 0 0 0 0 0 -8.0471 6.5634 -0.1243 C 0 0 0 0 0 0 -8.4625 7.8174 -0.4698 C 0 0 0 0 0 0 -9.8070 8.2854 -0.1572 C 0 0 0 0 0 0 -10.2638 9.3902 -0.4362 O 0 0 0 0 0 0 -10.5970 7.3732 0.5255 N 0 0 0 0 0 0 -11.5303 7.6651 0.7680 H 0 0 0 0 0 0 -10.2091 6.1034 0.9114 C 0 0 0 0 0 0 -10.9961 5.4006 1.5417 O 0 0 0 0 0 0 -8.9032 5.6894 0.5560 N 0 0 0 0 0 0 -8.5364 4.3442 0.9512 C 0 0 0 0 0 0 -7.9488 4.2831 2.3713 C 0 0 0 0 0 0 -7.4434 2.8950 2.7088 C 0 0 0 0 0 0 -8.3602 1.8720 3.0289 C 0 0 0 0 0 0 -7.8972 0.5777 3.3348 C 0 0 0 0 0 0 -6.5163 0.3020 3.3225 C 0 0 0 0 0 0 -5.5982 1.3216 3.0049 C 0 0 0 0 0 0 -6.0600 2.6164 2.6981 C 0 0 0 0 0 0 3.5921 3.0686 -4.7057 H 0 0 0 0 0 0 4.1143 4.3040 -5.8530 H 0 0 0 0 0 0 4.2141 4.6245 -4.1203 H 0 0 0 0 0 0 1.9737 4.1049 -3.0444 H 0 0 0 0 0 0 0.0748 3.7556 -1.7452 H 0 0 0 0 0 0 -2.1914 4.4383 -1.1105 H 0 0 0 0 0 0 -2.3300 7.1308 -4.4874 H 0 0 0 0 0 0 -0.0724 6.4676 -5.1227 H 0 0 0 0 0 0 -4.1555 6.9118 -3.0148 H 0 0 0 0 0 0 -4.6680 4.7081 -1.4010 H 0 0 0 0 0 0 -4.0218 5.9998 -0.3862 H 0 0 0 0 0 0 -6.4212 5.3592 0.2127 H 0 0 0 0 0 0 -7.8188 8.5260 -0.9680 H 0 0 0 0 0 0 -9.4165 3.7059 0.8456 H 0 0 0 0 0 0 -7.8355 3.9707 0.2057 H 0 0 0 0 0 0 -7.1353 5.0009 2.4808 H 0 0 0 0 0 0 -8.7057 4.5672 3.1043 H 0 0 0 0 0 0 -9.4218 2.0766 3.0396 H 0 0 0 0 0 0 -8.6023 -0.2036 3.5796 H 0 0 0 0 0 0 -6.1620 -0.6911 3.5587 H 0 0 0 0 0 0 -4.5389 1.1091 2.9988 H 0 0 0 0 0 0 -5.3456 3.3905 2.4595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01287281 > -41.9983 > 5.61509e-05 > 1 > ZINC01287281-343 $$$$ ZINC01287832 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -9.2797 4.3804 -3.3721 C 0 0 0 0 0 0 -7.8003 4.3096 -3.0550 C 0 0 0 0 0 0 -6.8563 4.2075 -4.0965 C 0 0 0 0 0 0 -5.4811 4.1382 -3.8010 C 0 0 0 0 0 0 -5.0364 4.1691 -2.4641 C 0 0 0 0 0 0 -5.9839 4.2693 -1.4218 C 0 0 0 0 0 0 -7.3595 4.3384 -1.7165 C 0 0 0 0 0 0 -3.7164 4.0998 -2.2165 N 0 0 0 0 0 0 -3.0473 4.0035 -0.9336 C 0 0 0 0 0 0 -1.5281 4.0828 -1.1413 C 0 0 1 0 0 0 -1.2700 5.0544 -1.5670 H 0 0 0 0 0 0 -0.7560 3.8871 0.1772 C 0 0 0 0 0 0 0.6910 3.8400 -0.0130 N 0 0 0 0 0 0 1.4873 2.7234 -0.2610 C 0 0 0 0 0 0 2.7699 3.1474 -0.3484 C 0 0 0 0 0 0 2.8462 4.5229 -0.1707 N 0 0 0 0 0 0 1.5703 4.8711 0.0081 C 0 0 0 0 0 0 1.1149 6.1710 0.2001 N 0 0 0 0 0 0 1.7063 7.3804 0.2233 C 0 0 0 0 0 0 3.0330 7.5517 0.6745 C 0 0 0 0 0 0 3.6165 8.8330 0.7023 C 0 0 0 0 0 0 2.8780 9.9572 0.2817 C 0 0 0 0 0 0 1.5508 9.7915 -0.1624 C 0 0 0 0 0 0 0.9682 8.5095 -0.1898 C 0 0 0 0 0 0 3.5063 11.3350 0.3116 C 0 0 0 0 0 0 3.7895 2.1901 -0.5980 N 0 0 0 0 0 0 3.4725 0.8666 -0.7534 C 0 0 0 0 0 0 4.3211 0.0023 -0.9651 O 0 0 0 0 0 0 2.1639 0.5101 -0.6653 N 0 0 0 0 0 0 1.1137 1.3211 -0.4390 C 0 0 0 0 0 0 -0.0508 0.9234 -0.3913 O 0 0 0 0 0 0 5.1826 2.6287 -0.6904 C 0 0 0 0 0 0 -1.1772 3.0916 -2.0913 O 0 0 0 0 0 0 -9.7038 3.3769 -3.4134 H 0 0 0 0 0 0 -9.8149 4.9492 -2.6111 H 0 0 0 0 0 0 -9.4489 4.8652 -4.3341 H 0 0 0 0 0 0 -7.1803 4.1811 -5.1266 H 0 0 0 0 0 0 -4.7719 4.0616 -4.6121 H 0 0 0 0 0 0 -5.6719 4.2923 -0.3892 H 0 0 0 0 0 0 -8.0729 4.4125 -0.9090 H 0 0 0 0 0 0 -3.0913 3.8947 -2.9899 H 0 0 0 0 0 0 -3.3265 3.0639 -0.4537 H 0 0 0 0 0 0 -3.3791 4.8136 -0.2825 H 0 0 0 0 0 0 -1.0750 2.9742 0.6793 H 0 0 0 0 0 0 -0.9959 4.6904 0.8743 H 0 0 0 0 0 0 0.1130 6.2374 0.1726 H 0 0 0 0 0 0 3.6144 6.7030 1.0038 H 0 0 0 0 0 0 4.6338 8.9440 1.0480 H 0 0 0 0 0 0 0.9743 10.6459 -0.4861 H 0 0 0 0 0 0 -0.0482 8.4066 -0.5397 H 0 0 0 0 0 0 3.3354 11.8057 1.2800 H 0 0 0 0 0 0 4.5821 11.2753 0.1435 H 0 0 0 0 0 0 3.0813 11.9748 -0.4623 H 0 0 0 0 0 0 1.9634 -0.4668 -0.7935 H 0 0 0 0 0 0 5.7891 2.1340 0.0690 H 0 0 0 0 0 0 5.5952 2.3806 -1.6691 H 0 0 0 0 0 0 5.2899 3.7045 -0.5505 H 0 0 0 0 0 0 -1.3342 2.2380 -1.7043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 54 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01287832 > 10_S_33_12_9_11 > -54.0688 > 9.09396e-05 > 1 > 10_S_33_12_9_11 > 10_S_33_12_9_11 > ZINC01287832-344 $$$$ ZINC01287833 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.0459 11.1130 3.2949 C 0 0 0 0 0 0 2.9134 9.6258 3.0397 C 0 0 0 0 0 0 2.5706 8.7534 4.0917 C 0 0 0 0 0 0 2.4505 7.3707 3.8537 C 0 0 0 0 0 0 2.6714 6.8451 2.5642 C 0 0 0 0 0 0 3.0184 7.7221 1.5122 C 0 0 0 0 0 0 3.1389 9.1050 1.7500 C 0 0 0 0 0 0 2.5451 5.5166 2.3806 N 0 0 0 0 0 0 2.8155 4.7587 1.1618 C 0 0 0 0 0 0 2.0825 3.4142 1.2119 C 0 0 2 0 0 0 2.4573 2.8192 2.0471 H 0 0 0 0 0 0 2.1898 2.6166 -0.0980 C 0 0 0 0 0 0 1.7192 1.2379 0.0287 N 0 0 0 0 0 0 2.4720 0.0662 0.1107 C 0 0 0 0 0 0 3.9207 -0.1289 0.1696 C 0 0 0 0 0 0 4.7268 0.7986 0.1928 O 0 0 0 0 0 0 4.2889 -1.4228 0.2108 N 0 0 0 0 0 0 5.2759 -1.6113 0.2464 H 0 0 0 0 0 0 3.4736 -2.5095 0.2186 C 0 0 0 0 0 0 3.9674 -3.6349 0.2587 O 0 0 0 0 0 0 2.1216 -2.2968 0.1836 N 0 0 0 0 0 0 1.6042 -0.9747 0.1267 C 0 0 0 0 0 0 0.2915 -0.5249 0.0864 N 0 0 0 0 0 0 0.4366 0.8015 0.0574 C 0 0 0 0 0 0 -0.5994 1.7213 0.0749 N 0 0 0 0 0 0 -1.9403 1.6290 0.1039 C 0 0 0 0 0 0 -2.6232 0.5826 -0.5518 C 0 0 0 0 0 0 -4.0297 0.5196 -0.5173 C 0 0 0 0 0 0 -4.7663 1.5049 0.1711 C 0 0 0 0 0 0 -4.0868 2.5553 0.8209 C 0 0 0 0 0 0 -2.6801 2.6166 0.7860 C 0 0 0 0 0 0 -6.2788 1.4377 0.2069 C 0 0 0 0 0 0 1.1981 -3.4321 0.1983 C 0 0 0 0 0 0 0.7462 3.7968 1.4531 O 0 0 0 0 0 0 4.0707 11.3566 3.5760 H 0 0 0 0 0 0 2.7885 11.6859 2.4035 H 0 0 0 0 0 0 2.3835 11.4311 4.1006 H 0 0 0 0 0 0 2.3980 9.1395 5.0858 H 0 0 0 0 0 0 2.1839 6.7220 4.6750 H 0 0 0 0 0 0 3.2020 7.3567 0.5139 H 0 0 0 0 0 0 3.4070 9.7626 0.9359 H 0 0 0 0 0 0 2.5148 4.9647 3.2291 H 0 0 0 0 0 0 3.8911 4.6027 1.0594 H 0 0 0 0 0 0 2.4879 5.3177 0.2838 H 0 0 0 0 0 0 3.2191 2.6153 -0.4499 H 0 0 0 0 0 0 1.6206 3.1051 -0.8904 H 0 0 0 0 0 0 -0.2514 2.6201 0.4162 H 0 0 0 0 0 0 -2.0710 -0.1789 -1.0830 H 0 0 0 0 0 0 -4.5358 -0.2900 -1.0222 H 0 0 0 0 0 0 -4.6392 3.3182 1.3495 H 0 0 0 0 0 0 -2.1733 3.4261 1.2911 H 0 0 0 0 0 0 -6.6991 1.9717 -0.6455 H 0 0 0 0 0 0 -6.6229 0.4037 0.1689 H 0 0 0 0 0 0 -6.6676 1.8873 1.1210 H 0 0 0 0 0 0 1.3535 -4.0594 -0.6801 H 0 0 0 0 0 0 1.3600 -4.0448 1.0860 H 0 0 0 0 0 0 0.1538 -3.1190 0.2011 H 0 0 0 0 0 0 0.8355 4.6447 1.8864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC01287833 > 10_R_34_12_9_11 > -59.4311 > 5.27776e-05 > 1 > 10_R_34_12_9_11 > 10_R_34_12_9_11 > ZINC01287833-345 $$$$ ZINC01294931 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.2070 13.0039 -1.1768 C 0 0 0 0 0 0 1.2219 11.5314 -0.8224 C 0 0 0 0 0 0 0.3360 10.6392 -1.4578 C 0 0 0 0 0 0 0.3507 9.2712 -1.1247 C 0 0 0 0 0 0 1.2521 8.7760 -0.1581 C 0 0 0 0 0 0 2.1317 9.6792 0.4863 C 0 0 0 0 0 0 2.1163 11.0471 0.1525 C 0 0 0 0 0 0 1.1924 7.3851 0.1278 N 0 0 0 0 0 0 2.0564 6.5884 0.7805 C 0 0 0 0 0 0 3.1089 6.9813 1.2811 O 0 0 0 0 0 0 1.6218 5.1725 0.8720 C 0 0 0 0 0 0 1.8842 4.2809 1.9570 C 0 0 0 0 0 0 1.3100 3.0069 1.7164 C 0 0 0 0 0 0 1.3823 1.9350 2.5562 N 0 0 0 0 0 0 2.0637 2.1866 3.6992 C 0 0 0 0 0 0 2.2040 1.1559 4.6516 C 0 0 0 0 0 0 2.8993 1.3643 5.8567 C 0 0 0 0 0 0 3.4677 2.6210 6.1244 C 0 0 0 0 0 0 3.3367 3.6604 5.1855 C 0 0 0 0 0 0 2.6432 3.4695 3.9724 C 0 0 0 0 0 0 2.5454 4.5071 3.1017 N 0 0 0 0 0 0 0.6689 3.1140 0.4817 N 0 0 0 0 0 0 0.8983 4.4021 -0.0102 C 0 0 0 0 0 0 0.3933 4.8083 -1.2488 N 0 0 0 0 0 0 -0.0699 2.2113 -0.2825 N 0 0 0 0 0 0 -1.0262 1.5296 0.2166 C 0 0 0 0 0 0 -1.7062 1.6697 1.5355 C 0 0 0 0 0 0 -1.9590 2.9495 2.0860 C 0 0 0 0 0 0 -2.5964 3.0906 3.3329 C 0 0 0 0 0 0 -3.0063 1.9485 4.0425 C 0 0 0 0 0 0 -2.7865 0.6698 3.4991 C 0 0 0 0 0 0 -2.1470 0.5252 2.2500 C 0 0 0 0 0 0 -1.9637 -0.7363 1.7541 O 0 0 0 0 0 0 0.5197 13.5410 -0.5230 H 0 0 0 0 0 0 2.1999 13.4404 -1.0649 H 0 0 0 0 0 0 0.8889 13.1540 -2.2089 H 0 0 0 0 0 0 -0.3591 10.9995 -2.2022 H 0 0 0 0 0 0 -0.3377 8.6046 -1.6234 H 0 0 0 0 0 0 2.8243 9.3506 1.2463 H 0 0 0 0 0 0 2.7956 11.7214 0.6537 H 0 0 0 0 0 0 0.4143 6.8745 -0.2680 H 0 0 0 0 0 0 1.7688 0.1887 4.4482 H 0 0 0 0 0 0 2.9963 0.5602 6.5717 H 0 0 0 0 0 0 4.0050 2.7906 7.0464 H 0 0 0 0 0 0 3.7761 4.6251 5.3932 H 0 0 0 0 0 0 -0.0002 4.0219 -1.7550 H 0 0 0 0 0 0 0.9585 5.3994 -1.8439 H 0 0 0 0 0 0 -1.4353 0.7262 -0.4015 H 0 0 0 0 0 0 -1.6609 3.8383 1.5495 H 0 0 0 0 0 0 -2.7699 4.0754 3.7430 H 0 0 0 0 0 0 -3.4947 2.0537 5.0006 H 0 0 0 0 0 0 -3.1165 -0.1970 4.0523 H 0 0 0 0 0 0 -2.2066 -1.4216 2.3574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC01294931 > 80.2564 > 9.25207e-05 > 1 > ZINC01294931-346 $$$$ ZINC01294933 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.5001 14.8229 4.5677 C 0 0 0 0 0 0 0.5069 13.4427 3.9440 C 0 0 0 0 0 0 0.7153 13.2906 2.5590 C 0 0 0 0 0 0 0.7191 12.0064 1.9816 C 0 0 0 0 0 0 0.5217 10.8593 2.7793 C 0 0 0 0 0 0 0.2994 11.0183 4.1684 C 0 0 0 0 0 0 0.2956 12.3030 4.7451 C 0 0 0 0 0 0 0.5230 9.6029 2.1159 N 0 0 0 0 0 0 0.6757 8.3588 2.6024 C 0 0 0 0 0 0 0.8327 8.1171 3.8003 O 0 0 0 0 0 0 0.6222 7.2557 1.5992 C 0 0 0 0 0 0 0.6691 7.4023 0.1772 C 0 0 0 0 0 0 0.6125 6.1419 -0.4705 C 0 0 0 0 0 0 0.6232 5.9528 -1.8224 N 0 0 0 0 0 0 0.7001 7.1013 -2.5363 C 0 0 0 0 0 0 0.7191 7.0309 -3.9449 C 0 0 0 0 0 0 0.7996 8.1930 -4.7333 C 0 0 0 0 0 0 0.8626 9.4522 -4.1138 C 0 0 0 0 0 0 0.8440 9.5410 -2.7101 C 0 0 0 0 0 0 0.7632 8.3863 -1.9036 C 0 0 0 0 0 0 0.7464 8.5289 -0.5521 N 0 0 0 0 0 0 0.5352 5.1967 0.5568 N 0 0 0 0 0 0 0.5429 5.8917 1.7726 C 0 0 0 0 0 0 0.4844 5.2308 2.9991 N 0 0 0 0 0 0 0.4410 3.8032 0.5796 N 0 0 0 0 0 0 0.9099 3.1085 -0.3752 C 0 0 0 0 0 0 0.8265 1.6286 -0.4799 C 0 0 0 0 0 0 1.4864 1.0085 -1.5662 C 0 0 0 0 0 0 1.4571 -0.3896 -1.7330 C 0 0 0 0 0 0 0.7620 -1.1909 -0.8104 C 0 0 0 0 0 0 0.0972 -0.5914 0.2742 C 0 0 0 0 0 0 0.1225 0.8066 0.4452 C 0 0 0 0 0 0 -0.5521 1.3221 1.5161 O 0 0 0 0 0 0 1.1395 15.5070 4.0092 H 0 0 0 0 0 0 -0.5125 15.2269 4.5757 H 0 0 0 0 0 0 0.8640 14.7868 5.5950 H 0 0 0 0 0 0 0.8723 14.1572 1.9334 H 0 0 0 0 0 0 0.8810 11.9105 0.9179 H 0 0 0 0 0 0 0.1213 10.1709 4.8129 H 0 0 0 0 0 0 0.1260 12.4058 5.8071 H 0 0 0 0 0 0 0.4769 9.6280 1.1043 H 0 0 0 0 0 0 0.6700 6.0656 -4.4268 H 0 0 0 0 0 0 0.8123 8.1160 -5.8112 H 0 0 0 0 0 0 0.9246 10.3498 -4.7125 H 0 0 0 0 0 0 0.8924 10.5128 -2.2416 H 0 0 0 0 0 0 0.4878 4.2258 3.0919 H 0 0 0 0 0 0 0.5433 5.7421 3.8735 H 0 0 0 0 0 0 1.4363 3.5954 -1.1999 H 0 0 0 0 0 0 2.0272 1.6062 -2.2862 H 0 0 0 0 0 0 1.9681 -0.8472 -2.5682 H 0 0 0 0 0 0 0.7358 -2.2641 -0.9326 H 0 0 0 0 0 0 -0.4394 -1.2071 0.9817 H 0 0 0 0 0 0 -0.5015 2.2719 1.5355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC01294933 > 71.4991 > 6.64454e-05 > 1 > ZINC01294933-347 $$$$ ZINC01302065 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 3.8692 3.1613 4.9518 C 0 0 0 0 0 0 2.3598 3.1360 4.8337 C 0 0 0 0 0 0 1.5585 4.2479 5.3393 C 0 0 0 0 0 0 0.2081 4.2801 5.2898 C 0 0 0 0 0 0 -0.5156 3.1306 4.6878 C 0 0 0 0 0 0 0.2915 2.0034 4.1405 C 0 0 0 0 0 0 1.7412 2.0796 4.2648 C 0 0 0 0 0 0 -0.3804 0.9847 3.5607 C 0 0 0 0 0 0 -1.7677 1.0066 3.4922 N 0 0 0 0 0 0 -2.2470 0.2339 3.0578 H 0 0 0 0 0 0 -2.4921 2.0426 4.0702 C 0 0 0 0 0 0 -3.7768 1.8857 3.9951 N 0 0 0 0 0 0 -4.6759 2.7340 4.6576 C 0 0 0 0 0 0 -5.9348 2.7793 4.0618 N 0 0 0 0 0 0 -6.0666 2.2597 3.2124 H 0 0 0 0 0 0 -6.9883 3.4807 4.5230 C 0 0 0 0 0 0 -8.0615 3.4775 3.9252 O 0 0 0 0 0 0 -6.7410 4.2100 5.7610 C 0 0 0 0 0 0 -5.5221 4.1527 6.3403 C 0 0 0 0 0 0 -4.5010 3.4046 5.7564 N 0 0 0 0 0 0 -5.1928 4.8547 7.6432 C 0 0 0 0 0 0 -5.0877 3.6845 9.0275 S 0 0 0 0 0 0 -3.4571 3.1053 8.7373 C 0 0 0 0 0 0 -3.2479 1.8776 8.2411 N 0 0 0 0 0 0 -3.9900 1.2610 7.9636 H 0 0 0 0 0 0 -1.8828 1.7227 8.1004 C 0 0 0 0 0 0 -1.0547 0.6935 7.6173 C 0 0 0 0 0 0 0.3424 0.8785 7.6358 C 0 0 0 0 0 0 0.8917 2.0794 8.1339 C 0 0 0 0 0 0 0.0494 3.1078 8.6104 C 0 0 0 0 0 0 -1.3524 2.9495 8.5963 C 0 0 0 0 0 0 -2.3591 3.8116 8.9968 N 0 0 0 0 0 0 -1.7982 3.1243 4.6420 N 0 0 0 0 0 0 0.2819 -0.2388 2.9516 C 0 0 0 0 0 0 -0.6110 5.4422 5.8312 C 0 0 0 0 0 0 4.2211 4.1213 5.3309 H 0 0 0 0 0 0 4.2087 2.3821 5.6348 H 0 0 0 0 0 0 4.3324 2.9932 3.9790 H 0 0 0 0 0 0 2.0711 5.0882 5.7836 H 0 0 0 0 0 0 2.3435 1.2621 3.8984 H 0 0 0 0 0 0 -7.5425 4.7779 6.2104 H 0 0 0 0 0 0 -4.2507 5.3972 7.5473 H 0 0 0 0 0 0 -5.9600 5.5947 7.8713 H 0 0 0 0 0 0 -1.4817 -0.2212 7.2362 H 0 0 0 0 0 0 0.9965 0.0997 7.2675 H 0 0 0 0 0 0 1.9641 2.2171 8.1436 H 0 0 0 0 0 0 0.4627 4.0309 8.9846 H 0 0 0 0 0 0 0.8599 -0.7705 3.7082 H 0 0 0 0 0 0 0.9580 0.0578 2.1488 H 0 0 0 0 0 0 -0.4469 -0.9350 2.5358 H 0 0 0 0 0 0 -1.1398 5.9417 5.0191 H 0 0 0 0 0 0 -1.3524 5.0887 6.5490 H 0 0 0 0 0 0 0.0186 6.1758 6.3338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 33 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 34 48 1 0 0 0 34 49 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC01302065 > -56.5991 > 0.000149042 > 1 > ZINC01302065-348 $$$$ ZINC01303836 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.9711 8.4977 -3.9313 C 0 0 0 0 0 0 -6.4809 7.4068 -3.0123 C 0 0 0 0 0 0 -6.3068 6.0483 -3.3486 C 0 0 0 0 0 0 -6.8034 5.0400 -2.5005 C 0 0 0 0 0 0 -7.4778 5.3855 -1.3075 C 0 0 0 0 0 0 -7.6416 6.7470 -0.9667 C 0 0 0 0 0 0 -7.1437 7.7524 -1.8172 C 0 0 0 0 0 0 -8.0097 4.3650 -0.4614 N 0 0 0 0 0 0 -9.3061 3.9970 -0.6671 C 0 0 0 0 0 0 -10.0410 4.5022 -1.5220 O 0 0 0 0 0 0 -9.8406 2.9077 0.2160 C 0 0 0 0 0 0 -11.1683 2.4421 0.0932 C 0 0 0 0 0 0 -11.6361 1.4167 0.9378 C 0 0 0 0 0 0 -10.7780 0.8572 1.9040 C 0 0 0 0 0 0 -9.4540 1.3219 2.0261 C 0 0 0 0 0 0 -8.9806 2.3480 1.1832 C 0 0 0 0 0 0 -7.6646 2.7945 1.3234 N 0 0 0 0 0 0 -7.2224 3.7417 0.5503 C 0 0 0 0 0 0 -5.5202 4.4076 0.6594 S 0 0 0 0 0 0 -4.8343 3.3943 2.0118 C 0 0 0 0 0 0 -3.3707 3.6799 2.3448 C 0 0 0 0 0 0 -2.9313 3.3682 3.4494 O 0 0 0 0 0 0 -2.6265 4.2584 1.3904 N 0 0 0 0 0 0 -1.3118 4.5731 1.5126 N 0 0 0 0 0 0 -0.7255 5.2279 0.5685 C 0 0 0 0 0 0 -1.3843 5.8078 -0.6172 C 0 0 0 0 0 0 -2.5546 6.5936 -0.5030 C 0 0 0 0 0 0 -3.1692 7.1253 -1.6522 C 0 0 0 0 0 0 -2.6136 6.8880 -2.9236 C 0 0 0 0 0 0 -1.4362 6.1239 -3.0425 C 0 0 0 0 0 0 -0.8224 5.5909 -1.8928 C 0 0 0 0 0 0 -0.8831 5.8908 -4.2664 O 0 0 0 0 0 0 -6.8015 9.1117 -4.2814 H 0 0 0 0 0 0 -5.2667 9.1416 -3.4044 H 0 0 0 0 0 0 -5.4670 8.0821 -4.8040 H 0 0 0 0 0 0 -5.8045 5.7705 -4.2639 H 0 0 0 0 0 0 -6.6792 4.0030 -2.7779 H 0 0 0 0 0 0 -8.1643 7.0254 -0.0627 H 0 0 0 0 0 0 -7.2867 8.7909 -1.5551 H 0 0 0 0 0 0 -11.8277 2.8712 -0.6487 H 0 0 0 0 0 0 -12.6520 1.0605 0.8439 H 0 0 0 0 0 0 -11.1350 0.0708 2.5530 H 0 0 0 0 0 0 -8.8023 0.8875 2.7709 H 0 0 0 0 0 0 -4.9224 2.3391 1.7524 H 0 0 0 0 0 0 -5.4309 3.5524 2.9109 H 0 0 0 0 0 0 -3.0559 4.5033 0.5093 H 0 0 0 0 0 0 0.3545 5.3607 0.6435 H 0 0 0 0 0 0 -2.9836 6.7974 0.4686 H 0 0 0 0 0 0 -4.0688 7.7156 -1.5555 H 0 0 0 0 0 0 -3.0981 7.2996 -3.7968 H 0 0 0 0 0 0 0.0780 5.0020 -1.9980 H 0 0 0 0 0 0 -1.3439 6.2965 -4.9846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01303836 > 36.7372 > 5.98697e-05 > 1 > ZINC01303836-349 $$$$ ZINC01305717 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.3250 10.0895 4.3244 C 0 0 0 0 0 0 3.1756 9.4872 3.7823 C 0 0 0 0 0 0 3.1851 8.1194 3.4476 C 0 0 0 0 0 0 4.3461 7.3336 3.6500 C 0 0 0 0 0 0 5.5019 7.9524 4.1986 C 0 0 0 0 0 0 5.4860 9.3227 4.5321 C 0 0 0 0 0 0 6.6745 7.2018 4.4143 C 0 0 0 0 0 0 6.7064 5.8351 4.0882 C 0 0 0 0 0 0 5.5666 5.2153 3.5452 C 0 0 0 0 0 0 4.3812 5.9516 3.3197 C 0 0 0 0 0 0 3.1607 5.2506 2.7330 C 0 0 0 0 0 0 3.3960 3.8835 2.4104 O 0 0 0 0 0 0 2.3792 3.1750 1.8102 C 0 0 0 0 0 0 2.6871 1.8805 1.3474 C 0 0 0 0 0 0 1.7142 1.0935 0.7002 C 0 0 0 0 0 0 0.4106 1.5926 0.5019 C 0 0 0 0 0 0 0.0867 2.8740 1.0005 C 0 0 0 0 0 0 1.0613 3.6637 1.6381 C 0 0 0 0 0 0 -0.5841 0.7559 -0.1984 C 0 0 0 0 0 0 -1.3935 1.1491 -1.1233 N 0 0 0 0 0 0 -1.2913 2.4090 -1.6183 N 0 0 0 0 0 0 -2.1716 2.9705 -2.4633 C 0 0 0 0 0 0 -3.1445 2.3749 -2.9237 O 0 0 0 0 0 0 -1.9195 4.4247 -2.8667 C 0 0 0 0 0 0 -1.8308 5.2565 -1.6271 C 0 0 0 0 0 0 -0.6620 5.5442 -1.0359 N 0 0 0 0 0 0 -0.8267 6.2965 0.1175 N 0 0 0 0 0 0 -2.1103 6.5677 0.3535 C 0 0 0 0 0 0 -3.2464 5.9196 -0.8152 S 0 0 0 0 0 0 -2.5348 7.3021 1.4393 N 0 0 0 0 0 0 4.3173 11.1391 4.5807 H 0 0 0 0 0 0 2.2839 10.0755 3.6214 H 0 0 0 0 0 0 2.2847 7.6927 3.0330 H 0 0 0 0 0 0 6.3652 9.7923 4.9487 H 0 0 0 0 0 0 7.5542 7.6701 4.8310 H 0 0 0 0 0 0 7.6057 5.2602 4.2546 H 0 0 0 0 0 0 5.6110 4.1637 3.3022 H 0 0 0 0 0 0 2.8577 5.7850 1.8308 H 0 0 0 0 0 0 2.3530 5.3187 3.4633 H 0 0 0 0 0 0 3.6869 1.4937 1.4815 H 0 0 0 0 0 0 1.9818 0.1096 0.3422 H 0 0 0 0 0 0 -0.9145 3.2677 0.8956 H 0 0 0 0 0 0 0.7668 4.6440 1.9812 H 0 0 0 0 0 0 -0.6274 -0.2947 0.0908 H 0 0 0 0 0 0 -0.5173 2.9571 -1.2635 H 0 0 0 0 0 0 -0.9948 4.5005 -3.4388 H 0 0 0 0 0 0 -2.7334 4.7882 -3.4942 H 0 0 0 0 0 0 -1.8421 7.8330 1.9442 H 0 0 0 0 0 0 -3.4719 7.6743 1.4433 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01305717 > 11.6685 > 0.000120819 > 1 > ZINC01305717-350 $$$$ ZINC01305718 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.5977 3.8732 1.1311 C 0 0 0 0 0 0 1.5207 4.6550 1.5858 C 0 0 0 0 0 0 0.2291 4.4518 1.0628 C 0 0 0 0 0 0 -0.0043 3.4625 0.0763 C 0 0 0 0 0 0 1.0913 2.6783 -0.3759 C 0 0 0 0 0 0 2.3826 2.8865 0.1518 C 0 0 0 0 0 0 0.8970 1.6851 -1.3560 C 0 0 0 0 0 0 -0.3834 1.4649 -1.8919 C 0 0 0 0 0 0 -1.4727 2.2369 -1.4496 C 0 0 0 0 0 0 -1.2984 3.2382 -0.4671 C 0 0 0 0 0 0 -2.4996 4.0586 -0.0084 C 0 0 0 0 0 0 -3.7113 3.6948 -0.6614 O 0 0 0 0 0 0 -4.8642 4.3698 -0.3264 C 0 0 0 0 0 0 -4.9331 5.4116 0.6311 C 0 0 0 0 0 0 -6.1605 6.0453 0.9082 C 0 0 0 0 0 0 -7.3409 5.6530 0.2372 C 0 0 0 0 0 0 -7.2710 4.6156 -0.7160 C 0 0 0 0 0 0 -6.0434 3.9828 -0.9923 C 0 0 0 0 0 0 -8.6354 6.2981 0.5074 C 0 0 0 0 0 0 -8.7605 7.2495 1.3625 N 0 0 0 0 0 0 -9.9990 7.7688 1.5295 N 0 0 0 0 0 0 -10.2818 8.8062 2.3359 C 0 0 0 0 0 0 -9.4377 9.3755 3.0271 O 0 0 0 0 0 0 -11.7400 9.2680 2.4005 C 0 0 0 0 0 0 -12.2406 9.5020 1.0109 C 0 0 0 0 0 0 -12.7559 8.5192 0.2574 N 0 0 0 0 0 0 -13.1285 8.9638 -1.0016 N 0 0 0 0 0 0 -12.8997 10.2683 -1.1559 C 0 0 0 0 0 0 -12.1906 11.0792 0.2287 S 0 0 0 0 0 0 -13.1887 10.9497 -2.3182 N 0 0 0 0 0 0 3.5884 4.0296 1.5329 H 0 0 0 0 0 0 1.6849 5.4130 2.3380 H 0 0 0 0 0 0 -0.5717 5.0710 1.4364 H 0 0 0 0 0 0 3.2148 2.2899 -0.1925 H 0 0 0 0 0 0 1.7283 1.0878 -1.7011 H 0 0 0 0 0 0 -0.5315 0.7031 -2.6434 H 0 0 0 0 0 0 -2.4485 2.0517 -1.8744 H 0 0 0 0 0 0 -2.6139 3.9209 1.0681 H 0 0 0 0 0 0 -2.2863 5.1110 -0.2025 H 0 0 0 0 0 0 -4.0603 5.7468 1.1696 H 0 0 0 0 0 0 -6.1888 6.8382 1.6429 H 0 0 0 0 0 0 -8.1578 4.2962 -1.2438 H 0 0 0 0 0 0 -6.0025 3.1896 -1.7244 H 0 0 0 0 0 0 -9.5048 5.9423 -0.0487 H 0 0 0 0 0 0 -10.7363 7.3629 0.9671 H 0 0 0 0 0 0 -12.3494 8.5118 2.8951 H 0 0 0 0 0 0 -11.8168 10.1895 2.9778 H 0 0 0 0 0 0 -13.4288 10.4126 -3.1374 H 0 0 0 0 0 0 -12.8027 11.8678 -2.4731 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01305718 > 8.99174 > 7.65083e-05 > 1 > ZINC01305718-351 $$$$ ZINC01329653 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.5213 0.3118 -1.4398 C 0 0 0 0 0 0 1.2743 1.1821 -1.5145 C 0 0 0 0 0 0 0.9756 1.7098 -2.5821 O 0 0 0 0 0 0 0.5716 1.2947 -0.3741 N 0 0 0 0 0 0 -0.6204 2.0260 -0.1151 C 0 0 0 0 0 0 -1.3320 1.7042 1.0592 C 0 0 0 0 0 0 -2.5128 2.3923 1.3970 C 0 0 0 0 0 0 -2.9982 3.4302 0.5670 C 0 0 0 0 0 0 -2.2861 3.7531 -0.6062 C 0 0 0 0 0 0 -1.1053 3.0651 -0.9440 C 0 0 0 0 0 0 -4.1869 4.1645 0.8265 N 0 0 0 0 0 0 -4.9241 4.2576 1.9472 C 0 0 0 0 0 0 -4.6657 3.6840 3.0025 O 0 0 0 0 0 0 -6.1601 5.1540 1.8792 C 0 0 0 0 0 0 -6.3626 6.0720 0.3145 S 0 0 0 0 0 0 -7.8367 7.0171 0.4976 C 0 0 0 0 0 0 -8.2741 7.8577 -0.5345 C 0 0 0 0 0 0 -9.4593 8.5914 -0.3372 C 0 0 0 0 0 0 -10.1617 8.4582 0.8814 C 0 0 0 0 0 0 -9.6187 7.5788 1.8432 C 0 0 0 0 0 0 -8.4839 6.8698 1.6669 N 0 0 0 0 0 0 -11.3999 9.2082 1.1219 C 0 0 0 0 0 0 -12.1180 9.1604 2.2656 N 0 0 0 0 0 0 -11.8881 8.6116 3.0763 H 0 0 0 0 0 0 -13.2117 9.9951 2.1202 C 0 0 0 0 0 0 -14.2912 10.3520 2.9475 C 0 0 0 0 0 0 -15.2522 11.2596 2.4577 C 0 0 0 0 0 0 -15.1242 11.7952 1.1579 C 0 0 0 0 0 0 -14.0349 11.4278 0.3381 C 0 0 0 0 0 0 -13.0623 10.5217 0.8080 C 0 0 0 0 0 0 -11.9258 10.0198 0.1996 N 0 0 0 0 0 0 2.2576 -0.7151 -1.1878 H 0 0 0 0 0 0 3.0352 0.3034 -2.4017 H 0 0 0 0 0 0 3.2131 0.6951 -0.6899 H 0 0 0 0 0 0 0.9191 0.7499 0.3979 H 0 0 0 0 0 0 -0.9862 0.9182 1.7140 H 0 0 0 0 0 0 -3.0311 2.0986 2.2969 H 0 0 0 0 0 0 -2.6333 4.5396 -1.2602 H 0 0 0 0 0 0 -0.5860 3.3598 -1.8432 H 0 0 0 0 0 0 -4.5269 4.7476 0.0749 H 0 0 0 0 0 0 -7.0428 4.5356 2.0438 H 0 0 0 0 0 0 -6.1147 5.8671 2.7027 H 0 0 0 0 0 0 -7.7172 7.9403 -1.4560 H 0 0 0 0 0 0 -9.8198 9.2476 -1.1161 H 0 0 0 0 0 0 -10.1087 7.4331 2.7945 H 0 0 0 0 0 0 -14.3879 9.9419 3.9410 H 0 0 0 0 0 0 -16.0910 11.5480 3.0776 H 0 0 0 0 0 0 -15.8646 12.4911 0.7873 H 0 0 0 0 0 0 -13.9317 11.8336 -0.6559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M END > ZINC01329653 > -46.1507 > 9.21416e-05 > 1 > ZINC01329653-352 $$$$ ZINC01329653 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.4662 0.2081 -1.4426 C 0 0 0 0 0 0 1.2123 1.0691 -1.5090 C 0 0 0 0 0 0 0.8427 1.5079 -2.5947 O 0 0 0 0 0 0 0.5809 1.2756 -0.3403 N 0 0 0 0 0 0 -0.5979 2.0256 -0.0751 C 0 0 0 0 0 0 -1.2641 1.7777 1.1429 C 0 0 0 0 0 0 -2.4304 2.4893 1.4833 C 0 0 0 0 0 0 -2.9458 3.4771 0.6110 C 0 0 0 0 0 0 -2.2763 3.7288 -0.6040 C 0 0 0 0 0 0 -1.1104 3.0177 -0.9438 C 0 0 0 0 0 0 -4.1246 4.2288 0.8661 N 0 0 0 0 0 0 -4.8337 4.3754 1.9990 C 0 0 0 0 0 0 -4.5516 3.8541 3.0742 O 0 0 0 0 0 0 -6.0718 5.2683 1.9236 C 0 0 0 0 0 0 -6.3486 6.0831 0.3135 S 0 0 0 0 0 0 -7.8166 7.0332 0.4979 C 0 0 0 0 0 0 -8.3114 7.8003 -0.5657 C 0 0 0 0 0 0 -9.4909 8.5377 -0.3646 C 0 0 0 0 0 0 -10.1415 8.4937 0.8897 C 0 0 0 0 0 0 -9.5406 7.6858 1.8823 C 0 0 0 0 0 0 -8.4155 6.9711 1.6996 N 0 0 0 0 0 0 -11.3823 9.2492 1.1515 C 0 0 0 0 0 0 -12.4359 8.8150 1.8991 N 0 0 0 0 0 0 -12.4940 7.9117 2.3543 H 0 0 0 0 0 0 -13.4190 9.8042 1.9097 C 0 0 0 0 0 0 -14.6692 9.8514 2.5194 C 0 0 0 0 0 0 -15.4243 11.0284 2.3239 C 0 0 0 0 0 0 -14.9316 12.0993 1.5485 C 0 0 0 0 0 0 -13.6620 12.0409 0.9331 C 0 0 0 0 0 0 -12.9261 10.8763 1.1312 C 0 0 0 0 0 0 2.2243 -0.7958 -1.0940 H 0 0 0 0 0 0 2.9201 0.1230 -2.4306 H 0 0 0 0 0 0 3.2012 0.6498 -0.7698 H 0 0 0 0 0 0 0.9749 0.7919 0.4504 H 0 0 0 0 0 0 -0.8944 1.0298 1.8288 H 0 0 0 0 0 0 -2.9135 2.2505 2.4184 H 0 0 0 0 0 0 -2.6444 4.4762 -1.2911 H 0 0 0 0 0 0 -0.6226 3.2563 -1.8769 H 0 0 0 0 0 0 -4.4805 4.7708 0.0924 H 0 0 0 0 0 0 -6.9441 4.6620 2.1686 H 0 0 0 0 0 0 -5.9897 6.0326 2.6967 H 0 0 0 0 0 0 -7.7941 7.8136 -1.5154 H 0 0 0 0 0 0 -9.8936 9.1273 -1.1752 H 0 0 0 0 0 0 -9.9845 7.6094 2.8641 H 0 0 0 0 0 0 -15.0646 9.0416 3.1183 H 0 0 0 0 0 0 -16.4046 11.1154 2.7784 H 0 0 0 0 0 0 -15.5447 12.9848 1.4250 H 0 0 0 0 0 0 -13.3026 12.8731 0.3423 H 0 0 0 0 0 0 -11.6637 10.4953 0.6768 N 0 3 0 0 0 0 -11.0396 11.0537 0.1074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 1 0 0 0 22 49 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC01329653 > -8.13848 > 7.61623e-05 > 1 > ZINC01329653-353 $$$$ ZINC01331350 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.5668 3.4135 -7.7349 C 0 0 0 0 0 0 -1.9893 3.7772 -6.4899 O 0 0 0 0 0 0 -2.0460 2.8710 -5.4535 C 0 0 0 0 0 0 -2.6402 1.5905 -5.5488 C 0 0 0 0 0 0 -2.6512 0.7248 -4.4394 C 0 0 0 0 0 0 -2.0702 1.1198 -3.2102 C 0 0 0 0 0 0 -1.4795 2.3984 -3.1088 C 0 0 0 0 0 0 -1.4689 3.2626 -4.2301 C 0 0 0 0 0 0 -0.9165 2.7162 -1.8442 N 0 0 0 0 0 0 -0.3602 3.8479 -1.3828 C 0 0 0 0 0 0 -0.2271 4.8784 -2.0367 O 0 0 0 0 0 0 0.1420 3.8200 0.0613 C 0 0 0 0 0 0 -0.4340 2.3930 1.0474 S 0 0 0 0 0 0 0.3502 2.7870 2.5809 C 0 0 0 0 0 0 1.1950 3.8016 2.7921 N 0 0 0 0 0 0 1.6037 3.7827 4.1188 N 0 0 0 0 0 0 1.0026 2.7477 4.7128 C 0 0 0 0 0 0 0.2014 2.1025 3.7536 N 0 0 0 0 0 0 -0.5303 0.9805 4.1567 C 0 0 0 0 0 0 -0.4787 0.5185 5.4198 N 0 0 0 0 0 0 0.2900 1.1301 6.3451 C 0 0 0 0 0 0 1.0599 2.2660 6.0394 C 0 0 0 0 0 0 0.2757 0.5332 7.6984 C 0 0 0 0 0 0 1.4229 0.5758 8.5257 C 0 0 0 0 0 0 1.4078 0.0187 9.8197 C 0 0 0 0 0 0 0.2393 -0.5915 10.3102 C 0 0 0 0 0 0 -0.9110 -0.6442 9.5026 C 0 0 0 0 0 0 -0.8896 -0.0861 8.2094 C 0 0 0 0 0 0 -1.3245 0.2971 3.3243 N 0 0 0 0 0 0 -2.0414 0.3239 -2.0811 O 0 0 0 0 0 0 -2.6244 -0.9690 -2.1549 C 0 0 0 0 0 0 -2.0787 2.5352 -8.1593 H 0 0 0 0 0 0 -3.6364 3.2229 -7.6377 H 0 0 0 0 0 0 -2.4415 4.2335 -8.4419 H 0 0 0 0 0 0 -3.0946 1.2465 -6.4649 H 0 0 0 0 0 0 -3.1144 -0.2417 -4.5609 H 0 0 0 0 0 0 -1.0187 4.2418 -4.1824 H 0 0 0 0 0 0 -0.9757 1.9668 -1.1683 H 0 0 0 0 0 0 1.2322 3.8280 0.0400 H 0 0 0 0 0 0 -0.1734 4.7422 0.5510 H 0 0 0 0 0 0 1.6707 2.7736 6.7704 H 0 0 0 0 0 0 2.3352 1.0291 8.1677 H 0 0 0 0 0 0 2.2950 0.0576 10.4354 H 0 0 0 0 0 0 0.2258 -1.0201 11.3022 H 0 0 0 0 0 0 -1.8113 -1.1126 9.8732 H 0 0 0 0 0 0 -1.7822 -0.1324 7.6019 H 0 0 0 0 0 0 -1.4455 0.5564 2.3545 H 0 0 0 0 0 0 -1.8331 -0.5086 3.6573 H 0 0 0 0 0 0 -2.1266 -1.5891 -2.9018 H 0 0 0 0 0 0 -2.5184 -1.4667 -1.1911 H 0 0 0 0 0 0 -3.6900 -0.9137 -2.3813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01331350 > -6.19445 > 7.45817e-05 > 1 > ZINC01331350-354 $$$$ ZINC01342445 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5972 3.3196 2.0088 C 0 0 0 0 0 0 -1.7462 2.4166 1.1024 C 0 0 0 0 0 0 -0.8073 1.5926 1.8539 N 0 0 0 0 0 0 -0.8793 0.2764 2.1593 C 0 0 0 0 0 0 0.1885 -0.1594 2.8321 N 0 0 0 0 0 0 1.0138 0.9287 2.9803 N 0 0 0 0 0 0 0.3852 1.9398 2.3816 C 0 0 0 0 0 0 1.0287 3.5783 2.2548 S 0 0 0 0 0 0 2.4012 3.4401 3.4533 C 0 0 0 0 0 0 3.1762 4.7373 3.6830 C 0 0 0 0 0 0 3.8590 4.8519 4.6972 O 0 0 0 0 0 0 3.0467 5.6862 2.7392 N 0 0 0 0 0 0 3.6347 6.9772 2.6608 C 0 0 0 0 0 0 3.0355 7.9094 1.7891 C 0 0 0 0 0 0 3.5721 9.2028 1.6450 C 0 0 0 0 0 0 4.7280 9.5842 2.3571 C 0 0 0 0 0 0 5.3329 8.6494 3.2303 C 0 0 0 0 0 0 4.7946 7.3565 3.3762 C 0 0 0 0 0 0 5.2003 10.9112 2.1688 N 0 0 0 0 0 0 6.3869 11.4578 2.4782 C 0 0 0 0 0 0 7.3291 10.8643 2.9996 O 0 0 0 0 0 0 6.5070 12.8852 2.1210 C 0 0 0 0 0 0 7.5495 13.7568 2.2805 C 0 0 0 0 0 0 7.1200 15.0090 1.7581 C 0 0 0 0 0 0 5.8429 14.8130 1.3151 C 0 0 0 0 0 0 5.4530 13.5251 1.5274 O 0 0 0 0 0 0 -1.9754 -0.6135 1.8029 C 0 0 0 0 0 0 -3.2860 -0.3845 2.2612 C 0 0 0 0 0 0 -4.3055 -1.2746 1.8778 C 0 0 0 0 0 0 -3.9707 -2.3658 1.0571 C 0 0 0 0 0 0 -2.7184 -2.5971 0.6195 N 0 0 0 0 0 0 -1.7422 -1.7448 0.9979 C 0 0 0 0 0 0 -3.1795 2.7413 2.7253 H 0 0 0 0 0 0 -1.9770 4.0170 2.5730 H 0 0 0 0 0 0 -3.2967 3.9108 1.4170 H 0 0 0 0 0 0 -2.3883 1.7709 0.5030 H 0 0 0 0 0 0 -1.1819 3.0227 0.3925 H 0 0 0 0 0 0 2.0047 3.1033 4.4121 H 0 0 0 0 0 0 3.1052 2.6792 3.1148 H 0 0 0 0 0 0 2.3825 5.4491 2.0173 H 0 0 0 0 0 0 2.1527 7.6432 1.2267 H 0 0 0 0 0 0 3.0880 9.8978 0.9747 H 0 0 0 0 0 0 6.2109 8.8981 3.8071 H 0 0 0 0 0 0 5.2964 6.6708 4.0424 H 0 0 0 0 0 0 4.5807 11.5529 1.6992 H 0 0 0 0 0 0 8.5037 13.5083 2.7233 H 0 0 0 0 0 0 7.6756 15.9348 1.7128 H 0 0 0 0 0 0 5.1059 15.4506 0.8473 H 0 0 0 0 0 0 -3.5082 0.4569 2.8998 H 0 0 0 0 0 0 -5.3233 -1.1321 2.2101 H 0 0 0 0 0 0 -4.7277 -3.0696 0.7438 H 0 0 0 0 0 0 -0.7502 -1.9639 0.6302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 M END > ZINC01342445 > -16.0469 > 0.000148905 > 1 > ZINC01342445-355 $$$$ ZINC01410446 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9181 1.8070 6.4615 C 0 0 0 0 0 0 -2.8800 2.8717 6.0405 C 0 0 0 0 0 0 -3.7538 3.6136 6.7843 C 0 0 0 0 0 0 -4.4376 4.4790 5.8905 C 0 0 0 0 0 0 -3.9770 4.2665 4.6159 C 0 0 0 0 0 0 -3.0128 3.2659 4.7125 N 0 0 0 0 0 0 -2.2786 2.7252 3.6378 C 0 0 0 0 0 0 -2.8425 1.7005 2.8495 C 0 0 0 0 0 0 -2.1085 1.1591 1.7745 C 0 0 0 0 0 0 -0.8152 1.6448 1.4993 C 0 0 0 0 0 0 -0.2503 2.6724 2.2809 C 0 0 0 0 0 0 -0.9856 3.2132 3.3555 C 0 0 0 0 0 0 0.0993 0.9592 0.1208 S 0 0 0 0 0 0 0.2670 -0.4858 0.3171 O 0 0 0 0 0 0 1.2451 1.8323 -0.1640 O 0 0 0 0 0 0 -0.9762 1.1547 -1.1799 N 0 0 0 0 0 0 -4.3488 4.9075 3.3085 C 0 0 0 0 0 0 -5.4694 5.4314 6.3267 C 0 0 0 0 0 0 -6.0973 6.1897 5.5014 N 0 0 0 0 0 0 -7.0292 7.0312 6.0080 N 0 0 0 0 0 0 -7.7440 7.8923 5.2688 C 0 0 0 0 0 0 -7.5864 8.0567 4.0598 O 0 0 0 0 0 0 -8.7226 8.7320 6.0368 C 0 0 0 0 0 0 -9.4464 8.2003 7.1311 C 0 0 0 0 0 0 -10.3721 9.0029 7.8275 C 0 0 0 0 0 0 -10.5871 10.3366 7.4299 C 0 0 0 0 0 0 -9.8839 10.8662 6.3316 C 0 0 0 0 0 0 -8.9598 10.0650 5.6354 C 0 0 0 0 0 0 -10.1557 12.4966 5.8404 Cl 0 0 0 0 0 0 -0.8905 2.1051 6.2526 H 0 0 0 0 0 0 -1.9975 1.6099 7.5307 H 0 0 0 0 0 0 -2.1148 0.8727 5.9351 H 0 0 0 0 0 0 -3.8871 3.5377 7.8538 H 0 0 0 0 0 0 -3.8346 1.3347 3.0722 H 0 0 0 0 0 0 -2.5229 0.3732 1.1595 H 0 0 0 0 0 0 0.7409 3.0378 2.0540 H 0 0 0 0 0 0 -0.5639 4.0009 3.9633 H 0 0 0 0 0 0 -0.9741 2.1333 -1.4583 H 0 0 0 0 0 0 -0.6544 0.5659 -1.9450 H 0 0 0 0 0 0 -5.3818 4.6751 3.0493 H 0 0 0 0 0 0 -4.2636 5.9924 3.3759 H 0 0 0 0 0 0 -3.7182 4.5853 2.4814 H 0 0 0 0 0 0 -5.6913 5.4753 7.3941 H 0 0 0 0 0 0 -7.1710 7.0001 7.0044 H 0 0 0 0 0 0 -9.3120 7.1719 7.4350 H 0 0 0 0 0 0 -10.9248 8.5951 8.6617 H 0 0 0 0 0 0 -11.2976 10.9540 7.9599 H 0 0 0 0 0 0 -8.4287 10.4758 4.7878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC01410446 > -6.06705 > 0.000149289 > 1 > ZINC01410446-356 $$$$ ZINC01410928 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.7960 -0.2934 0.9553 C 0 0 0 0 0 0 1.0340 1.0435 1.3308 C 0 0 0 0 0 0 1.3697 2.0095 0.3524 C 0 0 0 0 0 0 1.4434 1.6171 -1.0004 C 0 0 0 0 0 0 1.2075 0.2795 -1.3737 C 0 0 0 0 0 0 0.8955 -0.6905 -0.3944 C 0 0 0 0 0 0 0.6289 -2.1174 -0.7734 C 0 0 0 0 0 0 -0.1640 -2.8207 -0.1595 O 0 0 0 0 0 0 1.3570 -2.6008 -1.7713 N 0 0 0 0 0 0 1.6147 3.3789 0.6356 N 0 0 0 0 0 0 1.8232 4.0021 1.8060 C 0 0 0 0 0 0 1.8194 3.4595 2.9083 O 0 0 0 0 0 0 2.0968 5.5045 1.7182 C 0 0 0 0 0 0 3.2332 5.8695 0.8455 N 0 0 2 0 0 0 4.5485 6.1559 1.4604 C 0 0 0 0 0 0 5.0443 4.9880 2.3393 C 0 0 0 0 0 0 6.4354 5.2918 2.9182 C 0 0 0 0 0 0 6.4359 6.6143 3.7038 C 0 0 0 0 0 0 5.9251 7.7795 2.8392 C 0 0 0 0 0 0 4.5336 7.4770 2.2598 C 0 0 0 0 0 0 2.9540 6.1907 -0.8296 S 0 0 0 0 0 0 4.2100 5.9410 -1.5491 O 0 0 0 0 0 0 1.7254 5.4730 -1.2019 O 0 0 0 0 0 0 2.6187 7.9510 -0.8453 C 0 0 0 0 0 0 1.3163 8.4163 -0.5760 C 0 0 0 0 0 0 1.0575 9.8024 -0.5777 C 0 0 0 0 0 0 2.0980 10.7137 -0.8504 C 0 0 0 0 0 0 3.3980 10.2429 -1.1252 C 0 0 0 0 0 0 3.6606 8.8576 -1.1253 C 0 0 0 0 0 0 1.7798 12.4076 -0.8481 Cl 0 0 0 0 0 0 0.5347 -1.0216 1.7107 H 0 0 0 0 0 0 0.9432 1.3012 2.3749 H 0 0 0 0 0 0 1.6806 2.3441 -1.7646 H 0 0 0 0 0 0 1.2539 0.0108 -2.4185 H 0 0 0 0 0 0 2.0520 -2.0195 -2.2073 H 0 0 0 0 0 0 1.2246 -3.5655 -2.0253 H 0 0 0 0 0 0 1.6867 3.9920 -0.1718 H 0 0 0 0 0 0 1.1912 5.9930 1.3591 H 0 0 0 0 0 0 2.2523 5.8824 2.7275 H 0 0 0 0 0 0 5.2748 6.2717 0.6544 H 0 0 0 0 0 0 4.3565 4.8005 3.1645 H 0 0 0 0 0 0 5.0821 4.0682 1.7536 H 0 0 0 0 0 0 7.1650 5.3439 2.1089 H 0 0 0 0 0 0 6.7531 4.4736 3.5657 H 0 0 0 0 0 0 7.4419 6.8313 4.0652 H 0 0 0 0 0 0 5.8074 6.5123 4.5900 H 0 0 0 0 0 0 6.6277 7.9666 2.0259 H 0 0 0 0 0 0 5.8904 8.6944 3.4319 H 0 0 0 0 0 0 4.2187 8.3050 1.6256 H 0 0 0 0 0 0 3.8172 7.4284 3.0795 H 0 0 0 0 0 0 0.5249 7.7095 -0.3742 H 0 0 0 0 0 0 0.0620 10.1691 -0.3726 H 0 0 0 0 0 0 4.1912 10.9454 -1.3369 H 0 0 0 0 0 0 4.6532 8.4853 -1.3346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01410928 > -44.4355 > 9.07069e-05 > 1 > 14_R_21_15_13 > 14_R_21_15_13 > ZINC01410928-357 $$$$ ZINC01420929 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.5015 1.1365 3.4789 C 0 0 0 0 0 0 -5.1360 1.9688 2.2366 C 0 0 1 0 0 0 -5.3116 3.0112 2.5025 H 0 0 0 0 0 0 -3.6529 1.8209 1.8573 C 0 0 0 0 0 0 -2.9819 0.9060 2.3349 O 0 0 0 0 0 0 -3.1646 2.7460 1.0152 N 0 0 0 0 0 0 -1.8504 2.8682 0.4820 C 0 0 0 0 0 0 -1.0481 1.7294 0.2293 C 0 0 0 0 0 0 0.2281 1.8631 -0.3461 C 0 0 0 0 0 0 0.7164 3.1355 -0.6894 C 0 0 0 0 0 0 -0.0709 4.2799 -0.4558 C 0 0 0 0 0 0 -1.3579 4.1547 0.1332 C 0 0 0 0 0 0 -2.1153 5.3286 0.3658 C 0 0 0 0 0 0 -1.6127 6.5933 0.0058 C 0 0 0 0 0 0 -0.3411 6.7049 -0.5844 C 0 0 0 0 0 0 0.4296 5.5500 -0.8115 C 0 0 0 0 0 0 -6.2350 1.5224 0.8530 S 0 0 0 0 0 0 -6.3234 3.0601 -0.1466 C 0 0 0 0 0 0 -5.7061 4.1518 0.2000 N 0 0 0 0 0 0 -5.8250 5.3064 -0.5765 C 0 0 0 0 0 0 -5.2602 6.3514 -0.2633 O 0 0 0 0 0 0 -6.6524 5.2254 -1.7779 C 0 0 0 0 0 0 -7.2698 4.0763 -2.1177 C 0 0 0 0 0 0 -7.1150 2.9415 -1.3124 N 0 0 0 0 0 0 -7.7911 1.6946 -1.6957 C 0 0 0 0 0 0 -9.1529 1.5281 -0.9993 C 0 0 0 0 0 0 -9.8393 0.2412 -1.4108 C 0 0 0 0 0 0 -10.8774 0.2596 -2.3661 C 0 0 0 0 0 0 -11.5067 -0.9412 -2.7482 C 0 0 0 0 0 0 -11.1002 -2.1631 -2.1778 C 0 0 0 0 0 0 -10.0642 -2.1841 -1.2241 C 0 0 0 0 0 0 -9.4348 -0.9841 -0.8408 C 0 0 0 0 0 0 -8.0486 4.0879 -3.2634 N 0 0 0 0 0 0 -5.3982 0.0683 3.2837 H 0 0 0 0 0 0 -4.8551 1.3818 4.3225 H 0 0 0 0 0 0 -6.5306 1.3217 3.7858 H 0 0 0 0 0 0 -3.8187 3.4726 0.7501 H 0 0 0 0 0 0 -1.4030 0.7364 0.4630 H 0 0 0 0 0 0 0.8295 0.9848 -0.5292 H 0 0 0 0 0 0 1.6966 3.2272 -1.1344 H 0 0 0 0 0 0 -3.0877 5.2844 0.8301 H 0 0 0 0 0 0 -2.2061 7.4781 0.1867 H 0 0 0 0 0 0 0.0450 7.6759 -0.8588 H 0 0 0 0 0 0 1.4076 5.6440 -1.2607 H 0 0 0 0 0 0 -6.7602 6.1143 -2.3822 H 0 0 0 0 0 0 -7.9326 1.6573 -2.7746 H 0 0 0 0 0 0 -7.1541 0.8334 -1.4961 H 0 0 0 0 0 0 -9.0395 1.5293 0.0849 H 0 0 0 0 0 0 -9.7970 2.3762 -1.2350 H 0 0 0 0 0 0 -11.1974 1.1920 -2.8081 H 0 0 0 0 0 0 -12.3027 -0.9256 -3.4786 H 0 0 0 0 0 0 -11.5833 -3.0840 -2.4708 H 0 0 0 0 0 0 -9.7520 -3.1210 -0.7858 H 0 0 0 0 0 0 -8.6395 -1.0073 -0.1089 H 0 0 0 0 0 0 -8.1091 4.8977 -3.8644 H 0 0 0 0 0 0 -8.5036 3.2556 -3.6100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01420929 > 2_S_17_4_1_3 > 12.8184 > 8.159e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC01420929-358 $$$$ ZINC01420930 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.1805 1.0921 2.4971 C 0 0 0 0 0 0 2.0230 1.4412 1.5441 C 0 0 2 0 0 0 2.4045 2.2009 0.8620 H 0 0 0 0 0 0 0.8186 2.0440 2.2908 C 0 0 0 0 0 0 0.7762 2.0152 3.5208 O 0 0 0 0 0 0 -0.1494 2.5796 1.5286 N 0 0 0 0 0 0 -1.3836 3.1475 1.9504 C 0 0 0 0 0 0 -1.4444 3.9703 3.0998 C 0 0 0 0 0 0 -2.6538 4.5749 3.4865 C 0 0 0 0 0 0 -3.8170 4.3737 2.7235 C 0 0 0 0 0 0 -3.7751 3.5628 1.5721 C 0 0 0 0 0 0 -2.5591 2.9427 1.1778 C 0 0 0 0 0 0 -2.5607 2.1207 0.0248 C 0 0 0 0 0 0 -3.7357 1.9312 -0.7264 C 0 0 0 0 0 0 -4.9312 2.5581 -0.3324 C 0 0 0 0 0 0 -4.9508 3.3703 0.8165 C 0 0 0 0 0 0 1.5541 -0.0370 0.5823 S 0 0 0 0 0 0 0.8461 0.6648 -0.9574 C 0 0 0 0 0 0 0.9191 1.9327 -1.2347 N 0 0 0 0 0 0 0.3855 2.4303 -2.4244 C 0 0 0 0 0 0 0.4390 3.6253 -2.7019 O 0 0 0 0 0 0 -0.2499 1.4702 -3.3244 C 0 0 0 0 0 0 -0.3313 0.1640 -2.9990 C 0 0 0 0 0 0 0.2002 -0.2828 -1.7827 N 0 0 0 0 0 0 -0.0675 -1.6593 -1.3448 C 0 0 0 0 0 0 -1.3021 -1.7469 -0.4300 C 0 0 0 0 0 0 -1.5709 -3.1710 0.0107 C 0 0 0 0 0 0 -2.5107 -3.9651 -0.6795 C 0 0 0 0 0 0 -2.7517 -5.2908 -0.2690 C 0 0 0 0 0 0 -2.0543 -5.8261 0.8313 C 0 0 0 0 0 0 -1.1158 -5.0351 1.5219 C 0 0 0 0 0 0 -0.8741 -3.7095 1.1125 C 0 0 0 0 0 0 -0.9660 -0.6756 -3.8994 N 0 0 0 0 0 0 3.4863 1.9607 3.0817 H 0 0 0 0 0 0 2.8928 0.3072 3.1977 H 0 0 0 0 0 0 4.0519 0.7432 1.9437 H 0 0 0 0 0 0 -0.0173 2.4827 0.5292 H 0 0 0 0 0 0 -0.5605 4.1516 3.6944 H 0 0 0 0 0 0 -2.6855 5.1975 4.3686 H 0 0 0 0 0 0 -4.7406 4.8445 3.0276 H 0 0 0 0 0 0 -1.6694 1.6120 -0.2973 H 0 0 0 0 0 0 -3.7177 1.3006 -1.6037 H 0 0 0 0 0 0 -5.8345 2.4128 -0.9071 H 0 0 0 0 0 0 -5.8743 3.8440 1.1163 H 0 0 0 0 0 0 -0.6595 1.8391 -4.2535 H 0 0 0 0 0 0 -0.2140 -2.3118 -2.2036 H 0 0 0 0 0 0 0.8039 -2.0859 -0.8492 H 0 0 0 0 0 0 -1.1768 -1.1253 0.4573 H 0 0 0 0 0 0 -2.1791 -1.3564 -0.9481 H 0 0 0 0 0 0 -3.0518 -3.5618 -1.5232 H 0 0 0 0 0 0 -3.4734 -5.8973 -0.7967 H 0 0 0 0 0 0 -2.2405 -6.8424 1.1473 H 0 0 0 0 0 0 -0.5818 -5.4442 2.3675 H 0 0 0 0 0 0 -0.1529 -3.1076 1.6474 H 0 0 0 0 0 0 -1.2475 -0.3555 -4.8155 H 0 0 0 0 0 0 -0.9653 -1.6783 -3.7783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01420930 > 2_R_17_4_1_3 > 12.5657 > 8.14233e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC01420930-359 $$$$ ZINC01421671 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.2934 20.7207 -0.0095 C 0 0 0 0 0 0 2.7421 20.0143 -1.1566 O 0 0 0 0 0 0 2.7242 18.6374 -1.1202 C 0 0 0 0 0 0 3.1901 17.9631 -2.2649 C 0 0 0 0 0 0 3.2089 16.5558 -2.3173 C 0 0 0 0 0 0 2.7572 15.7893 -1.2203 C 0 0 0 0 0 0 2.2895 16.4644 -0.0676 C 0 0 0 0 0 0 2.2726 17.8727 -0.0169 C 0 0 0 0 0 0 2.7893 14.3006 -1.3074 C 0 0 0 0 0 0 3.2417 13.6843 -2.2750 O 0 0 0 0 0 0 2.2688 13.6934 -0.2124 O 0 0 0 0 0 0 2.2161 12.3208 -0.1603 C 0 0 0 0 0 0 0.9696 11.7094 -0.4115 C 0 0 0 0 0 0 0.8366 10.3096 -0.3844 C 0 0 0 0 0 0 1.9521 9.4941 -0.0958 C 0 0 0 0 0 0 3.1925 10.1054 0.1786 C 0 0 0 0 0 0 3.3425 11.5125 0.1659 C 0 0 0 0 0 0 4.6639 12.0869 0.4962 N 0 3 0 0 0 0 5.6542 11.3953 0.2796 O 0 0 0 0 0 0 4.7145 13.2001 1.0077 O 0 5 0 0 0 0 1.8499 8.0260 -0.0682 C 0 0 0 0 0 0 0.7369 7.4187 -0.2752 N 0 0 0 0 0 0 0.7449 6.0643 -0.2332 N 0 0 0 0 0 0 -0.3452 5.2995 -0.3978 C 0 0 0 0 0 0 -1.4832 5.7469 -0.5353 O 0 0 0 0 0 0 -0.1058 3.8205 -0.3112 C 0 0 0 0 0 0 1.0803 3.2375 -0.8187 C 0 0 0 0 0 0 1.2779 1.8449 -0.7357 C 0 0 0 0 0 0 0.2901 1.0264 -0.1564 C 0 0 0 0 0 0 -0.9000 1.5968 0.3308 C 0 0 0 0 0 0 -1.0991 2.9884 0.2495 C 0 0 0 0 0 0 -1.8554 0.7940 0.8780 O 0 0 0 0 0 0 2.3756 21.7921 -0.1921 H 0 0 0 0 0 0 1.2470 20.5030 0.2085 H 0 0 0 0 0 0 2.9020 20.4880 0.8653 H 0 0 0 0 0 0 3.5388 18.5348 -3.1126 H 0 0 0 0 0 0 3.5742 16.0666 -3.2096 H 0 0 0 0 0 0 1.9424 15.9140 0.7948 H 0 0 0 0 0 0 1.9088 18.3429 0.8837 H 0 0 0 0 0 0 0.1076 12.3193 -0.6417 H 0 0 0 0 0 0 -0.1286 9.8673 -0.5925 H 0 0 0 0 0 0 4.0498 9.4910 0.4146 H 0 0 0 0 0 0 2.7575 7.4554 0.1370 H 0 0 0 0 0 0 1.6314 5.6189 -0.0586 H 0 0 0 0 0 0 1.8397 3.8458 -1.2885 H 0 0 0 0 0 0 2.1827 1.3997 -1.1233 H 0 0 0 0 0 0 0.4391 -0.0420 -0.0949 H 0 0 0 0 0 0 -2.0134 3.4335 0.6168 H 0 0 0 0 0 0 -2.6399 1.2583 1.1263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01421671 > 29.0459 > 6.15698e-05 > 1 > ZINC01421671-360 $$$$ ZINC01426269 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.1429 -2.8300 -0.1307 C 0 0 0 0 0 0 1.3340 -1.9849 -0.1075 N 0 0 0 0 0 0 2.6153 -2.6861 -0.1350 C 0 0 0 0 0 0 1.2515 -0.5945 -0.0602 C 0 0 0 0 0 0 2.4020 0.0592 -0.0079 N 0 0 0 0 0 0 2.2379 1.3751 0.0318 C 0 0 0 0 0 0 1.0924 2.0482 0.0251 N 0 0 0 0 0 0 0.0585 1.2410 -0.0226 C 0 0 0 0 0 0 0.0315 -0.0711 -0.0731 N 0 0 0 0 0 0 -1.1523 1.8558 -0.0252 N 0 0 0 0 0 0 3.5009 2.2039 0.0317 C 0 0 0 0 0 0 4.0134 2.5179 -1.6832 S 0 0 0 0 0 0 5.4834 3.4227 -1.3460 C 0 0 0 0 0 0 5.9376 3.7412 -0.1273 N 0 0 0 0 0 0 7.1136 4.4555 -0.3219 N 0 0 0 0 0 0 7.2900 4.5185 -1.6457 C 0 0 0 0 0 0 6.2998 3.8919 -2.3026 N 0 0 0 0 0 0 6.1496 3.7495 -3.6987 C 0 0 0 0 0 0 6.3752 2.4968 -4.3080 C 0 0 0 0 0 0 6.2315 2.3555 -5.7020 C 0 0 0 0 0 0 5.8650 3.4647 -6.4892 C 0 0 0 0 0 0 5.6411 4.7161 -5.8823 C 0 0 0 0 0 0 5.7824 4.8595 -4.4885 C 0 0 0 0 0 0 8.4415 5.2107 -2.3038 C 0 0 0 0 0 0 8.2677 6.7352 -2.3264 C 0 0 0 0 0 0 9.4215 7.4321 -3.0268 C 0 0 0 0 0 0 10.4625 8.0000 -2.2624 C 0 0 0 0 0 0 11.5399 8.6451 -2.8993 C 0 0 0 0 0 0 11.5813 8.7238 -4.3042 C 0 0 0 0 0 0 10.5464 8.1567 -5.0725 C 0 0 0 0 0 0 9.4669 7.5106 -4.4370 C 0 0 0 0 0 0 8.4714 6.9570 -5.1886 O 0 0 0 0 0 0 -0.4353 -2.6327 -1.0340 H 0 0 0 0 0 0 0.3775 -3.8936 -0.1029 H 0 0 0 0 0 0 -0.4915 -2.6045 0.7274 H 0 0 0 0 0 0 3.2171 -2.3311 -0.9726 H 0 0 0 0 0 0 3.1690 -2.4847 0.7827 H 0 0 0 0 0 0 2.5055 -3.7653 -0.2356 H 0 0 0 0 0 0 -1.9352 1.2952 -0.3152 H 0 0 0 0 0 0 -1.1515 2.8371 -0.2454 H 0 0 0 0 0 0 3.3294 3.1485 0.5495 H 0 0 0 0 0 0 4.2898 1.6741 0.5670 H 0 0 0 0 0 0 6.6536 1.6417 -3.7087 H 0 0 0 0 0 0 6.4002 1.3948 -6.1667 H 0 0 0 0 0 0 5.7533 3.3549 -7.5585 H 0 0 0 0 0 0 5.3600 5.5679 -6.4843 H 0 0 0 0 0 0 5.6100 5.8232 -4.0316 H 0 0 0 0 0 0 9.3514 4.9513 -1.7621 H 0 0 0 0 0 0 8.5718 4.8298 -3.3168 H 0 0 0 0 0 0 7.3368 7.0013 -2.8271 H 0 0 0 0 0 0 8.1774 7.1117 -1.3067 H 0 0 0 0 0 0 10.4387 7.9425 -1.1836 H 0 0 0 0 0 0 12.3343 9.0793 -2.3090 H 0 0 0 0 0 0 12.4078 9.2189 -4.7927 H 0 0 0 0 0 0 10.5932 8.2239 -6.1493 H 0 0 0 0 0 0 8.6101 7.0480 -6.1184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 M END > ZINC01426269 > -219.838 > 4.7626e-05 > 1 > ZINC01426269-361 $$$$ ZINC01432407 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.5314 4.2491 2.3263 C 0 0 0 0 0 0 3.5547 3.5174 0.9738 C 0 0 0 0 0 0 4.7983 3.8364 0.1118 C 0 0 1 0 0 0 5.6668 3.6891 0.7544 H 0 0 0 0 0 0 4.9378 2.8722 -1.0806 C 0 0 0 0 0 0 3.9526 2.2560 -1.4859 O 0 0 0 0 0 0 6.1718 2.7848 -1.6052 N 0 0 0 0 0 0 6.6609 1.9909 -2.6672 C 0 0 0 0 0 0 7.9953 2.2536 -3.0422 C 0 0 0 0 0 0 8.5821 1.5139 -4.0854 C 0 0 0 0 0 0 7.8201 0.5260 -4.7281 C 0 0 0 0 0 0 6.5002 0.3229 -4.2913 C 0 0 0 0 0 0 5.9425 1.0317 -3.2898 N 0 0 0 0 0 0 8.4891 -0.4097 -6.0142 Cl 0 0 0 0 0 0 4.7671 5.5795 -0.4291 S 0 0 0 0 0 0 6.5416 6.0099 -0.6193 C 0 0 0 0 0 0 7.4891 5.1294 -0.4790 N 0 0 0 0 0 0 8.8255 5.4977 -0.6384 C 0 0 0 0 0 0 9.7297 4.6713 -0.5478 O 0 0 0 0 0 0 9.1045 6.9028 -0.9256 C 0 0 0 0 0 0 8.1014 7.7930 -1.0658 C 0 0 0 0 0 0 6.7735 7.3678 -0.9373 N 0 0 0 0 0 0 5.6889 8.3460 -1.0966 C 0 0 0 0 0 0 5.2266 8.9330 0.2487 C 0 0 0 0 0 0 4.1051 9.9356 0.0670 C 0 0 0 0 0 0 4.3715 11.3205 0.1073 C 0 0 0 0 0 0 3.3245 12.2463 -0.0682 C 0 0 0 0 0 0 2.0094 11.7911 -0.2848 C 0 0 0 0 0 0 1.7409 10.4093 -0.3253 C 0 0 0 0 0 0 2.7868 9.4827 -0.1494 C 0 0 0 0 0 0 8.4500 9.1086 -1.3240 N 0 0 0 0 0 0 2.6534 3.9605 2.9048 H 0 0 0 0 0 0 4.4126 4.0096 2.9221 H 0 0 0 0 0 0 3.4963 5.3313 2.1987 H 0 0 0 0 0 0 2.6499 3.7581 0.4134 H 0 0 0 0 0 0 3.5092 2.4433 1.1629 H 0 0 0 0 0 0 6.8413 3.4229 -1.1920 H 0 0 0 0 0 0 8.5771 3.0145 -2.5425 H 0 0 0 0 0 0 9.6018 1.7021 -4.3871 H 0 0 0 0 0 0 5.8760 -0.4274 -4.7539 H 0 0 0 0 0 0 10.1364 7.2091 -1.0179 H 0 0 0 0 0 0 6.0029 9.1559 -1.7533 H 0 0 0 0 0 0 4.8465 7.9037 -1.6277 H 0 0 0 0 0 0 4.8818 8.1465 0.9203 H 0 0 0 0 0 0 6.0662 9.4124 0.7536 H 0 0 0 0 0 0 5.3765 11.6798 0.2746 H 0 0 0 0 0 0 3.5293 13.3066 -0.0355 H 0 0 0 0 0 0 1.2064 12.5014 -0.4190 H 0 0 0 0 0 0 0.7322 10.0593 -0.4911 H 0 0 0 0 0 0 2.5737 8.4234 -0.1827 H 0 0 0 0 0 0 9.4102 9.4012 -1.4389 H 0 0 0 0 0 0 7.7570 9.8300 -1.4641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01432407 > 3_S_15_5_2_4 > -16.4234 > 0.000111631 > 1 > 3_S_15_5_2_4 > 3_S_15_5_2_4 > ZINC01432407-362 $$$$ ZINC01432408 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.7362 -6.4117 -3.9149 C 0 0 0 0 0 0 2.8900 -6.6796 -2.4084 C 0 0 0 0 0 0 4.1038 -5.9673 -1.7676 C 0 0 2 0 0 0 4.9658 -6.1984 -2.3942 H 0 0 0 0 0 0 4.4027 -6.4985 -0.3537 C 0 0 0 0 0 0 3.5123 -7.0518 0.2910 O 0 0 0 0 0 0 5.6590 -6.2995 0.0796 N 0 0 0 0 0 0 6.2784 -6.6723 1.2940 C 0 0 0 0 0 0 7.5896 -6.1819 1.4694 C 0 0 0 0 0 0 8.2987 -6.4995 2.6425 C 0 0 0 0 0 0 7.6796 -7.3027 3.6126 C 0 0 0 0 0 0 6.3736 -7.7547 3.3592 C 0 0 0 0 0 0 5.6985 -7.4504 2.2331 N 0 0 0 0 0 0 8.5026 -7.7215 5.0701 Cl 0 0 0 0 0 0 3.8555 -4.1588 -1.7680 S 0 0 0 0 0 0 5.5626 -3.4830 -1.7908 C 0 0 0 0 0 0 6.6135 -4.2495 -1.7638 N 0 0 0 0 0 0 7.8938 -3.6951 -1.7803 C 0 0 0 0 0 0 8.8962 -4.4038 -1.7377 O 0 0 0 0 0 0 7.9936 -2.2384 -1.8306 C 0 0 0 0 0 0 6.8865 -1.4690 -1.8534 C 0 0 0 0 0 0 5.6223 -2.0711 -1.8354 N 0 0 0 0 0 0 4.4232 -1.2219 -1.8193 C 0 0 0 0 0 0 3.8955 -0.9804 -0.3945 C 0 0 0 0 0 0 2.6601 -0.1032 -0.3978 C 0 0 0 0 0 0 1.3964 -0.6704 -0.6646 C 0 0 0 0 0 0 0.2456 0.1411 -0.6757 C 0 0 0 0 0 0 0.3543 1.5218 -0.4203 C 0 0 0 0 0 0 1.6146 2.0908 -0.1532 C 0 0 0 0 0 0 2.7665 1.2801 -0.1420 C 0 0 0 0 0 0 7.0680 -0.0959 -1.8810 N 0 0 0 0 0 0 1.8869 -6.9630 -4.3191 H 0 0 0 0 0 0 2.5668 -5.3545 -4.1206 H 0 0 0 0 0 0 3.6243 -6.7228 -4.4656 H 0 0 0 0 0 0 2.9794 -7.7570 -2.2581 H 0 0 0 0 0 0 1.9767 -6.3831 -1.8901 H 0 0 0 0 0 0 6.2324 -5.7575 -0.5553 H 0 0 0 0 0 0 8.0612 -5.5652 0.7182 H 0 0 0 0 0 0 9.3027 -6.1320 2.7947 H 0 0 0 0 0 0 5.8572 -8.3769 4.0753 H 0 0 0 0 0 0 8.9787 -1.7952 -1.8407 H 0 0 0 0 0 0 3.6401 -1.6465 -2.4466 H 0 0 0 0 0 0 4.6303 -0.2631 -2.2918 H 0 0 0 0 0 0 4.6701 -0.5145 0.2161 H 0 0 0 0 0 0 3.6520 -1.9228 0.0968 H 0 0 0 0 0 0 1.3059 -1.7297 -0.8610 H 0 0 0 0 0 0 -0.7212 -0.2966 -0.8788 H 0 0 0 0 0 0 -0.5294 2.1434 -0.4273 H 0 0 0 0 0 0 1.6968 3.1496 0.0451 H 0 0 0 0 0 0 3.7285 1.7252 0.0662 H 0 0 0 0 0 0 6.2906 0.5467 -1.9346 H 0 0 0 0 0 0 7.9840 0.3267 -1.9364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01432408 > 3_R_15_5_2_4 > -16.3751 > 9.14715e-05 > 1 > 3_R_15_5_2_4 > 3_R_15_5_2_4 > ZINC01432408-363 $$$$ ZINC01434171 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1496 3.0980 -1.4883 C 0 0 0 0 0 0 0.5612 4.4428 -1.4367 C 0 0 0 0 0 0 -0.3807 5.4546 -1.1700 C 0 0 0 0 0 0 -1.7337 5.1296 -0.9515 C 0 0 0 0 0 0 -2.1542 3.7785 -0.9939 C 0 0 0 0 0 0 -1.2025 2.7677 -1.2702 C 0 0 0 0 0 0 -3.5950 3.4143 -0.7837 C 0 0 0 0 0 0 -4.4943 4.0058 -1.3770 O 0 0 0 0 0 0 -3.7848 2.3962 0.0741 N 0 0 0 0 0 0 -5.0079 1.8038 0.4832 C 0 0 0 0 0 0 -4.9823 0.4493 0.8764 C 0 0 0 0 0 0 -6.1587 -0.1875 1.3141 C 0 0 0 0 0 0 -7.3701 0.5277 1.3688 C 0 0 0 0 0 0 -7.4097 1.8879 0.9855 C 0 0 0 0 0 0 -6.2238 2.5234 0.5594 C 0 0 0 0 0 0 -8.6832 2.6755 1.0707 C 0 0 0 0 0 0 -8.6868 3.8423 1.4588 O 0 0 0 0 0 0 -9.7790 2.0286 0.6469 N 0 0 0 0 0 0 -11.0222 2.5658 0.6521 N 0 0 0 0 0 0 -11.9833 1.8569 0.1770 C 0 0 0 0 0 0 -13.3845 2.3277 0.1259 C 0 0 0 0 0 0 -14.3431 1.4383 -0.4112 C 0 0 0 0 0 0 -15.7006 1.8009 -0.4975 C 0 0 0 0 0 0 -16.1212 3.0632 -0.0467 C 0 0 0 0 0 0 -15.1803 3.9622 0.4905 C 0 0 0 0 0 0 -13.8190 3.6065 0.5802 C 0 0 0 0 0 0 -12.9634 4.5314 1.1120 O 0 0 0 0 0 0 -17.4390 3.4025 -0.1358 O 0 0 0 0 0 0 -2.6065 6.1278 -0.6759 F 0 0 0 0 0 0 0.8703 2.3215 -1.7040 H 0 0 0 0 0 0 1.5966 4.7009 -1.6062 H 0 0 0 0 0 0 -0.0706 6.4885 -1.1301 H 0 0 0 0 0 0 -1.5084 1.7335 -1.3365 H 0 0 0 0 0 0 -2.9420 1.9791 0.4322 H 0 0 0 0 0 0 -4.0619 -0.1152 0.8424 H 0 0 0 0 0 0 -6.1291 -1.2243 1.6169 H 0 0 0 0 0 0 -8.2596 0.0318 1.7303 H 0 0 0 0 0 0 -6.2656 3.5725 0.2978 H 0 0 0 0 0 0 -9.6840 1.0946 0.2810 H 0 0 0 0 0 0 -11.7766 0.8585 -0.2122 H 0 0 0 0 0 0 -14.0467 0.4619 -0.7652 H 0 0 0 0 0 0 -16.4217 1.1101 -0.9106 H 0 0 0 0 0 0 -15.4892 4.9362 0.8403 H 0 0 0 0 0 0 -12.0615 4.2228 1.1238 H 0 0 0 0 0 0 -17.6304 4.2716 0.1833 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01434171 > 34.2644 > 0.000100897 > 1 > ZINC01434171-364 $$$$ ZINC01435828 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 5.5846 4.5096 -9.7411 C 0 0 0 0 0 0 5.2124 5.1181 -8.5278 C 0 0 0 0 0 0 3.9707 4.8126 -7.9379 C 0 0 0 0 0 0 3.0898 3.8973 -8.5522 C 0 0 0 0 0 0 3.4751 3.2863 -9.7660 C 0 0 0 0 0 0 4.7150 3.5920 -10.3598 C 0 0 0 0 0 0 1.7981 3.5908 -7.9439 C 0 0 0 0 0 0 1.4293 3.0741 -6.7270 C 0 0 0 0 0 0 0.0308 2.9845 -6.6976 N 0 0 0 0 0 0 -0.4525 3.4297 -7.8125 N 0 0 0 0 0 0 0.5897 3.8070 -8.5917 N 0 0 0 0 0 0 0.3456 4.3603 -9.8704 C 0 0 0 0 0 0 -0.5670 3.7956 -10.8125 C 0 0 0 0 0 0 -0.5971 4.5141 -11.9025 N 0 0 0 0 0 0 0.3104 5.5590 -11.6631 O 0 0 0 0 0 0 0.8843 5.4385 -10.3863 N 0 0 0 0 0 0 -1.3455 2.6346 -10.6868 N 0 0 0 0 0 0 2.3105 2.6453 -5.5957 C 0 0 0 0 0 0 3.5396 2.6717 -5.6381 O 0 0 0 0 0 0 1.6106 2.2369 -4.5290 N 0 0 0 0 0 0 2.1443 1.8080 -3.3585 N 0 0 0 0 0 0 1.3713 1.4412 -2.3953 C 0 0 0 0 0 0 1.9980 0.9736 -1.1081 C 0 0 0 0 0 0 1.4030 1.7344 0.0928 C 0 0 0 0 0 0 -0.1393 1.6715 0.1144 C 0 0 2 0 0 0 -0.7181 2.1904 -1.2195 C 0 0 0 0 0 0 -0.1466 1.4376 -2.4370 C 0 0 0 0 0 0 -0.7249 2.4064 1.3125 C 0 0 0 0 0 0 -0.5181 3.7940 1.4785 C 0 0 0 0 0 0 -1.0637 4.4669 2.5889 C 0 0 0 0 0 0 -1.8200 3.7576 3.5411 C 0 0 0 0 0 0 -2.0299 2.3746 3.3818 C 0 0 0 0 0 0 -1.4843 1.7014 2.2714 C 0 0 0 0 0 0 6.5378 4.7429 -10.1932 H 0 0 0 0 0 0 5.8801 5.8169 -8.0454 H 0 0 0 0 0 0 3.6987 5.2804 -7.0027 H 0 0 0 0 0 0 2.8207 2.5755 -10.2486 H 0 0 0 0 0 0 5.0005 3.1202 -11.2886 H 0 0 0 0 0 0 -1.3441 2.0752 -9.8465 H 0 0 0 0 0 0 -1.9574 2.3506 -11.4370 H 0 0 0 0 0 0 0.6041 2.2581 -4.6032 H 0 0 0 0 0 0 3.0815 1.1023 -1.1330 H 0 0 0 0 0 0 1.8177 -0.0951 -0.9901 H 0 0 0 0 0 0 1.7351 2.7728 0.0548 H 0 0 0 0 0 0 1.8029 1.3221 1.0199 H 0 0 0 0 0 0 -0.4213 0.6211 0.2069 H 0 0 0 0 0 0 -1.8047 2.0971 -1.2097 H 0 0 0 0 0 0 -0.5061 3.2550 -1.3280 H 0 0 0 0 0 0 -0.5563 1.8714 -3.3478 H 0 0 0 0 0 0 -0.4944 0.4043 -2.4144 H 0 0 0 0 0 0 0.0606 4.3505 0.7559 H 0 0 0 0 0 0 -0.9012 5.5281 2.7103 H 0 0 0 0 0 0 -2.2381 4.2737 4.3932 H 0 0 0 0 0 0 -2.6097 1.8294 4.1124 H 0 0 0 0 0 0 -1.6536 0.6399 2.1629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01435828 > 40.1731 > 9.31819e-05 > 1 > 25_R_28_26_24_46 > 25_R_28_26_24_46 > ZINC01435828-365 $$$$ ZINC01440819 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1928 8.7027 0.8132 C 0 0 0 0 0 0 0.4312 9.5117 1.6767 C 0 0 0 0 0 0 -0.8139 9.0555 2.1496 C 0 0 0 0 0 0 -1.3014 7.7909 1.7652 C 0 0 0 0 0 0 -0.5378 6.9707 0.9017 C 0 0 0 0 0 0 0.7097 7.4376 0.4272 C 0 0 0 0 0 0 -1.0469 5.5919 0.5078 C 0 0 0 0 0 0 -0.1117 4.8759 -0.2899 O 0 0 0 0 0 0 -0.2041 3.5032 -0.2952 C 0 0 0 0 0 0 -1.4319 2.8202 -0.1234 C 0 0 0 0 0 0 -1.4688 1.4138 -0.1039 C 0 0 0 0 0 0 -0.2802 0.6774 -0.2513 C 0 0 0 0 0 0 0.9431 1.3479 -0.4332 C 0 0 0 0 0 0 0.9876 2.7606 -0.4764 C 0 0 0 0 0 0 2.3186 3.4884 -0.6771 C 0 0 1 0 0 0 2.0985 4.4178 -1.2027 H 0 0 0 0 0 0 2.9838 3.9027 0.6206 C 0 0 0 0 0 0 4.3027 3.7449 0.8494 C 0 0 0 0 0 0 4.8753 4.1960 2.1267 C 0 0 0 0 0 0 6.0685 4.0695 2.3975 O 0 0 0 0 0 0 3.9352 4.8098 3.0685 C 0 0 0 0 0 0 2.6350 4.9248 2.7350 C 0 0 0 0 0 0 2.1304 4.4773 1.5361 O 0 0 0 0 0 0 1.5796 5.5360 3.6289 C 0 0 0 0 0 0 1.7174 6.9400 3.6472 O 0 0 0 0 0 0 5.1451 3.1648 -0.0696 O 0 0 0 0 0 0 4.6391 2.6852 -1.2551 C 0 0 0 0 0 0 3.3286 2.7941 -1.5830 C 0 0 0 0 0 0 2.8317 2.3018 -2.8289 C 0 0 0 0 0 0 2.4772 1.8925 -3.8528 N 0 0 0 0 0 0 5.6212 2.0979 -2.0283 N 0 0 0 0 0 0 -2.8296 7.2627 2.3741 Cl 0 0 0 0 0 0 2.1476 9.0532 0.4459 H 0 0 0 0 0 0 0.8000 10.4824 1.9768 H 0 0 0 0 0 0 -1.3985 9.6757 2.8137 H 0 0 0 0 0 0 1.3061 6.8267 -0.2351 H 0 0 0 0 0 0 -1.9827 5.7033 -0.0415 H 0 0 0 0 0 0 -1.2594 5.0431 1.4273 H 0 0 0 0 0 0 -2.3589 3.3616 -0.0088 H 0 0 0 0 0 0 -2.4100 0.8999 0.0277 H 0 0 0 0 0 0 -0.3071 -0.4027 -0.2292 H 0 0 0 0 0 0 1.8450 0.7628 -0.5396 H 0 0 0 0 0 0 4.3083 5.1700 4.0153 H 0 0 0 0 0 0 0.5818 5.2636 3.2816 H 0 0 0 0 0 0 1.6878 5.1465 4.6422 H 0 0 0 0 0 0 1.4430 7.2852 2.8072 H 0 0 0 0 0 0 6.5802 2.0593 -1.7071 H 0 0 0 0 0 0 5.4503 1.6908 -2.9394 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 3 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01440819 > 15_R_17_28_14_16 > 27.0222 > 9.32694e-05 > 1 > 15_R_17_28_14_16 > 15_R_17_28_14_16 > ZINC01440819-366 $$$$ ZINC01440822 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.9366 -1.2352 3.9804 C 0 0 0 0 0 0 -1.1664 -2.6082 4.1736 C 0 0 0 0 0 0 -1.2446 -3.4726 3.0659 C 0 0 0 0 0 0 -1.0870 -2.9725 1.7495 C 0 0 0 0 0 0 -0.8385 -1.5912 1.5599 C 0 0 0 0 0 0 -0.7788 -0.7286 2.6784 C 0 0 0 0 0 0 -0.6708 -1.0278 0.1472 C 0 0 2 0 0 0 -0.2700 -1.8282 -0.4747 H 0 0 0 0 0 0 0.3592 0.0748 0.0052 C 0 0 0 0 0 0 0.1747 1.1467 -0.7898 C 0 0 0 0 0 0 1.2296 2.1668 -0.8840 C 0 0 0 0 0 0 1.1328 3.1554 -1.6089 O 0 0 0 0 0 0 2.4171 1.9394 -0.0542 C 0 0 0 0 0 0 2.4955 0.8331 0.7115 C 0 0 0 0 0 0 1.4977 -0.1155 0.7542 O 0 0 0 0 0 0 3.6474 0.5086 1.6383 C 0 0 0 0 0 0 3.1632 -0.0798 2.8263 O 0 0 0 0 0 0 -0.9853 1.3403 -1.5024 O 0 0 0 0 0 0 -2.0514 0.4910 -1.3127 C 0 0 0 0 0 0 -1.9699 -0.6151 -0.5327 C 0 0 0 0 0 0 -3.1011 -1.4667 -0.3336 C 0 0 0 0 0 0 -4.0490 -2.1243 -0.2134 N 0 0 0 0 0 0 -3.1740 0.9222 -1.9920 N 0 0 0 0 0 0 -1.1671 -3.7634 0.6242 O 0 0 0 0 0 0 -1.7847 -5.0366 0.7372 C 0 0 0 0 0 0 -1.9726 -5.6614 -0.6305 C 0 0 0 0 0 0 -3.1576 -5.4252 -1.3582 C 0 0 0 0 0 0 -3.3295 -5.9952 -2.6351 C 0 0 0 0 0 0 -2.3164 -6.8010 -3.1892 C 0 0 0 0 0 0 -1.1304 -7.0355 -2.4670 C 0 0 0 0 0 0 -0.9573 -6.4652 -1.1901 C 0 0 0 0 0 0 -2.5259 -7.4975 -4.7529 Cl 0 0 0 0 0 0 -0.8818 -0.5701 4.8306 H 0 0 0 0 0 0 -1.2877 -2.9995 5.1734 H 0 0 0 0 0 0 -1.4254 -4.5195 3.2540 H 0 0 0 0 0 0 -0.6078 0.3302 2.5477 H 0 0 0 0 0 0 3.2018 2.6805 -0.0661 H 0 0 0 0 0 0 4.3258 -0.1841 1.1385 H 0 0 0 0 0 0 4.2143 1.4083 1.8825 H 0 0 0 0 0 0 2.5082 -0.7245 2.5927 H 0 0 0 0 0 0 -4.0630 0.4384 -1.9680 H 0 0 0 0 0 0 -3.1523 1.7672 -2.5481 H 0 0 0 0 0 0 -1.1704 -5.7017 1.3457 H 0 0 0 0 0 0 -2.7580 -4.9456 1.2234 H 0 0 0 0 0 0 -3.9347 -4.8005 -0.9400 H 0 0 0 0 0 0 -4.2373 -5.8121 -3.1910 H 0 0 0 0 0 0 -0.3534 -7.6509 -2.8960 H 0 0 0 0 0 0 -0.0426 -6.6412 -0.6429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01440822 > 7_S_9_20_5_8 > 24.0455 > 7.48234e-05 > 1 > 7_S_9_20_5_8 > 7_S_9_20_5_8 > ZINC01440822-367 $$$$ ZINC01444512 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.9394 8.1104 1.1238 C 0 0 0 0 0 0 4.5587 6.8454 1.1279 C 0 0 0 0 0 0 3.9297 5.7495 0.5052 C 0 0 0 0 0 0 2.6773 5.9162 -0.1220 C 0 0 0 0 0 0 2.0582 7.1844 -0.1224 C 0 0 0 0 0 0 2.6897 8.2799 0.4972 C 0 0 0 0 0 0 1.9916 4.7404 -0.7886 C 0 0 0 0 0 0 1.2090 3.8873 0.2258 C 0 0 0 0 0 0 0.3699 2.8703 -0.4229 N 0 0 0 0 0 0 0.8531 1.5648 -0.5673 C 0 0 0 0 0 0 0.0725 0.6239 -1.1372 C 0 0 0 0 0 0 -1.2720 0.9484 -1.6135 C 0 0 0 0 0 0 -1.9923 0.0882 -2.1146 O 0 0 0 0 0 0 -1.6957 2.2713 -1.4801 N 0 0 0 0 0 0 -0.9200 3.1547 -0.9282 C 0 0 0 0 0 0 -1.4241 4.9008 -0.7384 S 0 0 0 0 0 0 -3.0700 4.9129 -1.5208 C 0 0 0 0 0 0 -3.7258 6.2940 -1.5262 C 0 0 0 0 0 0 -4.5316 6.5763 -2.4095 O 0 0 0 0 0 0 -3.3672 7.1204 -0.5281 N 0 0 0 0 0 0 -3.6952 8.4865 -0.3077 C 0 0 0 0 0 0 -4.9032 9.0524 -0.7815 C 0 0 0 0 0 0 -5.2124 10.3998 -0.5234 C 0 0 0 0 0 0 -4.3248 11.1975 0.2190 C 0 0 0 0 0 0 -3.1234 10.6489 0.7090 C 0 0 0 0 0 0 -2.7998 9.2896 0.4508 C 0 0 0 0 0 0 -1.5793 8.7738 0.9568 C 0 0 0 0 0 0 -0.7094 9.5886 1.7063 C 0 0 0 0 0 0 -1.0417 10.9317 1.9572 C 0 0 0 0 0 0 -2.2460 11.4607 1.4579 C 0 0 0 0 0 0 2.1192 1.1803 -0.1570 N 0 0 0 0 0 0 4.4247 8.9514 1.5977 H 0 0 0 0 0 0 5.5188 6.7168 1.6064 H 0 0 0 0 0 0 4.4134 4.7836 0.5102 H 0 0 0 0 0 0 1.0997 7.3243 -0.6020 H 0 0 0 0 0 0 2.2167 9.2515 0.4875 H 0 0 0 0 0 0 2.7357 4.1265 -1.2975 H 0 0 0 0 0 0 1.3341 5.1178 -1.5720 H 0 0 0 0 0 0 0.5991 4.5263 0.8636 H 0 0 0 0 0 0 1.9039 3.4246 0.9249 H 0 0 0 0 0 0 0.4235 -0.3901 -1.2607 H 0 0 0 0 0 0 -2.9767 4.5626 -2.5495 H 0 0 0 0 0 0 -3.7254 4.2129 -1.0023 H 0 0 0 0 0 0 -2.6603 6.7436 0.0826 H 0 0 0 0 0 0 -5.6148 8.4641 -1.3417 H 0 0 0 0 0 0 -6.1361 10.8192 -0.8945 H 0 0 0 0 0 0 -4.5734 12.2309 0.4124 H 0 0 0 0 0 0 -1.2807 7.7524 0.7806 H 0 0 0 0 0 0 0.2155 9.1809 2.0889 H 0 0 0 0 0 0 -0.3737 11.5572 2.5317 H 0 0 0 0 0 0 -2.4936 12.4940 1.6539 H 0 0 0 0 0 0 2.4570 0.2350 -0.2721 H 0 0 0 0 0 0 2.7693 1.8270 0.2645 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01444512 > 14.1431 > 0.000192348 > 1 > ZINC01444512-368 $$$$ ZINC01444546 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.2979 3.4240 0.5129 C 0 0 0 0 0 0 -4.7517 2.6259 -0.6821 C 0 0 1 0 0 0 -4.6031 3.3167 -1.5149 H 0 0 0 0 0 0 -3.4050 1.9528 -0.4074 C 0 0 0 0 0 0 -3.3712 0.7539 -0.1283 O 0 0 0 0 0 0 -2.3247 2.7436 -0.4973 N 0 0 0 0 0 0 -0.9570 2.3958 -0.3102 C 0 0 0 0 0 0 -0.5805 1.4364 0.6567 C 0 0 0 0 0 0 0.7724 1.1337 0.8706 C 0 0 0 0 0 0 1.7669 1.7876 0.1258 C 0 0 0 0 0 0 1.4264 2.7564 -0.8491 C 0 0 0 0 0 0 0.0492 3.0658 -1.0600 C 0 0 0 0 0 0 -0.3022 4.0373 -2.0306 C 0 0 0 0 0 0 0.6843 4.7000 -2.7799 C 0 0 0 0 0 0 2.0392 4.3945 -2.5759 C 0 0 0 0 0 0 2.4160 3.4287 -1.6214 C 0 0 0 0 0 0 4.1839 3.0770 -1.4858 S 0 0 0 0 0 0 4.9121 3.8652 -2.4908 O 0 0 0 0 0 0 4.5749 3.1276 -0.0708 O 0 0 0 0 0 0 4.2961 1.4350 -1.9750 N 0 0 2 0 0 0 4.0630 1.0960 -3.3784 C 0 0 0 0 0 0 -5.7127 1.6217 -1.1098 N 0 0 0 0 0 0 -6.7346 1.8112 -2.0092 C 0 0 0 0 0 0 -7.0349 2.8729 -2.5514 O 0 0 0 0 0 0 -7.3492 0.6467 -2.2031 O 0 0 0 0 0 0 -8.4501 0.5905 -3.0957 C 0 0 0 0 0 0 -9.0235 -0.8093 -3.2121 C 0 0 0 0 0 0 -9.4190 -1.3063 -4.4716 C 0 0 0 0 0 0 -9.9687 -2.5989 -4.5826 C 0 0 0 0 0 0 -10.1298 -3.3972 -3.4335 C 0 0 0 0 0 0 -9.7434 -2.9020 -2.1730 C 0 0 0 0 0 0 -9.1942 -1.6094 -2.0621 C 0 0 0 0 0 0 -5.4931 2.7729 1.3661 H 0 0 0 0 0 0 -4.5914 4.1888 0.8368 H 0 0 0 0 0 0 -6.2308 3.9276 0.2570 H 0 0 0 0 0 0 -2.5027 3.6838 -0.8092 H 0 0 0 0 0 0 -1.3228 0.9296 1.2569 H 0 0 0 0 0 0 1.0474 0.4036 1.6184 H 0 0 0 0 0 0 2.7920 1.5324 0.3427 H 0 0 0 0 0 0 -1.3324 4.2896 -2.2294 H 0 0 0 0 0 0 0.4028 5.4385 -3.5174 H 0 0 0 0 0 0 2.7956 4.8996 -3.1593 H 0 0 0 0 0 0 3.8375 0.8183 -1.3080 H 0 0 0 0 0 0 4.7343 1.6699 -4.0193 H 0 0 0 0 0 0 4.2498 0.0352 -3.5459 H 0 0 0 0 0 0 3.0344 1.3218 -3.6612 H 0 0 0 0 0 0 -5.5418 0.6710 -0.8102 H 0 0 0 0 0 0 -9.2370 1.2631 -2.7512 H 0 0 0 0 0 0 -8.1364 0.9366 -4.0818 H 0 0 0 0 0 0 -9.3006 -0.6984 -5.3570 H 0 0 0 0 0 0 -10.2674 -2.9780 -5.5493 H 0 0 0 0 0 0 -10.5510 -4.3887 -3.5186 H 0 0 0 0 0 0 -9.8684 -3.5130 -1.2906 H 0 0 0 0 0 0 -8.9006 -1.2328 -1.0927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01444546 > 2_S_22_4_1_3 > -26.1457 > 7.9856e-05 > 1 > 2_S_22_4_1_3 > 20_S_17_21_43 > 2_S_22_4_1_3 > 20_S_17_21_43 > ZINC01444546-369 $$$$ ZINC01444547 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3050 -0.5943 5.4071 C 0 0 0 0 0 0 -0.8916 0.8302 5.0031 C 0 0 2 0 0 0 0.1979 0.8945 5.0431 H 0 0 0 0 0 0 -1.4433 1.9161 5.9300 C 0 0 0 0 0 0 -2.4404 2.5528 5.5894 O 0 0 0 0 0 0 -0.7758 2.0965 7.0803 N 0 0 0 0 0 0 -1.0308 3.0295 8.1263 C 0 0 0 0 0 0 -2.3467 3.4531 8.4226 C 0 0 0 0 0 0 -2.5881 4.3421 9.4808 C 0 0 0 0 0 0 -1.5221 4.8094 10.2658 C 0 0 0 0 0 0 -0.1942 4.3946 10.0077 C 0 0 0 0 0 0 0.0498 3.4970 8.9256 C 0 0 0 0 0 0 1.3797 3.0874 8.6537 C 0 0 0 0 0 0 2.4521 3.5456 9.4376 C 0 0 0 0 0 0 2.2112 4.4222 10.5075 C 0 0 0 0 0 0 0.9000 4.8503 10.7961 C 0 0 0 0 0 0 0.7042 5.9613 12.2091 S 0 0 0 0 0 0 1.9973 6.0911 12.8964 O 0 0 0 0 0 0 -0.0421 7.1576 11.7980 O 0 0 0 0 0 0 -0.3149 5.0903 13.2777 N 0 0 1 0 0 0 0.2428 3.9221 13.9590 C 0 0 0 0 0 0 -1.2979 1.1136 3.6359 N 0 0 0 0 0 0 -0.5754 0.8297 2.5017 C 0 0 0 0 0 0 0.5004 0.2359 2.4577 O 0 0 0 0 0 0 -1.2338 1.3092 1.4491 O 0 0 0 0 0 0 -0.6804 1.1360 0.1547 C 0 0 0 0 0 0 -1.5499 1.7476 -0.9279 C 0 0 0 0 0 0 -2.9520 1.5902 -0.8920 C 0 0 0 0 0 0 -3.7538 2.1451 -1.9088 C 0 0 0 0 0 0 -3.1562 2.8542 -2.9688 C 0 0 0 0 0 0 -1.7567 3.0066 -3.0126 C 0 0 0 0 0 0 -0.9550 2.4519 -1.9954 C 0 0 0 0 0 0 -0.8492 -1.3376 4.7520 H 0 0 0 0 0 0 -0.9962 -0.8238 6.4273 H 0 0 0 0 0 0 -2.3872 -0.7210 5.3537 H 0 0 0 0 0 0 0.0607 1.5463 7.1787 H 0 0 0 0 0 0 -3.1914 3.0998 7.8493 H 0 0 0 0 0 0 -3.5971 4.6655 9.6925 H 0 0 0 0 0 0 -1.7551 5.4931 11.0676 H 0 0 0 0 0 0 1.6101 2.4255 7.8334 H 0 0 0 0 0 0 3.4615 3.2288 9.2164 H 0 0 0 0 0 0 3.0374 4.7736 11.1084 H 0 0 0 0 0 0 -0.7282 5.7542 13.9307 H 0 0 0 0 0 0 0.6116 3.1976 13.2323 H 0 0 0 0 0 0 1.0718 4.2203 14.6029 H 0 0 0 0 0 0 -0.5208 3.4430 14.5718 H 0 0 0 0 0 0 -2.1283 1.6787 3.5162 H 0 0 0 0 0 0 -0.5596 0.0719 -0.0539 H 0 0 0 0 0 0 0.3121 1.5879 0.1205 H 0 0 0 0 0 0 -3.4146 1.0459 -0.0811 H 0 0 0 0 0 0 -4.8272 2.0265 -1.8750 H 0 0 0 0 0 0 -3.7713 3.2803 -3.7484 H 0 0 0 0 0 0 -1.2982 3.5490 -3.8269 H 0 0 0 0 0 0 0.1182 2.5709 -2.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01444547 > 2_R_22_4_1_3 > -26.2536 > 0.00010305 > 1 > 2_R_22_4_1_3 > 20_R_17_21_43 > 2_R_22_4_1_3 > 20_R_17_21_43 > ZINC01444547-370 $$$$ ZINC01454743 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.0309 7.8103 -4.0794 C 0 0 0 0 0 0 -7.3793 6.8264 -2.9817 C 0 0 0 0 0 0 -7.1325 5.4486 -3.1539 C 0 0 0 0 0 0 -7.4571 4.5392 -2.1293 C 0 0 0 0 0 0 -8.0280 5.0041 -0.9251 C 0 0 0 0 0 0 -8.2718 6.3832 -0.7517 C 0 0 0 0 0 0 -7.9487 7.2907 -1.7785 C 0 0 0 0 0 0 -8.3565 4.0934 0.1037 N 0 0 0 0 0 0 -9.5807 3.7966 0.5804 C 0 0 0 0 0 0 -9.4830 2.9414 1.6092 N 0 0 0 0 0 0 -8.1305 2.6777 1.7866 N 0 0 0 0 0 0 -7.4955 3.4009 0.8628 C 0 0 0 0 0 0 -5.7491 3.4725 0.6514 S 0 0 0 0 0 0 -5.2268 2.9865 2.3354 C 0 0 0 0 0 0 -3.7714 3.3286 2.6610 C 0 0 0 0 0 0 -3.3131 3.0650 3.7702 O 0 0 0 0 0 0 -3.0694 3.9311 1.6909 N 0 0 0 0 0 0 -1.7976 4.3908 1.7941 N 0 0 0 0 0 0 -1.3000 5.0803 0.8235 C 0 0 0 0 0 0 -2.0328 5.5484 -0.3711 C 0 0 0 0 0 0 -3.2915 6.1868 -0.2694 C 0 0 0 0 0 0 -3.9746 6.6063 -1.4272 C 0 0 0 0 0 0 -3.3988 6.4076 -2.6961 C 0 0 0 0 0 0 -2.1347 5.7950 -2.8037 C 0 0 0 0 0 0 -1.4543 5.3718 -1.6457 C 0 0 0 0 0 0 -1.5608 5.6035 -4.0254 O 0 0 0 0 0 0 -10.8600 4.3175 0.0987 C 0 0 0 0 0 0 -11.1292 4.4722 -1.2758 C 0 0 0 0 0 0 -12.3739 4.9921 -1.6632 C 0 0 0 0 0 0 -13.3264 5.3515 -0.7835 N 0 0 0 0 0 0 -13.0739 5.1926 0.5291 C 0 0 0 0 0 0 -11.8602 4.6864 1.0176 C 0 0 0 0 0 0 -7.8551 8.5049 -4.2453 H 0 0 0 0 0 0 -6.1473 8.3865 -3.8035 H 0 0 0 0 0 0 -6.8272 7.3003 -5.0214 H 0 0 0 0 0 0 -6.6932 5.0809 -4.0703 H 0 0 0 0 0 0 -7.2622 3.4853 -2.2700 H 0 0 0 0 0 0 -8.7088 6.7510 0.1660 H 0 0 0 0 0 0 -8.1411 8.3451 -1.6384 H 0 0 0 0 0 0 -5.3841 1.9161 2.4706 H 0 0 0 0 0 0 -5.8522 3.4962 3.0690 H 0 0 0 0 0 0 -3.5316 4.0974 0.8068 H 0 0 0 0 0 0 -0.2413 5.3360 0.8799 H 0 0 0 0 0 0 -3.7385 6.3593 0.7001 H 0 0 0 0 0 0 -4.9413 7.0812 -1.3409 H 0 0 0 0 0 0 -3.9348 6.7325 -3.5757 H 0 0 0 0 0 0 -0.4884 4.8964 -1.7429 H 0 0 0 0 0 0 -2.0709 5.9296 -4.7504 H 0 0 0 0 0 0 -10.4047 4.1947 -2.0263 H 0 0 0 0 0 0 -12.6108 5.1242 -2.7086 H 0 0 0 0 0 0 -13.8610 5.4826 1.2095 H 0 0 0 0 0 0 -11.7004 4.5737 2.0806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01454743 > -22.5845 > 0.000133924 > 1 > ZINC01454743-371 $$$$ ZINC01454744 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.4237 10.6243 -2.7749 C 0 0 0 0 0 0 -7.3712 11.1889 -1.8431 C 0 0 0 0 0 0 -7.3264 10.7791 -0.4947 C 0 0 0 0 0 0 -6.3511 11.3071 0.3726 C 0 0 0 0 0 0 -5.4153 12.2487 -0.1064 C 0 0 0 0 0 0 -5.4597 12.6591 -1.4557 C 0 0 0 0 0 0 -6.4368 12.1307 -2.3207 C 0 0 0 0 0 0 -4.4467 12.7915 0.7656 N 0 0 0 0 0 0 -4.3452 14.0679 1.1836 C 0 0 0 0 0 0 -3.2626 14.2167 1.9606 N 0 0 0 0 0 0 -2.6543 12.9713 2.0438 N 0 0 0 0 0 0 -3.3995 12.1483 1.3027 C 0 0 0 0 0 0 -3.0614 10.4377 1.0273 S 0 0 0 0 0 0 -1.5892 10.2572 2.0955 C 0 0 0 0 0 0 -0.9916 8.8504 2.1322 C 0 0 0 0 0 0 -0.0853 8.5986 2.9238 O 0 0 0 0 0 0 -1.4960 7.9475 1.2771 N 0 0 0 0 0 0 -1.0774 6.6631 1.1804 N 0 0 0 0 0 0 -1.6666 5.9172 0.3155 C 0 0 0 0 0 0 -1.2999 4.5064 0.1193 C 0 0 0 0 0 0 -0.2733 3.8927 0.8748 C 0 0 0 0 0 0 0.0546 2.5390 0.6634 C 0 0 0 0 0 0 -0.6392 1.7866 -0.3035 C 0 0 0 0 0 0 -1.6625 2.3913 -1.0593 C 0 0 0 0 0 0 -1.9900 3.7441 -0.8480 C 0 0 0 0 0 0 -2.3433 1.6755 -1.9991 O 0 0 0 0 0 0 -5.2438 15.1747 0.8548 C 0 0 0 0 0 0 -6.6431 15.0124 0.8210 C 0 0 0 0 0 0 -7.4407 16.1167 0.4837 C 0 0 0 0 0 0 -6.9334 17.3283 0.1917 N 0 0 0 0 0 0 -5.5975 17.4866 0.2356 C 0 0 0 0 0 0 -4.7149 16.4445 0.5562 C 0 0 0 0 0 0 -9.3118 11.2567 -2.7673 H 0 0 0 0 0 0 -8.0499 10.5699 -3.7979 H 0 0 0 0 0 0 -8.7159 9.6185 -2.4714 H 0 0 0 0 0 0 -8.0400 10.0591 -0.1197 H 0 0 0 0 0 0 -6.3252 10.9868 1.4045 H 0 0 0 0 0 0 -4.7496 13.3815 -1.8325 H 0 0 0 0 0 0 -6.4662 12.4530 -3.3519 H 0 0 0 0 0 0 -1.8489 10.5425 3.1155 H 0 0 0 0 0 0 -0.8126 10.9451 1.7596 H 0 0 0 0 0 0 -2.2459 8.2336 0.6638 H 0 0 0 0 0 0 -2.4679 6.3235 -0.3042 H 0 0 0 0 0 0 0.2687 4.4577 1.6213 H 0 0 0 0 0 0 0.8402 2.0795 1.2455 H 0 0 0 0 0 0 -0.3770 0.7497 -0.4548 H 0 0 0 0 0 0 -2.7776 4.1918 -1.4367 H 0 0 0 0 0 0 -2.0579 0.7780 -2.0765 H 0 0 0 0 0 0 -7.1061 14.0652 1.0523 H 0 0 0 0 0 0 -8.5162 16.0247 0.4472 H 0 0 0 0 0 0 -5.2215 18.4721 0.0035 H 0 0 0 0 0 0 -3.6481 16.6164 0.5816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01454744 > -25.8756 > 9.35953e-05 > 1 > ZINC01454744-372 $$$$ ZINC01455400 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.2070 -0.1011 2.2314 C 0 0 0 0 0 0 8.1143 0.8564 1.7682 C 0 0 0 0 0 0 7.6896 1.8578 2.5562 C 0 0 0 0 0 0 6.6242 2.7212 2.1131 C 0 0 0 0 0 0 6.0216 2.5083 0.9200 C 0 0 0 0 0 0 6.5146 1.4530 0.0146 C 0 0 0 0 0 0 6.0478 1.2940 -1.1171 O 0 0 0 0 0 0 7.5345 0.6633 0.4828 N 0 0 0 0 0 0 8.0458 -0.4068 -0.3999 C 0 0 0 0 0 0 7.2078 -1.6922 -0.2759 C 0 0 0 0 0 0 7.7456 -2.8001 -1.1590 C 0 0 0 0 0 0 7.3221 -2.9016 -2.5005 C 0 0 0 0 0 0 7.8262 -3.9262 -3.3249 C 0 0 0 0 0 0 8.7557 -4.8512 -2.8111 C 0 0 0 0 0 0 9.1818 -4.7508 -1.4724 C 0 0 0 0 0 0 8.6783 -3.7264 -0.6471 C 0 0 0 0 0 0 4.8535 3.3748 0.4536 C 0 0 2 0 0 0 5.1181 3.7738 -0.5271 H 0 0 0 0 0 0 4.6796 4.5769 1.3651 C 0 0 0 0 0 0 5.3556 4.6993 2.5281 C 0 0 0 0 0 0 6.2522 3.7487 2.9489 O 0 0 0 0 0 0 5.2514 5.7466 3.4233 N 0 0 0 0 0 0 3.7764 5.5853 0.9090 C 0 0 0 0 0 0 3.0719 6.4334 0.5537 N 0 0 0 0 0 0 3.5560 2.5814 0.3295 C 0 0 0 0 0 0 2.9198 2.0757 1.4844 C 0 0 0 0 0 0 1.7280 1.3376 1.3683 C 0 0 0 0 0 0 1.1747 1.0993 0.0982 C 0 0 0 0 0 0 1.7956 1.5878 -1.0672 C 0 0 0 0 0 0 2.9922 2.3360 -0.9418 C 0 0 0 0 0 0 1.1784 1.2914 -2.2653 O 0 0 0 0 0 0 1.8143 1.7175 -3.4615 C 0 0 0 0 0 0 0.0252 0.3833 -0.0301 O 0 0 0 0 0 0 10.1538 0.1312 1.7425 H 0 0 0 0 0 0 9.3651 -0.0144 3.3071 H 0 0 0 0 0 0 8.9540 -1.1432 2.0373 H 0 0 0 0 0 0 8.1218 2.0090 3.5355 H 0 0 0 0 0 0 8.0436 -0.0780 -1.4410 H 0 0 0 0 0 0 9.0964 -0.6218 -0.2146 H 0 0 0 0 0 0 7.1834 -2.0382 0.7577 H 0 0 0 0 0 0 6.1705 -1.4958 -0.5524 H 0 0 0 0 0 0 6.6107 -2.1932 -2.9012 H 0 0 0 0 0 0 7.4993 -4.0021 -4.3518 H 0 0 0 0 0 0 9.1416 -5.6373 -3.4438 H 0 0 0 0 0 0 9.8950 -5.4602 -1.0785 H 0 0 0 0 0 0 9.0113 -3.6554 0.3783 H 0 0 0 0 0 0 5.7764 5.7492 4.2874 H 0 0 0 0 0 0 4.6160 6.5248 3.2976 H 0 0 0 0 0 0 3.3420 2.2488 2.4641 H 0 0 0 0 0 0 1.2380 0.9512 2.2499 H 0 0 0 0 0 0 3.5021 2.7178 -1.8128 H 0 0 0 0 0 0 2.8113 1.2851 -3.5592 H 0 0 0 0 0 0 1.2274 1.3886 -4.3189 H 0 0 0 0 0 0 1.8856 2.8050 -3.5090 H 0 0 0 0 0 0 -0.1849 0.3341 -0.9531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01455400 > 17_S_5_19_25_18 > 46.8864 > 7.20603e-05 > 1 > 17_S_5_19_25_18 > 17_S_5_19_25_18 > ZINC01455400-373 $$$$ ZINC01455401 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.4896 7.3354 -1.0979 C 0 0 0 0 0 0 1.1961 8.1399 -1.1699 C 0 0 0 0 0 0 1.2078 9.4814 -1.1010 C 0 0 0 0 0 0 -0.0299 10.2172 -1.1658 C 0 0 0 0 0 0 -1.2088 9.5647 -1.2945 C 0 0 0 0 0 0 -1.2472 8.0901 -1.2874 C 0 0 0 0 0 0 -2.3109 7.4641 -1.2648 O 0 0 0 0 0 0 -0.0384 7.4414 -1.2872 N 0 0 0 0 0 0 -0.0419 5.9670 -1.3872 C 0 0 0 0 0 0 -0.2193 5.2987 -0.0113 C 0 0 0 0 0 0 -0.1857 3.7870 -0.1127 C 0 0 0 0 0 0 1.0234 3.0883 0.0867 C 0 0 0 0 0 0 1.0525 1.6838 -0.0155 C 0 0 0 0 0 0 -0.1258 0.9743 -0.3187 C 0 0 0 0 0 0 -1.3336 1.6699 -0.5206 C 0 0 0 0 0 0 -1.3638 3.0743 -0.4184 C 0 0 0 0 0 0 -2.5296 10.3231 -1.4078 C 0 0 1 0 0 0 -3.1846 9.9485 -0.6194 H 0 0 0 0 0 0 -2.3274 11.8003 -1.1198 C 0 0 0 0 0 0 -1.0981 12.3437 -0.9842 C 0 0 0 0 0 0 0.0438 11.5887 -1.0862 O 0 0 0 0 0 0 -0.8199 13.6739 -0.7348 N 0 0 0 0 0 0 -3.5155 12.5803 -0.9750 C 0 0 0 0 0 0 -4.4597 13.2342 -0.8243 N 0 0 0 0 0 0 -3.2109 10.1087 -2.7561 C 0 0 0 0 0 0 -2.6343 10.6326 -3.9340 C 0 0 0 0 0 0 -3.2601 10.4296 -5.1773 C 0 0 0 0 0 0 -4.4586 9.6982 -5.2451 C 0 0 0 0 0 0 -5.0476 9.1607 -4.0846 C 0 0 0 0 0 0 -4.4147 9.3745 -2.8351 C 0 0 0 0 0 0 -6.2182 8.4512 -4.2591 O 0 0 0 0 0 0 -6.8034 7.8466 -3.1151 C 0 0 0 0 0 0 -5.0732 9.4903 -6.4407 O 0 0 0 0 0 0 2.7606 6.9573 -2.0844 H 0 0 0 0 0 0 3.3136 7.9599 -0.7507 H 0 0 0 0 0 0 2.4206 6.4975 -0.4051 H 0 0 0 0 0 0 2.1403 10.0198 -1.0040 H 0 0 0 0 0 0 0.8553 5.5929 -1.8770 H 0 0 0 0 0 0 -0.8431 5.6363 -2.0516 H 0 0 0 0 0 0 -1.1691 5.5969 0.4351 H 0 0 0 0 0 0 0.5548 5.6286 0.6818 H 0 0 0 0 0 0 1.9324 3.6250 0.3172 H 0 0 0 0 0 0 1.9792 1.1501 0.1381 H 0 0 0 0 0 0 -0.1032 -0.1030 -0.3974 H 0 0 0 0 0 0 -2.2375 1.1266 -0.7551 H 0 0 0 0 0 0 -2.2932 3.6028 -0.5780 H 0 0 0 0 0 0 0.1333 14.0056 -0.6752 H 0 0 0 0 0 0 -1.5345 14.3876 -0.6624 H 0 0 0 0 0 0 -1.7099 11.1909 -3.8913 H 0 0 0 0 0 0 -2.8226 10.8308 -6.0797 H 0 0 0 0 0 0 -4.8309 8.9697 -1.9256 H 0 0 0 0 0 0 -6.1237 7.1308 -2.6504 H 0 0 0 0 0 0 -7.1009 8.5938 -2.3781 H 0 0 0 0 0 0 -7.7001 7.3033 -3.4132 H 0 0 0 0 0 0 -5.8583 8.9842 -6.2795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01455401 > 17_R_5_19_25_18 > 46.9334 > 5.20766e-05 > 1 > 17_R_5_19_25_18 > 17_R_5_19_25_18 > ZINC01455401-374 $$$$ ZINC01458108 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0998 1.5665 -7.7547 C 0 0 0 0 0 0 1.8881 0.7812 -8.6156 C 0 0 0 0 0 0 3.2789 0.6999 -8.4154 C 0 0 0 0 0 0 3.8899 1.3958 -7.3540 C 0 0 0 0 0 0 3.1005 2.1851 -6.4786 C 0 0 0 0 0 0 1.7050 2.2680 -6.6946 C 0 0 0 0 0 0 3.7174 2.9407 -5.3693 C 0 0 0 0 0 0 3.3771 2.8672 -4.1281 N 0 0 0 0 0 0 2.4303 1.9716 -3.7434 N 0 0 0 0 0 0 1.9556 1.8495 -2.4957 C 0 0 0 0 0 0 2.2836 2.5749 -1.5583 O 0 0 0 0 0 0 0.9094 0.7864 -2.3248 C 0 0 0 0 0 0 1.0242 -0.4614 -2.9809 C 0 0 0 0 0 0 0.0372 -1.4499 -2.8039 C 0 0 0 0 0 0 -1.0638 -1.2057 -1.9608 C 0 0 0 0 0 0 -1.1785 0.0269 -1.2767 C 0 0 0 0 0 0 -0.1911 1.0174 -1.4707 C 0 0 0 0 0 0 -2.3490 0.3080 -0.3795 C 0 0 0 0 0 0 -2.8495 1.4297 -0.3197 O 0 0 0 0 0 0 -2.7398 -0.7309 0.3723 N 0 0 0 0 0 0 -3.7726 -0.7037 1.2549 N 0 0 0 0 0 0 -4.0243 -1.7442 1.9731 C 0 0 0 0 0 0 -3.2231 -2.9848 2.0040 C 0 0 0 0 0 0 -1.8414 -2.9216 2.3004 C 0 0 0 0 0 0 -1.0632 -4.0939 2.3484 C 0 0 0 0 0 0 -1.6633 -5.3435 2.1087 C 0 0 0 0 0 0 -3.0394 -5.4184 1.8227 C 0 0 0 0 0 0 -3.8226 -4.2488 1.7688 C 0 0 0 0 0 0 -5.1505 -4.3791 1.4682 O 0 0 0 0 0 0 5.2422 1.2656 -7.1955 O 0 0 0 0 0 0 0.0326 1.6380 -7.9127 H 0 0 0 0 0 0 1.4289 0.2444 -9.4334 H 0 0 0 0 0 0 3.8822 0.0973 -9.0794 H 0 0 0 0 0 0 1.0921 2.8846 -6.0512 H 0 0 0 0 0 0 4.5370 3.6113 -5.6299 H 0 0 0 0 0 0 2.0594 1.3734 -4.4653 H 0 0 0 0 0 0 1.8721 -0.6735 -3.6164 H 0 0 0 0 0 0 0.1249 -2.3977 -3.3160 H 0 0 0 0 0 0 -1.8216 -1.9686 -1.8520 H 0 0 0 0 0 0 -0.2789 1.9669 -0.9577 H 0 0 0 0 0 0 -2.2330 -1.5997 0.3018 H 0 0 0 0 0 0 -4.9090 -1.7167 2.6102 H 0 0 0 0 0 0 -1.3737 -1.9683 2.5062 H 0 0 0 0 0 0 -0.0083 -4.0352 2.5780 H 0 0 0 0 0 0 -1.0712 -6.2467 2.1488 H 0 0 0 0 0 0 -3.4981 -6.3799 1.6407 H 0 0 0 0 0 0 -5.6066 -3.5608 1.3391 H 0 0 0 0 0 0 5.5861 1.6635 -6.4096 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01458108 > 55.9458 > 8.82971e-05 > 1 > ZINC01458108-375 $$$$ ZINC01458111 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.2384 1.0843 0.7259 C 0 0 0 0 0 0 -0.9178 1.3179 -0.0389 C 0 0 0 0 0 0 -1.0656 2.5346 -0.7288 C 0 0 0 0 0 0 -0.0648 3.5237 -0.6613 C 0 0 0 0 0 0 1.1113 3.2965 0.1102 C 0 0 0 0 0 0 1.2435 2.0680 0.7979 C 0 0 0 0 0 0 2.2197 4.2665 0.2449 C 0 0 0 0 0 0 2.2221 5.4157 -0.3311 N 0 0 0 0 0 0 3.2958 6.2173 -0.1339 N 0 0 0 0 0 0 3.4081 7.4557 -0.6366 C 0 0 0 0 0 0 2.5216 8.0152 -1.2798 O 0 0 0 0 0 0 4.6880 8.1640 -0.3002 C 0 0 0 0 0 0 5.9266 7.4821 -0.3258 C 0 0 0 0 0 0 7.1192 8.1648 -0.0179 C 0 0 0 0 0 0 7.0855 9.5354 0.3040 C 0 0 0 0 0 0 5.8578 10.2370 0.3064 C 0 0 0 0 0 0 4.6654 9.5413 0.0100 C 0 0 0 0 0 0 5.8008 11.6952 0.6578 C 0 0 0 0 0 0 4.8737 12.1537 1.3232 O 0 0 0 0 0 0 6.7906 12.4415 0.1456 N 0 0 0 0 0 0 6.9187 13.7735 0.3540 N 0 0 0 0 0 0 7.8881 14.3803 -0.2329 C 0 0 0 0 0 0 8.1407 15.8304 -0.0881 C 0 0 0 0 0 0 9.2458 16.3649 -0.7902 C 0 0 0 0 0 0 9.5628 17.7346 -0.7101 C 0 0 0 0 0 0 8.7745 18.5918 0.0775 C 0 0 0 0 0 0 7.6715 18.0768 0.7820 C 0 0 0 0 0 0 7.3478 16.7079 0.7064 C 0 0 0 0 0 0 6.2615 16.2818 1.4174 O 0 0 0 0 0 0 -0.2799 4.6798 -1.3571 O 0 0 0 0 0 0 0.3539 0.1505 1.2576 H 0 0 0 0 0 0 -1.6929 0.5674 -0.0979 H 0 0 0 0 0 0 -1.9547 2.7145 -1.3160 H 0 0 0 0 0 0 2.1232 1.8667 1.3919 H 0 0 0 0 0 0 3.0664 3.9736 0.8680 H 0 0 0 0 0 0 4.0386 5.8555 0.4429 H 0 0 0 0 0 0 5.9727 6.4358 -0.5917 H 0 0 0 0 0 0 8.0618 7.6361 -0.0286 H 0 0 0 0 0 0 8.0070 10.0389 0.5589 H 0 0 0 0 0 0 3.7210 10.0711 0.0208 H 0 0 0 0 0 0 7.4763 12.0020 -0.4477 H 0 0 0 0 0 0 8.5683 13.8167 -0.8737 H 0 0 0 0 0 0 9.8653 15.7251 -1.4018 H 0 0 0 0 0 0 10.4104 18.1282 -1.2529 H 0 0 0 0 0 0 9.0122 19.6438 0.1429 H 0 0 0 0 0 0 7.0651 18.7358 1.3867 H 0 0 0 0 0 0 6.1007 15.3503 1.2989 H 0 0 0 0 0 0 0.4333 5.3013 -1.2452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01458111 > 44.3186 > 0.000111147 > 1 > ZINC01458111-376 $$$$ ZINC01462073 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0843 10.3474 -0.7628 C 0 0 0 0 0 0 -1.3259 9.5903 -1.9394 O 0 0 0 0 0 0 -1.1243 8.2285 -1.8897 C 0 0 0 0 0 0 -1.3657 7.5049 -3.0737 C 0 0 0 0 0 0 -1.1856 6.1088 -3.1161 C 0 0 0 0 0 0 -0.7699 5.4066 -1.9657 C 0 0 0 0 0 0 -0.5103 6.1291 -0.7785 C 0 0 0 0 0 0 -0.6896 7.5265 -0.7382 C 0 0 0 0 0 0 -0.5694 3.9209 -2.0311 C 0 0 0 0 0 0 -0.1952 3.3709 -3.0649 O 0 0 0 0 0 0 -0.8819 3.2508 -0.9166 N 0 0 0 0 0 0 -0.7555 1.8109 -0.7202 C 0 0 1 0 0 0 -0.4358 1.2858 -1.6215 H 0 0 0 0 0 0 0.2462 1.5421 0.4269 C 0 0 0 0 0 0 -0.1970 1.3004 1.5540 O 0 0 0 0 0 0 1.7176 1.6226 0.1673 C 0 0 0 0 0 0 2.2573 1.8195 -1.1280 C 0 0 0 0 0 0 3.6507 1.8893 -1.3224 C 0 0 0 0 0 0 4.5250 1.7578 -0.2284 C 0 0 0 0 0 0 4.0042 1.5546 1.0623 C 0 0 0 0 0 0 2.6109 1.4865 1.2573 C 0 0 0 0 0 0 -2.0795 1.3196 -0.3454 N 0 0 0 0 0 0 -3.1562 1.0765 -1.1153 C 0 0 0 0 0 0 -4.3167 0.5535 -0.5052 C 0 0 0 0 0 0 -5.4662 0.2859 -1.2753 C 0 0 0 0 0 0 -5.4553 0.5453 -2.6579 C 0 0 0 0 0 0 -4.3032 1.0621 -3.2795 C 0 0 0 0 0 0 -3.1544 1.3272 -2.5077 C 0 0 0 0 0 0 -6.9196 0.1850 -3.6236 S 0 0 0 0 0 0 -8.0809 0.8475 -3.0173 O 0 0 0 0 0 0 -6.5997 0.3474 -5.0475 O 0 0 0 0 0 0 -7.1271 -1.4829 -3.3769 N 0 0 0 0 0 0 -0.0436 10.2692 -0.4454 H 0 0 0 0 0 0 -1.2889 11.3989 -0.9637 H 0 0 0 0 0 0 -1.7369 10.0349 0.0535 H 0 0 0 0 0 0 -1.6898 8.0296 -3.9606 H 0 0 0 0 0 0 -1.3694 5.5733 -4.0373 H 0 0 0 0 0 0 -0.1585 5.6231 0.1085 H 0 0 0 0 0 0 -0.4807 8.0389 0.1881 H 0 0 0 0 0 0 -1.2109 3.7930 -0.1345 H 0 0 0 0 0 0 1.6268 1.9224 -1.9977 H 0 0 0 0 0 0 4.0485 2.0440 -2.3154 H 0 0 0 0 0 0 5.5936 1.8110 -0.3796 H 0 0 0 0 0 0 4.6733 1.4507 1.9045 H 0 0 0 0 0 0 2.2306 1.3293 2.2575 H 0 0 0 0 0 0 -2.1017 1.0246 0.6274 H 0 0 0 0 0 0 -4.3399 0.3550 0.5566 H 0 0 0 0 0 0 -6.3604 -0.1128 -0.8186 H 0 0 0 0 0 0 -4.3048 1.2559 -4.3423 H 0 0 0 0 0 0 -2.2821 1.7252 -3.0043 H 0 0 0 0 0 0 -6.4377 -1.9800 -3.9360 H 0 0 0 0 0 0 -8.0693 -1.7282 -3.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01462073 > 12_S_11_22_14_13 > -13.9103 > 5.58923e-05 > 1 > 12_S_11_22_14_13 > 12_S_11_22_14_13 > ZINC01462073-377 $$$$ ZINC01462074 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.0801 7.9744 -4.2413 C 0 0 0 0 0 0 8.5932 8.6684 -3.1023 O 0 0 0 0 0 0 7.5104 8.1413 -2.4334 C 0 0 0 0 0 0 7.0558 8.8454 -1.3014 C 0 0 0 0 0 0 5.9551 8.3806 -0.5558 C 0 0 0 0 0 0 5.2788 7.2036 -0.9384 C 0 0 0 0 0 0 5.7400 6.4833 -2.0643 C 0 0 0 0 0 0 6.8426 6.9491 -2.8084 C 0 0 0 0 0 0 4.1160 6.7133 -0.1260 C 0 0 0 0 0 0 4.0613 6.8966 1.0886 O 0 0 0 0 0 0 3.1437 6.1178 -0.8244 N 0 0 0 0 0 0 1.9783 5.4416 -0.2651 C 0 0 2 0 0 0 1.9866 5.5021 0.8246 H 0 0 0 0 0 0 2.0140 3.9562 -0.6884 C 0 0 0 0 0 0 2.6257 3.6287 -1.7087 O 0 0 0 0 0 0 1.2540 2.9582 0.1237 C 0 0 0 0 0 0 0.3169 3.3442 1.1142 C 0 0 0 0 0 0 -0.3887 2.3717 1.8500 C 0 0 0 0 0 0 -0.1725 1.0037 1.6022 C 0 0 0 0 0 0 0.7470 0.6074 0.6140 C 0 0 0 0 0 0 1.4526 1.5790 -0.1224 C 0 0 0 0 0 0 0.7916 6.1026 -0.8075 N 0 0 0 0 0 0 0.2103 7.2517 -0.4144 C 0 0 0 0 0 0 0.7216 8.0279 0.6523 C 0 0 0 0 0 0 0.0822 9.2251 1.0304 C 0 0 0 0 0 0 -1.0693 9.6488 0.3422 C 0 0 0 0 0 0 -1.5921 8.8810 -0.7149 C 0 0 0 0 0 0 -0.9494 7.6851 -1.0932 C 0 0 0 0 0 0 -1.8930 11.1587 0.8427 S 0 0 0 0 0 0 -1.0155 12.3060 0.5823 O 0 0 0 0 0 0 -3.2736 11.1218 0.3436 O 0 0 0 0 0 0 -2.0005 10.9964 2.5309 N 0 0 0 0 0 0 9.9323 8.5142 -4.6539 H 0 0 0 0 0 0 9.4202 6.9711 -3.9813 H 0 0 0 0 0 0 8.3218 7.9092 -5.0226 H 0 0 0 0 0 0 7.5613 9.7514 -1.0005 H 0 0 0 0 0 0 5.6264 8.9318 0.3143 H 0 0 0 0 0 0 5.2624 5.5605 -2.3612 H 0 0 0 0 0 0 7.1608 6.3689 -3.6607 H 0 0 0 0 0 0 3.3143 5.9731 -1.8071 H 0 0 0 0 0 0 0.1143 4.3847 1.3226 H 0 0 0 0 0 0 -1.0996 2.6758 2.6050 H 0 0 0 0 0 0 -0.7139 0.2585 2.1674 H 0 0 0 0 0 0 0.9121 -0.4427 0.4193 H 0 0 0 0 0 0 2.1549 1.2570 -0.8794 H 0 0 0 0 0 0 0.3628 5.6094 -1.5802 H 0 0 0 0 0 0 1.6075 7.7286 1.1921 H 0 0 0 0 0 0 0.4706 9.8251 1.8406 H 0 0 0 0 0 0 -2.4802 9.2161 -1.2311 H 0 0 0 0 0 0 -1.3595 7.1091 -1.9101 H 0 0 0 0 0 0 -2.1910 11.9157 2.9237 H 0 0 0 0 0 0 -2.7554 10.3500 2.7477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01462074 > 12_R_11_22_14_13 > -11.7308 > 6.36351e-05 > 1 > 12_R_11_22_14_13 > 12_R_11_22_14_13 > ZINC01462074-378 $$$$ ZINC01464799 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.6462 5.5488 7.7475 C 0 0 0 0 0 0 -2.7816 4.8534 8.7788 C 0 0 0 0 0 0 -3.3591 4.3616 9.9693 C 0 0 0 0 0 0 -2.5545 3.7153 10.9290 C 0 0 0 0 0 0 -1.1746 3.5653 10.6946 C 0 0 0 0 0 0 -0.5903 4.0578 9.5115 C 0 0 0 0 0 0 -1.3964 4.7030 8.5524 C 0 0 0 0 0 0 -0.1668 2.7142 11.9086 S 0 0 0 0 0 0 -0.6689 3.0348 13.2538 O 0 0 0 0 0 0 1.2571 2.8586 11.5704 O 0 0 0 0 0 0 -0.5474 1.0331 11.6513 N 0 0 0 0 0 0 -0.6908 0.2231 12.8547 C 0 0 0 0 0 0 -0.7518 0.4710 10.4408 C 0 0 0 0 0 0 0.1612 0.6886 9.3880 C 0 0 0 0 0 0 -0.0568 0.1110 8.1234 C 0 0 0 0 0 0 -1.1844 -0.6973 7.8842 C 0 0 0 0 0 0 -2.0958 -0.9277 8.9435 C 0 0 0 0 0 0 -1.8767 -0.3507 10.2093 C 0 0 0 0 0 0 -1.3193 -1.2159 6.6164 O 0 0 0 0 0 0 -2.4699 -2.0107 6.3302 C 0 0 0 0 0 0 -2.4414 -2.4624 4.8675 C 0 0 0 0 0 0 -3.3758 -3.1303 4.4287 O 0 0 0 0 0 0 -1.3685 -2.0847 4.1563 N 0 0 0 0 0 0 -1.0146 -2.3204 2.8044 C 0 0 0 0 0 0 -1.7957 -3.0555 1.8810 C 0 0 0 0 0 0 -1.3456 -3.2289 0.5576 C 0 0 0 0 0 0 -0.1187 -2.6725 0.1486 C 0 0 0 0 0 0 0.6618 -1.9404 1.0635 C 0 0 0 0 0 0 0.2140 -1.7652 2.3879 C 0 0 0 0 0 0 0.9684 -1.0547 3.2808 O 0 0 0 0 0 0 -3.6703 6.6219 7.9384 H 0 0 0 0 0 0 -3.2583 5.3874 6.7412 H 0 0 0 0 0 0 -4.6690 5.1717 7.7765 H 0 0 0 0 0 0 -4.4181 4.4773 10.1516 H 0 0 0 0 0 0 -2.9825 3.3312 11.8435 H 0 0 0 0 0 0 0.4702 3.9344 9.3467 H 0 0 0 0 0 0 -0.9468 5.0801 7.6449 H 0 0 0 0 0 0 0.0672 0.5046 13.5873 H 0 0 0 0 0 0 -1.6693 0.3861 13.3066 H 0 0 0 0 0 0 -0.5681 -0.8412 12.6514 H 0 0 0 0 0 0 1.0420 1.2945 9.5439 H 0 0 0 0 0 0 0.6513 0.2891 7.3275 H 0 0 0 0 0 0 -2.9736 -1.5414 8.8133 H 0 0 0 0 0 0 -2.5911 -0.5318 10.9987 H 0 0 0 0 0 0 -3.3841 -1.4394 6.4976 H 0 0 0 0 0 0 -2.4927 -2.8975 6.9652 H 0 0 0 0 0 0 -0.6868 -1.5358 4.6655 H 0 0 0 0 0 0 -2.7404 -3.4953 2.1613 H 0 0 0 0 0 0 -1.9459 -3.7913 -0.1431 H 0 0 0 0 0 0 0.2230 -2.8081 -0.8674 H 0 0 0 0 0 0 1.6008 -1.5190 0.7368 H 0 0 0 0 0 0 1.7771 -0.7360 2.9107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC01464799 > -13.1539 > 6.75731e-05 > 1 > ZINC01464799-379 $$$$ ZINC01472045 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.0766 -3.8148 -1.7520 C 0 0 0 0 0 0 5.4151 -3.0844 -1.7294 C 0 0 0 0 0 0 6.5730 -3.7545 -1.8489 C 0 0 0 0 0 0 7.8261 -3.0460 -1.7806 C 0 0 0 0 0 0 7.8467 -1.7107 -1.5599 C 0 0 0 0 0 0 6.5855 -0.9489 -1.4850 C 0 0 0 0 0 0 6.5726 0.2804 -1.3738 O 0 0 0 0 0 0 5.4212 -1.6709 -1.5634 N 0 0 0 0 0 0 4.1410 -0.9353 -1.4881 C 0 0 0 0 0 0 3.7069 -0.7006 -0.0300 C 0 0 0 0 0 0 2.3795 0.0262 0.0502 C 0 0 0 0 0 0 1.1745 -0.7031 0.1270 C 0 0 0 0 0 0 -0.0582 -0.0250 0.1942 C 0 0 0 0 0 0 -0.0899 1.3830 0.1836 C 0 0 0 0 0 0 1.1118 2.1132 0.1049 C 0 0 0 0 0 0 2.3449 1.4361 0.0377 C 0 0 0 0 0 0 9.1627 -0.9463 -1.4306 C 0 0 2 0 0 0 9.1384 -0.1358 -2.1610 H 0 0 0 0 0 0 10.3364 -1.8286 -1.8181 C 0 0 0 0 0 0 10.1959 -3.1536 -2.0400 C 0 0 0 0 0 0 8.9785 -3.7801 -1.9413 O 0 0 0 0 0 0 11.2054 -4.0326 -2.3825 N 0 0 0 0 0 0 11.5964 -1.1705 -1.9596 C 0 0 0 0 0 0 12.6241 -0.6577 -2.1092 N 0 0 0 0 0 0 9.3540 -0.3490 -0.0396 C 0 0 0 0 0 0 9.5458 -1.1956 1.0772 C 0 0 0 0 0 0 9.7135 -0.6482 2.3642 C 0 0 0 0 0 0 9.6840 0.7468 2.5319 C 0 0 0 0 0 0 9.4895 1.5957 1.4315 C 0 0 0 0 0 0 9.3263 1.0518 0.1428 C 0 0 0 0 0 0 9.4594 2.9442 1.6496 O 0 0 0 0 0 0 9.8357 1.3259 3.7506 O 0 0 0 0 0 0 3.5795 -3.6759 -2.7127 H 0 0 0 0 0 0 4.2198 -4.8867 -1.6104 H 0 0 0 0 0 0 3.4099 -3.4825 -0.9566 H 0 0 0 0 0 0 6.5774 -4.8287 -1.9712 H 0 0 0 0 0 0 3.3494 -1.4366 -2.0416 H 0 0 0 0 0 0 4.2222 0.0278 -1.9960 H 0 0 0 0 0 0 4.4601 -0.1150 0.4996 H 0 0 0 0 0 0 3.6295 -1.6467 0.5064 H 0 0 0 0 0 0 1.1900 -1.7834 0.1342 H 0 0 0 0 0 0 -0.9802 -0.5850 0.2543 H 0 0 0 0 0 0 -1.0355 1.9030 0.2358 H 0 0 0 0 0 0 1.0884 3.1933 0.0963 H 0 0 0 0 0 0 3.2637 2.0022 -0.0247 H 0 0 0 0 0 0 11.0193 -5.0186 -2.5067 H 0 0 0 0 0 0 12.1762 -3.7588 -2.4703 H 0 0 0 0 0 0 9.5630 -2.2693 0.9539 H 0 0 0 0 0 0 9.8614 -1.2914 3.2191 H 0 0 0 0 0 0 9.1644 1.7008 -0.7052 H 0 0 0 0 0 0 9.2888 3.4353 0.8602 H 0 0 0 0 0 0 9.7779 2.2604 3.5860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01472045 > 17_S_5_19_25_18 > 34.7671 > 0.000110007 > 1 > 17_S_5_19_25_18 > 17_S_5_19_25_18 > ZINC01472045-380 $$$$ ZINC01472046 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.2023 8.5196 2.6586 C 0 0 0 0 0 0 5.2190 7.1293 2.0320 C 0 0 0 0 0 0 5.8229 6.0984 2.6455 C 0 0 0 0 0 0 5.8310 4.7962 2.0278 C 0 0 0 0 0 0 5.2345 4.6024 0.8281 C 0 0 0 0 0 0 4.6344 5.7399 0.1048 C 0 0 0 0 0 0 4.1952 5.6269 -1.0426 O 0 0 0 0 0 0 4.6013 6.9428 0.7637 N 0 0 0 0 0 0 3.9164 8.0758 0.1066 C 0 0 0 0 0 0 4.8457 8.8194 -0.8704 C 0 0 0 0 0 0 4.1517 10.0025 -1.5146 C 0 0 0 0 0 0 3.3783 9.8179 -2.6796 C 0 0 0 0 0 0 2.7264 10.9146 -3.2760 C 0 0 0 0 0 0 2.8447 12.1984 -2.7091 C 0 0 0 0 0 0 3.6146 12.3851 -1.5446 C 0 0 0 0 0 0 4.2669 11.2889 -0.9473 C 0 0 0 0 0 0 5.2002 3.2240 0.1689 C 0 0 1 0 0 0 5.6591 3.3308 -0.8156 H 0 0 0 0 0 0 6.0661 2.2388 0.9342 C 0 0 0 0 0 0 6.6328 2.5499 2.1202 C 0 0 0 0 0 0 6.4674 3.7811 2.7035 O 0 0 0 0 0 0 7.4234 1.7154 2.8869 N 0 0 0 0 0 0 6.2664 0.9648 0.3191 C 0 0 0 0 0 0 6.4705 -0.0728 -0.1537 N 0 0 0 0 0 0 3.7837 2.6875 -0.0107 C 0 0 0 0 0 0 2.9704 2.4350 1.1179 C 0 0 0 0 0 0 1.6635 1.9351 0.9545 C 0 0 0 0 0 0 1.1674 1.6891 -0.3381 C 0 0 0 0 0 0 1.9625 1.9611 -1.4646 C 0 0 0 0 0 0 3.2728 2.4476 -1.3053 C 0 0 0 0 0 0 1.4319 1.7756 -2.7062 O 0 0 0 0 0 0 -0.0728 1.1565 -0.5221 O 0 0 0 0 0 0 5.9198 8.5823 3.4777 H 0 0 0 0 0 0 5.4726 9.2995 1.9476 H 0 0 0 0 0 0 4.2172 8.7422 3.0704 H 0 0 0 0 0 0 6.3018 6.2327 3.6054 H 0 0 0 0 0 0 3.0371 7.7219 -0.4358 H 0 0 0 0 0 0 3.4961 8.7700 0.8319 H 0 0 0 0 0 0 5.7454 9.1656 -0.3613 H 0 0 0 0 0 0 5.1864 8.1442 -1.6569 H 0 0 0 0 0 0 3.2811 8.8343 -3.1176 H 0 0 0 0 0 0 2.1349 10.7701 -4.1685 H 0 0 0 0 0 0 2.3444 13.0393 -3.1672 H 0 0 0 0 0 0 3.7044 13.3698 -1.1094 H 0 0 0 0 0 0 4.8537 11.4403 -0.0528 H 0 0 0 0 0 0 7.7989 2.0208 3.7745 H 0 0 0 0 0 0 7.6405 0.7612 2.6268 H 0 0 0 0 0 0 3.3473 2.6174 2.1143 H 0 0 0 0 0 0 1.0482 1.7281 1.8177 H 0 0 0 0 0 0 3.8715 2.6567 -2.1801 H 0 0 0 0 0 0 0.5357 2.0775 -2.7273 H 0 0 0 0 0 0 -0.0718 0.6142 -1.2977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01472046 > 17_R_5_19_25_18 > 38.2532 > 0.000111928 > 1 > 17_R_5_19_25_18 > 17_R_5_19_25_18 > ZINC01472046-381 $$$$ ZINC01473843 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6747 -1.7710 0.6787 C 0 0 0 0 0 0 -1.1993 -1.4440 0.9600 C 0 0 0 0 0 0 -0.4126 -1.2943 -0.2592 N 0 0 0 0 0 0 0.0579 -0.1687 -0.8458 C 0 0 0 0 0 0 0.7905 -0.4191 -1.9350 N 0 0 0 0 0 0 0.8035 -1.7851 -2.0796 N 0 0 0 0 0 0 0.0854 -2.2578 -1.0616 C 0 0 0 0 0 0 -0.1894 -3.9736 -0.7498 S 0 0 0 0 0 0 0.5473 -4.6687 -2.2723 C 0 0 0 0 0 0 0.4506 -6.1893 -2.3983 C 0 0 0 0 0 0 0.8009 -6.7335 -3.4436 O 0 0 0 0 0 0 -0.0174 -6.8651 -1.3376 N 0 0 0 0 0 0 -0.1611 -8.2108 -1.2883 N 0 0 0 0 0 0 -0.6312 -8.7137 -0.2033 C 0 0 0 0 0 0 -0.8303 -10.1613 -0.0366 C 0 0 0 0 0 0 -0.5110 -11.0796 -1.0670 C 0 0 0 0 0 0 -0.7108 -12.4633 -0.8835 C 0 0 0 0 0 0 -1.2327 -12.9353 0.3355 C 0 0 0 0 0 0 -1.5502 -12.0283 1.3583 C 0 0 0 0 0 0 -1.3532 -10.6474 1.1819 C 0 0 0 0 0 0 -2.0508 -12.5365 2.5142 O 0 0 0 0 0 0 -1.4439 -14.2660 0.5602 O 0 0 0 0 0 0 -0.1567 1.1940 -0.3657 C 0 0 0 0 0 0 -1.4605 1.6934 -0.1551 C 0 0 0 0 0 0 -1.6497 3.0093 0.3127 C 0 0 0 0 0 0 -0.5372 3.8342 0.5672 C 0 0 0 0 0 0 0.7649 3.3447 0.3498 C 0 0 0 0 0 0 0.9543 2.0288 -0.1178 C 0 0 0 0 0 0 -0.7703 5.4430 1.1415 Cl 0 0 0 0 0 0 -3.1535 -1.0022 0.0733 H 0 0 0 0 0 0 -2.7809 -2.7192 0.1511 H 0 0 0 0 0 0 -3.2355 -1.8526 1.6103 H 0 0 0 0 0 0 -0.7504 -2.2333 1.5643 H 0 0 0 0 0 0 -1.1208 -0.5325 1.5527 H 0 0 0 0 0 0 0.0587 -4.2262 -3.1411 H 0 0 0 0 0 0 1.6008 -4.3920 -2.3234 H 0 0 0 0 0 0 -0.2910 -6.3426 -0.5177 H 0 0 0 0 0 0 -0.8977 -8.0645 0.6327 H 0 0 0 0 0 0 -0.1095 -10.7259 -2.0070 H 0 0 0 0 0 0 -0.4603 -13.1449 -1.6827 H 0 0 0 0 0 0 -1.6060 -9.9716 1.9856 H 0 0 0 0 0 0 -2.0858 -13.4778 2.3826 H 0 0 0 0 0 0 -1.2043 -14.8091 -0.1758 H 0 0 0 0 0 0 -2.3191 1.0736 -0.3628 H 0 0 0 0 0 0 -2.6476 3.3911 0.4721 H 0 0 0 0 0 0 1.6173 3.9809 0.5386 H 0 0 0 0 0 0 1.9545 1.6570 -0.2914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01473843 > -4.52663 > 0.000131052 > 1 > ZINC01473843-382 $$$$ ZINC01474117 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.9979 10.9722 -3.3749 C 0 0 0 0 0 0 -4.2270 10.4362 -3.8058 C 0 0 0 0 0 0 -5.1317 9.9024 -2.8680 C 0 0 0 0 0 0 -4.8065 9.9019 -1.4922 C 0 0 0 0 0 0 -3.5741 10.4455 -1.0630 C 0 0 0 0 0 0 -2.6727 10.9781 -2.0047 C 0 0 0 0 0 0 -5.7152 9.3465 -0.5410 N 0 0 0 0 0 0 -6.6412 10.1830 0.0065 C 0 0 0 0 0 0 -6.7379 11.3827 -0.2709 O 0 0 0 0 0 0 -7.5840 9.5746 1.0032 C 0 0 0 0 0 0 -8.5856 10.3430 1.6363 C 0 0 0 0 0 0 -9.4535 9.7394 2.5669 C 0 0 0 0 0 0 -9.3206 8.3695 2.8644 C 0 0 0 0 0 0 -8.3216 7.6035 2.2327 C 0 0 0 0 0 0 -7.4500 8.2023 1.3004 C 0 0 0 0 0 0 -6.4666 7.4228 0.6863 N 0 0 0 0 0 0 -5.6604 7.9702 -0.1741 C 0 0 0 0 0 0 -4.3362 7.0449 -1.0385 S 0 0 0 0 0 0 -4.5561 5.3737 -0.3459 C 0 0 0 0 0 0 -3.5787 4.3226 -0.8732 C 0 0 0 0 0 0 -3.6566 3.1681 -0.4586 O 0 0 0 0 0 0 -2.6648 4.7093 -1.7781 N 0 0 0 0 0 0 -1.7447 3.8798 -2.3226 N 0 0 0 0 0 0 -0.9252 4.3765 -3.1793 C 0 0 0 0 0 0 0.1261 3.5782 -3.8463 C 0 0 0 0 0 0 0.9592 4.2524 -4.7681 C 0 0 0 0 0 0 1.9860 3.5719 -5.4494 C 0 0 0 0 0 0 2.1957 2.2021 -5.2183 C 0 0 0 0 0 0 1.3755 1.5145 -4.3036 C 0 0 0 0 0 0 0.3451 2.1890 -3.6173 C 0 0 0 0 0 0 -0.4114 1.4569 -2.7442 O 0 0 0 0 0 0 3.1938 1.5547 -5.8848 O 0 0 0 0 0 0 -2.3081 11.3880 -4.0953 H 0 0 0 0 0 0 -4.4795 10.4415 -4.8563 H 0 0 0 0 0 0 -6.0754 9.4998 -3.2077 H 0 0 0 0 0 0 -3.3185 10.4609 -0.0130 H 0 0 0 0 0 0 -1.7337 11.3988 -1.6746 H 0 0 0 0 0 0 -8.6882 11.3951 1.4084 H 0 0 0 0 0 0 -10.2199 10.3273 3.0514 H 0 0 0 0 0 0 -9.9855 7.9048 3.5779 H 0 0 0 0 0 0 -8.2268 6.5527 2.4671 H 0 0 0 0 0 0 -5.5701 5.0315 -0.5549 H 0 0 0 0 0 0 -4.4538 5.4206 0.7387 H 0 0 0 0 0 0 -2.6477 5.6724 -2.0827 H 0 0 0 0 0 0 -0.9917 5.4343 -3.4401 H 0 0 0 0 0 0 0.8195 5.3053 -4.9643 H 0 0 0 0 0 0 2.6149 4.1010 -6.1513 H 0 0 0 0 0 0 1.5254 0.4615 -4.1161 H 0 0 0 0 0 0 -1.0836 1.9859 -2.3233 H 0 0 0 0 0 0 3.2635 0.6369 -5.6688 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC01474117 > 42.9423 > 0.000113697 > 1 > ZINC01474117-383 $$$$ ZINC01474499 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -11.5871 5.3073 3.0743 C 0 0 0 0 0 0 -11.4696 4.1454 2.1094 C 0 0 0 0 0 0 -11.1111 4.3751 0.7651 C 0 0 0 0 0 0 -11.0078 3.2960 -0.1332 C 0 0 0 0 0 0 -11.2635 1.9808 0.3103 C 0 0 0 0 0 0 -11.6219 1.7504 1.6555 C 0 0 0 0 0 0 -11.7257 2.8313 2.5516 C 0 0 0 0 0 0 -11.1776 0.8993 -0.5931 N 0 0 0 0 0 0 -12.1822 0.1149 -1.0288 C 0 0 0 0 0 0 -11.7053 -0.8437 -1.8359 N 0 0 0 0 0 0 -10.3329 -0.6509 -1.9206 N 0 0 0 0 0 0 -10.0623 0.4052 -1.1505 C 0 0 0 0 0 0 -8.4520 1.0699 -0.8638 S 0 0 0 0 0 0 -7.4981 0.0239 -2.0197 C 0 0 0 0 0 0 -6.0020 0.3326 -2.0741 C 0 0 0 0 0 0 -5.3042 -0.1878 -2.9420 O 0 0 0 0 0 0 -5.5115 1.1704 -1.1481 N 0 0 0 0 0 0 -4.2108 1.5353 -1.0654 N 0 0 0 0 0 0 -3.8798 2.3527 -0.1303 C 0 0 0 0 0 0 -2.4954 2.8322 0.0708 C 0 0 0 0 0 0 -2.2723 3.7256 1.1439 C 0 0 0 0 0 0 -0.9860 4.2334 1.4096 C 0 0 0 0 0 0 0.0992 3.8520 0.6012 C 0 0 0 0 0 0 -0.1053 2.9642 -0.4704 C 0 0 0 0 0 0 -1.3890 2.4521 -0.7424 C 0 0 0 0 0 0 -1.5103 1.5950 -1.7998 O 0 0 0 0 0 0 -13.6004 0.2331 -0.6892 C 0 0 0 0 0 0 -14.2466 1.4833 -0.6169 C 0 0 0 0 0 0 -15.6063 1.5189 -0.2713 C 0 0 0 0 0 0 -16.3266 0.4139 -0.0058 N 0 0 0 0 0 0 -15.7126 -0.7812 -0.0866 C 0 0 0 0 0 0 -14.3570 -0.9225 -0.4186 C 0 0 0 0 0 0 -12.6094 5.6862 3.0847 H 0 0 0 0 0 0 -11.3246 5.0007 4.0873 H 0 0 0 0 0 0 -10.9218 6.1226 2.7882 H 0 0 0 0 0 0 -10.9158 5.3795 0.4169 H 0 0 0 0 0 0 -10.7336 3.4825 -1.1619 H 0 0 0 0 0 0 -11.8229 0.7477 2.0051 H 0 0 0 0 0 0 -12.0052 2.6467 3.5792 H 0 0 0 0 0 0 -7.9058 0.1364 -3.0250 H 0 0 0 0 0 0 -7.6171 -1.0240 -1.7425 H 0 0 0 0 0 0 -6.1489 1.5673 -0.4716 H 0 0 0 0 0 0 -4.6420 2.7216 0.5582 H 0 0 0 0 0 0 -3.0916 4.0320 1.7780 H 0 0 0 0 0 0 -0.8313 4.9153 2.2337 H 0 0 0 0 0 0 1.0887 4.2379 0.7999 H 0 0 0 0 0 0 0.7287 2.6710 -1.0918 H 0 0 0 0 0 0 -2.4080 1.2950 -1.9117 H 0 0 0 0 0 0 -13.7206 2.4024 -0.8257 H 0 0 0 0 0 0 -16.1301 2.4612 -0.2057 H 0 0 0 0 0 0 -16.3192 -1.6494 0.1246 H 0 0 0 0 0 0 -13.9045 -1.9025 -0.4739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01474499 > -19.0021 > 6.05225e-05 > 1 > ZINC01474499-384 $$$$ ZINC01479400 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.5775 -2.7144 0.6983 C 0 0 0 0 0 0 -1.5047 -2.3757 1.8484 C 0 0 0 0 0 0 -1.7388 -3.3252 2.8639 C 0 0 0 0 0 0 -2.5830 -3.0112 3.9466 C 0 0 0 0 0 0 -3.1992 -1.7434 4.0195 C 0 0 0 0 0 0 -2.9719 -0.7962 2.9980 C 0 0 0 0 0 0 -2.1241 -1.1103 1.9185 C 0 0 0 0 0 0 -4.0232 -1.4143 5.1201 N 0 0 0 0 0 0 -3.7989 -0.4746 6.0588 C 0 0 0 0 0 0 -4.8362 -0.4073 6.9062 N 0 0 0 0 0 0 -5.7579 -1.3590 6.4896 N 0 0 0 0 0 0 -5.2268 -1.9318 5.4081 C 0 0 0 0 0 0 -5.9919 -3.1921 4.4448 S 0 0 0 0 0 0 -7.7021 -3.0757 5.0811 C 0 0 0 0 0 0 -8.7225 -3.7805 4.1878 C 0 0 0 0 0 0 -9.7284 -4.2910 4.6748 O 0 0 0 0 0 0 -8.4405 -3.7847 2.8778 N 0 0 0 0 0 0 -9.1521 -4.4075 1.9040 N 0 0 0 0 0 0 -8.6684 -4.4369 0.7075 C 0 0 0 0 0 0 -7.3348 -3.9357 0.3148 C 0 0 0 0 0 0 -7.2172 -3.0491 -0.7765 C 0 0 0 0 0 0 -5.9613 -2.5114 -1.1233 C 0 0 0 0 0 0 -4.8160 -2.8586 -0.3827 C 0 0 0 0 0 0 -4.9176 -3.7718 0.6830 C 0 0 0 0 0 0 -6.1699 -4.3176 1.0204 C 0 0 0 0 0 0 -3.6133 -2.3023 -0.6937 O 0 0 0 0 0 0 -2.6234 0.3884 6.1730 C 0 0 0 0 0 0 -1.3186 -0.1030 5.9690 C 0 0 0 0 0 0 -0.2395 0.7873 6.0812 C 0 0 0 0 0 0 -0.3903 2.0915 6.3751 N 0 0 0 0 0 0 -1.6357 2.5584 6.5818 C 0 0 0 0 0 0 -2.7791 1.7512 6.4883 C 0 0 0 0 0 0 -0.8423 -3.6773 0.2595 H 0 0 0 0 0 0 -0.6212 -1.9605 -0.0890 H 0 0 0 0 0 0 0.4526 -2.7728 1.0514 H 0 0 0 0 0 0 -1.2646 -4.2960 2.8220 H 0 0 0 0 0 0 -2.7501 -3.7443 4.7234 H 0 0 0 0 0 0 -3.4365 0.1789 3.0423 H 0 0 0 0 0 0 -1.9500 -0.3695 1.1499 H 0 0 0 0 0 0 -7.7445 -3.4931 6.0877 H 0 0 0 0 0 0 -7.9995 -2.0293 5.1538 H 0 0 0 0 0 0 -7.5767 -3.3537 2.5796 H 0 0 0 0 0 0 -9.2948 -4.8506 -0.0837 H 0 0 0 0 0 0 -8.0931 -2.7550 -1.3371 H 0 0 0 0 0 0 -5.8796 -1.8171 -1.9473 H 0 0 0 0 0 0 -4.0450 -4.0581 1.2515 H 0 0 0 0 0 0 -6.2358 -5.0205 1.8395 H 0 0 0 0 0 0 -2.9618 -2.4427 -0.0208 H 0 0 0 0 0 0 -1.1378 -1.1415 5.7371 H 0 0 0 0 0 0 0.7728 0.4427 5.9297 H 0 0 0 0 0 0 -1.7228 3.6074 6.8237 H 0 0 0 0 0 0 -3.7610 2.1673 6.6642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01479400 > -25.9252 > 7.92995e-05 > 1 > ZINC01479400-385 $$$$ ZINC01479401 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.9931 -5.8711 -2.2989 C 0 0 0 0 0 0 0.2497 -4.8358 -1.4802 C 0 0 0 0 0 0 -0.2241 -5.1589 -0.1921 C 0 0 0 0 0 0 -0.9152 -4.1968 0.5688 C 0 0 0 0 0 0 -1.1376 -2.9065 0.0422 C 0 0 0 0 0 0 -0.6677 -2.5841 -1.2487 C 0 0 0 0 0 0 0.0243 -3.5475 -2.0071 C 0 0 0 0 0 0 -1.8153 -1.9349 0.8103 N 0 0 0 0 0 0 -1.3109 -0.7920 1.3140 C 0 0 0 0 0 0 -2.2718 -0.0972 1.9399 N 0 0 0 0 0 0 -3.4392 -0.8414 1.8330 N 0 0 0 0 0 0 -3.1156 -1.9348 1.1391 C 0 0 0 0 0 0 -4.2375 -3.2175 0.6780 S 0 0 0 0 0 0 -5.7341 -2.6158 1.5376 C 0 0 0 0 0 0 -6.9646 -3.5101 1.3849 C 0 0 0 0 0 0 -7.9707 -3.2739 2.0506 O 0 0 0 0 0 0 -6.8809 -4.5240 0.5098 N 0 0 0 0 0 0 -7.8796 -5.4024 0.2546 N 0 0 0 0 0 0 -7.6447 -6.3265 -0.6070 C 0 0 0 0 0 0 -8.6527 -7.3370 -0.9649 C 0 0 0 0 0 0 -9.9389 -7.3437 -0.3757 C 0 0 0 0 0 0 -10.8858 -8.3226 -0.7359 C 0 0 0 0 0 0 -10.5536 -9.3042 -1.6894 C 0 0 0 0 0 0 -9.2770 -9.3051 -2.2804 C 0 0 0 0 0 0 -8.3305 -8.3260 -1.9199 C 0 0 0 0 0 0 -11.4592 -10.2571 -2.0474 O 0 0 0 0 0 0 0.0693 -0.3184 1.2081 C 0 0 0 0 0 0 1.1681 -1.1876 1.3591 C 0 0 0 0 0 0 2.4635 -0.6635 1.2303 C 0 0 0 0 0 0 2.7093 0.6336 0.9703 N 0 0 0 0 0 0 1.6602 1.4664 0.8380 C 0 0 0 0 0 0 0.3281 1.0396 0.9435 C 0 0 0 0 0 0 0.2955 -6.4290 -2.9241 H 0 0 0 0 0 0 1.7320 -5.3983 -2.9467 H 0 0 0 0 0 0 1.5168 -6.5776 -1.6541 H 0 0 0 0 0 0 -0.0594 -6.1452 0.2179 H 0 0 0 0 0 0 -1.2727 -4.4535 1.5559 H 0 0 0 0 0 0 -0.8318 -1.5989 -1.6616 H 0 0 0 0 0 0 0.3818 -3.2922 -2.9946 H 0 0 0 0 0 0 -5.5191 -2.5124 2.6018 H 0 0 0 0 0 0 -5.9901 -1.6231 1.1660 H 0 0 0 0 0 0 -6.0139 -4.6548 0.0081 H 0 0 0 0 0 0 -6.6730 -6.3819 -1.1008 H 0 0 0 0 0 0 -10.2075 -6.5960 0.3578 H 0 0 0 0 0 0 -11.8613 -8.3074 -0.2726 H 0 0 0 0 0 0 -9.0241 -10.0589 -3.0118 H 0 0 0 0 0 0 -7.3554 -8.3426 -2.3844 H 0 0 0 0 0 0 -12.2895 -10.1803 -1.6032 H 0 0 0 0 0 0 1.0313 -2.2364 1.5746 H 0 0 0 0 0 0 3.3266 -1.3037 1.3387 H 0 0 0 0 0 0 1.8902 2.5024 0.6372 H 0 0 0 0 0 0 -0.4846 1.7434 0.8320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01479401 > -27.6459 > 0.000113469 > 1 > ZINC01479401-386 $$$$ ZINC01485557 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 12.0443 3.6219 -3.8344 C 0 0 0 0 0 0 12.5333 4.3812 -4.9152 C 0 0 0 0 0 0 12.4508 5.7849 -4.8843 C 0 0 0 0 0 0 11.8816 6.4293 -3.7691 C 0 0 0 0 0 0 11.3911 5.6657 -2.6915 C 0 0 0 0 0 0 11.4589 4.2552 -2.7167 C 0 0 0 0 0 0 10.9545 3.4612 -1.6010 C 0 0 0 0 0 0 9.8096 3.5762 -0.8365 C 0 0 0 0 0 0 9.8893 2.5142 0.1332 C 0 0 0 0 0 0 9.1027 2.0376 1.2113 C 0 0 0 0 0 0 9.5141 0.9220 1.9737 C 0 0 0 0 0 0 10.7184 0.2545 1.6665 C 0 0 0 0 0 0 11.5147 0.6989 0.5977 C 0 0 0 0 0 0 11.0905 1.8142 -0.1407 C 0 0 0 0 0 0 11.7259 2.3967 -1.2129 O 0 0 0 0 0 0 11.1216 -0.8222 2.3940 O 0 0 0 0 0 0 8.7107 4.5840 -1.0145 C 0 0 1 0 0 0 8.7873 5.0723 -1.9869 H 0 0 0 0 0 0 7.3147 3.9659 -0.9575 C 0 0 0 0 0 0 7.0238 2.8309 -1.7428 C 0 0 0 0 0 0 5.7378 2.2596 -1.7269 C 0 0 0 0 0 0 4.7121 2.8140 -0.9362 C 0 0 0 0 0 0 5.0019 3.9547 -0.1458 C 0 0 0 0 0 0 6.2907 4.5240 -0.1610 C 0 0 0 0 0 0 3.4808 2.1981 -0.9945 O 0 0 0 0 0 0 2.3977 2.7934 -0.2953 C 0 0 0 0 0 0 1.1561 1.9564 -0.6361 C 0 0 0 0 0 0 0.3975 -0.3874 -1.0665 C 0 0 0 0 0 0 0.0563 -1.4715 -0.0353 C 0 0 0 0 0 0 1.1874 -1.4008 0.9865 C 0 0 0 0 0 0 1.5695 0.0765 0.9727 C 0 0 0 0 0 0 8.9387 5.5616 -0.0249 O 0 0 0 0 0 0 12.9276 6.5083 -5.9358 O 0 0 0 0 0 0 12.1195 2.5447 -3.8654 H 0 0 0 0 0 0 12.9773 3.8864 -5.7670 H 0 0 0 0 0 0 11.8190 7.5067 -3.7258 H 0 0 0 0 0 0 10.9698 6.1707 -1.8339 H 0 0 0 0 0 0 8.1755 2.5347 1.4499 H 0 0 0 0 0 0 8.8960 0.5843 2.7934 H 0 0 0 0 0 0 12.4395 0.2004 0.3494 H 0 0 0 0 0 0 10.6044 -1.0034 3.1634 H 0 0 0 0 0 0 7.7930 2.3979 -2.3674 H 0 0 0 0 0 0 5.5412 1.3938 -2.3425 H 0 0 0 0 0 0 4.2595 4.4299 0.4768 H 0 0 0 0 0 0 6.4835 5.4078 0.4311 H 0 0 0 0 0 0 2.2473 3.8283 -0.6085 H 0 0 0 0 0 0 2.5864 2.7865 0.7796 H 0 0 0 0 0 0 0.9116 2.1264 -1.6863 H 0 0 0 0 0 0 0.2929 2.2894 -0.0570 H 0 0 0 0 0 0 0.8302 -0.8290 -1.9660 H 0 0 0 0 0 0 -0.5049 0.1476 -1.3696 H 0 0 0 0 0 0 -0.8922 -1.2335 0.4501 H 0 0 0 0 0 0 -0.0473 -2.4622 -0.4816 H 0 0 0 0 0 0 0.8879 -1.7534 1.9752 H 0 0 0 0 0 0 2.0291 -2.0132 0.6574 H 0 0 0 0 0 0 0.8859 0.6317 1.6185 H 0 0 0 0 0 0 2.5850 0.2446 1.3357 H 0 0 0 0 0 0 9.0100 5.1274 0.8103 H 0 0 0 0 0 0 12.8945 7.4438 -5.8088 H 0 0 0 0 0 0 1.4027 0.5052 -0.4353 N 0 3 0 0 0 0 2.2836 0.3104 -0.8990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 60 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01485557 > 17_R_32_8_19_18 > 39.3977 > 0.000102524 > 1 > 17_R_32_8_19_18 > 17_R_32_8_19_18 > ZINC01485557-387 $$$$ ZINC01490201 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.9431 10.9522 0.5079 C 0 0 0 0 0 0 1.1292 9.5448 0.4697 O 0 0 0 0 0 0 2.3988 9.0612 0.2231 C 0 0 0 0 0 0 3.5113 9.8814 -0.0893 C 0 0 0 0 0 0 4.7707 9.3087 -0.3545 C 0 0 0 0 0 0 4.9386 7.9066 -0.3226 C 0 0 0 0 0 0 3.8307 7.0883 -0.0262 C 0 0 0 0 0 0 2.5768 7.6615 0.2815 C 0 0 0 0 0 0 1.4314 6.8717 0.5631 N 0 0 0 0 0 0 1.2896 5.8500 1.4473 C 0 0 0 0 0 0 2.4539 5.2957 2.5158 S 0 0 0 0 0 0 0.0288 5.3582 1.3156 N 0 0 0 0 0 0 -0.6148 4.3481 2.0809 C 0 0 0 0 0 0 -0.7050 4.4212 3.4890 C 0 0 0 0 0 0 -1.3910 3.4241 4.2063 C 0 0 0 0 0 0 -2.0062 2.3594 3.5199 C 0 0 0 0 0 0 -1.9476 2.2849 2.1087 C 0 0 0 0 0 0 -1.2544 3.2931 1.3986 C 0 0 0 0 0 0 -2.6032 1.1769 1.3861 N 0 3 0 0 0 0 -3.1694 0.3101 2.0443 O 0 0 0 0 0 0 -2.5597 1.1802 0.1598 O 0 5 0 0 0 0 6.2611 7.2771 -0.6436 C 0 0 0 0 0 0 6.3129 6.2466 -1.3112 O 0 0 0 0 0 0 7.3152 7.8971 -0.0876 N 0 0 0 0 0 0 8.7003 7.5986 -0.1969 C 0 0 0 0 0 0 9.5644 8.1763 0.7587 C 0 0 0 0 0 0 10.9519 7.9414 0.7038 C 0 0 0 0 0 0 11.4902 7.1313 -0.3132 C 0 0 0 0 0 0 10.6386 6.5593 -1.2767 C 0 0 0 0 0 0 9.2507 6.7928 -1.2235 C 0 0 0 0 0 0 1.5688 11.4172 1.2710 H 0 0 0 0 0 0 1.1529 11.4084 -0.4604 H 0 0 0 0 0 0 -0.0953 11.1712 0.7562 H 0 0 0 0 0 0 3.4225 10.9553 -0.1443 H 0 0 0 0 0 0 5.5989 9.9539 -0.6114 H 0 0 0 0 0 0 3.9543 6.0138 -0.0272 H 0 0 0 0 0 0 0.5829 7.2699 0.1948 H 0 0 0 0 0 0 -0.4803 5.6594 0.5009 H 0 0 0 0 0 0 -0.2405 5.2367 4.0261 H 0 0 0 0 0 0 -1.4434 3.4767 5.2843 H 0 0 0 0 0 0 -2.5291 1.5979 4.0811 H 0 0 0 0 0 0 -1.2030 3.2428 0.3205 H 0 0 0 0 0 0 7.0704 8.6471 0.5369 H 0 0 0 0 0 0 9.1716 8.7990 1.5493 H 0 0 0 0 0 0 11.6043 8.3818 1.4439 H 0 0 0 0 0 0 12.5545 6.9490 -0.3556 H 0 0 0 0 0 0 11.0484 5.9392 -2.0608 H 0 0 0 0 0 0 8.6295 6.3456 -1.9853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01490201 > 19.2169 > 8.90968e-05 > 1 > ZINC01490201-388 $$$$ ZINC01490687 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.2342 9.1819 -5.0686 C 0 0 0 0 0 0 -0.8608 10.0846 -5.1170 O 0 0 0 0 0 0 -2.0784 9.6591 -4.6338 C 0 0 0 0 0 0 -3.1645 10.5453 -4.7725 C 0 0 0 0 0 0 -4.4477 10.1939 -4.3104 C 0 0 0 0 0 0 -4.6631 8.9502 -3.6821 C 0 0 0 0 0 0 -3.5806 8.0493 -3.5538 C 0 0 0 0 0 0 -2.2985 8.4004 -4.0215 C 0 0 0 0 0 0 -6.0362 8.5828 -3.2010 C 0 0 0 0 0 0 -7.0334 8.8828 -3.8521 O 0 0 0 0 0 0 -6.0488 7.9709 -2.0071 N 0 0 0 0 0 0 -7.1511 7.4227 -1.2952 C 0 0 0 0 0 0 -8.4477 7.9854 -1.3661 C 0 0 0 0 0 0 -9.5010 7.4454 -0.6055 C 0 0 0 0 0 0 -9.2682 6.3431 0.2360 C 0 0 0 0 0 0 -7.9816 5.7798 0.3180 C 0 0 0 0 0 0 -6.9142 6.3189 -0.4385 C 0 0 0 0 0 0 -5.6134 5.7446 -0.4226 N 0 0 0 0 0 0 -4.9721 5.1478 0.5934 C 0 0 0 0 0 0 -5.4661 4.8890 1.6876 O 0 0 0 0 0 0 -3.5633 4.7429 0.2729 C 0 0 0 0 0 0 -3.0792 3.4884 0.6977 C 0 0 0 0 0 0 -1.7564 3.0990 0.4075 C 0 0 0 0 0 0 -0.8831 3.9650 -0.2901 C 0 0 0 0 0 0 -1.3692 5.2285 -0.6991 C 0 0 0 0 0 0 -2.6945 5.6175 -0.4189 C 0 0 0 0 0 0 0.5095 3.5652 -0.6001 C 0 0 0 0 0 0 0.9378 2.0996 -1.2420 S 0 0 0 0 0 0 1.4351 4.4899 -0.2969 N 0 0 0 0 0 0 0.4901 8.9208 -4.0410 H 0 0 0 0 0 0 0.0264 8.2719 -5.6332 H 0 0 0 0 0 0 1.1089 9.6540 -5.5157 H 0 0 0 0 0 0 -3.0112 11.5038 -5.2472 H 0 0 0 0 0 0 -5.2711 10.8834 -4.4374 H 0 0 0 0 0 0 -3.7268 7.0716 -3.1203 H 0 0 0 0 0 0 -1.5004 7.6827 -3.9098 H 0 0 0 0 0 0 -5.1458 7.8590 -1.5818 H 0 0 0 0 0 0 -8.6521 8.8419 -1.9922 H 0 0 0 0 0 0 -10.4882 7.8806 -0.6671 H 0 0 0 0 0 0 -10.0773 5.9257 0.8181 H 0 0 0 0 0 0 -7.8341 4.9238 0.9607 H 0 0 0 0 0 0 -5.0842 5.8213 -1.2732 H 0 0 0 0 0 0 -3.7286 2.8178 1.2444 H 0 0 0 0 0 0 -1.4078 2.1284 0.7330 H 0 0 0 0 0 0 -0.7209 5.9042 -1.2388 H 0 0 0 0 0 0 -3.0281 6.5985 -0.7230 H 0 0 0 0 0 0 2.4032 4.2608 -0.4642 H 0 0 0 0 0 0 1.1551 5.3432 0.1591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01490687 > -4.93334 > 6.36015e-05 > 1 > ZINC01490687-389 $$$$ ZINC01490939 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.3821 1.7262 -3.2782 C 0 0 0 0 0 0 -3.2349 1.5527 -2.3394 C 0 0 0 0 0 0 -1.8849 1.6725 -2.5342 C 0 0 0 0 0 0 -1.3262 1.3675 -1.2613 C 0 0 0 0 0 0 -2.2491 1.0925 -0.3458 N 0 0 0 0 0 0 -3.4094 1.2026 -1.0191 N 0 0 0 0 0 0 -4.3031 1.0287 -0.5760 H 0 0 0 0 0 0 0.0141 1.3633 -0.9537 O 0 0 0 0 0 0 0.4213 0.9310 0.3117 C 0 0 2 0 0 0 -0.1728 0.0809 0.6582 H 0 0 0 0 0 0 0.3787 2.1462 1.2856 C 0 0 2 0 0 0 0.9233 2.9775 0.8341 H 0 0 0 0 0 0 1.0116 1.7077 2.6111 C 0 0 1 0 0 0 0.4080 0.9161 3.0620 H 0 0 0 0 0 0 2.4335 1.2110 2.3772 C 0 0 2 0 0 0 3.0541 2.0078 1.9632 H 0 0 0 0 0 0 2.3610 0.0187 1.4014 C 0 0 1 0 0 0 1.7612 -0.7840 1.8357 H 0 0 0 0 0 0 1.7510 0.5029 0.2034 O 0 0 0 0 0 0 3.7492 -0.5216 1.0212 C 0 0 0 0 0 0 3.6247 -1.7907 0.4028 O 0 0 0 0 0 0 2.9147 0.8613 3.6551 O 0 0 0 0 0 0 1.0298 2.8159 3.4898 O 0 0 0 0 0 0 -0.9343 2.5439 1.6425 O 0 0 0 0 0 0 -1.1278 2.0323 -3.7866 C 0 0 0 0 0 0 -1.5038 1.1266 -4.9468 C 0 0 0 0 0 0 -1.2377 -0.2552 -4.8773 C 0 0 0 0 0 0 -1.5933 -1.0999 -5.9462 C 0 0 0 0 0 0 -2.2185 -0.5839 -7.1036 C 0 0 0 0 0 0 -2.4781 0.8039 -7.1625 C 0 0 0 0 0 0 -2.1247 1.6541 -6.0967 C 0 0 0 0 0 0 -2.5900 -1.4717 -8.2221 C 0 0 0 0 0 0 -3.8243 -1.3141 -8.8935 C 0 0 0 0 0 0 -4.1807 -2.1614 -9.9613 C 0 0 0 0 0 0 -3.3041 -3.1803 -10.3737 C 0 0 0 0 0 0 -2.0726 -3.3502 -9.7170 C 0 0 0 0 0 0 -1.7202 -2.5014 -8.6490 C 0 0 0 0 0 0 -3.6447 -3.9947 -11.3994 F 0 0 0 0 0 0 -4.2504 2.6213 -3.8861 H 0 0 0 0 0 0 -4.4552 0.8732 -3.9537 H 0 0 0 0 0 0 -5.3280 1.8192 -2.7447 H 0 0 0 0 0 0 4.2729 0.1757 0.3663 H 0 0 0 0 0 0 4.3595 -0.6433 1.9175 H 0 0 0 0 0 0 4.4839 -2.0889 0.1468 H 0 0 0 0 0 0 2.5786 1.5495 4.2225 H 0 0 0 0 0 0 0.1815 3.2272 3.3496 H 0 0 0 0 0 0 -1.5225 2.1727 0.9815 H 0 0 0 0 0 0 -1.3054 3.0729 -4.0585 H 0 0 0 0 0 0 -0.0514 1.9484 -3.6301 H 0 0 0 0 0 0 -0.7658 -0.6707 -3.9979 H 0 0 0 0 0 0 -1.3900 -2.1579 -5.8673 H 0 0 0 0 0 0 -2.9441 1.2280 -8.0399 H 0 0 0 0 0 0 -2.3327 2.7117 -6.1683 H 0 0 0 0 0 0 -4.5129 -0.5421 -8.5832 H 0 0 0 0 0 0 -5.1270 -2.0341 -10.4655 H 0 0 0 0 0 0 -1.3993 -4.1316 -10.0364 H 0 0 0 0 0 0 -0.7664 -2.6391 -8.1609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 37 57 1 0 0 0 M END > ZINC01490939 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 23.5641 > 9.46398e-05 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC01490939-390 $$$$ ZINC01492359 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.9448 7.4147 1.5093 C 0 0 0 0 0 0 3.2598 7.9064 1.4108 C 0 0 0 0 0 0 4.1590 7.3482 0.4738 C 0 0 0 0 0 0 3.7266 6.2782 -0.3398 C 0 0 0 0 0 0 2.4133 5.7767 -0.2518 C 0 0 0 0 0 0 1.5199 6.3580 0.6817 C 0 0 0 0 0 0 2.0895 4.7378 -1.0957 O 0 0 0 0 0 0 0.7809 4.1870 -1.0219 C 0 0 0 0 0 0 0.6544 3.0519 -2.0532 C 0 0 1 0 0 0 1.6095 2.5364 -2.1690 H 0 0 0 0 0 0 -0.4337 2.0275 -1.6947 C 0 0 0 0 0 0 -0.6161 1.1523 -2.8002 O 0 0 0 0 0 0 0.2384 3.5593 -3.3003 O 0 0 0 0 0 0 5.5612 7.8342 0.3467 C 0 0 0 0 0 0 6.4875 7.0574 0.1028 O 0 0 0 0 0 0 5.7978 9.3025 0.4955 C 0 0 0 0 0 0 4.8914 10.3834 0.2765 C 0 0 0 0 0 0 5.5259 11.5674 0.5397 C 0 0 0 0 0 0 6.8416 11.2770 0.8939 N 0 0 0 0 0 0 6.9835 9.8966 0.8598 C 0 0 0 0 0 0 8.1819 9.2510 1.1547 N 0 0 0 0 0 0 7.8589 12.2077 1.2143 C 0 0 0 0 0 0 8.2868 13.1487 0.2533 C 0 0 0 0 0 0 9.2900 14.0828 0.5793 C 0 0 0 0 0 0 9.8685 14.0763 1.8629 C 0 0 0 0 0 0 9.4462 13.1362 2.8222 C 0 0 0 0 0 0 8.4421 12.2019 2.4993 C 0 0 0 0 0 0 10.8306 14.9744 2.1754 F 0 0 0 0 0 0 5.0131 12.9342 0.4739 C 0 0 0 0 0 0 5.1343 13.8291 1.5566 C 0 0 0 0 0 0 4.6203 15.1310 1.4334 C 0 0 0 0 0 0 3.9938 15.4926 0.2298 C 0 0 0 0 0 0 3.8608 14.6485 -0.8095 N 0 0 0 0 0 0 4.3558 13.4015 -0.6824 C 0 0 0 0 0 0 1.2595 7.8473 2.2239 H 0 0 0 0 0 0 3.5749 8.7086 2.0634 H 0 0 0 0 0 0 4.4106 5.8337 -1.0497 H 0 0 0 0 0 0 0.5039 6.0103 0.7851 H 0 0 0 0 0 0 0.0129 4.9444 -1.1884 H 0 0 0 0 0 0 0.6389 3.7802 -0.0194 H 0 0 0 0 0 0 -1.3778 2.5272 -1.4697 H 0 0 0 0 0 0 -0.1466 1.4577 -0.8094 H 0 0 0 0 0 0 -1.2671 0.5033 -2.5730 H 0 0 0 0 0 0 -0.0897 2.7860 -3.7510 H 0 0 0 0 0 0 3.8613 10.2954 -0.0380 H 0 0 0 0 0 0 8.2790 8.2533 0.9972 H 0 0 0 0 0 0 9.0569 9.7289 1.3162 H 0 0 0 0 0 0 7.8419 13.1554 -0.7312 H 0 0 0 0 0 0 9.6180 14.8059 -0.1526 H 0 0 0 0 0 0 9.8954 13.1352 3.8042 H 0 0 0 0 0 0 8.1177 11.4788 3.2340 H 0 0 0 0 0 0 5.6170 13.5218 2.4727 H 0 0 0 0 0 0 4.7023 15.8395 2.2440 H 0 0 0 0 0 0 3.5871 16.4846 0.0992 H 0 0 0 0 0 0 4.2299 12.7547 -1.5385 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 M END > ZINC01492359 > 9_R_13_8_11_10 > 28.716 > 8.30127e-05 > 1 > 9_R_13_8_11_10 > 9_R_13_8_11_10 > ZINC01492359-391 $$$$ ZINC01492501 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.3343 -3.4980 -1.8434 C 0 0 0 0 0 0 2.4175 -2.2094 -2.4050 C 0 0 0 0 0 0 3.6674 -1.5716 -2.5240 C 0 0 0 0 0 0 4.8394 -2.2192 -2.0786 C 0 0 0 0 0 0 4.7525 -3.5121 -1.5199 C 0 0 0 0 0 0 3.5021 -4.1494 -1.4019 C 0 0 0 0 0 0 6.1894 -1.5301 -2.1967 C 0 0 0 0 0 0 6.6609 -0.8982 -0.8677 C 0 0 1 0 0 0 6.5682 -1.6786 -0.1118 H 0 0 0 0 0 0 8.1417 -0.4888 -0.9317 C 0 0 0 0 0 0 8.6561 -0.2493 -2.0233 O 0 0 0 0 0 0 8.7745 -0.4148 0.2523 N 0 0 0 0 0 0 10.1193 -0.0949 0.5486 C 0 0 0 0 0 0 10.4056 0.0680 1.9190 C 0 0 0 0 0 0 11.7190 0.3772 2.3228 C 0 0 0 0 0 0 12.7268 0.5005 1.3485 C 0 0 0 0 0 0 12.3435 0.3421 0.0028 C 0 0 0 0 0 0 11.0890 0.0346 -0.3809 N 0 0 0 0 0 0 14.1266 0.8586 1.7496 C 0 0 0 0 0 0 14.3507 1.5348 2.7455 O 0 0 0 0 0 0 15.1235 0.3507 1.0330 N 0 0 0 0 0 0 5.5905 0.5118 -0.4104 S 0 0 0 0 0 0 5.7551 0.4836 1.3987 C 0 0 0 0 0 0 6.5377 -0.2927 1.9529 O 0 0 0 0 0 0 4.9172 1.4762 2.1376 C 0 0 0 0 0 0 5.1039 1.6093 3.5340 C 0 0 0 0 0 0 4.3418 2.5293 4.2802 C 0 0 0 0 0 0 3.3789 3.3291 3.6388 C 0 0 0 0 0 0 3.1786 3.2061 2.2518 C 0 0 0 0 0 0 3.9406 2.2863 1.5045 C 0 0 0 0 0 0 1.3752 -3.9874 -1.7535 H 0 0 0 0 0 0 1.5222 -1.7096 -2.7453 H 0 0 0 0 0 0 3.7219 -0.5813 -2.9536 H 0 0 0 0 0 0 5.6430 -4.0214 -1.1806 H 0 0 0 0 0 0 3.4385 -5.1394 -0.9740 H 0 0 0 0 0 0 6.1456 -0.7698 -2.9783 H 0 0 0 0 0 0 6.9161 -2.2674 -2.5428 H 0 0 0 0 0 0 8.1812 -0.5694 1.0576 H 0 0 0 0 0 0 9.6332 -0.0306 2.6682 H 0 0 0 0 0 0 11.9476 0.5139 3.3703 H 0 0 0 0 0 0 13.0622 0.4506 -0.7964 H 0 0 0 0 0 0 14.9564 -0.2559 0.2478 H 0 0 0 0 0 0 16.0609 0.5750 1.3287 H 0 0 0 0 0 0 5.8384 1.0031 4.0460 H 0 0 0 0 0 0 4.4965 2.6207 5.3458 H 0 0 0 0 0 0 2.7935 4.0352 4.2102 H 0 0 0 0 0 0 2.4374 3.8186 1.7586 H 0 0 0 0 0 0 3.7500 2.2216 0.4438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01492501 > 8_S_22_10_7_9 > -45.9008 > 5.25686e-05 > 1 > 8_S_22_10_7_9 > 8_S_22_10_7_9 > ZINC01492501-392 $$$$ ZINC01493707 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.0381 8.3615 5.3364 C 0 0 0 0 0 0 0.4976 7.8098 4.1565 C 0 0 0 0 0 0 -0.3403 7.1472 3.2312 C 0 0 0 0 0 0 -1.7188 7.0314 3.5174 C 0 0 0 0 0 0 -2.2562 7.5830 4.6977 C 0 0 0 0 0 0 -1.4149 8.2510 5.6085 C 0 0 0 0 0 0 -3.5918 7.4640 4.9515 O 0 0 0 0 0 0 0.1433 6.5890 2.1015 N 0 0 0 0 0 0 1.0811 6.9461 1.1577 C 0 0 0 0 0 0 1.1273 6.1286 0.1245 N 0 0 0 0 0 0 2.0342 6.5036 -0.7658 C 0 0 0 0 0 0 2.8386 7.5469 -0.7137 N 0 0 0 0 0 0 2.6542 8.2612 0.3863 C 0 0 0 0 0 0 1.8018 8.0384 1.3667 N 0 0 0 0 0 0 3.4156 9.3949 0.5676 N 0 0 0 0 0 0 4.3105 10.0719 -0.1825 C 0 0 0 0 0 0 5.2992 9.4071 -0.9424 C 0 0 0 0 0 0 6.2332 10.1431 -1.6967 C 0 0 0 0 0 0 6.1919 11.5500 -1.6937 C 0 0 0 0 0 0 5.2172 12.2223 -0.9343 C 0 0 0 0 0 0 4.2820 11.4849 -0.1774 C 0 0 0 0 0 0 5.1898 13.5871 -0.9391 O 0 0 0 0 0 0 2.2006 5.7359 -1.8974 N 0 0 0 0 0 0 1.7249 4.5485 -2.3283 C 0 0 0 0 0 0 0.3770 4.1683 -2.1391 C 0 0 0 0 0 0 -0.0896 2.9298 -2.6208 C 0 0 0 0 0 0 0.7827 2.0611 -3.3035 C 0 0 0 0 0 0 2.1249 2.4360 -3.5070 C 0 0 0 0 0 0 2.5906 3.6754 -3.0242 C 0 0 0 0 0 0 2.9800 1.6058 -4.1718 O 0 0 0 0 0 0 0.6121 8.8680 6.0341 H 0 0 0 0 0 0 1.5584 7.8977 3.9705 H 0 0 0 0 0 0 -2.3809 6.5238 2.8312 H 0 0 0 0 0 0 -1.8110 8.6785 6.5179 H 0 0 0 0 0 0 -3.8647 7.8660 5.7616 H 0 0 0 0 0 0 -0.3970 5.8086 1.7664 H 0 0 0 0 0 0 3.0910 9.8921 1.3798 H 0 0 0 0 0 0 5.3502 8.3279 -0.9522 H 0 0 0 0 0 0 6.9829 9.6268 -2.2774 H 0 0 0 0 0 0 6.9088 12.1137 -2.2733 H 0 0 0 0 0 0 3.5351 12.0048 0.4035 H 0 0 0 0 0 0 4.4881 13.9612 -0.4297 H 0 0 0 0 0 0 2.9837 6.0799 -2.4282 H 0 0 0 0 0 0 -0.3109 4.8238 -1.6249 H 0 0 0 0 0 0 -1.1208 2.6491 -2.4662 H 0 0 0 0 0 0 0.4102 1.1148 -3.6674 H 0 0 0 0 0 0 3.6238 3.9438 -3.1896 H 0 0 0 0 0 0 2.5854 0.7942 -4.4508 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01493707 > -178.264 > 6.1371e-05 > 1 > ZINC01493707-393 $$$$ ZINC01494284 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.9228 12.1372 -0.7263 C 0 0 0 0 0 0 2.9596 10.9890 -0.5070 C 0 0 0 0 0 0 3.3710 9.8482 0.2121 C 0 0 0 0 0 0 2.4774 8.7776 0.4106 C 0 0 0 0 0 0 1.1634 8.8408 -0.1020 C 0 0 0 0 0 0 0.7598 9.9792 -0.8339 C 0 0 0 0 0 0 1.6531 11.0499 -1.0336 C 0 0 0 0 0 0 0.2710 7.7585 0.1026 N 0 0 0 0 0 0 -1.0637 7.7614 0.4800 C 0 0 0 0 0 0 -1.4843 6.4663 0.5298 C 0 0 0 0 0 0 -0.3290 5.7053 0.1869 C 0 0 0 0 0 0 0.7126 6.4913 -0.0528 N 0 0 0 0 0 0 -0.1906 4.2431 0.0907 C 0 0 0 0 0 0 0.9949 3.6518 -0.4027 C 0 0 0 0 0 0 1.1189 2.2519 -0.4938 C 0 0 0 0 0 0 0.0612 1.4153 -0.0850 C 0 0 0 0 0 0 -1.1303 1.9989 0.3954 C 0 0 0 0 0 0 -1.2525 3.3991 0.4838 C 0 0 0 0 0 0 0.2119 0.0823 -0.1731 N 0 0 0 0 0 0 -0.4949 -1.1632 0.7856 S 0 0 0 0 0 0 -1.9305 -1.1583 0.4683 O 0 0 0 0 0 0 0.3459 -2.3422 0.5358 O 0 0 0 0 0 0 -0.2343 -0.5991 2.4666 C 0 0 0 0 0 0 1.0564 -0.6619 3.0229 C 0 0 0 0 0 0 1.2761 -0.2029 4.3376 C 0 0 0 0 0 0 0.2016 0.3216 5.1016 C 0 0 0 0 0 0 -1.0859 0.3738 4.5277 C 0 0 0 0 0 0 -1.3094 -0.0843 3.2142 C 0 0 0 0 0 0 0.3249 0.7929 6.3894 O 0 0 0 0 0 0 1.6081 0.7587 6.9972 C 0 0 0 0 0 0 -1.7523 8.9342 0.7558 N 0 0 0 0 0 0 4.4926 11.9797 -1.6424 H 0 0 0 0 0 0 3.3888 13.0840 -0.8119 H 0 0 0 0 0 0 4.6241 12.2212 0.1044 H 0 0 0 0 0 0 4.3731 9.7852 0.6111 H 0 0 0 0 0 0 2.7972 7.9028 0.9582 H 0 0 0 0 0 0 -0.2329 10.0263 -1.2571 H 0 0 0 0 0 0 1.3329 11.9132 -1.5991 H 0 0 0 0 0 0 -2.4696 6.1100 0.7832 H 0 0 0 0 0 0 1.8191 4.2761 -0.7172 H 0 0 0 0 0 0 2.0392 1.8331 -0.8739 H 0 0 0 0 0 0 -1.9680 1.3837 0.6888 H 0 0 0 0 0 0 -2.1743 3.8187 0.8564 H 0 0 0 0 0 0 0.9981 -0.2461 -0.7084 H 0 0 0 0 0 0 1.8690 -1.0627 2.4350 H 0 0 0 0 0 0 2.2772 -0.2641 4.7359 H 0 0 0 0 0 0 -1.9093 0.7702 5.1040 H 0 0 0 0 0 0 -2.2966 -0.0432 2.7777 H 0 0 0 0 0 0 1.9837 -0.2622 7.0786 H 0 0 0 0 0 0 2.3268 1.3666 6.4461 H 0 0 0 0 0 0 1.5388 1.1651 8.0062 H 0 0 0 0 0 0 -1.2784 9.8264 0.7691 H 0 0 0 0 0 0 -2.7098 8.9625 1.0717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01494284 > -6.73451 > 7.22917e-05 > 1 > ZINC01494284-394 $$$$ ZINC01496604 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -8.4185 1.9086 1.0225 C 0 0 0 0 0 0 -6.8961 1.9740 1.1567 C 0 0 0 0 0 0 -6.3443 0.8109 0.5570 O 0 0 0 0 0 0 -4.9743 0.6672 0.5499 C 0 0 0 0 0 0 -4.4582 -0.4848 -0.0740 C 0 0 0 0 0 0 -3.0708 -0.7161 -0.1306 C 0 0 0 0 0 0 -2.1719 0.2089 0.4366 C 0 0 0 0 0 0 -2.6816 1.3621 1.0703 C 0 0 0 0 0 0 -4.0696 1.5926 1.1255 C 0 0 0 0 0 0 -0.8526 -0.0480 0.3755 N 0 0 0 0 0 0 0.2981 0.7360 0.3781 C 0 0 0 0 0 0 0.3652 2.0636 0.5005 N 0 0 0 0 0 0 1.7184 2.3799 0.4366 N 0 0 0 0 0 0 2.3682 1.2202 0.2792 C 0 0 0 0 0 0 1.5128 0.1852 0.2380 N 0 0 0 0 0 0 1.8290 -1.1830 0.0902 C 0 0 0 0 0 0 1.6749 -2.0639 1.1803 C 0 0 0 0 0 0 1.9772 -3.4315 1.0329 C 0 0 0 0 0 0 2.4372 -3.9342 -0.2100 C 0 0 0 0 0 0 2.5854 -3.0438 -1.2921 C 0 0 0 0 0 0 2.2842 -1.6762 -1.1493 C 0 0 0 0 0 0 2.7551 -5.2534 -0.4447 O 0 0 0 0 0 0 2.6348 -6.1790 0.6259 C 0 0 0 0 0 0 3.0526 -7.5597 0.1170 C 0 0 0 0 0 0 4.1202 1.0393 0.1511 S 0 0 0 0 0 0 4.6010 2.7967 0.2863 C 0 0 0 0 0 0 6.1058 3.0598 0.2158 C 0 0 0 0 0 0 6.5335 4.2066 0.3340 O 0 0 0 0 0 0 6.9188 2.0122 0.0223 N 0 0 0 0 0 0 8.2993 2.1844 -0.0664 N 0 0 0 0 0 0 -8.8156 1.0229 1.5188 H 0 0 0 0 0 0 -8.8883 2.7842 1.4704 H 0 0 0 0 0 0 -8.7154 1.8669 -0.0256 H 0 0 0 0 0 0 -6.6229 2.0248 2.2119 H 0 0 0 0 0 0 -6.5226 2.8720 0.6618 H 0 0 0 0 0 0 -5.1382 -1.1978 -0.5158 H 0 0 0 0 0 0 -2.7113 -1.6087 -0.6205 H 0 0 0 0 0 0 -2.0185 2.0832 1.5247 H 0 0 0 0 0 0 -4.4117 2.4893 1.6177 H 0 0 0 0 0 0 -0.6510 -1.0108 0.1588 H 0 0 0 0 0 0 1.3249 -1.6942 2.1341 H 0 0 0 0 0 0 1.8484 -4.0746 1.8899 H 0 0 0 0 0 0 2.9357 -3.4185 -2.2430 H 0 0 0 0 0 0 2.4050 -1.0118 -1.9931 H 0 0 0 0 0 0 3.2768 -5.8854 1.4579 H 0 0 0 0 0 0 1.6046 -6.2167 0.9835 H 0 0 0 0 0 0 2.9767 -8.3071 0.9067 H 0 0 0 0 0 0 2.4178 -7.8790 -0.7098 H 0 0 0 0 0 0 4.0835 -7.5490 -0.2372 H 0 0 0 0 0 0 4.1205 3.3632 -0.5120 H 0 0 0 0 0 0 4.2307 3.1986 1.2300 H 0 0 0 0 0 0 6.5253 1.0852 -0.0782 H 0 0 0 0 0 0 8.4692 3.1437 -0.3721 H 0 0 0 0 0 0 8.7038 2.0968 0.8640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01496604 > -3.14011 > 7.27091e-05 > 1 > ZINC01496604-395 $$$$ ZINC01501737 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.7318 2.8589 1.9917 C 0 0 0 0 0 0 -1.5955 3.3111 1.0982 C 0 0 0 0 0 0 -0.8400 2.3642 0.3780 C 0 0 0 0 0 0 0.2072 2.7889 -0.4612 C 0 0 0 0 0 0 0.5100 4.1599 -0.5749 C 0 0 0 0 0 0 -0.2285 5.1174 0.1608 C 0 0 0 0 0 0 -1.2899 4.6830 0.9845 C 0 0 0 0 0 0 0.0737 6.5844 0.0491 C 0 0 0 0 0 0 -0.8281 7.4150 0.1343 O 0 0 0 0 0 0 1.3817 6.8679 -0.0377 N 0 0 0 0 0 0 2.0084 8.1244 -0.2000 C 0 0 0 0 0 0 1.3651 9.2375 -0.5756 N 0 0 0 0 0 0 2.2198 10.3228 -0.6806 N 0 0 0 0 0 0 3.4842 10.0057 -0.3714 C 0 0 0 0 0 0 3.7389 8.3114 0.0346 S 0 0 0 0 0 0 4.5816 11.0209 -0.3594 C 0 0 0 0 0 0 4.6266 11.6847 1.0196 C 0 0 0 0 0 0 5.6995 11.7586 1.6176 O 0 0 0 0 0 0 3.4733 12.1745 1.5063 N 0 0 0 0 0 0 3.3484 12.7720 2.7137 N 0 0 0 0 0 0 2.1631 13.1127 3.0764 C 0 0 0 0 0 0 1.8971 13.7706 4.3654 C 0 0 0 0 0 0 2.9388 14.0737 5.2735 C 0 0 0 0 0 0 2.6565 14.7044 6.5012 C 0 0 0 0 0 0 1.3285 15.0372 6.8313 C 0 0 0 0 0 0 0.2866 14.7390 5.9344 C 0 0 0 0 0 0 0.5693 14.1085 4.7068 C 0 0 0 0 0 0 1.0411 15.6473 8.0151 O 0 0 0 0 0 0 -2.3691 2.6894 3.0057 H 0 0 0 0 0 0 -3.5190 3.6127 2.0298 H 0 0 0 0 0 0 -3.1730 1.9321 1.6241 H 0 0 0 0 0 0 -1.0673 1.3107 0.4581 H 0 0 0 0 0 0 0.7724 2.0605 -1.0246 H 0 0 0 0 0 0 1.3015 4.4651 -1.2438 H 0 0 0 0 0 0 -1.8706 5.4134 1.5319 H 0 0 0 0 0 0 1.9939 6.0753 0.0462 H 0 0 0 0 0 0 5.5337 10.5358 -0.5748 H 0 0 0 0 0 0 4.4058 11.7720 -1.1294 H 0 0 0 0 0 0 2.6195 12.0546 0.9748 H 0 0 0 0 0 0 1.3111 12.9151 2.4230 H 0 0 0 0 0 0 3.9628 13.8238 5.0329 H 0 0 0 0 0 0 3.4680 14.9261 7.1784 H 0 0 0 0 0 0 -0.7319 14.9944 6.1890 H 0 0 0 0 0 0 -0.2438 13.8865 4.0308 H 0 0 0 0 0 0 1.7991 15.8097 8.5549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01501737 > -5.52792 > 0.000135025 > 1 > ZINC01501737-396 $$$$ ZINC01501742 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 15.6554 2.5731 -1.4315 C 0 0 0 0 0 0 14.2860 3.1367 -1.1132 C 0 0 0 0 0 0 13.2428 3.0328 -2.0549 C 0 0 0 0 0 0 11.9712 3.5628 -1.7621 C 0 0 0 0 0 0 11.7245 4.1924 -0.5228 C 0 0 0 0 0 0 12.7816 4.3120 0.4108 C 0 0 0 0 0 0 14.0539 3.7826 0.1177 C 0 0 0 0 0 0 10.3634 4.7573 -0.2325 C 0 0 0 0 0 0 9.6719 5.2138 -1.1401 O 0 0 0 0 0 0 9.9721 4.6125 1.0422 N 0 0 0 0 0 0 8.7846 5.0618 1.6636 C 0 0 0 0 0 0 7.9438 5.9494 1.1168 N 0 0 0 0 0 0 6.8707 6.2303 1.9467 N 0 0 0 0 0 0 6.9214 5.5405 3.0941 C 0 0 0 0 0 0 8.3371 4.5082 3.2693 S 0 0 0 0 0 0 5.8465 5.6333 4.1291 C 0 0 0 0 0 0 4.7569 4.6076 3.8051 C 0 0 0 0 0 0 4.3593 3.8513 4.6908 O 0 0 0 0 0 0 4.2725 4.5973 2.5516 N 0 0 0 0 0 0 3.3251 3.7399 2.1103 N 0 0 0 0 0 0 3.0309 3.7873 0.8606 C 0 0 0 0 0 0 2.0166 2.9111 0.2572 C 0 0 0 0 0 0 1.2391 1.9639 0.8845 C 0 0 0 0 0 0 0.4269 1.3870 -0.0815 N 0 0 0 0 0 0 -0.2413 0.6592 0.1204 H 0 0 0 0 0 0 0.6594 1.9379 -1.3279 C 0 0 0 0 0 0 1.6771 2.9197 -1.1400 C 0 0 0 0 0 0 2.1022 3.6373 -2.2856 C 0 0 0 0 0 0 1.5389 3.3880 -3.5543 C 0 0 0 0 0 0 0.5348 2.4130 -3.7078 C 0 0 0 0 0 0 0.0922 1.6834 -2.5891 C 0 0 0 0 0 0 1.1738 1.5345 2.3169 C 0 0 0 0 0 0 16.2630 3.3251 -1.9355 H 0 0 0 0 0 0 16.1727 2.2656 -0.5223 H 0 0 0 0 0 0 15.5759 1.7026 -2.0833 H 0 0 0 0 0 0 13.4127 2.5523 -3.0079 H 0 0 0 0 0 0 11.1780 3.4864 -2.4935 H 0 0 0 0 0 0 12.6352 4.8242 1.3505 H 0 0 0 0 0 0 14.8541 3.8828 0.8373 H 0 0 0 0 0 0 10.6077 4.0956 1.6243 H 0 0 0 0 0 0 5.4221 6.6372 4.1399 H 0 0 0 0 0 0 6.2676 5.4363 5.1151 H 0 0 0 0 0 0 4.6623 5.2275 1.8613 H 0 0 0 0 0 0 3.5400 4.4933 0.2024 H 0 0 0 0 0 0 2.8719 4.3875 -2.1885 H 0 0 0 0 0 0 1.8798 3.9476 -4.4147 H 0 0 0 0 0 0 0.1066 2.2258 -4.6829 H 0 0 0 0 0 0 -0.6767 0.9346 -2.7022 H 0 0 0 0 0 0 2.1400 1.1544 2.6508 H 0 0 0 0 0 0 0.9099 2.3744 2.9605 H 0 0 0 0 0 0 0.4341 0.7493 2.4715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01501742 > 0.342208 > 5.31312e-05 > 1 > ZINC01501742-397 $$$$ ZINC01501815 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.1325 -0.5058 -6.9495 C 0 0 0 0 0 0 3.3836 0.8334 -6.5489 O 0 0 0 0 0 0 3.7803 1.0607 -5.2502 C 0 0 0 0 0 0 4.0144 2.4028 -4.8843 C 0 0 0 0 0 0 4.4203 2.7334 -3.5763 C 0 0 0 0 0 0 4.5960 1.7120 -2.6251 C 0 0 0 0 0 0 4.3701 0.3672 -2.9722 C 0 0 0 0 0 0 3.9626 0.0403 -4.2813 C 0 0 0 0 0 0 5.0799 2.1349 -0.9519 S 0 0 0 0 0 0 5.8053 3.4126 -0.9596 O 0 0 0 0 0 0 5.6043 0.9476 -0.2624 O 0 0 0 0 0 0 3.5866 2.5036 -0.1852 N 0 0 0 0 0 0 2.4292 1.8218 -0.2513 C 0 0 0 0 0 0 2.3909 0.4215 -0.0966 C 0 0 0 0 0 0 1.1616 -0.2605 -0.1786 C 0 0 0 0 0 0 -0.0349 0.4489 -0.4128 C 0 0 0 0 0 0 -0.0314 1.8542 -0.5669 C 0 0 0 0 0 0 1.2269 2.5179 -0.4761 C 0 0 0 0 0 0 0.9575 3.8578 -0.6725 N 0 0 0 0 0 0 1.6465 4.5839 -0.7717 H 0 0 0 0 0 0 -0.4039 4.0625 -0.8666 C 0 0 0 0 0 0 -1.0377 2.8477 -0.8162 C 0 0 0 0 0 0 -0.9277 5.4213 -1.1042 C 0 0 0 0 0 0 -1.9975 5.5956 -1.6775 O 0 0 0 0 0 0 -0.2002 6.4241 -0.6105 N 0 0 0 0 0 0 -0.5689 7.8233 -0.7231 C 0 0 0 0 0 0 0.3928 8.6912 0.0610 C 0 0 0 0 0 0 0.7760 8.3390 1.3701 C 0 0 0 0 0 0 1.6815 9.1710 2.0521 C 0 0 0 0 0 0 2.2108 10.2818 1.5073 N 0 0 0 0 0 0 1.8446 10.6152 0.2556 C 0 0 0 0 0 0 0.9423 9.8535 -0.5072 C 0 0 0 0 0 0 4.0276 -1.1230 -6.8616 H 0 0 0 0 0 0 2.3258 -0.9521 -6.3663 H 0 0 0 0 0 0 2.8269 -0.5168 -7.9957 H 0 0 0 0 0 0 3.8799 3.1843 -5.6181 H 0 0 0 0 0 0 4.6001 3.7613 -3.2980 H 0 0 0 0 0 0 4.5066 -0.4048 -2.2291 H 0 0 0 0 0 0 3.7953 -0.9998 -4.5152 H 0 0 0 0 0 0 3.5274 3.4709 0.0788 H 0 0 0 0 0 0 3.2976 -0.1353 0.0983 H 0 0 0 0 0 0 1.1372 -1.3343 -0.0557 H 0 0 0 0 0 0 -0.9717 -0.0857 -0.4752 H 0 0 0 0 0 0 -2.0963 2.6724 -0.9434 H 0 0 0 0 0 0 0.6114 6.2108 -0.0573 H 0 0 0 0 0 0 -0.5776 8.1143 -1.7750 H 0 0 0 0 0 0 -1.5793 7.9765 -0.3389 H 0 0 0 0 0 0 0.3726 7.4671 1.8641 H 0 0 0 0 0 0 1.9895 8.9363 3.0604 H 0 0 0 0 0 0 2.2853 11.5134 -0.1514 H 0 0 0 0 0 0 0.6853 10.1673 -1.5085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01501815 > -78.542 > 8.47571e-05 > 1 > ZINC01501815-398 $$$$ ZINC01502380 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.4388 -5.2740 -0.3624 C 0 0 0 0 0 0 2.0702 -3.8075 -0.2744 C 0 0 0 0 0 0 2.8674 -2.8388 -0.9164 C 0 0 0 0 0 0 2.5289 -1.4744 -0.8292 C 0 0 0 0 0 0 1.3859 -1.0636 -0.1095 C 0 0 0 0 0 0 0.6007 -2.0391 0.5502 C 0 0 0 0 0 0 0.9396 -3.4038 0.4638 C 0 0 0 0 0 0 1.0455 0.3968 -0.0226 C 0 0 0 0 0 0 1.9350 1.2450 -0.0227 O 0 0 0 0 0 0 -0.2702 0.6545 -0.0563 N 0 0 0 0 0 0 -0.9335 1.8980 0.0513 C 0 0 0 0 0 0 -0.3505 3.0199 0.4933 N 0 0 0 0 0 0 -1.2314 4.0888 0.5203 N 0 0 0 0 0 0 -2.4537 3.7510 0.0877 C 0 0 0 0 0 0 -2.6366 2.0547 -0.3480 S 0 0 0 0 0 0 -3.5623 4.7472 -0.0305 C 0 0 0 0 0 0 -3.4828 5.4137 -1.4066 C 0 0 0 0 0 0 -4.4945 5.4779 -2.1041 O 0 0 0 0 0 0 -2.2936 5.9157 -1.7805 N 0 0 0 0 0 0 -2.0590 6.5066 -2.9735 N 0 0 0 0 0 0 -0.8488 6.8548 -3.2241 C 0 0 0 0 0 0 -0.4716 7.5022 -4.4850 C 0 0 0 0 0 0 0.8050 7.8852 -4.8012 C 0 0 0 0 0 0 0.7771 8.4572 -6.0643 N 0 0 0 0 0 0 1.5937 8.8224 -6.5315 H 0 0 0 0 0 0 -0.5063 8.4530 -6.5818 C 0 0 0 0 0 0 -1.3334 7.8442 -5.5890 C 0 0 0 0 0 0 -2.7126 7.7221 -5.8897 C 0 0 0 0 0 0 -3.2401 8.1823 -7.1140 C 0 0 0 0 0 0 -2.3982 8.7783 -8.0719 C 0 0 0 0 0 0 -1.0234 8.9147 -7.8051 C 0 0 0 0 0 0 3.1163 -5.5403 0.4492 H 0 0 0 0 0 0 1.5522 -5.9048 -0.2916 H 0 0 0 0 0 0 2.9331 -5.4948 -1.3089 H 0 0 0 0 0 0 3.7447 -3.1351 -1.4736 H 0 0 0 0 0 0 3.1504 -0.7364 -1.3179 H 0 0 0 0 0 0 -0.2563 -1.7525 1.1421 H 0 0 0 0 0 0 0.3341 -4.1391 0.9744 H 0 0 0 0 0 0 -0.8566 -0.1491 -0.1995 H 0 0 0 0 0 0 -4.5224 4.2452 0.0897 H 0 0 0 0 0 0 -3.4760 5.4992 0.7538 H 0 0 0 0 0 0 -1.4931 5.8057 -1.1702 H 0 0 0 0 0 0 -0.0589 6.6720 -2.4933 H 0 0 0 0 0 0 1.7222 7.7968 -4.2346 H 0 0 0 0 0 0 -3.3710 7.2663 -5.1638 H 0 0 0 0 0 0 -4.2971 8.0757 -7.3157 H 0 0 0 0 0 0 -2.8085 9.1292 -9.0086 H 0 0 0 0 0 0 -0.3749 9.3708 -8.5369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC01502380 > 1.65901 > 7.16785e-05 > 1 > ZINC01502380-399 $$$$ ZINC01507333 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.2674 -3.8697 -9.4617 C 0 0 0 0 0 0 -5.7519 -4.6740 -8.2520 C 0 0 0 0 0 0 -4.5652 -5.5368 -8.7335 C 0 0 0 0 0 0 -6.8580 -5.6298 -7.7635 C 0 0 0 0 0 0 -5.3689 -3.7072 -7.1167 C 0 0 0 0 0 0 -6.3521 -2.8497 -6.5700 C 0 0 0 0 0 0 -6.0383 -1.9525 -5.5308 C 0 0 0 0 0 0 -4.7297 -1.8898 -5.0104 C 0 0 0 0 0 0 -3.7412 -2.7419 -5.5497 C 0 0 0 0 0 0 -4.0563 -3.6388 -6.5891 C 0 0 0 0 0 0 -4.4293 -0.9433 -3.9247 C 0 0 0 0 0 0 -3.2566 -0.8415 -3.4085 N 0 0 0 0 0 0 -3.0951 0.0649 -2.4134 N 0 0 0 0 0 0 -1.9459 0.2997 -1.7645 C 0 0 0 0 0 0 -0.8941 -0.2924 -2.0026 O 0 0 0 0 0 0 -2.0849 1.3552 -0.7122 C 0 0 0 0 0 0 -1.1329 1.8116 0.1651 C 0 0 0 0 0 0 -1.7993 2.7804 0.9024 N 0 0 0 0 0 0 -3.0816 2.9104 0.4851 N 0 0 0 0 0 0 -3.2675 2.0712 -0.4823 N 0 0 0 0 0 0 -1.3278 3.5693 1.9776 C 0 0 0 0 0 0 -1.5543 4.9755 2.0820 C 0 0 0 0 0 0 -1.0134 5.4427 3.1749 N 0 0 0 0 0 0 -0.4269 4.3227 3.7867 O 0 0 0 0 0 0 -0.6388 3.1661 3.0176 N 0 0 0 0 0 0 -2.2274 5.8207 1.1865 N 0 0 0 0 0 0 0.2681 1.4672 0.3916 C 0 0 0 0 0 0 1.2774 2.4477 0.2694 C 0 0 0 0 0 0 2.6271 2.1190 0.5012 C 0 0 0 0 0 0 2.9806 0.8029 0.8534 C 0 0 0 0 0 0 1.9825 -0.1825 0.9707 C 0 0 0 0 0 0 0.6335 0.1498 0.7409 C 0 0 0 0 0 0 -5.5109 -3.1693 -9.8177 H 0 0 0 0 0 0 -6.5258 -4.5240 -10.2949 H 0 0 0 0 0 0 -7.1594 -3.2912 -9.2222 H 0 0 0 0 0 0 -4.1667 -6.1585 -7.9308 H 0 0 0 0 0 0 -4.8654 -6.2108 -9.5366 H 0 0 0 0 0 0 -3.7520 -4.9229 -9.1228 H 0 0 0 0 0 0 -7.7658 -5.0985 -7.4785 H 0 0 0 0 0 0 -7.1371 -6.3457 -8.5373 H 0 0 0 0 0 0 -6.5278 -6.1996 -6.8940 H 0 0 0 0 0 0 -7.3637 -2.8734 -6.9465 H 0 0 0 0 0 0 -6.8142 -1.3122 -5.1368 H 0 0 0 0 0 0 -2.7297 -2.7139 -5.1686 H 0 0 0 0 0 0 -3.2622 -4.2660 -6.9629 H 0 0 0 0 0 0 -5.2448 -0.3161 -3.5604 H 0 0 0 0 0 0 -3.9000 0.6090 -2.1361 H 0 0 0 0 0 0 -2.6615 5.4739 0.3436 H 0 0 0 0 0 0 -2.3177 6.8051 1.3883 H 0 0 0 0 0 0 1.0214 3.4600 -0.0065 H 0 0 0 0 0 0 3.3918 2.8759 0.4059 H 0 0 0 0 0 0 4.0158 0.5479 1.0283 H 0 0 0 0 0 0 2.2501 -1.1956 1.2330 H 0 0 0 0 0 0 -0.1234 -0.6164 0.8269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01507333 > 37.7312 > 8.37095e-05 > 1 > ZINC01507333-400 $$$$ ZINC01511304 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.6079 16.7894 7.2428 C 0 0 0 0 0 0 -2.4658 16.2961 6.3653 C 0 0 0 0 0 0 -1.3195 16.6622 6.6078 O 0 0 0 0 0 0 -2.8074 15.4566 5.3726 N 0 0 0 0 0 0 -1.9733 14.8424 4.3995 C 0 0 0 0 0 0 -2.4549 13.6682 3.7788 C 0 0 0 0 0 0 -1.6876 13.0140 2.7943 C 0 0 0 0 0 0 -0.4392 13.5437 2.4170 C 0 0 0 0 0 0 0.0481 14.7192 3.0172 C 0 0 0 0 0 0 -0.7192 15.3712 4.0028 C 0 0 0 0 0 0 0.5571 12.6973 1.1917 S 0 0 0 0 0 0 0.0330 11.3318 1.0253 O 0 0 0 0 0 0 0.7487 13.5865 0.0397 O 0 0 0 0 0 0 2.0744 12.5476 1.9697 N 0 0 1 0 0 0 2.1469 11.5523 2.9614 N 0 0 0 0 0 0 2.6986 10.3786 2.6374 C 0 0 0 0 0 0 3.4571 10.2850 1.6695 O 0 0 0 0 0 0 2.2802 9.1574 3.5137 C 0 0 0 0 0 0 2.3386 7.8326 2.7222 C 0 0 0 0 0 0 1.7780 7.7489 1.4215 C 0 0 0 0 0 0 1.7846 6.5367 0.7050 C 0 0 0 0 0 0 2.3340 5.3791 1.2840 C 0 0 0 0 0 0 2.8686 5.4350 2.5834 C 0 0 0 0 0 0 2.8630 6.6482 3.2989 C 0 0 0 0 0 0 3.1985 9.1625 4.7545 C 0 0 0 0 0 0 4.6059 9.0863 4.6036 C 0 0 0 0 0 0 5.4547 9.0875 5.7270 C 0 0 0 0 0 0 4.9086 9.1612 7.0212 C 0 0 0 0 0 0 3.5135 9.2294 7.1896 C 0 0 0 0 0 0 2.6646 9.2280 6.0655 C 0 0 0 0 0 0 0.9206 9.3645 3.8731 O 0 0 0 0 0 0 -3.2345 17.4881 7.9923 H 0 0 0 0 0 0 -4.3583 17.3053 6.6439 H 0 0 0 0 0 0 -4.0800 15.9560 7.7628 H 0 0 0 0 0 0 -3.7781 15.1886 5.3516 H 0 0 0 0 0 0 -3.4119 13.2516 4.0583 H 0 0 0 0 0 0 -2.0508 12.1104 2.3262 H 0 0 0 0 0 0 1.0065 15.1169 2.7160 H 0 0 0 0 0 0 -0.3285 16.2800 4.4373 H 0 0 0 0 0 0 2.7691 12.3061 1.2570 H 0 0 0 0 0 0 1.4559 11.5606 3.7006 H 0 0 0 0 0 0 1.3471 8.6217 0.9505 H 0 0 0 0 0 0 1.3673 6.4965 -0.2910 H 0 0 0 0 0 0 2.3394 4.4485 0.7350 H 0 0 0 0 0 0 3.2799 4.5445 3.0365 H 0 0 0 0 0 0 3.2624 6.6498 4.3026 H 0 0 0 0 0 0 5.0405 9.0201 3.6151 H 0 0 0 0 0 0 6.5255 9.0297 5.5943 H 0 0 0 0 0 0 5.5590 9.1614 7.8841 H 0 0 0 0 0 0 3.0919 9.2804 8.1831 H 0 0 0 0 0 0 1.5968 9.2730 6.2238 H 0 0 0 0 0 0 0.4254 9.2301 3.0768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 31 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01511304 > 16.2107 > 0.000121961 > 1 > 14_R_11_15_40 > 14_R_11_15_40 > ZINC01511304-401 $$$$ ZINC01512530 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.4816 -0.3099 -3.0471 C 0 0 0 0 0 0 6.9680 -0.8142 -1.6953 C 0 0 0 0 0 0 6.2916 -0.5266 -0.4777 C 0 0 0 0 0 0 6.8312 -1.0511 0.7390 C 0 0 0 0 0 0 8.0236 -1.8351 0.7037 C 0 0 0 0 0 0 8.8444 -2.4889 1.7249 C 0 0 0 0 0 0 9.9275 -3.1542 1.1793 C 0 0 0 0 0 0 10.0072 -3.0355 -0.5598 S 0 0 0 0 0 0 8.5661 -2.0438 -0.6016 C 0 0 0 0 0 0 8.0804 -1.5700 -1.7803 N 0 0 0 0 0 0 10.9987 -3.9695 1.8101 C 0 0 0 0 0 0 10.8451 -4.5120 2.8989 O 0 0 0 0 0 0 12.1669 -4.0544 1.1817 N 0 0 0 0 0 0 8.5366 -2.4138 3.0992 N 0 0 0 0 0 0 6.1799 -0.7968 2.0398 C 0 0 0 0 0 0 6.2560 0.4707 2.6533 C 0 0 0 0 0 0 5.5915 0.7248 3.8687 C 0 0 0 0 0 0 4.8387 -0.2951 4.5002 C 0 0 0 0 0 0 4.7767 -1.5641 3.8939 C 0 0 0 0 0 0 5.4361 -1.8133 2.6759 C 0 0 0 0 0 0 4.1506 -0.1352 5.6820 O 0 0 0 0 0 0 4.1767 1.1415 6.3035 C 0 0 0 0 0 0 5.0625 0.3539 -0.4853 C 0 0 0 0 0 0 5.0755 1.4289 -1.0815 O 0 0 0 0 0 0 3.9938 -0.1426 0.1602 N 0 0 0 0 0 0 2.7363 0.4709 0.3950 C 0 0 0 0 0 0 2.0328 0.0913 1.5581 C 0 0 0 0 0 0 0.7707 0.6477 1.8418 C 0 0 0 0 0 0 0.1971 1.5813 0.9582 C 0 0 0 0 0 0 0.8865 1.9557 -0.2108 C 0 0 0 0 0 0 2.1496 1.4014 -0.4956 C 0 0 0 0 0 0 6.6356 0.7666 -3.1272 H 0 0 0 0 0 0 7.0193 -0.7824 -3.8703 H 0 0 0 0 0 0 5.4210 -0.5197 -3.1859 H 0 0 0 0 0 0 12.2938 -3.5907 0.2976 H 0 0 0 0 0 0 12.9004 -4.5849 1.6212 H 0 0 0 0 0 0 7.6909 -1.9739 3.4424 H 0 0 0 0 0 0 9.0439 -2.9906 3.7633 H 0 0 0 0 0 0 6.8179 1.2627 2.1784 H 0 0 0 0 0 0 5.6726 1.7140 4.2924 H 0 0 0 0 0 0 4.2135 -2.3532 4.3710 H 0 0 0 0 0 0 5.3758 -2.7966 2.2307 H 0 0 0 0 0 0 3.7476 1.9084 5.6571 H 0 0 0 0 0 0 3.5817 1.1096 7.2161 H 0 0 0 0 0 0 5.1915 1.4286 6.5818 H 0 0 0 0 0 0 4.1691 -0.9938 0.6687 H 0 0 0 0 0 0 2.4600 -0.6193 2.2510 H 0 0 0 0 0 0 0.2436 0.3586 2.7394 H 0 0 0 0 0 0 -0.7712 2.0090 1.1755 H 0 0 0 0 0 0 0.4472 2.6689 -0.8929 H 0 0 0 0 0 0 2.6522 1.6988 -1.4043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01512530 > 35.4853 > 8.32386e-05 > 1 > ZINC01512530-402 $$$$ ZINC01539417 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.6738 1.3027 8.4463 C 0 0 0 0 0 0 -2.7646 0.1521 7.6362 C 0 0 0 0 0 0 -1.5940 -0.5359 7.2570 C 0 0 0 0 0 0 -0.3387 -0.0663 7.6921 C 0 0 0 0 0 0 -0.2435 1.0804 8.5041 C 0 0 0 0 0 0 -1.4155 1.7668 8.8815 C 0 0 0 0 0 0 1.1590 -0.9226 7.2084 S 0 0 0 0 0 0 0.8272 -2.1116 6.4092 O 0 0 0 0 0 0 2.0718 -0.9946 8.3567 O 0 0 0 0 0 0 1.9282 0.1751 6.1219 N 0 0 0 0 0 0 1.5044 0.6909 4.9540 C 0 0 0 0 0 0 2.2537 1.7282 4.3606 C 0 0 0 0 0 0 1.8615 2.2795 3.1254 C 0 0 0 0 0 0 0.7121 1.7956 2.4666 C 0 0 0 0 0 0 -0.0458 0.7655 3.0602 C 0 0 0 0 0 0 0.3500 0.2153 4.2937 C 0 0 0 0 0 0 0.3049 2.3587 1.1205 C 0 0 0 0 0 0 0.8597 1.5030 -0.0303 C 0 0 0 0 0 0 0.8992 1.2271 -2.5100 C 0 0 0 0 0 0 0.1094 1.6835 -3.7456 C 0 0 1 0 0 0 0.4625 2.6623 -4.0784 H 0 0 0 0 0 0 0.1728 0.6908 -4.9155 C 0 0 0 0 0 0 -0.4188 1.3503 -6.0223 O 0 0 0 0 0 0 -0.4909 0.6807 -7.2240 C 0 0 0 0 0 0 -0.0253 -0.6423 -7.4334 C 0 0 0 0 0 0 -0.1426 -1.2473 -8.7006 C 0 0 0 0 0 0 -0.7244 -0.5393 -9.7694 C 0 0 0 0 0 0 -1.1880 0.7725 -9.5695 C 0 0 0 0 0 0 -1.0709 1.3764 -8.3037 C 0 0 0 0 0 0 -0.8448 -1.1105 -11.0001 O 0 0 0 0 0 0 -1.2369 1.7923 -3.3176 O 0 0 0 0 0 0 -3.5726 1.8259 8.7425 H 0 0 0 0 0 0 -3.7317 -0.2065 7.3135 H 0 0 0 0 0 0 -1.6520 -1.4243 6.6450 H 0 0 0 0 0 0 0.7271 1.4193 8.8362 H 0 0 0 0 0 0 -1.3502 2.6439 9.5098 H 0 0 0 0 0 0 2.8178 0.4927 6.4707 H 0 0 0 0 0 0 3.1404 2.1087 4.8480 H 0 0 0 0 0 0 2.4563 3.0725 2.6952 H 0 0 0 0 0 0 -0.9321 0.3782 2.5783 H 0 0 0 0 0 0 -0.2382 -0.5874 4.7122 H 0 0 0 0 0 0 0.6599 3.3881 1.0464 H 0 0 0 0 0 0 -0.7850 2.4042 1.0789 H 0 0 0 0 0 0 0.4958 0.4785 0.0710 H 0 0 0 0 0 0 1.9486 1.4597 0.0338 H 0 0 0 0 0 0 1.9751 1.3153 -2.6711 H 0 0 0 0 0 0 0.6864 0.1742 -2.3132 H 0 0 0 0 0 0 1.2127 0.4515 -5.1461 H 0 0 0 0 0 0 -0.3490 -0.2375 -4.6745 H 0 0 0 0 0 0 0.4262 -1.2210 -6.6432 H 0 0 0 0 0 0 0.2167 -2.2559 -8.8431 H 0 0 0 0 0 0 -1.6344 1.3162 -10.3899 H 0 0 0 0 0 0 -1.4312 2.3850 -8.1658 H 0 0 0 0 0 0 -0.5158 -1.9939 -11.0635 H 0 0 0 0 0 0 -1.7753 1.8755 -4.1031 H 0 0 0 0 0 0 0.4669 2.0356 -1.3513 N 0 3 0 0 0 0 0.7841 2.9862 -1.4680 H 0 0 0 0 0 0 -0.5458 2.0387 -1.4544 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 31 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC01539417 > 20_S_31_22_19_21 > -0.553607 > 4.7535e-05 > 1 > 20_S_31_22_19_21 > 20_S_31_22_19_21 > ZINC01539417-403 $$$$ ZINC01539421 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.6024 1.4235 8.4815 C 0 0 0 0 0 0 -2.7330 0.2670 7.6854 C 0 0 0 0 0 0 -1.5854 -0.4544 7.2984 C 0 0 0 0 0 0 -0.3128 -0.0122 7.7116 C 0 0 0 0 0 0 -0.1779 1.1404 8.5096 C 0 0 0 0 0 0 -1.3270 1.8603 8.8948 C 0 0 0 0 0 0 1.1561 -0.9112 7.2177 S 0 0 0 0 0 0 0.7837 -2.0996 6.4356 O 0 0 0 0 0 0 2.0818 -0.9946 8.3548 O 0 0 0 0 0 0 1.9385 0.1552 6.1097 N 0 0 0 0 0 0 1.5129 0.6687 4.9415 C 0 0 0 0 0 0 2.2812 1.6793 4.3265 C 0 0 0 0 0 0 1.8873 2.2268 3.0902 C 0 0 0 0 0 0 0.7171 1.7659 2.4517 C 0 0 0 0 0 0 -0.0596 0.7627 3.0670 C 0 0 0 0 0 0 0.3379 0.2163 4.3015 C 0 0 0 0 0 0 0.3072 2.3242 1.1046 C 0 0 0 0 0 0 0.8245 1.4416 -0.0433 C 0 0 0 0 0 0 0.8257 1.1375 -2.5200 C 0 0 0 0 0 0 0.0345 1.6006 -3.7526 C 0 0 1 0 0 0 0.4104 2.5652 -4.1014 H 0 0 0 0 0 0 0.0588 0.5915 -4.9102 C 0 0 0 0 0 0 -0.5247 1.2487 -6.0234 O 0 0 0 0 0 0 -0.6218 0.5615 -7.2136 C 0 0 0 0 0 0 -0.1897 -0.7762 -7.4024 C 0 0 0 0 0 0 -0.3308 -1.3977 -8.6593 C 0 0 0 0 0 0 -0.9012 -0.6961 -9.7363 C 0 0 0 0 0 0 -1.3321 0.6300 -9.5577 C 0 0 0 0 0 0 -1.1921 1.2529 -8.3022 C 0 0 0 0 0 0 -1.0343 -1.2965 -10.9406 F 0 0 0 0 0 0 -1.3033 1.7511 -3.3111 O 0 0 0 0 0 0 -3.4836 1.9725 8.7838 H 0 0 0 0 0 0 -3.7132 -0.0704 7.3795 H 0 0 0 0 0 0 -1.6740 -1.3476 6.6970 H 0 0 0 0 0 0 0.8053 1.4581 8.8252 H 0 0 0 0 0 0 -1.2312 2.7421 9.5126 H 0 0 0 0 0 0 2.8406 0.4531 6.4433 H 0 0 0 0 0 0 3.1838 2.0419 4.7981 H 0 0 0 0 0 0 2.4970 2.9990 2.6432 H 0 0 0 0 0 0 -0.9619 0.3934 2.6010 H 0 0 0 0 0 0 -0.2655 -0.5660 4.7369 H 0 0 0 0 0 0 0.6877 3.3432 1.0142 H 0 0 0 0 0 0 -0.7817 2.3977 1.0764 H 0 0 0 0 0 0 0.4355 0.4282 0.0744 H 0 0 0 0 0 0 1.9127 1.3705 0.0076 H 0 0 0 0 0 0 1.9017 1.1948 -2.6938 H 0 0 0 0 0 0 0.5873 0.0928 -2.3086 H 0 0 0 0 0 0 1.0897 0.3206 -5.1458 H 0 0 0 0 0 0 -0.4851 -0.3190 -4.6507 H 0 0 0 0 0 0 0.2529 -1.3540 -6.6064 H 0 0 0 0 0 0 -0.0027 -2.4165 -8.8054 H 0 0 0 0 0 0 -1.7696 1.1654 -10.3877 H 0 0 0 0 0 0 -1.5267 2.2724 -8.1784 H 0 0 0 0 0 0 -1.8491 1.8402 -4.0906 H 0 0 0 0 0 0 0.4287 1.9696 -1.3653 N 0 3 0 0 0 0 0.7691 2.9103 -1.4962 H 0 0 0 0 0 0 -0.5848 1.9981 -1.4552 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 31 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC01539421 > 20_S_31_22_19_21 > 3.83828 > 6.64877e-05 > 1 > 20_S_31_22_19_21 > 20_S_31_22_19_21 > ZINC01539421-404 $$$$ ZINC01539449 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -17.4100 10.9652 -3.7064 C 0 0 0 0 0 0 -16.5090 11.3996 -2.5475 C 0 0 0 0 0 0 -15.4306 10.4876 -2.4282 O 0 0 0 0 0 0 -14.5142 10.6812 -1.4685 C 0 0 0 0 0 0 -14.5216 11.6069 -0.6547 O 0 0 0 0 0 0 -13.4259 9.6078 -1.4820 C 0 0 0 0 0 0 -12.4762 9.8608 -0.4573 O 0 0 0 0 0 0 -11.4615 9.0121 -0.2875 C 0 0 0 0 0 0 -11.2697 8.0015 -0.9656 O 0 0 0 0 0 0 -10.5369 9.4317 0.8704 C 0 0 1 0 0 0 -10.2581 10.4643 0.6591 H 0 0 0 0 0 0 -11.2852 9.4303 2.2164 C 0 0 0 0 0 0 -9.2403 8.6257 0.9431 C 0 0 0 0 0 0 -8.0111 9.2538 0.6493 C 0 0 0 0 0 0 -6.8060 8.5286 0.7190 C 0 0 0 0 0 0 -6.8139 7.1675 1.0980 C 0 0 0 0 0 0 -8.0418 6.5367 1.3817 C 0 0 0 0 0 0 -9.2466 7.2618 1.3126 C 0 0 0 0 0 0 -5.6579 6.4262 1.1386 O 0 0 0 0 0 0 -4.6774 6.7186 2.0256 C 0 0 0 0 0 0 -4.7332 7.6245 2.8585 O 0 0 0 0 0 0 -3.4952 5.8106 1.8997 C 0 0 0 0 0 0 -2.3805 6.0121 2.7472 C 0 0 0 0 0 0 -1.2484 5.1792 2.6598 C 0 0 0 0 0 0 -1.2311 4.1245 1.7239 C 0 0 0 0 0 0 -2.3233 3.9209 0.8582 C 0 0 0 0 0 0 -3.4527 4.7584 0.9515 C 0 0 0 0 0 0 -0.0805 3.2621 1.6109 N 0 0 0 0 0 0 0.4829 2.6421 2.6675 C 0 0 0 0 0 0 1.6094 1.9488 2.4916 N 0 0 0 0 0 0 -18.2499 11.6505 -3.8215 H 0 0 0 0 0 0 -16.8597 10.9506 -4.6475 H 0 0 0 0 0 0 -17.8144 9.9671 -3.5367 H 0 0 0 0 0 0 -17.0785 11.4248 -1.6171 H 0 0 0 0 0 0 -16.1263 12.4059 -2.7250 H 0 0 0 0 0 0 -12.9357 9.6052 -2.4563 H 0 0 0 0 0 0 -13.8870 8.6302 -1.3355 H 0 0 0 0 0 0 -12.1698 10.0677 2.1814 H 0 0 0 0 0 0 -11.6128 8.4291 2.4961 H 0 0 0 0 0 0 -10.6458 9.8077 3.0143 H 0 0 0 0 0 0 -7.9858 10.2960 0.3653 H 0 0 0 0 0 0 -5.8750 9.0234 0.4845 H 0 0 0 0 0 0 -8.0648 5.4915 1.6520 H 0 0 0 0 0 0 -10.1800 6.7621 1.5282 H 0 0 0 0 0 0 -2.3897 6.8228 3.4647 H 0 0 0 0 0 0 -0.4010 5.3771 3.3016 H 0 0 0 0 0 0 -2.3186 3.1268 0.1245 H 0 0 0 0 0 0 -4.2851 4.5838 0.2830 H 0 0 0 0 0 0 0.1505 2.9051 0.6941 H 0 0 0 0 0 0 0.3541 2.2271 4.6984 H 0 0 0 0 0 0 2.0967 1.9468 1.6040 H 0 0 0 0 0 0 2.0546 1.4412 3.2442 H 0 0 0 0 0 0 -0.0533 2.6780 3.8912 N 0 3 0 0 0 0 -0.9297 3.1684 4.0332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 53 2 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01539449 > 10_S_8_13_12_11 > 14.7005 > 8.05389e-05 > 1 > 10_S_8_13_12_11 > 10_S_8_13_12_11 > ZINC01539449-405 $$$$ ZINC01539885 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 9.2426 5.6987 5.2973 C 0 0 0 0 0 0 8.3760 5.3684 4.0768 C 0 0 0 0 0 0 7.8284 6.6249 3.3854 C 0 0 0 0 0 0 6.9570 6.2834 2.1646 C 0 0 0 0 0 0 6.4537 7.4977 1.4025 C 0 0 0 0 0 0 5.9833 7.5776 0.1522 C 0 0 0 0 0 0 5.5367 8.9455 -0.0734 C 0 0 0 0 0 0 5.0669 9.4270 -1.1048 O 0 0 0 0 0 0 5.7555 9.5941 1.0960 N 0 0 0 0 0 0 6.3539 8.7257 1.9908 N 0 0 0 0 0 0 6.1764 8.8180 2.9799 H 0 0 0 0 0 0 5.5005 10.9542 1.4385 C 0 0 0 0 0 0 6.3111 11.5971 2.4038 C 0 0 0 0 0 0 6.0619 12.9335 2.7730 C 0 0 0 0 0 0 4.9960 13.6405 2.1855 C 0 0 0 0 0 0 4.1799 13.0091 1.2283 C 0 0 0 0 0 0 4.4289 11.6732 0.8580 C 0 0 0 0 0 0 5.8516 6.4660 -0.8724 C 0 0 0 0 0 0 4.6991 5.5257 -0.5764 C 0 0 0 0 0 0 3.3881 5.8725 -0.9563 C 0 0 0 0 0 0 2.3184 4.9987 -0.6799 C 0 0 0 0 0 0 2.5292 3.7694 -0.0126 C 0 0 0 0 0 0 3.8505 3.4389 0.3642 C 0 0 0 0 0 0 4.9268 4.2997 0.0787 C 0 0 0 0 0 0 1.3854 2.8828 0.3058 C 0 0 0 0 0 0 0.2299 3.4709 0.8760 C 0 0 0 0 0 0 -0.8937 2.7007 1.2273 C 0 0 0 0 0 0 -0.8784 1.3132 1.0151 C 0 0 0 0 0 0 0.2613 0.7133 0.4511 C 0 0 0 0 0 0 1.3950 1.4732 0.0874 C 0 0 0 0 0 0 2.5305 0.7411 -0.5071 C 0 0 0 0 0 0 4.1060 -0.6153 -0.7191 N 0 0 0 0 0 0 3.9043 0.0023 -1.8961 N 0 0 0 0 0 0 2.8852 0.8698 -1.7911 N 0 0 0 0 0 0 8.6741 6.2465 6.0492 H 0 0 0 0 0 0 9.6165 4.7868 5.7639 H 0 0 0 0 0 0 10.1043 6.3051 5.0173 H 0 0 0 0 0 0 7.5472 4.7289 4.3849 H 0 0 0 0 0 0 8.9626 4.7845 3.3659 H 0 0 0 0 0 0 8.6599 7.2576 3.0713 H 0 0 0 0 0 0 7.2469 7.2018 4.1050 H 0 0 0 0 0 0 6.0972 5.6815 2.4636 H 0 0 0 0 0 0 7.5358 5.6690 1.4736 H 0 0 0 0 0 0 7.1414 11.0757 2.8567 H 0 0 0 0 0 0 6.6918 13.4171 3.5053 H 0 0 0 0 0 0 4.8046 14.6660 2.4671 H 0 0 0 0 0 0 3.3599 13.5471 0.7751 H 0 0 0 0 0 0 3.7846 11.2060 0.1268 H 0 0 0 0 0 0 6.7830 5.9006 -0.9039 H 0 0 0 0 0 0 5.7235 6.8930 -1.8681 H 0 0 0 0 0 0 3.2004 6.8047 -1.4689 H 0 0 0 0 0 0 1.3222 5.2708 -0.9937 H 0 0 0 0 0 0 4.0482 2.4979 0.8592 H 0 0 0 0 0 0 5.9246 4.0009 0.3626 H 0 0 0 0 0 0 0.2118 4.5345 1.0589 H 0 0 0 0 0 0 -1.7609 3.1739 1.6629 H 0 0 0 0 0 0 -1.7306 0.7066 1.2816 H 0 0 0 0 0 0 0.2899 -0.3534 0.2813 H 0 0 0 0 0 0 3.2241 -0.1701 0.1885 N 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 34 2 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 M CHG 1 59 -1 M END > ZINC01539885 > 58.174 > 7.51985e-05 > 1 > ZINC01539885-406 $$$$ ZINC01542113 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.0968 -2.4211 -9.4260 C 0 0 0 0 0 0 1.0150 -1.4079 -9.7663 C 0 0 0 0 0 0 0.9757 -0.1825 -9.0790 C 0 0 0 0 0 0 0.0310 0.0735 -8.0426 C 0 0 0 0 0 0 -0.8807 -0.9599 -7.7269 C 0 0 0 0 0 0 -0.8508 -2.1970 -8.4055 C 0 0 0 0 0 0 -1.7990 -3.2383 -8.0412 C 0 0 0 0 0 0 -2.5538 -4.0617 -7.7445 N 0 0 0 0 0 0 0.2580 1.4038 -7.5416 C 0 0 0 0 0 0 1.3014 1.9194 -8.2687 C 0 0 0 0 0 0 1.7265 0.9688 -9.1830 N 0 0 0 0 0 0 2.4799 1.1207 -9.8393 H 0 0 0 0 0 0 -0.4944 2.0937 -6.4458 C 0 0 0 0 0 0 -0.1073 1.5523 -5.0611 C 0 0 0 0 0 0 -0.9276 2.1792 -3.9236 C 0 0 0 0 0 0 -0.5464 1.6011 -2.5467 C 0 0 0 0 0 0 -1.3738 1.2075 -0.2538 C 0 0 0 0 0 0 -2.3780 1.6710 0.8136 C 0 0 0 0 0 0 -2.1991 3.0857 1.1397 N 0 0 0 0 0 0 -2.1692 3.9922 -0.0075 C 0 0 0 0 0 0 -1.1774 3.5130 -1.0823 C 0 0 0 0 0 0 -2.2029 3.5385 2.4152 C 0 0 0 0 0 0 -2.9036 4.7224 2.7535 C 0 0 0 0 0 0 -2.9062 5.1950 4.0795 C 0 0 0 0 0 0 -2.2020 4.4721 5.0522 C 0 0 0 0 0 0 -1.4857 3.2866 4.7636 C 0 0 0 0 0 0 -1.5008 2.8339 3.4237 C 0 0 0 0 0 0 -0.9103 2.8640 6.0042 C 0 0 0 0 0 0 -1.2982 3.7826 6.9504 C 0 0 0 0 0 0 -2.0833 4.7670 6.3921 O 0 0 0 0 0 0 -0.9995 3.8442 8.3923 C 0 0 0 0 0 0 -0.2973 3.0042 8.9410 O 0 0 0 0 0 0 -1.5361 4.8586 9.0525 N 0 0 0 0 0 0 0.1189 -3.3687 -9.9484 H 0 0 0 0 0 0 1.7400 -1.5757 -10.5490 H 0 0 0 0 0 0 -1.6143 -0.7957 -6.9535 H 0 0 0 0 0 0 1.7765 2.8902 -8.2124 H 0 0 0 0 0 0 -1.5653 1.9639 -6.6090 H 0 0 0 0 0 0 -0.3145 3.1689 -6.4881 H 0 0 0 0 0 0 0.9575 1.7258 -4.8949 H 0 0 0 0 0 0 -0.2438 0.4695 -5.0527 H 0 0 0 0 0 0 -1.9875 2.0068 -4.1186 H 0 0 0 0 0 0 -0.7776 3.2589 -3.9470 H 0 0 0 0 0 0 0.4998 1.8137 -2.3169 H 0 0 0 0 0 0 -0.6282 0.5139 -2.6065 H 0 0 0 0 0 0 -1.6012 0.1771 -0.5327 H 0 0 0 0 0 0 -0.3655 1.2060 0.1651 H 0 0 0 0 0 0 -3.3993 1.5317 0.4543 H 0 0 0 0 0 0 -2.2964 1.0393 1.6993 H 0 0 0 0 0 0 -1.8838 4.9982 0.3074 H 0 0 0 0 0 0 -3.1764 4.0724 -0.4205 H 0 0 0 0 0 0 -0.1569 3.6247 -0.7104 H 0 0 0 0 0 0 -1.2652 4.1628 -1.9530 H 0 0 0 0 0 0 -3.4632 5.2722 2.0107 H 0 0 0 0 0 0 -3.4409 6.0910 4.3554 H 0 0 0 0 0 0 -0.9409 1.9420 3.1978 H 0 0 0 0 0 0 -0.2916 1.9991 6.1927 H 0 0 0 0 0 0 -2.1041 5.5093 8.5336 H 0 0 0 0 0 0 -1.3647 4.9456 10.0398 H 0 0 0 0 0 0 -1.4197 2.0914 -1.4479 N 0 3 0 0 0 0 -2.3744 2.0436 -1.7732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 60 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 60 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 60 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01542113 > 9.9647 > 5.06297e-05 > 1 > ZINC01542113-407 $$$$ ZINC01542209 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.7217 6.1919 0.0435 C 0 0 0 0 0 0 5.4055 6.5724 0.3665 C 0 0 0 0 0 0 4.3891 5.6002 0.4427 C 0 0 0 0 0 0 4.6808 4.2406 0.1955 C 0 0 0 0 0 0 6.0059 3.8646 -0.1268 C 0 0 0 0 0 0 7.0208 4.8387 -0.2036 C 0 0 0 0 0 0 3.5944 3.2451 0.3004 C 0 0 0 0 0 0 3.8202 1.9347 0.5478 C 0 0 0 0 0 0 2.7247 0.9639 0.6080 C 0 0 0 0 0 0 2.9263 -0.2279 0.8382 O 0 0 0 0 0 0 1.3715 1.5106 0.3726 C 0 0 0 0 0 0 0.2286 0.6845 0.4104 C 0 0 0 0 0 0 -1.0494 1.2308 0.1819 C 0 0 0 0 0 0 -1.1974 2.6145 -0.0882 C 0 0 0 0 0 0 -0.0462 3.4278 -0.1215 C 0 0 0 0 0 0 1.2353 2.8883 0.1062 C 0 0 0 0 0 0 2.3248 3.7275 0.0591 O 0 0 0 0 0 0 -2.4057 3.2342 -0.3245 O 0 0 0 0 0 0 -3.5809 2.4403 -0.3257 C 0 0 0 0 0 0 -4.7451 3.3927 -0.6346 C 0 0 1 0 0 0 -4.4852 4.0216 -1.4892 H 0 0 0 0 0 0 -6.0746 2.6682 -0.8939 C 0 0 0 0 0 0 -8.5279 3.0712 -0.6790 C 0 0 0 0 0 0 -9.6001 4.1580 -0.4932 C 0 0 0 0 0 0 -10.9844 3.5567 -0.3549 C 0 0 0 0 0 0 -11.9172 3.6394 -1.4142 C 0 0 0 0 0 0 -13.2010 3.0705 -1.2780 C 0 0 0 0 0 0 -13.5519 2.4136 -0.0825 C 0 0 0 0 0 0 -12.6242 2.3325 0.9672 C 0 0 0 0 0 0 -11.3465 2.9034 0.8430 C 0 0 0 0 0 0 -12.9998 1.6853 2.0989 O 0 0 0 0 0 0 -14.7797 1.8432 0.0959 O 0 0 0 0 0 0 -4.9726 4.2125 0.4981 O 0 0 0 0 0 0 7.5019 6.9376 -0.0150 H 0 0 0 0 0 0 5.1763 7.6108 0.5580 H 0 0 0 0 0 0 3.3846 5.9055 0.6975 H 0 0 0 0 0 0 6.2620 2.8363 -0.3326 H 0 0 0 0 0 0 8.0310 4.5478 -0.4540 H 0 0 0 0 0 0 4.8136 1.5542 0.7251 H 0 0 0 0 0 0 0.3349 -0.3722 0.6160 H 0 0 0 0 0 0 -1.8936 0.5600 0.2219 H 0 0 0 0 0 0 -0.1408 4.4840 -0.3268 H 0 0 0 0 0 0 -3.5065 1.6797 -1.1053 H 0 0 0 0 0 0 -3.7266 1.9373 0.6325 H 0 0 0 0 0 0 -6.0748 2.1750 -1.8675 H 0 0 0 0 0 0 -6.2174 1.8928 -0.1382 H 0 0 0 0 0 0 -8.7498 2.4823 -1.5710 H 0 0 0 0 0 0 -8.5537 2.3835 0.1688 H 0 0 0 0 0 0 -9.3975 4.7506 0.4010 H 0 0 0 0 0 0 -9.5947 4.8549 -1.3331 H 0 0 0 0 0 0 -11.6648 4.1421 -2.3372 H 0 0 0 0 0 0 -13.9065 3.1431 -2.0930 H 0 0 0 0 0 0 -10.6608 2.8322 1.6747 H 0 0 0 0 0 0 -13.8987 1.4067 1.9559 H 0 0 0 0 0 0 -15.3750 1.9730 -0.6277 H 0 0 0 0 0 0 -4.1188 4.5129 0.8050 H 0 0 0 0 0 0 -7.1737 3.6506 -0.7953 N 0 3 0 0 0 0 -7.1199 4.2946 -1.5699 H 0 0 0 0 0 0 -6.9285 4.1679 0.0465 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC01542209 > 20_R_33_19_22_21 > 3.1718 > 6.0686e-05 > 1 > 20_R_33_19_22_21 > 20_R_33_19_22_21 > ZINC01542209-408 $$$$ ZINC01544041 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 11.5951 4.6583 -1.7534 C 0 0 0 0 0 0 12.6283 5.4854 -1.2693 C 0 0 0 0 0 0 13.9268 5.3626 -1.8011 C 0 0 0 0 0 0 14.2050 4.3968 -2.7904 C 0 0 0 0 0 0 13.1675 3.5739 -3.2692 C 0 0 0 0 0 0 11.8527 3.6963 -2.7615 C 0 0 0 0 0 0 10.7805 2.8022 -3.2989 C 0 0 0 0 0 0 10.9876 1.9778 -4.1903 O 0 0 0 0 0 0 9.5799 3.0084 -2.7067 O 0 0 0 0 0 0 8.4848 2.2641 -3.0715 C 0 0 0 0 0 0 8.4040 0.8842 -2.7836 C 0 0 0 0 0 0 7.2551 0.1511 -3.1393 C 0 0 0 0 0 0 6.1633 0.7837 -3.7769 C 0 0 0 0 0 0 6.2433 2.1715 -4.0468 C 0 0 0 0 0 0 7.3929 2.9042 -3.6909 C 0 0 0 0 0 0 4.9631 -0.0273 -4.1396 C 0 0 0 0 0 0 4.8689 -1.2309 -3.8962 O 0 0 0 0 0 0 3.8136 0.6936 -4.8446 C 0 0 0 0 0 0 2.6260 -0.2250 -5.1956 C 0 0 0 0 0 0 1.5044 0.5322 -5.9034 C 0 0 0 0 0 0 1.6292 1.7373 -6.1127 O 0 0 0 0 0 0 0.4392 -0.2091 -6.2490 N 0 0 0 0 0 0 -0.7514 0.1820 -6.9082 C 0 0 0 0 0 0 -1.0248 1.4230 -7.3205 N 0 0 0 0 0 0 -2.2727 1.5155 -7.9397 C 0 0 0 0 0 0 -2.9440 0.3194 -7.9907 C 0 0 0 0 0 0 -2.0295 -0.9723 -7.2599 S 0 0 0 0 0 0 14.9741 6.2124 -1.2897 N 0 0 0 0 0 0 15.7990 6.9256 -2.0832 C 0 0 0 0 0 0 16.8096 7.6011 -1.5329 N 0 0 0 0 0 0 10.6026 4.7707 -1.3382 H 0 0 0 0 0 0 12.4028 6.2099 -0.4991 H 0 0 0 0 0 0 15.2050 4.2589 -3.1778 H 0 0 0 0 0 0 13.3850 2.8317 -4.0268 H 0 0 0 0 0 0 9.2252 0.3800 -2.2951 H 0 0 0 0 0 0 7.2146 -0.9072 -2.9190 H 0 0 0 0 0 0 5.4305 2.6977 -4.5265 H 0 0 0 0 0 0 7.4351 3.9633 -3.8993 H 0 0 0 0 0 0 4.1998 1.1509 -5.7558 H 0 0 0 0 0 0 3.4676 1.5036 -4.2021 H 0 0 0 0 0 0 2.2252 -0.6781 -4.2878 H 0 0 0 0 0 0 2.9627 -1.0376 -5.8410 H 0 0 0 0 0 0 0.4846 -1.1849 -6.0083 H 0 0 0 0 0 0 -2.6026 2.4740 -8.3147 H 0 0 0 0 0 0 -3.9180 0.1234 -8.4132 H 0 0 0 0 0 0 14.9252 6.4853 -0.3179 H 0 0 0 0 0 0 16.2441 7.5220 -4.0220 H 0 0 0 0 0 0 17.0236 7.5234 -0.5463 H 0 0 0 0 0 0 17.4373 8.1749 -2.0798 H 0 0 0 0 0 0 15.6352 6.9998 -3.4076 N 0 3 0 0 0 0 14.8494 6.5235 -3.8368 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 50 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01544041 > 1.51914 > 8.17828e-05 > 1 > ZINC01544041-409 $$$$ ZINC01544043 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -14.8772 12.5814 -0.3973 C 0 0 0 0 0 0 -14.1133 11.7616 0.5947 C 0 0 0 0 0 0 -14.5299 11.3754 1.8475 C 0 0 0 0 0 0 -13.3117 10.4249 2.6617 S 0 0 0 0 0 0 -12.2750 10.6036 1.2563 C 0 0 0 0 0 0 -12.8338 11.3067 0.2693 N 0 0 0 0 0 0 -10.9928 10.0108 1.1956 N 0 0 0 0 0 0 -10.0238 10.1800 0.2826 C 0 0 0 0 0 0 -10.0270 11.0118 -0.6218 O 0 0 0 0 0 0 -8.8067 9.3271 0.5086 C 0 0 0 0 0 0 -7.5259 9.8500 0.2275 C 0 0 0 0 0 0 -6.3737 9.0614 0.4114 C 0 0 0 0 0 0 -6.4849 7.7359 0.8768 C 0 0 0 0 0 0 -7.7673 7.1978 1.1308 C 0 0 0 0 0 0 -8.9202 7.9878 0.9499 C 0 0 0 0 0 0 -5.3429 6.9831 1.0099 O 0 0 0 0 0 0 -4.9812 6.4663 2.2087 C 0 0 0 0 0 0 -5.6219 6.6034 3.2520 O 0 0 0 0 0 0 -3.6999 5.6969 2.1423 C 0 0 0 0 0 0 -3.1704 5.1378 3.3292 C 0 0 0 0 0 0 -1.9635 4.4124 3.3088 C 0 0 0 0 0 0 -1.2807 4.2313 2.0881 C 0 0 0 0 0 0 -1.7837 4.7950 0.8994 C 0 0 0 0 0 0 -2.9919 5.5195 0.9275 C 0 0 0 0 0 0 -0.0364 3.5030 2.0428 N 0 0 0 0 0 0 0.1209 2.2753 2.5778 C 0 0 0 0 0 0 1.3337 1.7189 2.5869 N 0 0 0 0 0 0 -15.8334 11.6816 2.5079 C 0 0 0 0 0 0 -15.1605 13.5452 0.0252 H 0 0 0 0 0 0 -14.2885 12.7771 -1.2941 H 0 0 0 0 0 0 -15.7894 12.0722 -0.7076 H 0 0 0 0 0 0 -10.7710 9.3817 1.9469 H 0 0 0 0 0 0 -7.4296 10.8643 -0.1366 H 0 0 0 0 0 0 -5.4026 9.4787 0.1883 H 0 0 0 0 0 0 -7.8710 6.1748 1.4625 H 0 0 0 0 0 0 -9.8902 7.5481 1.1328 H 0 0 0 0 0 0 -3.6890 5.2798 4.2688 H 0 0 0 0 0 0 -1.5689 4.0244 4.2378 H 0 0 0 0 0 0 -1.2641 4.6783 -0.0416 H 0 0 0 0 0 0 -3.3655 5.9407 0.0038 H 0 0 0 0 0 0 0.6585 3.8021 1.3726 H 0 0 0 0 0 0 -0.8030 0.6603 3.4996 H 0 0 0 0 0 0 2.1527 2.2290 2.2793 H 0 0 0 0 0 0 1.4995 0.7892 2.9480 H 0 0 0 0 0 0 -15.8975 11.2199 3.4934 H 0 0 0 0 0 0 -15.9596 12.7573 2.6332 H 0 0 0 0 0 0 -16.6665 11.3115 1.9099 H 0 0 0 0 0 0 -0.8988 1.5782 3.0882 N 0 3 0 0 0 0 -1.8333 1.9704 3.0529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 48 2 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 42 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC01544043 > 10.5145 > 5.00317e-05 > 1 > ZINC01544043-410 $$$$ ZINC01544045 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.8271 9.1295 1.6013 C 0 0 0 0 0 0 -7.5154 8.6175 1.5755 C 0 0 0 0 0 0 -7.2808 7.2723 1.2097 C 0 0 0 0 0 0 -8.3703 6.4574 0.8407 C 0 0 0 0 0 0 -9.6822 6.9679 0.8648 C 0 0 0 0 0 0 -9.9167 8.3062 1.2453 C 0 0 0 0 0 0 -11.3399 8.8557 1.2731 C 0 0 0 0 0 0 -11.8597 9.2637 -0.1129 C 0 0 0 0 0 0 -13.0735 9.3030 -0.2921 O 0 0 0 0 0 0 -10.9328 9.5598 -1.0411 N 0 0 0 0 0 0 -11.0950 9.9722 -2.3839 C 0 0 0 0 0 0 -12.2701 10.2013 -2.9751 N 0 0 0 0 0 0 -12.1285 10.6035 -4.3043 C 0 0 0 0 0 0 -10.8201 10.6765 -4.7131 C 0 0 0 0 0 0 -9.7140 10.2413 -3.4373 S 0 0 0 0 0 0 -6.0107 6.7501 1.1551 O 0 0 0 0 0 0 -5.2548 6.6460 2.2757 C 0 0 0 0 0 0 -5.6181 6.9982 3.3986 O 0 0 0 0 0 0 -3.9115 6.0413 2.0156 C 0 0 0 0 0 0 -3.0026 5.9000 3.0905 C 0 0 0 0 0 0 -1.7294 5.3332 2.8890 C 0 0 0 0 0 0 -1.3607 4.8900 1.6020 C 0 0 0 0 0 0 -2.2444 5.0411 0.5156 C 0 0 0 0 0 0 -3.5169 5.6097 0.7248 C 0 0 0 0 0 0 -0.0597 4.3118 1.3694 N 0 0 0 0 0 0 0.4457 3.3072 2.1140 C 0 0 0 0 0 0 1.6999 2.9049 1.9003 N 0 0 0 0 0 0 -8.9909 10.1553 1.9016 H 0 0 0 0 0 0 -6.6901 9.2578 1.8525 H 0 0 0 0 0 0 -8.2036 5.4319 0.5448 H 0 0 0 0 0 0 -10.5094 6.3278 0.5893 H 0 0 0 0 0 0 -12.0092 8.1024 1.6911 H 0 0 0 0 0 0 -11.3991 9.7204 1.9348 H 0 0 0 0 0 0 -9.9802 9.4461 -0.7345 H 0 0 0 0 0 0 -13.0152 10.8178 -4.8844 H 0 0 0 0 0 0 -10.4463 10.9614 -5.6848 H 0 0 0 0 0 0 -3.2813 6.2406 4.0797 H 0 0 0 0 0 0 -1.0471 5.2654 3.7252 H 0 0 0 0 0 0 -1.9702 4.7208 -0.4800 H 0 0 0 0 0 0 -4.1854 5.7110 -0.1195 H 0 0 0 0 0 0 0.3763 4.4804 0.4734 H 0 0 0 0 0 0 0.0918 1.9299 3.6271 H 0 0 0 0 0 0 2.3092 3.3902 1.2533 H 0 0 0 0 0 0 2.1152 2.1367 2.4100 H 0 0 0 0 0 0 -0.2684 2.6796 3.0533 N 0 3 0 0 0 0 -1.2354 2.9468 3.2021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 45 2 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01544045 > 13.1718 > 5.52366e-05 > 1 > ZINC01544045-411 $$$$ ZINC01546062 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.4381 5.6437 2.7909 C 0 0 0 0 0 0 -1.2411 4.1220 2.7158 C 0 0 1 0 0 0 -2.1989 3.6392 2.9157 H 0 0 0 0 0 0 -0.6816 3.6265 1.3590 C 0 0 1 0 0 0 0.3276 4.0315 1.2546 H 0 0 0 0 0 0 -0.5623 2.0848 1.2894 C 0 0 0 0 0 0 -0.0703 1.5525 -0.0698 C 0 0 0 0 0 0 0.1202 0.0291 -0.0715 C 0 0 0 0 0 0 0.6024 -0.4973 -1.4306 C 0 0 0 0 0 0 0.7908 -2.0203 -1.4377 C 0 0 0 0 0 0 1.2687 -2.5426 -2.8045 C 0 0 0 0 0 0 1.4424 -3.9982 -2.8016 N 0 0 0 0 0 0 2.6070 -4.6180 -2.4850 C 0 0 0 0 0 0 3.6775 -4.1084 -2.1560 O 0 0 0 0 0 0 2.3529 -6.0747 -2.6057 C 0 0 0 0 0 0 3.2088 -7.1682 -2.3934 C 0 0 0 0 0 0 2.6604 -8.4586 -2.5933 C 0 0 0 0 0 0 1.3055 -8.6208 -2.9899 C 0 0 0 0 0 0 0.4697 -7.4960 -3.1952 C 0 0 0 0 0 0 1.0451 -6.2313 -2.9886 C 0 0 0 0 0 0 0.4560 -4.8754 -3.1145 C 0 0 0 0 0 0 -0.7062 -4.6328 -3.4381 O 0 0 0 0 0 0 -1.4622 4.1534 0.2459 N 0 0 0 0 0 0 -2.7681 3.8448 -0.0793 C 0 0 0 0 0 0 -3.2523 4.4645 -1.1224 N 0 0 0 0 0 0 -2.1963 5.2637 -1.5397 C 0 0 0 0 0 0 -1.0669 5.0877 -0.6965 C 0 0 0 0 0 0 0.1362 5.7183 -0.8158 N 0 0 0 0 0 0 0.1463 6.5577 -1.8554 C 0 0 0 0 0 0 -0.8357 6.8188 -2.7260 N 0 0 0 0 0 0 -2.0207 6.1883 -2.5961 C 0 0 0 0 0 0 -2.9814 6.4708 -3.4793 N 0 0 0 0 0 0 -0.3517 3.7686 3.7530 O 0 0 0 0 0 0 -2.1852 5.9918 2.0777 H 0 0 0 0 0 0 -1.7721 5.9479 3.7832 H 0 0 0 0 0 0 -0.5075 6.1712 2.5780 H 0 0 0 0 0 0 -1.5242 1.6288 1.5255 H 0 0 0 0 0 0 0.1287 1.7461 2.0619 H 0 0 0 0 0 0 0.8730 2.0378 -0.3260 H 0 0 0 0 0 0 -0.7741 1.8224 -0.8579 H 0 0 0 0 0 0 0.8390 -0.2493 0.7007 H 0 0 0 0 0 0 -0.8208 -0.4559 0.1919 H 0 0 0 0 0 0 -0.1143 -0.2168 -2.2040 H 0 0 0 0 0 0 1.5444 -0.0136 -1.6940 H 0 0 0 0 0 0 1.5114 -2.2977 -0.6665 H 0 0 0 0 0 0 -0.1519 -2.5009 -1.1706 H 0 0 0 0 0 0 0.5542 -2.2616 -3.5807 H 0 0 0 0 0 0 2.2100 -2.0617 -3.0780 H 0 0 0 0 0 0 4.2370 -7.0239 -2.0917 H 0 0 0 0 0 0 3.2805 -9.3310 -2.4423 H 0 0 0 0 0 0 0.9077 -9.6150 -3.1369 H 0 0 0 0 0 0 -0.5635 -7.5985 -3.4969 H 0 0 0 0 0 0 -3.3574 3.1352 0.4846 H 0 0 0 0 0 0 1.0700 7.0977 -2.0146 H 0 0 0 0 0 0 -3.8708 6.0027 -3.3872 H 0 0 0 0 0 0 -2.8024 7.1390 -4.2108 H 0 0 0 0 0 0 -0.2013 2.8359 3.7266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01546062 > 2_S_33_4_1_3 > 4_R_23_2_6_5 > 17.0429 > 7.25292e-05 > 1 > 2_S_33_4_1_3 > 4_R_23_2_6_5 > 2_S_33_4_1_3 > 4_R_23_2_6_5 > ZINC01546062-412 $$$$ ZINC01547296 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.4288 -1.1697 -2.6612 C 0 0 0 0 0 0 1.3421 -2.6324 -0.9765 C 0 0 0 0 0 0 -0.0698 -2.4680 -1.5053 C 0 0 0 0 0 0 -0.7009 -3.5380 -2.1776 C 0 0 0 0 0 0 -2.0051 -3.3815 -2.6848 C 0 0 0 0 0 0 -2.6841 -2.1596 -2.5198 C 0 0 0 0 0 0 -2.0622 -1.0940 -1.8425 C 0 0 0 0 0 0 -0.7583 -1.2468 -1.3336 C 0 0 0 0 0 0 3.6610 -3.0890 -1.6837 C 0 0 0 0 0 0 4.5166 -3.3752 -2.9034 C 0 0 0 0 0 0 4.2617 -4.5163 -3.6936 C 0 0 0 0 0 0 5.0461 -4.7771 -4.8332 C 0 0 0 0 0 0 6.1053 -3.9126 -5.1893 C 0 0 0 0 0 0 6.3456 -2.7665 -4.4051 C 0 0 0 0 0 0 5.5649 -2.5016 -3.2636 C 0 0 0 0 0 0 6.8709 -4.1052 -6.2810 N 0 0 0 0 0 0 7.1541 -5.2719 -6.9926 C 0 0 0 0 0 0 7.1114 -6.5088 -6.4628 C 0 0 0 0 0 0 7.5847 -5.0601 -8.4500 C 0 0 2 0 0 0 8.4991 -5.6290 -8.6240 H 0 0 0 0 0 0 7.8434 -3.6248 -8.8774 C 0 0 0 0 0 0 8.6897 -2.6691 -8.2847 C 0 0 0 0 0 0 8.7501 -1.3744 -8.8527 C 0 0 0 0 0 0 7.9782 -1.0686 -10.0075 C 0 0 0 0 0 0 7.1463 -2.0437 -10.6048 C 0 0 0 0 0 0 7.1009 -3.3141 -10.0083 C 0 0 0 0 0 0 6.3538 -4.4295 -10.3865 N 0 0 0 0 0 0 6.5682 -5.4512 -9.5497 C 0 0 0 0 0 0 6.0259 -6.5506 -9.6309 O 0 0 0 0 0 0 9.5881 -0.3248 -8.1890 C 0 0 0 0 0 0 9.6775 -0.2519 -6.9689 O 0 0 0 0 0 0 10.2621 0.4830 -8.9961 N 0 0 0 0 0 0 2.7926 -0.4447 -1.9315 H 0 0 0 0 0 0 3.0997 -1.1476 -3.5208 H 0 0 0 0 0 0 1.4592 -0.8255 -3.0230 H 0 0 0 0 0 0 1.5494 -1.8935 -0.1998 H 0 0 0 0 0 0 1.3976 -3.6102 -0.4940 H 0 0 0 0 0 0 -0.2056 -4.4904 -2.3060 H 0 0 0 0 0 0 -2.4936 -4.2000 -3.1961 H 0 0 0 0 0 0 -3.6880 -2.0426 -2.9053 H 0 0 0 0 0 0 -2.5932 -0.1610 -1.7097 H 0 0 0 0 0 0 -0.3030 -0.4175 -0.8100 H 0 0 0 0 0 0 4.1784 -2.4099 -1.0030 H 0 0 0 0 0 0 3.5377 -4.0304 -1.1445 H 0 0 0 0 0 0 3.4705 -5.2086 -3.4431 H 0 0 0 0 0 0 4.8184 -5.6409 -5.4416 H 0 0 0 0 0 0 7.1488 -2.0908 -4.6683 H 0 0 0 0 0 0 5.7896 -1.6238 -2.6740 H 0 0 0 0 0 0 7.1973 -3.2575 -6.7322 H 0 0 0 0 0 0 7.3467 -7.3732 -7.0689 H 0 0 0 0 0 0 6.8536 -6.6927 -5.4314 H 0 0 0 0 0 0 9.2735 -2.9128 -7.4068 H 0 0 0 0 0 0 8.0055 -0.0750 -10.4310 H 0 0 0 0 0 0 6.5578 -1.8114 -11.4809 H 0 0 0 0 0 0 5.7356 -4.4586 -11.1815 H 0 0 0 0 0 0 10.2184 0.3478 -9.9924 H 0 0 0 0 0 0 10.8628 1.1764 -8.5805 H 0 0 0 0 0 0 2.3400 -2.5323 -2.0716 N 0 3 2 0 0 0 1.9953 -3.1335 -2.8076 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 58 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 58 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 58 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC01547296 > 19_S_28_17_21_20 > 58_R_9_2_1_59 > 27.9973 > 6.82719e-05 > 1 > 19_S_28_17_21_20 > 58_R_9_2_1_59 > 19_S_28_17_21_20 > 58_R_9_2_1_59 > ZINC01547296-413 $$$$ ZINC01547302 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.0449 3.6821 0.6902 C 0 0 0 0 0 0 2.2954 4.3051 1.6151 C 0 0 0 0 0 0 1.1410 5.2431 1.2096 C 0 0 2 0 0 0 1.4589 5.8334 0.3496 H 0 0 0 0 0 0 0.5664 6.2067 2.2435 C 0 0 0 0 0 0 1.1806 7.2998 2.8891 C 0 0 0 0 0 0 0.4185 8.0794 3.7941 C 0 0 0 0 0 0 -0.9460 7.7547 4.0279 C 0 0 0 0 0 0 -1.5672 6.6876 3.3413 C 0 0 0 0 0 0 -0.7825 5.9432 2.4465 C 0 0 0 0 0 0 -1.1843 4.9130 1.5985 N 0 0 0 0 0 0 -0.1675 4.5107 0.8299 C 0 0 0 0 0 0 -0.2552 3.6796 -0.0704 O 0 0 0 0 0 0 1.0557 9.2347 4.5088 C 0 0 0 0 0 0 2.2016 9.1936 4.9536 O 0 0 0 0 0 0 0.3139 10.3312 4.5880 N 0 0 0 0 0 0 2.5215 4.0810 2.9692 N 0 0 0 0 0 0 3.1256 4.9406 3.8068 C 0 0 0 0 0 0 4.0902 5.8645 3.3482 C 0 0 0 0 0 0 4.6184 6.8304 4.2237 C 0 0 0 0 0 0 4.1916 6.8716 5.5674 C 0 0 0 0 0 0 3.2837 5.9025 6.0450 C 0 0 0 0 0 0 2.7610 4.9346 5.1668 C 0 0 0 0 0 0 4.6642 7.9843 6.4740 C 0 0 0 0 0 0 6.4826 8.5886 8.0417 C 0 0 0 0 0 0 7.7583 8.0507 8.6551 C 0 0 0 0 0 0 7.7132 7.3261 9.8669 C 0 0 0 0 0 0 8.8999 6.8126 10.4270 C 0 0 0 0 0 0 10.1340 7.0198 9.7826 C 0 0 0 0 0 0 10.1822 7.7438 8.5764 C 0 0 0 0 0 0 8.9985 8.2595 8.0120 C 0 0 0 0 0 0 11.5824 6.3875 10.4681 Cl 0 0 0 0 0 0 3.8483 3.0117 0.9580 H 0 0 0 0 0 0 2.8586 3.8316 -0.3649 H 0 0 0 0 0 0 2.2097 7.5511 2.6877 H 0 0 0 0 0 0 -1.5308 8.3310 4.7301 H 0 0 0 0 0 0 -2.6134 6.4626 3.4917 H 0 0 0 0 0 0 -2.1295 4.5737 1.5202 H 0 0 0 0 0 0 -0.5944 10.3386 4.1505 H 0 0 0 0 0 0 0.6939 11.1573 5.0187 H 0 0 0 0 0 0 2.7297 3.1183 3.1964 H 0 0 0 0 0 0 4.3867 5.8698 2.3085 H 0 0 0 0 0 0 5.3037 7.5675 3.8303 H 0 0 0 0 0 0 2.9318 5.9198 7.0665 H 0 0 0 0 0 0 2.0222 4.2300 5.5232 H 0 0 0 0 0 0 4.8186 8.8924 5.8875 H 0 0 0 0 0 0 3.8914 8.2115 7.2110 H 0 0 0 0 0 0 6.6942 9.5110 7.4970 H 0 0 0 0 0 0 5.7694 8.8381 8.8299 H 0 0 0 0 0 0 6.7800 7.1615 10.3876 H 0 0 0 0 0 0 8.8719 6.2611 11.3569 H 0 0 0 0 0 0 11.1350 7.9046 8.0907 H 0 0 0 0 0 0 9.0648 8.8208 7.0902 H 0 0 0 0 0 0 5.9136 7.5756 7.1354 N 0 3 0 0 0 0 6.5926 7.3575 6.4208 H 0 0 0 0 0 0 5.7357 6.7300 7.6572 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC01547302 > 3_S_12_2_5_4 > 20.529 > 0.000110956 > 1 > 3_S_12_2_5_4 > 3_S_12_2_5_4 > ZINC01547302-414 $$$$ ZINC01547354 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.3937 1.1983 0.4643 C 0 0 0 0 0 0 4.1846 2.2368 0.9927 C 0 0 0 0 0 0 3.7760 3.5774 0.8513 C 0 0 0 0 0 0 2.5746 3.8827 0.1788 C 0 0 0 0 0 0 2.1660 5.2230 0.0261 C 0 0 0 0 0 0 0.9759 5.5316 -0.6717 C 0 0 0 0 0 0 0.1688 4.4829 -1.1643 C 0 0 0 0 0 0 0.5720 3.1420 -1.0132 C 0 0 0 0 0 0 1.7772 2.8375 -0.3495 C 0 0 0 0 0 0 2.1910 1.4974 -0.2049 C 0 0 0 0 0 0 0.5409 6.9582 -0.8571 C 0 0 0 0 0 0 -0.5912 7.2699 -0.4679 O 0 0 0 0 0 0 1.4082 7.8395 -1.4440 N 0 0 0 0 0 0 2.5663 7.4304 -2.2708 C 0 0 0 0 0 0 2.3159 6.3098 -3.2752 C 0 0 0 0 0 0 1.2558 6.4116 -4.2026 C 0 0 0 0 0 0 1.0069 5.3639 -5.1105 C 0 0 0 0 0 0 1.8170 4.2128 -5.0995 C 0 0 0 0 0 0 2.8845 4.1139 -4.1877 C 0 0 0 0 0 0 3.1385 5.1620 -3.2821 C 0 0 0 0 0 0 1.4992 2.9261 -6.2017 Cl 0 0 0 0 0 0 1.2050 9.2522 -1.3178 C 0 0 0 0 0 0 2.2729 10.0830 -0.9076 C 0 0 0 0 0 0 2.0762 11.4681 -0.7437 C 0 0 0 0 0 0 0.8077 12.0369 -0.9681 C 0 0 0 0 0 0 -0.2641 11.2209 -1.3838 C 0 0 0 0 0 0 -0.0482 9.8446 -1.5979 C 0 0 0 0 0 0 -1.6576 11.7900 -1.5568 C 0 0 0 0 0 0 -2.6406 10.9514 -0.8529 N 0 0 0 0 0 0 -3.9707 11.0929 -0.7999 C 0 0 0 0 0 0 -4.6906 10.2044 -0.1164 N 0 0 0 0 0 0 3.7084 0.1703 0.5741 H 0 0 0 0 0 0 5.1055 2.0036 1.5078 H 0 0 0 0 0 0 4.3912 4.3649 1.2612 H 0 0 0 0 0 0 2.7726 6.0155 0.4392 H 0 0 0 0 0 0 -0.7544 4.7065 -1.6795 H 0 0 0 0 0 0 -0.0448 2.3496 -1.4121 H 0 0 0 0 0 0 1.5900 0.6935 -0.6048 H 0 0 0 0 0 0 2.9284 8.2798 -2.8521 H 0 0 0 0 0 0 3.3898 7.1580 -1.6103 H 0 0 0 0 0 0 0.6263 7.2891 -4.2197 H 0 0 0 0 0 0 0.1935 5.4369 -5.8175 H 0 0 0 0 0 0 3.5041 3.2289 -4.1794 H 0 0 0 0 0 0 3.9536 5.0623 -2.5794 H 0 0 0 0 0 0 3.2476 9.6646 -0.6975 H 0 0 0 0 0 0 2.8989 12.0924 -0.4227 H 0 0 0 0 0 0 0.6690 13.0969 -0.8061 H 0 0 0 0 0 0 -0.8626 9.2278 -1.9512 H 0 0 0 0 0 0 -1.7034 12.8084 -1.1680 H 0 0 0 0 0 0 -1.8977 11.8286 -2.6202 H 0 0 0 0 0 0 -2.1970 10.1831 -0.3629 H 0 0 0 0 0 0 -5.5997 12.2107 -1.3826 H 0 0 0 0 0 0 -4.2492 9.4175 0.3461 H 0 0 0 0 0 0 -5.6964 10.2596 -0.0330 H 0 0 0 0 0 0 -4.5953 12.0986 -1.4156 N 0 3 0 0 0 0 -4.0858 12.7944 -1.9418 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 55 2 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01547354 > 29.7353 > 0.000118556 > 1 > ZINC01547354-415 $$$$ ZINC01548273 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.9874 0.1599 -2.5414 C 0 0 0 0 0 0 2.1665 0.6920 -1.1037 C 0 0 0 0 0 0 3.1874 1.8426 -1.1251 C 0 0 0 0 0 0 2.6763 -0.4064 -0.1455 C 0 0 0 0 0 0 0.9668 1.3032 -0.6111 O 0 0 0 0 0 0 -0.1937 0.6438 -0.4078 C 0 0 0 0 0 0 -0.4130 -0.5371 -0.6673 O 0 0 0 0 0 0 -1.0909 1.5210 0.1528 N 0 0 0 0 0 0 -2.4466 1.1917 0.5657 C 0 0 1 0 0 0 -2.7407 0.2486 0.1004 H 0 0 0 0 0 0 -2.4984 1.0237 2.0984 C 0 0 0 0 0 0 -1.5636 -0.0415 2.6504 C 0 0 0 0 0 0 -0.3515 0.3123 3.2714 C 0 0 0 0 0 0 0.4855 -0.7100 3.7466 C 0 0 0 0 0 0 0.0740 -2.0438 3.5843 C 0 0 0 0 0 0 -1.0857 -2.3910 2.9959 N 0 0 0 0 0 0 -1.8780 -1.4082 2.5297 C 0 0 0 0 0 0 -3.3847 2.2906 0.0597 C 0 0 0 0 0 0 -3.0361 3.4661 0.1692 O 0 0 0 0 0 0 -4.5424 1.8781 -0.4832 N 0 0 0 0 0 0 -5.6097 2.6460 -1.0227 C 0 0 0 0 0 0 -5.8165 4.0164 -0.7378 C 0 0 0 0 0 0 -6.9110 4.7033 -1.2983 C 0 0 0 0 0 0 -7.8260 4.0405 -2.1457 C 0 0 0 0 0 0 -7.6209 2.6692 -2.4175 C 0 0 0 0 0 0 -6.5276 1.9789 -1.8596 C 0 0 0 0 0 0 -8.9646 4.7666 -2.7317 C 0 0 0 0 0 0 -9.2213 6.1194 -2.6997 C 0 0 0 0 0 0 -10.6951 6.5527 -3.5226 S 0 0 0 0 0 0 -10.9225 4.8575 -3.8934 C 0 0 0 0 0 0 -9.9615 4.0678 -3.4293 N 0 0 0 0 0 0 -12.0064 4.4002 -4.6077 N 0 0 0 0 0 0 1.6020 0.9340 -3.2055 H 0 0 0 0 0 0 2.9355 -0.1862 -2.9537 H 0 0 0 0 0 0 1.2975 -0.6831 -2.5841 H 0 0 0 0 0 0 3.3327 2.2627 -0.1292 H 0 0 0 0 0 0 4.1603 1.5067 -1.4853 H 0 0 0 0 0 0 2.8578 2.6532 -1.7762 H 0 0 0 0 0 0 2.0059 -1.2657 -0.1124 H 0 0 0 0 0 0 3.6529 -0.7782 -0.4560 H 0 0 0 0 0 0 2.7744 -0.0298 0.8731 H 0 0 0 0 0 0 -0.7973 2.4833 0.2291 H 0 0 0 0 0 0 -2.2759 1.9767 2.5821 H 0 0 0 0 0 0 -3.5154 0.7719 2.4031 H 0 0 0 0 0 0 -0.0624 1.3480 3.3751 H 0 0 0 0 0 0 1.4254 -0.4809 4.2255 H 0 0 0 0 0 0 0.6926 -2.8544 3.9403 H 0 0 0 0 0 0 -2.7944 -1.7213 2.0514 H 0 0 0 0 0 0 -4.6375 0.8793 -0.5734 H 0 0 0 0 0 0 -5.1532 4.5637 -0.0851 H 0 0 0 0 0 0 -7.0414 5.7476 -1.0612 H 0 0 0 0 0 0 -8.3058 2.1364 -3.0612 H 0 0 0 0 0 0 -6.4020 0.9311 -2.0905 H 0 0 0 0 0 0 -8.6294 6.8947 -2.2419 H 0 0 0 0 0 0 -12.5845 5.0541 -5.1119 H 0 0 0 0 0 0 -11.9900 3.4515 -4.9483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01548273 > 9_S_8_18_11_10 > -83.8862 > 0.000108274 > 1 > 9_S_8_18_11_10 > 9_S_8_18_11_10 > ZINC01548273-416 $$$$ ZINC01548683 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 3.5824 1.7480 -0.1433 C 0 0 0 0 0 0 2.3666 1.0415 -0.1549 C 0 0 0 0 0 0 1.1417 1.7373 -0.1189 C 0 0 0 0 0 0 -0.0688 1.0138 -0.1319 C 0 0 0 0 0 0 -1.3017 1.6909 -0.0968 C 0 0 0 0 0 0 -1.3260 3.0970 -0.0484 C 0 0 0 0 0 0 -0.1217 3.8237 -0.0356 C 0 0 0 0 0 0 1.1267 3.1564 -0.0703 C 0 0 0 0 0 0 2.3591 3.8664 -0.0585 C 0 0 0 0 0 0 3.5799 3.1533 -0.0954 C 0 0 0 0 0 0 2.3980 5.2952 -0.0104 N 0 0 0 0 0 0 2.4115 5.9803 -1.1844 C 0 0 0 0 0 0 2.4315 5.4271 -2.2873 O 0 0 0 0 0 0 2.4093 7.4891 -1.1380 C 0 0 0 0 0 0 2.4097 8.2468 -2.3308 C 0 0 0 0 0 0 2.4037 9.6480 -2.3131 C 0 0 0 0 0 0 2.3961 10.3249 -1.0860 C 0 0 0 0 0 0 2.3955 9.6226 0.1420 C 0 0 0 0 0 0 2.4035 8.1959 0.0901 C 0 0 0 0 0 0 2.4048 7.4068 1.2642 C 0 0 0 0 0 0 2.3974 8.0831 2.5033 C 0 0 0 0 0 0 2.3875 9.4823 2.5835 C 0 0 0 0 0 0 2.3855 10.2601 1.4107 C 0 0 0 0 0 0 2.3722 11.6101 1.4884 N 0 0 0 0 0 0 2.3355 12.4201 2.6945 C 0 0 0 0 0 0 2.2825 13.9194 2.3715 C 0 0 0 0 0 0 2.2358 14.7823 3.6438 C 0 0 0 0 0 0 2.4125 5.8987 1.2072 C 0 0 0 0 0 0 2.4367 5.2740 2.2713 O 0 0 0 0 0 0 -2.5126 3.7678 -0.0136 O 0 0 0 0 0 0 4.5186 1.2096 -0.1720 H 0 0 0 0 0 0 2.3804 -0.0382 -0.1924 H 0 0 0 0 0 0 -0.0570 -0.0657 -0.1692 H 0 0 0 0 0 0 -2.2184 1.1200 -0.1074 H 0 0 0 0 0 0 -0.1811 4.8996 0.0005 H 0 0 0 0 0 0 4.5236 3.6793 -0.0881 H 0 0 0 0 0 0 2.4131 7.7384 -3.2862 H 0 0 0 0 0 0 2.4034 10.1995 -3.2429 H 0 0 0 0 0 0 2.3902 11.4027 -1.1063 H 0 0 0 0 0 0 2.3976 7.5107 3.4212 H 0 0 0 0 0 0 2.3813 9.9360 3.5624 H 0 0 0 0 0 0 2.3793 12.0793 0.5946 H 0 0 0 0 0 0 1.4630 12.1315 3.2842 H 0 0 0 0 0 0 3.2183 12.1938 3.2959 H 0 0 0 0 0 0 3.1559 14.1841 1.7724 H 0 0 0 0 0 0 1.4039 14.1173 1.7543 H 0 0 0 0 0 0 1.3641 14.5144 4.2443 H 0 0 0 0 0 0 3.1153 14.5862 4.2601 H 0 0 0 0 0 0 2.1490 16.7594 4.1862 H 0 0 0 0 0 0 2.9971 16.4962 2.8017 H 0 0 0 0 0 0 -3.2670 3.1994 -0.0427 H 0 0 0 0 0 0 2.1789 16.2240 3.3290 N 0 3 0 0 0 0 1.3504 16.4277 2.7871 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 30 51 1 0 0 0 49 52 1 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01548683 > 62.2678 > 6.28837e-05 > 1 > ZINC01548683-417 $$$$ ZINC01548756 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 14.4988 -2.2219 0.6818 C 0 0 0 0 0 0 14.6376 -1.1568 -0.2276 C 0 0 0 0 0 0 13.5553 -0.2891 -0.4630 C 0 0 0 0 0 0 12.3355 -0.4895 0.2122 C 0 0 0 0 0 0 12.1762 -1.5622 1.1364 C 0 0 0 0 0 0 13.2783 -2.4206 1.3566 C 0 0 0 0 0 0 10.8296 -1.4782 1.6398 C 0 0 0 0 0 0 10.0586 -2.2184 2.5620 C 0 0 0 0 0 0 8.7246 -1.8681 2.8454 C 0 0 0 0 0 0 8.1228 -0.7570 2.2034 C 0 0 0 0 0 0 8.8845 -0.0092 1.2833 C 0 0 0 0 0 0 10.2189 -0.3614 1.0032 C 0 0 0 0 0 0 11.1450 0.2262 0.1455 N 0 0 0 0 0 0 10.9926 1.0411 -0.4303 H 0 0 0 0 0 0 6.8235 -0.3477 2.4138 O 0 0 0 0 0 0 6.0309 -1.0774 3.3374 C 0 0 0 0 0 0 4.6509 -0.4076 3.3358 C 0 0 0 0 0 0 2.8706 0.4642 1.8106 C 0 0 0 0 0 0 2.5852 0.6894 0.3160 C 0 0 1 0 0 0 2.3287 -0.2588 -0.1618 H 0 0 0 0 0 0 1.4395 1.6611 0.0976 C 0 0 0 0 0 0 1.6611 3.0645 0.1962 C 0 0 0 0 0 0 0.6052 3.9867 0.0012 C 0 0 0 0 0 0 -0.6664 3.4701 -0.2929 C 0 0 0 0 0 0 -0.8747 2.1113 -0.3889 C 0 0 0 0 0 0 0.1453 1.1657 -0.2023 C 0 0 0 0 0 0 -2.2175 1.9549 -0.6855 N 0 0 0 0 0 0 -2.7281 1.0994 -0.8380 H 0 0 0 0 0 0 -2.8209 3.2016 -0.7705 C 0 0 0 0 0 0 -3.9962 3.4432 -1.0157 O 0 0 0 0 0 0 -1.8403 4.1274 -0.5221 O 0 0 0 0 0 0 3.7974 1.1394 -0.2558 O 0 0 0 0 0 0 15.3304 -2.8877 0.8632 H 0 0 0 0 0 0 15.5751 -1.0056 -0.7435 H 0 0 0 0 0 0 13.6673 0.5275 -1.1611 H 0 0 0 0 0 0 13.1829 -3.2401 2.0532 H 0 0 0 0 0 0 10.5091 -3.0666 3.0569 H 0 0 0 0 0 0 8.1986 -2.4771 3.5640 H 0 0 0 0 0 0 8.4458 0.8444 0.7885 H 0 0 0 0 0 0 6.4670 -1.0443 4.3377 H 0 0 0 0 0 0 5.9463 -2.1223 3.0329 H 0 0 0 0 0 0 4.7433 0.5963 3.7546 H 0 0 0 0 0 0 3.9615 -0.9602 3.9761 H 0 0 0 0 0 0 2.9983 1.4287 2.3064 H 0 0 0 0 0 0 2.0330 -0.0385 2.2972 H 0 0 0 0 0 0 2.6470 3.4475 0.4215 H 0 0 0 0 0 0 0.7648 5.0534 0.0728 H 0 0 0 0 0 0 -0.0615 0.1087 -0.2899 H 0 0 0 0 0 0 3.6178 1.4258 -1.1463 H 0 0 0 0 0 0 4.1133 -0.3197 1.9581 N 0 3 0 0 0 0 3.9914 -1.2354 1.5531 H 0 0 0 0 0 0 4.7834 0.1737 1.3713 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 32 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC01548756 > 19_R_32_18_21_20 > 30.4899 > 6.77082e-05 > 1 > 19_R_32_18_21_20 > 19_R_32_18_21_20 > ZINC01548756-418 $$$$ ZINC01550309 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5158 -3.7664 -1.1503 C 0 0 0 0 0 0 2.3334 -2.4360 -1.8612 C 0 0 0 0 0 0 1.1333 -1.7172 -1.6830 C 0 0 0 0 0 0 0.9417 -0.4655 -2.3020 C 0 0 0 0 0 0 1.9572 0.0485 -3.1394 C 0 0 0 0 0 0 3.1534 -0.6701 -3.3197 C 0 0 0 0 0 0 3.3638 -1.9070 -2.6761 C 0 0 0 0 0 0 4.6338 -2.6248 -2.8767 C 0 0 0 0 0 0 4.6977 -3.6072 -3.8903 C 0 0 0 0 0 0 5.8802 -4.3347 -4.1251 C 0 0 0 0 0 0 7.0240 -4.0876 -3.3451 C 0 0 0 0 0 0 6.9807 -3.1099 -2.3335 C 0 0 0 0 0 0 5.7959 -2.3799 -2.0974 C 0 0 0 0 0 0 5.8308 -1.1292 -0.7942 S 0 0 0 0 0 0 4.5920 -1.1514 -0.0049 O 0 0 0 0 0 0 7.1370 -1.1881 -0.1251 O 0 0 0 0 0 0 5.8427 0.3337 -1.6603 N 0 0 0 0 0 0 -0.2894 0.1982 -2.0590 N 0 0 0 0 0 0 -0.5842 1.5036 -2.1722 C 0 0 0 0 0 0 0.2026 2.3843 -2.5161 O 0 0 0 0 0 0 -1.9911 1.9095 -1.7462 C 0 0 0 0 0 0 -1.9616 2.2501 -0.2645 C 0 0 0 0 0 0 -1.6642 3.5709 0.1339 C 0 0 0 0 0 0 -1.5629 3.9007 1.5022 C 0 0 0 0 0 0 -1.7914 2.9023 2.4757 C 0 0 0 0 0 0 -2.0917 1.5818 2.0802 C 0 0 0 0 0 0 -2.1648 1.2489 0.7115 C 0 0 0 0 0 0 -2.4076 -0.0391 0.3268 O 0 0 0 0 0 0 -1.1947 5.2593 1.8962 C 0 0 0 0 0 0 -1.8455 5.8803 2.8802 N 0 0 0 0 0 0 2.6987 -4.5645 -1.8702 H 0 0 0 0 0 0 3.3654 -3.7162 -0.4683 H 0 0 0 0 0 0 1.6355 -4.0361 -0.5670 H 0 0 0 0 0 0 0.3628 -2.1280 -1.0477 H 0 0 0 0 0 0 1.8429 0.9910 -3.6533 H 0 0 0 0 0 0 3.9265 -0.2584 -3.9521 H 0 0 0 0 0 0 3.8235 -3.8060 -4.4939 H 0 0 0 0 0 0 5.9085 -5.0838 -4.9042 H 0 0 0 0 0 0 7.9329 -4.6456 -3.5220 H 0 0 0 0 0 0 7.8598 -2.9194 -1.7351 H 0 0 0 0 0 0 5.5975 1.0820 -1.0176 H 0 0 0 0 0 0 6.7750 0.4751 -2.0424 H 0 0 0 0 0 0 -1.0176 -0.3690 -1.6494 H 0 0 0 0 0 0 -2.3091 2.7746 -2.3290 H 0 0 0 0 0 0 -2.7068 1.1141 -1.9579 H 0 0 0 0 0 0 -1.4907 4.3218 -0.6258 H 0 0 0 0 0 0 -1.7053 3.1296 3.5294 H 0 0 0 0 0 0 -2.2399 0.8248 2.8378 H 0 0 0 0 0 0 -2.5912 -0.6359 1.0392 H 0 0 0 0 0 0 0.0932 6.8308 1.4859 H 0 0 0 0 0 0 -2.6453 5.4200 3.2947 H 0 0 0 0 0 0 -1.6119 6.8080 3.2003 H 0 0 0 0 0 0 -0.1989 5.8894 1.2728 N 0 3 0 0 0 0 0.3211 5.3787 0.5679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 53 2 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01550309 > -23.4684 > 0.000108995 > 1 > ZINC01550309-419 $$$$ ZINC01551242 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -11.8277 10.4078 -2.5856 C 0 0 0 0 0 0 -11.6283 11.5874 -1.8397 C 0 0 0 0 0 0 -10.3392 11.9156 -1.3736 C 0 0 0 0 0 0 -9.2567 11.0595 -1.6582 C 0 0 0 0 0 0 -9.4509 9.8807 -2.4073 C 0 0 0 0 0 0 -10.7417 9.5552 -2.8709 C 0 0 0 0 0 0 -7.6273 11.4617 -1.0270 S 0 0 0 0 0 0 -7.4596 12.9221 -1.0203 O 0 0 0 0 0 0 -6.6234 10.5775 -1.6432 O 0 0 0 0 0 0 -7.8248 10.9742 0.5817 O 0 0 0 0 0 0 -7.9488 9.6320 0.8253 C 0 0 0 0 0 0 -6.8005 8.8159 0.8981 C 0 0 0 0 0 0 -6.9184 7.4326 1.1616 C 0 0 0 0 0 0 -8.1987 6.8680 1.3358 C 0 0 0 0 0 0 -9.3463 7.6820 1.2805 C 0 0 0 0 0 0 -9.2220 9.0626 1.0350 C 0 0 0 0 0 0 -10.9066 6.9842 1.5051 Cl 0 0 0 0 0 0 -5.8107 6.6197 1.1890 O 0 0 0 0 0 0 -4.8977 6.7409 2.1830 C 0 0 0 0 0 0 -5.0140 7.5053 3.1416 O 0 0 0 0 0 0 -3.7158 5.8428 2.0015 C 0 0 0 0 0 0 -2.6647 5.8917 2.9472 C 0 0 0 0 0 0 -1.5294 5.0706 2.8068 C 0 0 0 0 0 0 -1.4450 4.1800 1.7166 C 0 0 0 0 0 0 -2.4743 4.1291 0.7564 C 0 0 0 0 0 0 -3.6074 4.9541 0.9031 C 0 0 0 0 0 0 -0.2857 3.3392 1.5431 N 0 0 0 0 0 0 0.2128 2.5563 2.5214 C 0 0 0 0 0 0 1.3525 1.8953 2.3097 N 0 0 0 0 0 0 -12.8170 10.1587 -2.9438 H 0 0 0 0 0 0 -12.4635 12.2405 -1.6280 H 0 0 0 0 0 0 -10.1724 12.8181 -0.8017 H 0 0 0 0 0 0 -8.6115 9.2338 -2.6198 H 0 0 0 0 0 0 -10.9004 8.6542 -3.4467 H 0 0 0 0 0 0 -5.8253 9.2560 0.7425 H 0 0 0 0 0 0 -8.3060 5.8088 1.5186 H 0 0 0 0 0 0 -10.1089 9.6795 0.9965 H 0 0 0 0 0 0 -2.7229 6.5787 3.7820 H 0 0 0 0 0 0 -0.7287 5.1550 3.5287 H 0 0 0 0 0 0 -2.4167 3.4634 -0.0937 H 0 0 0 0 0 0 -4.3889 4.8997 0.1573 H 0 0 0 0 0 0 0.0080 3.1334 0.5982 H 0 0 0 0 0 0 -0.0414 1.8237 4.4475 H 0 0 0 0 0 0 1.8963 2.0337 1.4667 H 0 0 0 0 0 0 1.7523 1.2726 2.9986 H 0 0 0 0 0 0 -0.4006 2.3986 3.6982 N 0 3 0 0 0 0 -1.2868 2.8638 3.8612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 46 2 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01551242 > 41.5462 > 0.000111185 > 1 > ZINC01551242-420 $$$$ ZINC01551476 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.4715 -2.3595 -3.8861 C 0 0 0 0 0 0 8.8269 -1.3416 -2.9824 C 0 0 0 0 0 0 7.8262 -0.6434 -2.2797 C 0 0 0 0 0 0 6.4634 -0.9504 -2.4685 C 0 0 0 0 0 0 6.1137 -1.9778 -3.3813 C 0 0 0 0 0 0 7.1150 -2.6764 -4.0845 C 0 0 0 0 0 0 5.5541 -0.2157 -1.7391 O 0 0 0 0 0 0 4.1749 -0.5068 -1.8932 C 0 0 0 0 0 0 3.4225 0.4545 -0.9626 C 0 0 2 0 0 0 3.9011 0.4613 0.0193 H 0 0 0 0 0 0 1.9313 0.1189 -0.8205 C 0 0 0 0 0 0 -0.2248 1.1427 -0.0345 C 0 0 1 0 0 0 -0.5233 0.0942 0.0259 H 0 0 0 0 0 0 -0.6890 1.8349 1.2619 C 0 0 0 0 0 0 0.0651 1.3200 2.4754 C 0 0 0 0 0 0 -0.1983 0.0278 2.9786 C 0 0 0 0 0 0 0.5131 -0.4536 4.0941 C 0 0 0 0 0 0 1.4816 0.3559 4.7206 C 0 0 0 0 0 0 1.7515 1.6425 4.2133 C 0 0 0 0 0 0 1.0430 2.1267 3.0972 C 0 0 0 0 0 0 2.1595 -0.1059 5.8213 O 0 0 0 0 0 0 1.6482 0.1001 7.0895 C 0 0 0 0 0 0 2.3738 -0.3363 8.2221 C 0 0 0 0 0 0 3.6252 -0.9872 8.1246 C 0 0 0 0 0 0 4.2963 -1.3965 9.2959 C 0 0 0 0 0 0 3.7229 -1.1584 10.5621 C 0 0 0 0 0 0 2.4750 -0.5097 10.6646 C 0 0 0 0 0 0 1.8016 -0.0991 9.4932 C 0 0 0 0 0 0 0.5524 0.5534 9.5317 C 0 0 0 0 0 0 -0.0957 0.9480 8.4109 N 0 0 0 0 0 0 0.4448 0.7245 7.2069 N 0 0 0 0 0 0 -0.8529 1.7881 -1.2835 C 0 0 0 0 0 0 -0.1439 2.9860 -1.5491 O 0 0 0 0 0 0 3.4788 1.7516 -1.5207 O 0 0 0 0 0 0 9.2391 -2.8959 -4.4265 H 0 0 0 0 0 0 9.8680 -1.0959 -2.8282 H 0 0 0 0 0 0 8.1108 0.1362 -1.5882 H 0 0 0 0 0 0 5.0876 -2.2540 -3.5659 H 0 0 0 0 0 0 6.8439 -3.4582 -4.7797 H 0 0 0 0 0 0 3.9860 -1.5390 -1.5924 H 0 0 0 0 0 0 3.8513 -0.3860 -2.9290 H 0 0 0 0 0 0 1.7989 -0.8078 -0.2595 H 0 0 0 0 0 0 1.4878 -0.0287 -1.8068 H 0 0 0 0 0 0 -0.5598 2.9168 1.1876 H 0 0 0 0 0 0 -1.7576 1.6737 1.4162 H 0 0 0 0 0 0 -0.9590 -0.5987 2.5344 H 0 0 0 0 0 0 0.2970 -1.4340 4.4950 H 0 0 0 0 0 0 2.4836 2.2676 4.7052 H 0 0 0 0 0 0 1.2442 3.1303 2.7473 H 0 0 0 0 0 0 4.0659 -1.1704 7.1560 H 0 0 0 0 0 0 5.2538 -1.8949 9.2275 H 0 0 0 0 0 0 4.2438 -1.4753 11.4557 H 0 0 0 0 0 0 2.0371 -0.3280 11.6358 H 0 0 0 0 0 0 0.0616 0.7642 10.4706 H 0 0 0 0 0 0 -0.7741 1.1288 -2.1500 H 0 0 0 0 0 0 -1.9151 1.9937 -1.1336 H 0 0 0 0 0 0 -0.5887 3.4744 -2.2356 H 0 0 0 0 0 0 4.3814 1.9093 -1.7868 H 0 0 0 0 0 0 1.2452 1.2347 -0.1411 N 0 3 0 0 0 0 1.4351 2.0749 -0.6875 H 0 0 0 0 0 0 1.6345 1.3653 0.7810 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 32 1 0 0 0 12 59 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC01551476 > 9_S_34_8_11_10 > 12_S_59_32_14_13 > 51.8694 > 6.66092e-05 > 1 > 9_S_34_8_11_10 > 12_S_59_32_14_13 > 9_S_34_8_11_10 > 12_S_59_32_14_13 > ZINC01551476-421 $$$$ ZINC01552512 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.3064 3.6330 10.7951 C 0 0 0 0 0 0 -2.8173 4.5967 9.7106 C 0 0 0 0 0 0 -3.1361 5.9708 10.3399 C 0 0 0 0 0 0 -1.7305 4.7953 8.6245 C 0 0 0 0 0 0 -2.2841 5.3967 7.4106 N 0 0 0 0 0 0 -2.8250 4.7985 6.3286 C 0 0 0 0 0 0 -3.6009 5.5785 5.4477 C 0 0 0 0 0 0 -4.2628 4.9784 4.3593 C 0 0 0 0 0 0 -4.1427 3.5919 4.1326 C 0 0 0 0 0 0 -3.3376 2.8150 4.9920 C 0 0 0 0 0 0 -2.6857 3.4128 6.0875 C 0 0 0 0 0 0 -4.8309 2.9736 2.9861 C 0 0 0 0 0 0 -4.2724 1.9937 2.2500 C 0 0 0 0 0 0 -5.0115 1.3120 1.1121 C 0 0 0 0 0 0 -6.4613 1.7688 0.9221 C 0 0 0 0 0 0 -7.1709 1.2541 0.0663 O 0 0 0 0 0 0 -6.9201 2.7412 1.7248 N 0 0 0 0 0 0 -6.1475 3.3458 2.7382 N 0 0 0 0 0 0 -5.3239 4.0021 9.6714 C 0 0 0 0 0 0 -6.3666 3.6630 8.5934 C 0 0 1 0 0 0 -6.2554 2.6226 8.2795 H 0 0 0 0 0 0 -7.8202 3.9206 9.0215 C 0 0 0 0 0 0 -8.6300 3.3801 7.9897 O 0 0 0 0 0 0 -9.7801 4.0828 7.7265 C 0 0 0 0 0 0 -10.8099 4.1506 8.6896 C 0 0 0 0 0 0 -11.9972 4.8537 8.4078 C 0 0 0 0 0 0 -12.1624 5.4902 7.1627 C 0 0 0 0 0 0 -11.1387 5.4255 6.1973 C 0 0 0 0 0 0 -9.9479 4.7227 6.4752 C 0 0 0 0 0 0 -8.8786 4.6877 5.4885 C 0 0 0 0 0 0 -8.0130 4.6588 4.7178 N 0 0 0 0 0 0 -6.0636 4.5139 7.5022 O 0 0 0 0 0 0 -1.4047 4.0231 11.2707 H 0 0 0 0 0 0 -3.0420 3.4795 11.5858 H 0 0 0 0 0 0 -2.0522 2.6545 10.3848 H 0 0 0 0 0 0 -3.5778 6.6580 9.6163 H 0 0 0 0 0 0 -3.8151 5.8949 11.1896 H 0 0 0 0 0 0 -2.2294 6.4471 10.7169 H 0 0 0 0 0 0 -1.2462 3.8489 8.3809 H 0 0 0 0 0 0 -0.9279 5.4332 9.0010 H 0 0 0 0 0 0 -2.0865 6.3869 7.2916 H 0 0 0 0 0 0 -3.7198 6.6414 5.6031 H 0 0 0 0 0 0 -4.8552 5.5889 3.6924 H 0 0 0 0 0 0 -3.2222 1.7550 4.8160 H 0 0 0 0 0 0 -2.0704 2.7853 6.7132 H 0 0 0 0 0 0 -3.2611 1.6628 2.4335 H 0 0 0 0 0 0 -5.0107 0.2360 1.2845 H 0 0 0 0 0 0 -4.4698 1.4882 0.1830 H 0 0 0 0 0 0 -7.8659 3.0789 1.6191 H 0 0 0 0 0 0 -6.6376 3.9580 3.3868 H 0 0 0 0 0 0 -5.3487 3.2808 10.4893 H 0 0 0 0 0 0 -5.5619 4.9805 10.0886 H 0 0 0 0 0 0 -8.0475 3.4016 9.9538 H 0 0 0 0 0 0 -7.9983 4.9865 9.1840 H 0 0 0 0 0 0 -10.7017 3.6519 9.6418 H 0 0 0 0 0 0 -12.7876 4.8988 9.1444 H 0 0 0 0 0 0 -13.0766 6.0265 6.9474 H 0 0 0 0 0 0 -11.2719 5.9196 5.2446 H 0 0 0 0 0 0 -6.6875 4.3445 6.8004 H 0 0 0 0 0 0 -3.9950 4.0212 9.0218 N 0 3 0 0 0 0 -3.7687 3.1125 8.6532 H 0 0 0 0 0 0 -4.1247 4.6048 8.1947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 60 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 3 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC01552512 > 20_S_32_22_19_21 > 9.77531 > 8.29346e-05 > 1 > 20_S_32_22_19_21 > 20_S_32_22_19_21 > ZINC01552512-422 $$$$ ZINC01552516 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.7004 3.4271 10.7464 C 0 0 0 0 0 0 -2.9171 4.4625 9.6285 C 0 0 0 0 0 0 -2.9405 5.8847 10.2306 C 0 0 0 0 0 0 -1.7547 4.3795 8.6118 C 0 0 0 0 0 0 -2.0882 5.0505 7.3565 N 0 0 0 0 0 0 -2.5339 4.5167 6.1999 C 0 0 0 0 0 0 -2.7829 5.3829 5.1165 C 0 0 0 0 0 0 -3.2746 4.8793 3.8970 C 0 0 0 0 0 0 -3.5273 3.4994 3.7473 C 0 0 0 0 0 0 -3.2662 2.6284 4.8266 C 0 0 0 0 0 0 -2.7737 3.1320 6.0457 C 0 0 0 0 0 0 -4.0264 2.9762 2.4611 C 0 0 0 0 0 0 -3.6731 1.7675 1.9820 C 0 0 0 0 0 0 -4.2378 1.2094 0.6877 C 0 0 0 0 0 0 -5.2859 2.0954 0.0079 C 0 0 0 0 0 0 -5.8371 1.7312 -1.0234 O 0 0 0 0 0 0 -5.5765 3.2728 0.5823 N 0 0 0 0 0 0 -4.9785 3.7253 1.7783 N 0 0 0 0 0 0 -5.4747 4.4044 9.5193 C 0 0 0 0 0 0 -6.5780 4.1458 8.4837 C 0 0 1 0 0 0 -6.6305 3.0804 8.2482 H 0 0 0 0 0 0 -7.9611 4.6396 8.9299 C 0 0 0 0 0 0 -8.8867 4.1353 7.9812 O 0 0 0 0 0 0 -10.2220 4.4299 8.1496 C 0 0 0 0 0 0 -10.7391 5.2263 9.2030 C 0 0 0 0 0 0 -12.1229 5.4750 9.2939 C 0 0 0 0 0 0 -13.0036 4.9342 8.3391 C 0 0 0 0 0 0 -12.4988 4.1430 7.2911 C 0 0 0 0 0 0 -11.1158 3.8946 7.2000 C 0 0 0 0 0 0 -6.2030 4.8630 7.3237 O 0 0 0 0 0 0 -1.7495 3.5963 11.2550 H 0 0 0 0 0 0 -3.4782 3.4744 11.5094 H 0 0 0 0 0 0 -2.6769 2.4072 10.3594 H 0 0 0 0 0 0 -3.1600 6.6427 9.4768 H 0 0 0 0 0 0 -3.6719 5.9880 11.0326 H 0 0 0 0 0 0 -1.9731 6.1409 10.6658 H 0 0 0 0 0 0 -1.4772 3.3426 8.4186 H 0 0 0 0 0 0 -0.8534 4.8358 9.0270 H 0 0 0 0 0 0 -1.6591 5.9652 7.2448 H 0 0 0 0 0 0 -2.5986 6.4446 5.2004 H 0 0 0 0 0 0 -3.4366 5.5578 3.0719 H 0 0 0 0 0 0 -3.4429 1.5674 4.7241 H 0 0 0 0 0 0 -2.5714 2.4243 6.8336 H 0 0 0 0 0 0 -2.9536 1.1478 2.4958 H 0 0 0 0 0 0 -4.6882 0.2375 0.8885 H 0 0 0 0 0 0 -3.4194 1.0445 -0.0129 H 0 0 0 0 0 0 -6.2546 3.8854 0.1517 H 0 0 0 0 0 0 -5.2974 4.6059 2.1567 H 0 0 0 0 0 0 -5.6048 3.7592 10.3891 H 0 0 0 0 0 0 -5.5474 5.4367 9.8626 H 0 0 0 0 0 0 -8.1983 4.2409 9.9179 H 0 0 0 0 0 0 -7.9919 5.7298 8.9823 H 0 0 0 0 0 0 -10.1023 5.6618 9.9568 H 0 0 0 0 0 0 -12.5126 6.0828 10.0982 H 0 0 0 0 0 0 -14.0654 5.1255 8.4100 H 0 0 0 0 0 0 -13.1732 3.7259 6.5567 H 0 0 0 0 0 0 -10.7400 3.2847 6.3914 H 0 0 0 0 0 0 -6.9571 4.8667 6.7390 H 0 0 0 0 0 0 -4.1620 4.1716 8.8791 N 0 3 0 0 0 0 -4.1228 3.2368 8.5084 H 0 0 0 0 0 0 -4.1391 4.7706 8.0558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 59 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 M CHG 1 59 1 M END > ZINC01552516 > 20_S_30_22_19_21 > 2.90535 > 0.000110001 > 1 > 20_S_30_22_19_21 > 20_S_30_22_19_21 > ZINC01552516-423 $$$$ ZINC01553056 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.0897 2.1562 0.0708 C 0 0 0 0 0 0 7.2537 1.3886 0.2785 C 0 0 0 0 0 0 7.1618 0.1204 0.8871 C 0 0 0 0 0 0 5.9039 -0.3676 1.2839 C 0 0 0 0 0 0 4.7453 0.4051 1.0712 C 0 0 0 0 0 0 4.8166 1.6796 0.4616 C 0 0 0 0 0 0 3.5983 2.4937 0.2493 C 0 0 0 0 0 0 3.6155 3.8969 0.2277 C 0 0 0 0 0 0 2.3885 4.5341 0.0137 C 0 0 0 0 0 0 1.2560 3.8422 -0.1690 N 0 0 0 0 0 0 1.3503 2.5246 -0.1311 C 0 0 0 0 0 0 2.4463 1.8183 0.0718 N 0 0 0 0 0 0 0.2184 1.7664 -0.2990 N 0 0 0 0 0 0 -1.0997 2.0261 -0.4124 C 0 0 0 0 0 0 -2.0196 1.1258 0.1657 C 0 0 0 0 0 0 -3.4068 1.3461 0.0511 C 0 0 0 0 0 0 -3.8969 2.4655 -0.6597 C 0 0 0 0 0 0 -2.9766 3.3695 -1.2303 C 0 0 0 0 0 0 -1.5901 3.1481 -1.1163 C 0 0 0 0 0 0 -5.3699 2.7259 -0.7807 C 0 0 0 0 0 0 -5.8306 3.8586 -0.8475 O 0 0 0 0 0 0 -6.1456 1.6551 -0.8870 N 0 0 0 0 0 0 8.5913 -0.8807 1.1722 S 0 0 0 0 0 0 10.0037 -0.1368 0.3088 C 0 0 0 0 0 0 11.2593 -1.0092 0.4352 C 0 0 0 0 0 0 12.4705 -0.4078 -0.2892 C 0 0 0 0 0 0 13.5830 -1.2618 -0.1274 O 0 0 0 0 0 0 6.1774 3.1204 -0.4065 H 0 0 0 0 0 0 8.2046 1.7892 -0.0342 H 0 0 0 0 0 0 5.8262 -1.3384 1.7516 H 0 0 0 0 0 0 3.7855 0.0174 1.3805 H 0 0 0 0 0 0 4.5163 4.4687 0.3845 H 0 0 0 0 0 0 2.3150 5.6113 -0.0109 H 0 0 0 0 0 0 0.4381 0.7980 -0.1464 H 0 0 0 0 0 0 -1.6695 0.2644 0.7155 H 0 0 0 0 0 0 -4.0878 0.6566 0.5270 H 0 0 0 0 0 0 -3.3364 4.2395 -1.7615 H 0 0 0 0 0 0 -0.9086 3.8509 -1.5732 H 0 0 0 0 0 0 -5.7332 0.7385 -0.9018 H 0 0 0 0 0 0 -7.1345 1.8027 -1.0028 H 0 0 0 0 0 0 9.7436 -0.0056 -0.7421 H 0 0 0 0 0 0 10.1944 0.8511 0.7288 H 0 0 0 0 0 0 11.4982 -1.1488 1.4905 H 0 0 0 0 0 0 11.0516 -2.0024 0.0345 H 0 0 0 0 0 0 12.2603 -0.2860 -1.3529 H 0 0 0 0 0 0 12.7097 0.5772 0.1145 H 0 0 0 0 0 0 14.3295 -0.8927 -0.5766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01553056 > -137.161 > 6.46519e-05 > 1 > ZINC01553056-424 $$$$ ZINC01553076 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.6618 -3.0075 3.7436 C 0 0 0 0 0 0 -6.4876 -2.1155 3.3886 C 0 0 0 0 0 0 -6.6578 -0.7749 2.9846 C 0 0 0 0 0 0 -5.5308 0.0090 2.6654 C 0 0 0 0 0 0 -4.2391 -0.5751 2.7633 C 0 0 0 0 0 0 -3.0624 0.1521 2.4655 C 0 0 0 0 0 0 -1.7916 -0.4567 2.5620 C 0 0 0 0 0 0 -1.6996 -1.8055 2.9780 C 0 0 0 0 0 0 -2.8611 -2.5414 3.2831 C 0 0 0 0 0 0 -4.1261 -1.9312 3.1750 C 0 0 0 0 0 0 -0.6927 0.2727 2.2831 N 0 0 0 0 0 0 0.5264 0.0045 1.6963 C 0 0 0 0 0 0 0.7669 -1.2379 1.3237 N 0 0 0 0 0 0 1.9675 -1.3660 0.7689 C 0 0 0 0 0 0 2.8772 -0.4199 0.5871 N 0 0 0 0 0 0 2.4655 0.7546 1.0203 C 0 0 0 0 0 0 1.3089 1.0604 1.5801 N 0 0 0 0 0 0 3.3405 1.8070 0.8953 N 0 0 0 0 0 0 4.7575 1.6940 0.5834 C 0 0 0 0 0 0 5.4266 3.0603 0.3459 C 0 0 0 0 0 0 4.8964 3.7495 -0.9225 C 0 0 0 0 0 0 5.5890 5.1002 -1.1817 C 0 0 0 0 0 0 7.0710 4.9860 -1.1898 N 0 0 0 0 0 0 7.6523 4.2435 -0.0418 C 0 0 0 0 0 0 6.9462 2.8980 0.1990 C 0 0 0 0 0 0 7.8474 5.6374 -2.1020 C 0 0 0 0 0 0 7.3127 6.3638 -3.0908 N 0 0 0 0 0 0 -5.7174 1.2851 2.2795 N 0 0 0 0 0 0 -7.5884 -3.3530 4.7758 H 0 0 0 0 0 0 -8.6087 -2.4758 3.6393 H 0 0 0 0 0 0 -7.6983 -3.8797 3.0893 H 0 0 0 0 0 0 -7.6545 -0.3575 2.9220 H 0 0 0 0 0 0 -3.1384 1.1808 2.1521 H 0 0 0 0 0 0 -0.7352 -2.2877 3.0720 H 0 0 0 0 0 0 -2.7434 -3.5694 3.5946 H 0 0 0 0 0 0 -0.7760 1.2638 2.4434 H 0 0 0 0 0 0 2.2366 -2.3575 0.4360 H 0 0 0 0 0 0 3.0073 2.6565 1.3208 H 0 0 0 0 0 0 5.2396 1.1751 1.4137 H 0 0 0 0 0 0 4.8828 1.0537 -0.2920 H 0 0 0 0 0 0 5.2328 3.6978 1.2109 H 0 0 0 0 0 0 5.0255 3.0949 -1.7863 H 0 0 0 0 0 0 3.8213 3.9119 -0.8315 H 0 0 0 0 0 0 5.3085 5.8158 -0.4076 H 0 0 0 0 0 0 5.2112 5.4997 -2.1207 H 0 0 0 0 0 0 7.5706 4.8712 0.8466 H 0 0 0 0 0 0 8.7135 4.0482 -0.1831 H 0 0 0 0 0 0 7.3519 2.4378 1.1018 H 0 0 0 0 0 0 7.1748 2.2091 -0.6165 H 0 0 0 0 0 0 9.7801 6.0613 -2.7174 H 0 0 0 0 0 0 6.3091 6.4381 -3.1896 H 0 0 0 0 0 0 7.8690 6.8560 -3.7763 H 0 0 0 0 0 0 -6.6403 1.6922 2.1926 H 0 0 0 0 0 0 -4.9648 1.8851 1.9755 H 0 0 0 0 0 0 -5.2422 -2.6338 3.4659 N 0 3 0 0 0 0 -5.1422 -3.6061 3.7602 H 0 0 0 0 0 0 9.1840 5.5868 -2.0533 N 0 3 0 0 0 0 9.6525 5.0512 -1.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 55 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 57 2 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 50 57 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC01553076 > -139.287 > 9.90849e-05 > 1 > ZINC01553076-425 $$$$ ZINC01553599 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.5563 3.6464 -2.2006 C 0 0 0 0 0 0 1.1592 3.7280 -2.0447 C 0 0 0 0 0 0 0.6125 4.2999 -0.8799 C 0 0 0 0 0 0 1.4616 4.7851 0.1386 C 0 0 0 0 0 0 2.8614 4.7170 -0.0301 C 0 0 0 0 0 0 3.4073 4.1458 -1.1960 C 0 0 0 0 0 0 0.8749 5.3461 1.4243 C 0 0 0 0 0 0 1.2512 4.2295 2.8186 S 0 0 0 0 0 0 1.3064 2.5965 2.1488 C 0 0 0 0 0 0 0.2143 1.9081 1.5736 C 0 0 0 0 0 0 0.4509 0.6377 0.9813 C 0 0 0 0 0 0 1.7729 0.1037 1.0108 C 0 0 0 0 0 0 2.8203 0.8441 1.6240 C 0 0 0 0 0 0 4.1015 0.4217 1.6889 N 0 0 0 0 0 0 5.2938 1.2133 1.9310 C 0 0 0 0 0 0 6.5201 0.3128 1.7323 C 0 0 0 0 0 0 6.2879 -0.4654 0.5683 O 0 0 0 0 0 0 2.0568 -1.1973 0.4094 C 0 0 0 0 0 0 2.2938 -2.2235 -0.0610 N 0 0 0 0 0 0 -0.6496 -0.1024 0.3261 C 0 0 0 0 0 0 -1.4425 -1.0180 1.0517 C 0 0 0 0 0 0 -2.4861 -1.7235 0.4213 C 0 0 0 0 0 0 -2.7551 -1.5259 -0.9545 C 0 0 0 0 0 0 -1.9684 -0.6063 -1.6729 C 0 0 0 0 0 0 -0.9261 0.0988 -1.0432 C 0 0 0 0 0 0 -3.7472 -2.1722 -1.6550 O 0 0 0 0 0 0 -4.4738 -3.2072 -1.0041 C 0 0 0 0 0 0 -5.3940 -3.8819 -2.0302 C 0 0 0 0 0 0 -4.6761 -4.8719 -2.7411 O 0 0 0 0 0 0 -1.1205 2.5004 1.5720 C 0 0 0 0 0 0 -2.1755 2.9707 1.5663 N 0 0 0 0 0 0 2.9749 3.2266 -3.1052 H 0 0 0 0 0 0 0.5072 3.3718 -2.8306 H 0 0 0 0 0 0 -0.4625 4.3707 -0.7790 H 0 0 0 0 0 0 3.5187 5.1077 0.7343 H 0 0 0 0 0 0 4.4792 4.1083 -1.3317 H 0 0 0 0 0 0 -0.2063 5.4599 1.3328 H 0 0 0 0 0 0 1.2835 6.3373 1.6250 H 0 0 0 0 0 0 4.3868 -0.3994 1.1487 H 0 0 0 0 0 0 5.3191 2.0406 1.2195 H 0 0 0 0 0 0 5.2858 1.6392 2.9354 H 0 0 0 0 0 0 7.4282 0.9095 1.6242 H 0 0 0 0 0 0 6.6660 -0.3505 2.5876 H 0 0 0 0 0 0 7.0937 -0.9134 0.3282 H 0 0 0 0 0 0 -1.2607 -1.1908 2.1030 H 0 0 0 0 0 0 -3.0698 -2.4127 1.0134 H 0 0 0 0 0 0 -2.1707 -0.4490 -2.7233 H 0 0 0 0 0 0 -0.3417 0.7955 -1.6276 H 0 0 0 0 0 0 -3.8141 -3.9443 -0.5427 H 0 0 0 0 0 0 -5.0822 -2.7611 -0.2160 H 0 0 0 0 0 0 -6.2235 -4.3709 -1.5175 H 0 0 0 0 0 0 -5.8238 -3.1477 -2.7132 H 0 0 0 0 0 0 -5.2287 -5.2231 -3.4240 H 0 0 0 0 0 0 2.5332 2.0441 2.1714 N 0 3 0 0 0 0 3.2727 2.6001 2.6041 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 54 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 3 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 3 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01553599 > 30.6933 > 0.000139889 > 1 > ZINC01553599-426 $$$$ ZINC01574129 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.5235 4.2043 9.6511 C 0 0 0 0 0 0 0.5756 3.3393 8.6199 C 0 0 0 0 0 0 0.3346 1.8798 8.7504 C 0 0 0 0 0 0 0.3627 1.2188 9.9929 C 0 0 0 0 0 0 0.1021 -0.1600 10.0341 C 0 0 0 0 0 0 -0.1802 -0.8361 8.8366 C 0 0 0 0 0 0 -0.1953 -0.1084 7.6317 C 0 0 0 0 0 0 0.0594 1.2193 7.6031 N 0 0 0 0 0 0 -0.4609 -0.7489 6.3185 C 0 0 0 0 0 0 -0.3941 -2.0769 6.1034 C 0 0 0 0 0 0 -0.7807 0.1670 5.3289 N 0 0 0 0 0 0 -0.6207 -0.1020 3.9706 N 0 0 0 0 0 0 0.1588 0.6753 3.2066 C 0 0 0 0 0 0 0.7384 1.6704 3.6502 O 0 0 0 0 0 0 0.2227 0.3178 1.7437 C 0 0 0 0 0 0 0.1225 -1.0380 1.3434 C 0 0 0 0 0 0 0.1768 -1.3955 -0.0177 C 0 0 0 0 0 0 0.3417 -0.4015 -0.9983 C 0 0 0 0 0 0 0.4656 0.9461 -0.6152 C 0 0 0 0 0 0 0.4186 1.3108 0.7444 C 0 0 0 0 0 0 0.5702 2.6339 1.0500 O 0 0 0 0 0 0 0.8556 3.7234 7.3181 N 0 0 0 0 0 0 0.6652 5.0250 6.8572 N 0 0 0 0 0 0 -0.1450 5.2713 5.8187 C 0 0 0 0 0 0 -0.7280 4.3721 5.2068 O 0 0 0 0 0 0 -0.2407 6.7095 5.3778 C 0 0 0 0 0 0 -0.1303 7.7498 6.3340 C 0 0 0 0 0 0 -0.2138 9.1007 5.9451 C 0 0 0 0 0 0 -0.4185 9.4304 4.5937 C 0 0 0 0 0 0 -0.5529 8.4089 3.6364 C 0 0 0 0 0 0 -0.4769 7.0554 4.0186 C 0 0 0 0 0 0 -0.6406 6.1127 3.0433 O 0 0 0 0 0 0 0.7084 5.2582 9.5171 H 0 0 0 0 0 0 0.2908 3.8794 10.6532 H 0 0 0 0 0 0 0.5894 1.7447 10.9067 H 0 0 0 0 0 0 0.1187 -0.6930 10.9734 H 0 0 0 0 0 0 -0.3903 -1.8936 8.8596 H 0 0 0 0 0 0 -0.1302 -2.7667 6.8897 H 0 0 0 0 0 0 -0.5978 -2.5054 5.1350 H 0 0 0 0 0 0 -0.5660 1.1212 5.6190 H 0 0 0 0 0 0 -1.1675 -0.8609 3.5958 H 0 0 0 0 0 0 0.0126 -1.8227 2.0770 H 0 0 0 0 0 0 0.0966 -2.4327 -0.3108 H 0 0 0 0 0 0 0.3843 -0.6697 -2.0438 H 0 0 0 0 0 0 0.6058 1.7086 -1.3680 H 0 0 0 0 0 0 0.7006 2.7676 1.9844 H 0 0 0 0 0 0 0.6341 2.9820 6.6533 H 0 0 0 0 0 0 1.2137 5.7436 7.3024 H 0 0 0 0 0 0 0.0101 7.5238 7.3806 H 0 0 0 0 0 0 -0.1254 9.8852 6.6832 H 0 0 0 0 0 0 -0.4836 10.4649 4.2895 H 0 0 0 0 0 0 -0.7237 8.6622 2.5999 H 0 0 0 0 0 0 -0.7492 5.2401 3.4105 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 M END > ZINC01574129 > -23.8946 > 0.000110854 > 1 > ZINC01574129-427 $$$$ ZINC01588368 3D Structure written by MMmdl. 56 61 0 0 1 0 999 V2000 3.1810 0.6953 0.9994 C 0 0 0 0 0 0 1.9024 0.7324 0.2265 C 0 0 0 0 0 0 1.2463 1.8088 -0.3275 C 0 0 0 0 0 0 0.0624 1.2826 -0.9709 C 0 0 0 0 0 0 -1.0091 1.8264 -1.7256 C 0 0 0 0 0 0 -2.0464 1.0130 -2.2262 C 0 0 0 0 0 0 -2.0387 -0.3739 -1.9894 C 0 0 0 0 0 0 -0.9870 -0.9486 -1.2535 C 0 0 0 0 0 0 0.0427 -0.1285 -0.7591 C 0 0 0 0 0 0 1.1754 -0.4192 -0.0304 N 0 0 0 0 0 0 1.4586 -1.3379 0.2744 H 0 0 0 0 0 0 1.5997 3.2345 -0.3192 C 0 0 0 0 0 0 0.6409 4.2348 -0.1374 C 0 0 0 0 0 0 1.0958 5.5639 -0.1406 C 0 0 0 0 0 0 2.4040 5.8477 -0.3071 N 0 0 0 0 0 0 3.2072 4.8229 -0.4518 C 0 0 0 0 0 0 2.8998 3.5453 -0.4716 N 0 0 0 0 0 0 4.5194 5.1188 -0.6088 N 0 0 0 0 0 0 0.1883 6.7156 0.0384 C 0 0 0 0 0 0 0.6431 8.0447 0.0350 C 0 0 0 0 0 0 -0.3157 9.0450 0.2169 C 0 0 0 0 0 0 -1.6158 8.7342 0.3693 N 0 0 0 0 0 0 -1.9231 7.4566 0.3496 C 0 0 0 0 0 0 -1.1199 6.4318 0.2050 N 0 0 0 0 0 0 -3.2354 7.1607 0.5067 N 0 0 0 0 0 0 0.0377 10.4707 0.2246 C 0 0 0 0 0 0 -0.6186 11.5469 -0.3297 C 0 0 0 0 0 0 0.1083 12.6986 -0.0731 N 0 0 0 0 0 0 -0.1751 13.6173 -0.3781 H 0 0 0 0 0 0 1.2413 12.4082 0.6553 C 0 0 0 0 0 0 1.2217 10.9972 0.8676 C 0 0 0 0 0 0 2.2934 10.4537 1.6222 C 0 0 0 0 0 0 3.3307 11.2673 2.1224 C 0 0 0 0 0 0 3.3228 12.6542 1.8852 C 0 0 0 0 0 0 2.2710 13.2286 1.1492 C 0 0 0 0 0 0 -1.8975 11.5838 -1.1020 C 0 0 0 0 0 0 4.0332 0.8465 0.3360 H 0 0 0 0 0 0 3.2029 1.4887 1.7472 H 0 0 0 0 0 0 3.3157 -0.2553 1.5153 H 0 0 0 0 0 0 -1.0314 2.8867 -1.9279 H 0 0 0 0 0 0 -2.8506 1.4567 -2.7972 H 0 0 0 0 0 0 -2.8355 -0.9943 -2.3760 H 0 0 0 0 0 0 -0.9728 -2.0127 -1.0739 H 0 0 0 0 0 0 -0.4045 4.0125 0.0174 H 0 0 0 0 0 0 5.0915 4.3807 -0.9820 H 0 0 0 0 0 0 4.7320 6.0667 -0.8677 H 0 0 0 0 0 0 1.6885 8.2670 -0.1199 H 0 0 0 0 0 0 -3.4479 6.2128 0.7657 H 0 0 0 0 0 0 -3.8075 7.8988 0.8797 H 0 0 0 0 0 0 2.3158 9.3935 1.8249 H 0 0 0 0 0 0 4.1351 10.8239 2.6933 H 0 0 0 0 0 0 4.1196 13.2748 2.2714 H 0 0 0 0 0 0 2.2566 14.2926 0.9694 H 0 0 0 0 0 0 -2.7495 11.4327 -0.4383 H 0 0 0 0 0 0 -2.0324 12.5341 -1.6182 H 0 0 0 0 0 0 -1.9197 10.7901 -1.8496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC01588368 > -286.496 > 7.2692e-05 > 1 > ZINC01588368-428 $$$$ ZINC01601692 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.5745 -2.7429 -1.1674 C 0 0 0 0 0 0 1.6354 -2.0665 -0.4257 N 0 0 0 0 0 0 2.7662 -2.9216 -0.0485 C 0 0 0 0 0 0 2.9834 -3.0366 1.4538 C 0 0 0 0 0 0 2.2043 -3.9048 2.2425 C 0 0 0 0 0 0 2.3447 -3.9922 3.5775 N 0 0 0 0 0 0 3.2575 -3.1760 4.1546 C 0 0 0 0 0 0 4.0378 -2.2971 3.3379 C 0 0 0 0 0 0 3.9211 -2.2418 1.9924 N 0 0 0 0 0 0 4.9188 -1.4751 4.0668 C 0 0 0 0 0 0 5.0638 -1.4852 5.3962 N 0 0 0 0 0 0 4.2900 -2.3678 6.0141 C 0 0 0 0 0 0 3.4048 -3.2049 5.4890 N 0 0 0 0 0 0 4.4107 -2.4135 7.3326 N 0 0 0 0 0 0 5.9381 -0.2843 3.2423 S 0 0 0 0 0 0 6.0125 1.1414 4.3565 C 0 0 0 0 0 0 6.4996 2.3543 3.5877 C 0 0 0 0 0 0 7.8528 2.7461 3.6569 C 0 0 0 0 0 0 8.3032 3.8635 2.9266 C 0 0 0 0 0 0 7.4040 4.5880 2.1201 C 0 0 0 0 0 0 6.0535 4.1957 2.0445 C 0 0 0 0 0 0 5.6015 3.0829 2.7799 C 0 0 0 0 0 0 1.5231 -0.7741 -0.0210 C 0 0 0 0 0 0 0.2538 -0.1970 0.2128 C 0 0 0 0 0 0 0.1362 1.1343 0.6594 C 0 0 0 0 0 0 1.2840 1.9267 0.8815 C 0 0 0 0 0 0 2.5545 1.3594 0.6307 C 0 0 0 0 0 0 2.6689 0.0291 0.1834 C 0 0 0 0 0 0 1.1242 3.3253 1.3758 C 0 0 0 0 0 0 0.0293 3.8605 1.5578 O 0 0 0 0 0 0 2.2975 3.9396 1.6149 O 0 0 0 0 0 0 2.2926 5.2668 2.1112 C 0 0 0 0 0 0 0.0450 -2.0436 -1.8164 H 0 0 0 0 0 0 0.9705 -3.5318 -1.8080 H 0 0 0 0 0 0 -0.1480 -3.1885 -0.4825 H 0 0 0 0 0 0 2.6337 -3.9303 -0.4412 H 0 0 0 0 0 0 3.6767 -2.5453 -0.5166 H 0 0 0 0 0 0 1.4438 -4.5288 1.7974 H 0 0 0 0 0 0 3.8729 -3.0769 7.8672 H 0 0 0 0 0 0 5.0836 -1.8388 7.8125 H 0 0 0 0 0 0 5.0191 1.3371 4.7616 H 0 0 0 0 0 0 6.6678 0.9163 5.1984 H 0 0 0 0 0 0 8.5502 2.1865 4.2635 H 0 0 0 0 0 0 9.3407 4.1598 2.9794 H 0 0 0 0 0 0 7.7521 5.4401 1.5545 H 0 0 0 0 0 0 5.3662 4.7433 1.4167 H 0 0 0 0 0 0 4.5666 2.7800 2.7155 H 0 0 0 0 0 0 -0.6486 -0.7729 0.0762 H 0 0 0 0 0 0 -0.8474 1.5437 0.8420 H 0 0 0 0 0 0 3.4590 1.9309 0.7782 H 0 0 0 0 0 0 3.6589 -0.3644 0.0079 H 0 0 0 0 0 0 1.8116 5.9436 1.4039 H 0 0 0 0 0 0 1.7620 5.3237 3.0626 H 0 0 0 0 0 0 3.3140 5.6105 2.2718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01601692 > -49.7944 > 6.72768e-05 > 1 > ZINC01601692-429 $$$$ ZINC01604428 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.6119 14.2894 -0.2178 C 0 0 0 0 0 0 -3.3131 14.0226 -0.6912 C 0 0 0 0 0 0 -2.9056 12.6944 -0.9222 C 0 0 0 0 0 0 -3.7917 11.6226 -0.6762 C 0 0 0 0 0 0 -5.0946 11.8970 -0.2104 C 0 0 0 0 0 0 -5.5026 13.2253 0.0210 C 0 0 0 0 0 0 -3.4325 10.3452 -0.8977 N 0 0 0 0 0 0 -2.3538 9.5803 -0.6412 C 0 0 0 0 0 0 -2.5212 8.1853 -0.6643 C 0 0 0 0 0 0 -1.3493 7.4469 -0.3689 C 0 0 0 0 0 0 -1.5110 6.0517 -0.3897 C 0 0 0 0 0 0 -2.6888 5.4589 -0.6604 N 0 0 0 0 0 0 -3.7199 6.2587 -0.9194 C 0 0 0 0 0 0 -3.7069 7.5901 -0.9364 N 0 0 0 0 0 0 -0.4322 5.3010 -0.1039 N 0 0 0 0 0 0 -0.2135 4.0606 0.3674 C 0 0 0 0 0 0 0.7263 3.8776 1.4034 C 0 0 0 0 0 0 0.9881 2.5882 1.9067 C 0 0 0 0 0 0 0.3156 1.4722 1.3730 C 0 0 0 0 0 0 -0.6178 1.6481 0.3335 C 0 0 0 0 0 0 -0.8793 2.9375 -0.1693 C 0 0 0 0 0 0 -0.1677 8.0368 -0.0797 N 0 0 0 0 0 0 -0.1432 9.3677 -0.0845 C 0 0 0 0 0 0 -1.1774 10.1638 -0.3510 N 0 0 0 0 0 0 1.0646 9.9746 0.2184 N 0 0 0 0 0 0 1.2368 11.4277 0.2547 C 0 0 0 0 0 0 0.6495 12.0464 1.5328 C 0 0 0 0 0 0 1.4804 11.7388 2.6359 O 0 0 0 0 0 0 2.2860 9.2311 0.5269 C 0 0 0 0 0 0 2.9613 8.6870 -0.7413 C 0 0 0 0 0 0 3.5925 9.7453 -1.4355 O 0 0 0 0 0 0 -4.9253 15.3085 -0.0416 H 0 0 0 0 0 0 -2.6279 14.8354 -0.8816 H 0 0 0 0 0 0 -1.9088 12.5053 -1.2933 H 0 0 0 0 0 0 -5.7909 11.0931 -0.0209 H 0 0 0 0 0 0 -6.5007 13.4270 0.3813 H 0 0 0 0 0 0 -4.2019 9.6963 -1.0321 H 0 0 0 0 0 0 -4.6631 5.7788 -1.1361 H 0 0 0 0 0 0 0.2936 5.9770 0.1147 H 0 0 0 0 0 0 1.2506 4.7224 1.8258 H 0 0 0 0 0 0 1.7056 2.4562 2.7031 H 0 0 0 0 0 0 0.5159 0.4828 1.7588 H 0 0 0 0 0 0 -1.1344 0.7952 -0.0813 H 0 0 0 0 0 0 -1.5938 3.0580 -0.9706 H 0 0 0 0 0 0 2.2875 11.7010 0.1475 H 0 0 0 0 0 0 0.7392 11.8553 -0.6166 H 0 0 0 0 0 0 0.6051 13.1308 1.4263 H 0 0 0 0 0 0 -0.3700 11.7060 1.7182 H 0 0 0 0 0 0 1.0644 12.0542 3.4231 H 0 0 0 0 0 0 2.9839 9.8449 1.0982 H 0 0 0 0 0 0 2.0284 8.4021 1.1870 H 0 0 0 0 0 0 3.7217 7.9552 -0.4663 H 0 0 0 0 0 0 2.2493 8.1772 -1.3916 H 0 0 0 0 0 0 3.9224 9.4157 -2.2570 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 24 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01604428 > -139.578 > 9.15725e-05 > 1 > ZINC01604428-430 $$$$ ZINC01612764 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.3961 -0.3203 -0.5139 C 0 0 0 0 0 0 2.1735 1.0075 -0.5486 C 0 0 0 0 0 0 0.8566 1.6353 -0.2708 C 0 0 0 0 0 0 -0.3462 0.9039 -0.2706 C 0 0 0 0 0 0 -1.5458 1.5719 0.0236 C 0 0 0 0 0 0 -1.5092 2.9459 0.3107 C 0 0 0 0 0 0 -0.2682 3.6103 0.2970 C 0 0 0 0 0 0 0.8796 2.9572 0.0097 N 0 0 0 0 0 0 -0.1376 5.0650 0.5659 C 0 0 0 0 0 0 -1.1684 5.9311 0.5354 C 0 0 0 0 0 0 1.1661 5.4429 0.8461 N 0 0 0 0 0 0 1.6326 6.7434 0.6617 N 0 0 0 0 0 0 2.6328 6.9942 -0.1929 C 0 0 0 0 0 0 3.1768 6.1136 -0.8599 O 0 0 0 0 0 0 3.1108 8.4171 -0.2363 C 0 0 0 0 0 0 2.2083 9.4977 -0.0911 C 0 0 0 0 0 0 2.6742 10.8264 -0.1486 C 0 0 0 0 0 0 4.0417 11.0858 -0.3605 C 0 0 0 0 0 0 4.9431 10.0167 -0.5226 C 0 0 0 0 0 0 4.4776 8.6883 -0.4660 C 0 0 0 0 0 0 3.1587 1.9370 -0.8422 N 0 0 0 0 0 0 4.5175 1.6790 -0.6693 N 0 0 0 0 0 0 5.2497 2.4170 0.1750 C 0 0 0 0 0 0 4.7738 3.3361 0.8423 O 0 0 0 0 0 0 6.7184 2.1059 0.2062 C 0 0 0 0 0 0 7.1893 0.7789 0.0627 C 0 0 0 0 0 0 8.5709 0.5053 0.1086 C 0 0 0 0 0 0 9.4911 1.5524 0.3070 C 0 0 0 0 0 0 9.0297 2.8727 0.4673 C 0 0 0 0 0 0 7.6485 3.1464 0.4223 C 0 0 0 0 0 0 3.3685 -0.7361 -0.7248 H 0 0 0 0 0 0 1.6132 -1.0211 -0.2699 H 0 0 0 0 0 0 -0.3651 -0.1494 -0.5008 H 0 0 0 0 0 0 -2.4836 1.0363 0.0289 H 0 0 0 0 0 0 -2.4241 3.4659 0.5461 H 0 0 0 0 0 0 -1.0308 6.9810 0.7395 H 0 0 0 0 0 0 -2.1719 5.6115 0.3019 H 0 0 0 0 0 0 1.8259 4.7037 0.6016 H 0 0 0 0 0 0 1.2501 7.4499 1.2694 H 0 0 0 0 0 0 1.1527 9.3183 0.0517 H 0 0 0 0 0 0 1.9816 11.6483 -0.0372 H 0 0 0 0 0 0 4.3987 12.1046 -0.4070 H 0 0 0 0 0 0 5.9916 10.2133 -0.6944 H 0 0 0 0 0 0 5.1717 7.8692 -0.5974 H 0 0 0 0 0 0 2.8594 2.8821 -0.5996 H 0 0 0 0 0 0 4.9260 0.9877 -1.2776 H 0 0 0 0 0 0 6.4972 -0.0398 -0.0698 H 0 0 0 0 0 0 8.9258 -0.5093 -0.0014 H 0 0 0 0 0 0 10.5503 1.3424 0.3447 H 0 0 0 0 0 0 9.7333 3.6767 0.6288 H 0 0 0 0 0 0 7.2969 4.1611 0.5523 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01612764 > -37.2457 > 9.63244e-05 > 1 > ZINC01612764-431 $$$$ ZINC01614522 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6689 10.1301 1.6583 C 0 0 0 0 0 0 -0.2251 9.5733 0.7253 C 0 0 0 0 0 0 -0.0778 8.2311 0.3240 C 0 0 0 0 0 0 0.9625 7.4261 0.8424 C 0 0 0 0 0 0 1.8453 7.9982 1.7872 C 0 0 0 0 0 0 1.7044 9.3403 2.1908 C 0 0 0 0 0 0 1.1093 6.0209 0.4076 C 0 0 0 0 0 0 2.3229 5.4420 -0.0560 C 0 0 0 0 0 0 2.4027 4.1408 -0.3968 N 0 0 0 0 0 0 1.2828 3.3914 -0.3070 C 0 0 0 0 0 0 0.0686 3.9947 0.1444 C 0 0 0 0 0 0 -0.0205 5.2963 0.4991 N 0 0 0 0 0 0 -1.0333 3.1185 0.1896 C 0 0 0 0 0 0 -0.9854 1.8279 -0.1512 N 0 0 0 0 0 0 0.2079 1.3976 -0.5506 C 0 0 0 0 0 0 1.3394 2.0967 -0.6467 N 0 0 0 0 0 0 0.2554 0.1084 -0.8867 N 0 0 0 0 0 0 1.3106 -0.5710 -1.6128 C 0 0 0 0 0 0 1.0599 -2.0797 -1.5811 C 0 0 0 0 0 0 -0.2414 -2.3288 -2.0832 O 0 0 0 0 0 0 -2.2233 3.5915 0.6037 N 0 0 0 0 0 0 -3.5279 2.9979 0.3856 C 0 0 0 0 0 0 -4.5928 3.8395 1.0922 C 0 0 0 0 0 0 -4.4854 5.1752 0.6314 O 0 0 0 0 0 0 3.5874 6.1869 -0.2298 C 0 0 0 0 0 0 3.6323 7.3945 -0.9638 C 0 0 0 0 0 0 4.8392 8.1042 -1.1178 C 0 0 0 0 0 0 6.0247 7.6092 -0.5441 C 0 0 0 0 0 0 5.9996 6.4028 0.1796 C 0 0 0 0 0 0 4.7892 5.6986 0.3320 C 0 0 0 0 0 0 0.5577 11.1594 1.9682 H 0 0 0 0 0 0 -1.0261 10.1732 0.3182 H 0 0 0 0 0 0 -0.7721 7.8096 -0.3893 H 0 0 0 0 0 0 2.6440 7.4029 2.2061 H 0 0 0 0 0 0 2.3911 9.7623 2.9103 H 0 0 0 0 0 0 -0.6300 -0.3786 -0.9213 H 0 0 0 0 0 0 1.3283 -0.2031 -2.6395 H 0 0 0 0 0 0 2.2795 -0.3361 -1.1693 H 0 0 0 0 0 0 1.8008 -2.6013 -2.1888 H 0 0 0 0 0 0 1.1428 -2.4640 -0.5630 H 0 0 0 0 0 0 -0.3935 -3.2619 -2.0827 H 0 0 0 0 0 0 -2.2543 4.5982 0.7308 H 0 0 0 0 0 0 -3.7240 2.9491 -0.6864 H 0 0 0 0 0 0 -3.5373 1.9740 0.7625 H 0 0 0 0 0 0 -5.5895 3.4501 0.8796 H 0 0 0 0 0 0 -4.4535 3.8095 2.1742 H 0 0 0 0 0 0 -5.1385 5.7002 1.0691 H 0 0 0 0 0 0 2.7304 7.7853 -1.4126 H 0 0 0 0 0 0 4.8544 9.0276 -1.6786 H 0 0 0 0 0 0 6.9522 8.1505 -0.6636 H 0 0 0 0 0 0 6.9085 6.0138 0.6152 H 0 0 0 0 0 0 4.7799 4.7691 0.8834 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01614522 > -49.1357 > 0.000141659 > 1 > ZINC01614522-432 $$$$ ZINC01617699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.9403 5.9913 -0.4589 C 0 0 0 0 0 0 -2.5668 5.6470 -0.5984 C 0 0 0 0 0 0 -2.4739 4.3063 -0.3450 C 0 0 0 0 0 0 -3.7068 3.7985 -0.0572 O 0 0 0 0 0 0 -4.5864 4.8340 -0.1298 C 0 0 0 0 0 0 -1.3719 3.3992 -0.3302 C 0 0 0 0 0 0 -1.3957 2.0850 -0.0521 C 0 0 0 0 0 0 -0.2055 1.2532 -0.0627 C 0 0 0 0 0 0 -0.1869 -0.0828 0.1255 C 0 0 0 0 0 0 -1.3644 -0.9310 0.3204 C 0 0 0 0 0 0 -2.4230 -0.9249 -0.5054 N 0 0 0 0 0 0 -2.5054 -0.3702 -1.3441 H 0 0 0 0 0 0 -3.3226 -1.8576 -0.0241 C 0 0 0 0 0 0 -2.7314 -2.3886 1.0926 C 0 0 0 0 0 0 -1.4867 -1.8043 1.3215 N 0 0 0 0 0 0 -3.4790 -3.4496 1.8272 C 0 0 0 0 0 0 -3.0785 -4.0119 2.8443 O 0 0 0 0 0 0 -4.6679 -3.7409 1.2571 N 0 0 0 0 0 0 -5.2207 -4.4519 1.7024 H 0 0 0 0 0 0 -5.1453 -3.1028 0.0927 C 0 0 0 0 0 0 -4.5406 -2.1663 -0.5895 N 0 0 0 0 0 0 -6.7640 -3.6865 -0.4537 S 0 0 0 0 0 0 1.0228 -0.7755 0.1219 N 0 0 0 0 0 0 1.3182 -1.7870 -0.7089 C 0 0 0 0 0 0 0.6020 -2.1381 -1.6472 O 0 0 0 0 0 0 2.5970 -2.5126 -0.4026 C 0 0 0 0 0 0 3.7355 -1.8240 0.0795 C 0 0 0 0 0 0 4.9302 -2.5216 0.3470 C 0 0 0 0 0 0 5.0018 -3.9107 0.1272 C 0 0 0 0 0 0 3.8787 -4.6002 -0.3685 C 0 0 0 0 0 0 2.6848 -3.9022 -0.6362 C 0 0 0 0 0 0 6.1368 -4.5732 0.3838 N 0 0 0 0 0 0 -4.3980 6.9621 -0.5825 H 0 0 0 0 0 0 -1.7457 6.3010 -0.8529 H 0 0 0 0 0 0 -5.6159 4.5797 0.0781 H 0 0 0 0 0 0 -0.4209 3.8485 -0.5765 H 0 0 0 0 0 0 -2.3498 1.6443 0.2009 H 0 0 0 0 0 0 0.7418 1.7482 -0.2220 H 0 0 0 0 0 0 -6.8513 -2.8879 -1.5216 H 0 0 0 0 0 0 1.6549 -0.5964 0.8831 H 0 0 0 0 0 0 3.7108 -0.7561 0.2367 H 0 0 0 0 0 0 5.7895 -1.9798 0.7145 H 0 0 0 0 0 0 3.9198 -5.6641 -0.5507 H 0 0 0 0 0 0 1.8272 -4.4366 -1.0209 H 0 0 0 0 0 0 6.1730 -5.5809 0.3320 H 0 0 0 0 0 0 6.9154 -4.1228 0.8416 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 31 44 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M END > ZINC01617699 > -13.2878 > 0.000132377 > 1 > ZINC01617699-433 $$$$ ZINC01617699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.8062 6.0946 0.2584 C 0 0 0 0 0 0 -2.4290 5.7368 0.2577 C 0 0 0 0 0 0 -2.3813 4.3734 0.1617 C 0 0 0 0 0 0 -3.6454 3.8646 0.1019 O 0 0 0 0 0 0 -4.4994 4.9219 0.1624 C 0 0 0 0 0 0 -1.2987 3.4442 0.1161 C 0 0 0 0 0 0 -1.3715 2.1069 0.0094 C 0 0 0 0 0 0 -0.1988 1.2516 -0.0308 C 0 0 0 0 0 0 -0.2197 -0.0974 -0.0590 C 0 0 0 0 0 0 -1.4276 -0.9242 -0.0073 C 0 0 0 0 0 0 -1.7043 -1.8833 -0.9037 N 0 0 0 0 0 0 -2.3371 -0.1915 1.7585 H 0 0 0 0 0 0 -2.9087 -2.4045 -0.4414 C 0 0 0 0 0 0 -3.3120 -1.7579 0.6852 C 0 0 0 0 0 0 -2.3558 -0.8083 0.9609 N 0 0 0 0 0 0 -4.5342 -2.0869 1.4097 C 0 0 0 0 0 0 -4.8939 -1.4943 2.4234 O 0 0 0 0 0 0 -5.2094 -3.1033 0.8329 N 0 0 0 0 0 0 -6.0662 -3.3999 1.2699 H 0 0 0 0 0 0 -4.7533 -3.7479 -0.3410 C 0 0 0 0 0 0 -3.6610 -3.4537 -0.9954 N 0 0 0 0 0 0 -5.8232 -5.0791 -0.9293 S 0 0 0 0 0 0 0.9758 -0.8136 -0.1266 N 0 0 0 0 0 0 1.3334 -1.7998 0.7112 C 0 0 0 0 0 0 0.6945 -2.1212 1.7134 O 0 0 0 0 0 0 2.5869 -2.5345 0.3311 C 0 0 0 0 0 0 3.6886 -1.8589 -0.2457 C 0 0 0 0 0 0 4.8610 -2.5647 -0.5815 C 0 0 0 0 0 0 4.9477 -3.9486 -0.3359 C 0 0 0 0 0 0 3.8611 -4.6253 0.2508 C 0 0 0 0 0 0 2.6898 -3.9190 0.5876 C 0 0 0 0 0 0 6.0623 -4.6184 -0.6552 N 0 0 0 0 0 0 -4.2359 7.0838 0.3215 H 0 0 0 0 0 0 -1.5763 6.3968 0.3205 H 0 0 0 0 0 0 -5.5493 4.6687 0.1259 H 0 0 0 0 0 0 -0.3196 3.8963 0.1784 H 0 0 0 0 0 0 -2.3553 1.6641 -0.0595 H 0 0 0 0 0 0 0.7659 1.7379 -0.0513 H 0 0 0 0 0 0 -5.0761 -5.4056 -1.9886 H 0 0 0 0 0 0 1.5669 -0.6428 -0.9215 H 0 0 0 0 0 0 3.6532 -0.7948 -0.4245 H 0 0 0 0 0 0 5.6914 -2.0334 -1.0234 H 0 0 0 0 0 0 3.9131 -5.6857 0.4498 H 0 0 0 0 0 0 1.8608 -4.4430 1.0428 H 0 0 0 0 0 0 6.1808 -5.5861 -0.3925 H 0 0 0 0 0 0 6.8915 -4.1381 -0.9720 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 13 1 0 0 0 12 15 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 31 44 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M END > ZINC01617699 > -40.8535 > 0.000108563 > 1 > ZINC01617699-434 $$$$ ZINC01617699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.6465 6.1762 0.0025 C 0 0 0 0 0 0 -2.2876 5.7598 -0.0654 C 0 0 0 0 0 0 -2.2964 4.3928 -0.0197 C 0 0 0 0 0 0 -3.5786 3.9372 0.0709 O 0 0 0 0 0 0 -4.3866 5.0314 0.0849 C 0 0 0 0 0 0 -1.2543 3.4176 -0.0472 C 0 0 0 0 0 0 -1.3789 2.0812 0.0185 C 0 0 0 0 0 0 -0.2425 1.1776 -0.0203 C 0 0 0 0 0 0 -0.3148 -0.1698 0.0247 C 0 0 0 0 0 0 -1.5661 -0.9218 0.1991 C 0 0 0 0 0 0 -1.9819 -1.8756 -0.6506 N 0 0 0 0 0 0 -1.4346 -2.1919 -1.4452 H 0 0 0 0 0 0 -3.1828 -2.3400 -0.1578 C 0 0 0 0 0 0 -3.4473 -1.6400 0.9773 C 0 0 0 0 0 0 -2.4143 -0.7315 1.2156 N 0 0 0 0 0 0 -4.7138 -1.9497 1.7308 C 0 0 0 0 0 0 -4.9852 -1.3344 2.7607 O 0 0 0 0 0 0 -5.5415 -2.9617 1.1954 N 0 0 0 0 0 0 -3.7895 -3.8219 -1.4917 H 0 0 0 0 0 0 -5.1746 -3.5642 0.0964 C 0 0 0 0 0 0 -4.0199 -3.3242 -0.6459 N 0 0 0 0 0 0 -6.2432 -4.8598 -0.5815 S 0 0 0 0 0 0 0.8725 -0.9090 0.0248 N 0 0 0 0 0 0 1.2114 -1.8982 -0.8170 C 0 0 0 0 0 0 0.4958 -2.3068 -1.7339 O 0 0 0 0 0 0 2.5401 -2.5395 -0.5386 C 0 0 0 0 0 0 3.6421 -1.7771 -0.0830 C 0 0 0 0 0 0 4.8847 -2.3952 0.1606 C 0 0 0 0 0 0 5.0415 -3.7773 -0.0580 C 0 0 0 0 0 0 3.9548 -4.5399 -0.5269 C 0 0 0 0 0 0 2.7129 -3.9217 -0.7712 C 0 0 0 0 0 0 6.2222 -4.3637 0.1748 N 0 0 0 0 0 0 -4.0344 7.1844 -0.0058 H 0 0 0 0 0 0 -1.4095 6.3844 -0.1371 H 0 0 0 0 0 0 -5.4440 4.8208 0.1576 H 0 0 0 0 0 0 -0.2602 3.8308 -0.1320 H 0 0 0 0 0 0 -2.3769 1.6734 0.1061 H 0 0 0 0 0 0 0.7362 1.6279 -0.0993 H 0 0 0 0 0 0 -5.5124 -5.1761 -1.6504 H 0 0 0 0 0 0 1.5498 -0.6592 0.7263 H 0 0 0 0 0 0 3.5548 -0.7121 0.0725 H 0 0 0 0 0 0 5.7146 -1.7983 0.5103 H 0 0 0 0 0 0 4.0620 -5.6000 -0.7055 H 0 0 0 0 0 0 1.8868 -4.5149 -1.1374 H 0 0 0 0 0 0 6.3748 -5.3418 -0.0248 H 0 0 0 0 0 0 7.0333 -3.8330 0.4572 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 31 44 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M END > ZINC01617699 > -2.38256 > 6.3216e-05 > 1 > ZINC01617699-435 $$$$ ZINC01617699 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.9139 6.0271 -0.3184 C 0 0 0 0 0 0 -2.5411 5.6762 -0.4488 C 0 0 0 0 0 0 -2.4647 4.3251 -0.2513 C 0 0 0 0 0 0 -3.7068 3.8173 -0.0065 O 0 0 0 0 0 0 -4.5760 4.8632 -0.0503 C 0 0 0 0 0 0 -1.3721 3.4066 -0.2561 C 0 0 0 0 0 0 -1.4169 2.0824 -0.0335 C 0 0 0 0 0 0 -0.2385 1.2339 -0.0608 C 0 0 0 0 0 0 -0.2424 -0.1062 0.0962 C 0 0 0 0 0 0 -1.4474 -0.9174 0.2842 C 0 0 0 0 0 0 -2.4271 -0.9390 -0.6351 N 0 0 0 0 0 0 -2.4063 -0.4522 -1.5137 H 0 0 0 0 0 0 -3.3730 -1.8323 -0.1812 C 0 0 0 0 0 0 -2.8525 -2.2824 1.0576 C 0 0 0 0 0 0 -1.6327 -1.6970 1.3538 N 0 0 0 0 0 0 -3.6492 -3.2190 1.7399 C 0 0 0 0 0 0 -3.2317 -3.7104 2.9376 O 0 0 0 0 0 0 -4.8166 -3.6093 1.1906 N 0 0 0 0 0 0 -2.3901 -3.3185 3.1253 H 0 0 0 0 0 0 -5.1741 -3.0949 0.0111 C 0 0 0 0 0 0 -4.5424 -2.2053 -0.7606 N 0 0 0 0 0 0 -6.7500 -3.6800 -0.6414 S 0 0 0 0 0 0 0.9618 -0.8135 0.0732 N 0 0 0 0 0 0 1.1823 -1.9753 -0.5643 C 0 0 0 0 0 0 0.3614 -2.5354 -1.2902 O 0 0 0 0 0 0 2.5266 -2.5929 -0.3080 C 0 0 0 0 0 0 3.6882 -1.7957 -0.1725 C 0 0 0 0 0 0 4.9420 -2.3967 0.0559 C 0 0 0 0 0 0 5.0490 -3.7983 0.1412 C 0 0 0 0 0 0 3.9004 -4.5988 -0.0081 C 0 0 0 0 0 0 2.6474 -3.9978 -0.2379 C 0 0 0 0 0 0 6.2406 -4.3682 0.3591 N 0 0 0 0 0 0 -4.3611 7.0065 -0.4085 H 0 0 0 0 0 0 -1.7105 6.3332 -0.6609 H 0 0 0 0 0 0 -5.6115 4.6104 0.1284 H 0 0 0 0 0 0 -0.4126 3.8559 -0.4673 H 0 0 0 0 0 0 -2.3822 1.6458 0.1829 H 0 0 0 0 0 0 0.7147 1.7203 -0.2102 H 0 0 0 0 0 0 -6.6680 -2.9753 -1.7716 H 0 0 0 0 0 0 1.7184 -0.4437 0.6219 H 0 0 0 0 0 0 3.6361 -0.7206 -0.2552 H 0 0 0 0 0 0 5.8183 -1.7734 0.1594 H 0 0 0 0 0 0 3.9667 -5.6756 0.0493 H 0 0 0 0 0 0 1.7710 -4.6198 -0.3580 H 0 0 0 0 0 0 6.3527 -5.3709 0.3138 H 0 0 0 0 0 0 7.0921 -3.8263 0.3493 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 31 44 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M END > ZINC01617699 > -93.9122 > 7.89253e-05 > 1 > ZINC01617699-436 $$$$ ZINC01619259 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.0401 4.1105 0.3731 C 0 0 0 0 0 0 3.6620 4.3170 -0.3024 C 0 0 2 0 0 0 3.8465 3.9431 -1.7135 N 0 0 0 0 0 0 3.1247 4.5631 -2.5869 C 0 0 0 0 0 0 2.2730 5.6391 -2.3421 N 0 0 0 0 0 0 2.3427 6.1828 -1.1723 C 0 0 0 0 0 0 3.1859 5.7244 -0.1469 N 0 0 0 0 0 0 3.4275 6.3832 1.0140 C 0 0 0 0 0 0 4.5326 7.2571 1.1053 C 0 0 0 0 0 0 4.7987 7.9475 2.3036 C 0 0 0 0 0 0 3.9568 7.7730 3.4188 C 0 0 0 0 0 0 2.8463 6.9113 3.3324 C 0 0 0 0 0 0 2.5814 6.2206 2.1339 C 0 0 0 0 0 0 1.5675 7.2845 -0.8900 N 0 0 0 0 0 0 3.2163 4.1460 -3.8827 N 0 0 0 0 0 0 2.6123 3.3450 0.3178 C 0 0 0 0 0 0 2.8942 1.8378 0.1467 C 0 0 0 0 0 0 1.7851 0.9647 0.7498 C 0 0 0 0 0 0 2.0710 -0.5143 0.5764 C 0 0 0 0 0 0 1.6477 -1.1854 -0.5884 C 0 0 0 0 0 0 1.9176 -2.5575 -0.7543 C 0 0 0 0 0 0 2.6158 -3.2727 0.2442 C 0 0 0 0 0 0 3.0394 -2.5971 1.4069 C 0 0 0 0 0 0 2.7696 -1.2249 1.5730 C 0 0 0 0 0 0 2.8914 -4.5849 0.1184 N 0 0 0 0 0 0 2.5410 -5.4446 -1.0009 C 0 0 0 0 0 0 3.0253 -6.8800 -0.7873 C 0 0 0 0 0 0 2.5071 -7.9813 -2.3606 Br 0 0 0 0 0 0 5.4492 3.1212 0.1693 H 0 0 0 0 0 0 5.7688 4.8311 0.0009 H 0 0 0 0 0 0 4.9869 4.2201 1.4566 H 0 0 0 0 0 0 5.1775 7.3954 0.2491 H 0 0 0 0 0 0 5.6482 8.6120 2.3647 H 0 0 0 0 0 0 4.1600 8.3037 4.3379 H 0 0 0 0 0 0 2.1945 6.7826 4.1842 H 0 0 0 0 0 0 1.7178 5.5753 2.0704 H 0 0 0 0 0 0 0.9551 7.6994 -1.5740 H 0 0 0 0 0 0 1.6149 7.7887 -0.0182 H 0 0 0 0 0 0 3.8226 3.3997 -4.1733 H 0 0 0 0 0 0 2.7020 4.6009 -4.6165 H 0 0 0 0 0 0 1.6310 3.5599 -0.1087 H 0 0 0 0 0 0 2.5203 3.5475 1.3839 H 0 0 0 0 0 0 3.8423 1.5781 0.6160 H 0 0 0 0 0 0 2.9964 1.5947 -0.9113 H 0 0 0 0 0 0 0.8277 1.1989 0.2820 H 0 0 0 0 0 0 1.6679 1.1846 1.8118 H 0 0 0 0 0 0 1.1164 -0.6497 -1.3616 H 0 0 0 0 0 0 1.5811 -3.0447 -1.6568 H 0 0 0 0 0 0 3.5761 -3.1218 2.1832 H 0 0 0 0 0 0 3.1038 -0.7205 2.4677 H 0 0 0 0 0 0 3.3938 -5.0127 0.8815 H 0 0 0 0 0 0 1.4579 -5.4377 -1.1346 H 0 0 0 0 0 0 2.9790 -5.0409 -1.9153 H 0 0 0 0 0 0 4.1104 -6.9337 -0.6935 H 0 0 0 0 0 0 2.5727 -7.3352 0.0942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC01619259 > 2_S_7_3_16_1 > -54.6646 > 8.36823e-05 > 1 > 2_S_7_3_16_1 > 2_S_7_3_16_1 > ZINC01619259-437 $$$$ ZINC01636084 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -1.1896 -1.2952 -0.3925 C 0 0 0 0 0 0 -0.3956 -0.1622 -0.6823 C 0 0 0 0 0 0 0.9955 -0.2941 -0.5682 C 0 0 0 0 0 0 1.5770 -1.4835 -0.1865 C 0 0 0 0 0 0 0.8085 -2.6213 0.1057 C 0 0 0 0 0 0 -0.6043 -2.5275 0.0051 C 0 0 0 0 0 0 -1.5087 -3.6658 0.2575 C 0 0 0 0 0 0 -1.2701 -4.9877 0.1403 C 0 0 0 0 0 0 -0.0176 -5.6576 -0.3747 C 0 0 0 0 0 0 -0.3130 -7.0577 -0.5937 N 0 0 0 0 0 0 -1.5178 -7.5497 -0.1567 C 0 0 0 0 0 0 -1.7900 -8.8047 -0.2402 N 0 0 0 0 0 0 -2.9704 -9.2062 0.2018 N 0 0 0 0 0 0 -3.3486 -10.5389 0.1537 C 0 0 0 0 0 0 -4.5320 -10.9655 0.5865 N 0 0 0 0 0 0 -4.7089 -12.3502 0.4479 C 0 0 0 0 0 0 -3.6057 -12.9535 -0.1120 C 0 0 0 0 0 0 -2.3288 -11.8248 -0.4766 S 0 0 0 0 0 0 -5.9658 -12.9780 0.8843 C 0 0 0 0 0 0 -6.0807 -14.3877 0.9403 C 0 0 0 0 0 0 -7.2832 -14.9961 1.3526 C 0 0 0 0 0 0 -8.3778 -14.1919 1.7103 C 0 0 0 0 0 0 -8.2819 -12.7935 1.6605 C 0 0 0 0 0 0 -7.0808 -12.1852 1.2486 C 0 0 0 0 0 0 -9.3752 -12.0551 2.0185 O 0 0 0 0 0 0 -9.5586 -14.7265 2.1140 O 0 0 0 0 0 0 -2.5248 -6.1750 0.4942 S 0 0 0 0 0 0 2.9260 -1.3392 -0.1515 O 0 0 0 0 0 0 3.1796 -0.0094 -0.5271 C 0 0 0 0 0 0 1.9591 0.6354 -0.7874 O 0 0 0 0 0 0 -2.2632 -1.2141 -0.4834 H 0 0 0 0 0 0 -0.8406 0.7741 -0.9842 H 0 0 0 0 0 0 1.3078 -3.5215 0.4206 H 0 0 0 0 0 0 -2.4881 -3.3854 0.6183 H 0 0 0 0 0 0 0.3134 -5.1888 -1.3024 H 0 0 0 0 0 0 0.7801 -5.5831 0.3639 H 0 0 0 0 0 0 0.4012 -7.6576 -0.9765 H 0 0 0 0 0 0 -3.6402 -8.5595 0.5917 H 0 0 0 0 0 0 -3.4615 -13.9968 -0.3396 H 0 0 0 0 0 0 -5.2466 -15.0179 0.6731 H 0 0 0 0 0 0 -7.3670 -16.0721 1.3959 H 0 0 0 0 0 0 -7.0087 -11.1088 1.2080 H 0 0 0 0 0 0 -9.2215 -11.1240 1.9619 H 0 0 0 0 0 0 -10.1207 -13.9813 2.2942 H 0 0 0 0 0 0 3.7005 0.5061 0.2807 H 0 0 0 0 0 0 3.8001 0.0060 -1.4239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01636084 > -19.3666 > 7.16185e-05 > 1 > ZINC01636084-438 $$$$ ZINC01656014 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.4021 1.4942 3.3455 C 0 0 0 0 0 0 -1.2159 1.0140 2.7633 C 0 0 0 0 0 0 -1.1151 0.9124 1.3641 C 0 0 0 0 0 0 -2.1927 1.2878 0.5383 C 0 0 0 0 0 0 -3.3993 1.7755 1.1182 C 0 0 0 0 0 0 -3.4838 1.8712 2.5265 C 0 0 0 0 0 0 -4.5863 2.1940 0.3416 C 0 0 0 0 0 0 -4.6299 2.1678 -0.9428 N 0 0 0 0 0 0 -5.7740 2.5730 -1.5417 N 0 0 0 0 0 0 -5.9579 2.5984 -2.8701 C 0 0 0 0 0 0 -5.0954 2.2551 -3.6756 O 0 0 0 0 0 0 -7.3117 3.1005 -3.3780 C 0 0 0 0 0 0 -8.6733 2.9862 -2.1668 S 0 0 0 0 0 0 -10.0132 3.7508 -3.1435 C 0 0 0 0 0 0 -11.3789 3.7714 -2.4525 C 0 0 0 0 0 0 -12.2298 4.5825 -2.8111 O 0 0 0 0 0 0 -11.5853 2.8725 -1.4786 N 0 0 0 0 0 0 -12.7421 2.7589 -0.7853 N 0 0 0 0 0 0 -12.8072 1.8521 0.1236 C 0 0 0 0 0 0 -14.0101 1.6255 0.9538 C 0 0 0 0 0 0 -13.9487 0.5820 1.9061 C 0 0 0 0 0 0 -15.0467 0.2954 2.7400 C 0 0 0 0 0 0 -16.2260 1.0530 2.6316 C 0 0 0 0 0 0 -16.3039 2.0946 1.6897 C 0 0 0 0 0 0 -15.2099 2.3871 0.8519 C 0 0 0 0 0 0 -15.3593 3.4131 -0.0382 O 0 0 0 0 0 0 -2.0213 1.1611 -0.8114 O 0 0 0 0 0 0 -2.4816 1.5737 4.4204 H 0 0 0 0 0 0 -0.3822 0.7233 3.3862 H 0 0 0 0 0 0 -0.2032 0.5434 0.9167 H 0 0 0 0 0 0 -4.3853 2.2380 2.9956 H 0 0 0 0 0 0 -5.4558 2.5387 0.9039 H 0 0 0 0 0 0 -6.5356 2.8572 -0.9417 H 0 0 0 0 0 0 -7.1915 4.1388 -3.6882 H 0 0 0 0 0 0 -7.5791 2.5315 -4.2691 H 0 0 0 0 0 0 -9.7346 4.7763 -3.3886 H 0 0 0 0 0 0 -10.1210 3.2165 -4.0877 H 0 0 0 0 0 0 -10.8321 2.2471 -1.2290 H 0 0 0 0 0 0 -11.9451 1.2084 0.3060 H 0 0 0 0 0 0 -13.0528 -0.0134 2.0065 H 0 0 0 0 0 0 -14.9848 -0.5058 3.4627 H 0 0 0 0 0 0 -17.0721 0.8379 3.2684 H 0 0 0 0 0 0 -17.2104 2.6767 1.6063 H 0 0 0 0 0 0 -14.5779 3.5383 -0.5691 H 0 0 0 0 0 0 -2.7927 1.4431 -1.2946 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01656014 > 30.3203 > 0.000112226 > 1 > ZINC01656014-439 $$$$ ZINC01662942 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.5987 0.2983 0.1860 C 0 0 0 0 0 0 9.3340 -1.1315 0.5632 C 0 0 0 0 0 0 8.0854 -1.8017 0.7310 C 0 0 0 0 0 0 8.4413 -3.0791 1.0813 C 0 0 0 0 0 0 9.8284 -3.1316 1.0813 N 0 0 0 0 0 0 10.3640 -1.9292 0.7855 N 0 0 0 0 0 0 10.6882 -4.2208 1.3617 C 0 0 0 0 0 0 11.7746 -4.0481 2.2461 C 0 0 0 0 0 0 12.6356 -5.1258 2.5329 C 0 0 0 0 0 0 12.4182 -6.3802 1.9304 C 0 0 0 0 0 0 11.3438 -6.5547 1.0364 C 0 0 0 0 0 0 10.4826 -5.4768 0.7500 C 0 0 0 0 0 0 7.5840 -4.2582 1.4301 C 0 0 0 0 0 0 6.7195 -1.2644 0.5771 C 0 0 0 0 0 0 6.4555 -0.0628 0.2715 N 0 0 0 0 0 0 5.0585 0.1880 0.1906 N 0 0 0 0 0 0 4.8047 1.4478 0.0236 C 0 0 0 0 0 0 3.4977 1.9493 -0.0831 N 0 0 0 0 0 0 3.4263 3.3365 -0.2374 C 0 0 0 0 0 0 4.6321 3.9327 -0.2657 C 0 0 0 0 0 0 5.9880 2.8355 -0.1019 S 0 0 0 0 0 0 4.9375 5.3613 -0.4311 C 0 0 0 0 0 0 4.1085 6.2503 -0.6057 O 0 0 0 0 0 0 6.2277 5.6859 -0.3847 N 0 0 0 0 0 0 2.2399 4.0440 -0.3686 N 0 0 0 0 0 0 2.3636 1.2174 0.0372 C 0 0 0 0 0 0 2.0033 0.2900 -0.9657 C 0 0 0 0 0 0 0.8251 -0.4721 -0.8422 C 0 0 0 0 0 0 -0.0006 -0.3154 0.2877 C 0 0 0 0 0 0 0.3550 0.6012 1.2958 C 0 0 0 0 0 0 1.5336 1.3625 1.1720 C 0 0 0 0 0 0 9.1613 0.9787 0.9162 H 0 0 0 0 0 0 10.6666 0.5107 0.1301 H 0 0 0 0 0 0 9.1622 0.5297 -0.7854 H 0 0 0 0 0 0 11.9439 -3.0830 2.7020 H 0 0 0 0 0 0 13.4645 -4.9865 3.2116 H 0 0 0 0 0 0 13.0810 -7.2056 2.1476 H 0 0 0 0 0 0 11.1844 -7.5135 0.5648 H 0 0 0 0 0 0 9.6724 -5.6128 0.0496 H 0 0 0 0 0 0 7.3703 -4.8561 0.5445 H 0 0 0 0 0 0 8.0699 -4.8983 2.1666 H 0 0 0 0 0 0 6.6339 -3.9428 1.8603 H 0 0 0 0 0 0 5.9119 -1.9838 0.7456 H 0 0 0 0 0 0 6.9221 4.9704 -0.2426 H 0 0 0 0 0 0 6.4755 6.6556 -0.4943 H 0 0 0 0 0 0 1.3482 3.5833 -0.4821 H 0 0 0 0 0 0 2.2666 5.0419 -0.5586 H 0 0 0 0 0 0 2.6377 0.1610 -1.8309 H 0 0 0 0 0 0 0.5587 -1.1797 -1.6137 H 0 0 0 0 0 0 -0.9030 -0.9021 0.3836 H 0 0 0 0 0 0 -0.2733 0.7187 2.1666 H 0 0 0 0 0 0 1.8052 2.0620 1.9497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01662942 > 25.7133 > 8.34335e-05 > 1 > ZINC01662942-440 $$$$ ZINC01681393 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.2609 1.5495 0.0187 C 0 0 0 0 0 0 1.5042 2.9333 -0.0310 C 0 0 0 0 0 0 0.4232 3.8323 -0.0695 C 0 0 0 0 0 0 -0.9037 3.3594 -0.0587 C 0 0 0 0 0 0 -1.1610 1.9589 -0.0084 C 0 0 0 0 0 0 -0.0627 1.0691 0.0298 C 0 0 0 0 0 0 -2.5138 1.3613 0.0069 C 0 0 0 0 0 0 -3.5903 2.0630 -0.0245 N 0 0 0 0 0 0 -4.7742 1.4073 -0.0061 N 0 0 0 0 0 0 -5.9633 2.0265 -0.0347 C 0 0 0 0 0 0 -6.0810 3.2506 -0.0809 O 0 0 0 0 0 0 -7.1972 1.1196 -0.0071 C 0 0 0 0 0 0 -8.5283 1.8935 0.0340 C 0 0 0 0 0 0 -9.7509 0.9627 0.0704 C 0 0 0 0 0 0 -11.0820 1.7366 0.1115 C 0 0 0 0 0 0 -12.3159 0.8297 0.1393 C 0 0 0 0 0 0 -12.1982 -0.3944 0.1863 O 0 0 0 0 0 0 -13.5050 1.4489 0.1097 N 0 0 0 0 0 0 -14.6889 0.7932 0.1281 N 0 0 0 0 0 0 -15.7654 1.4949 0.0957 C 0 0 0 0 0 0 -17.1182 0.8973 0.1110 C 0 0 0 0 0 0 -18.2164 1.7871 0.0713 C 0 0 0 0 0 0 -19.5401 1.3067 0.0823 C 0 0 0 0 0 0 -19.7834 -0.0771 0.1333 C 0 0 0 0 0 0 -18.7024 -0.9760 0.1733 C 0 0 0 0 0 0 -17.3756 -0.5031 0.1626 C 0 0 0 0 0 0 -16.3780 -1.4362 0.2034 O 0 0 0 0 0 0 -1.9013 4.2925 -0.0980 O 0 0 0 0 0 0 2.0899 0.8568 0.0483 H 0 0 0 0 0 0 2.5175 3.3083 -0.0398 H 0 0 0 0 0 0 0.6101 4.8959 -0.1077 H 0 0 0 0 0 0 -0.2260 0.0018 0.0683 H 0 0 0 0 0 0 -2.5797 0.2728 0.0468 H 0 0 0 0 0 0 -4.7314 0.4005 0.0313 H 0 0 0 0 0 0 -7.1723 0.4792 -0.8893 H 0 0 0 0 0 0 -7.1267 0.4675 0.8640 H 0 0 0 0 0 0 -8.5404 2.5472 0.9079 H 0 0 0 0 0 0 -8.5937 2.5482 -0.8368 H 0 0 0 0 0 0 -9.7388 0.3090 -0.8034 H 0 0 0 0 0 0 -9.6855 0.3081 0.9413 H 0 0 0 0 0 0 -11.1069 2.3770 0.9937 H 0 0 0 0 0 0 -11.1525 2.3886 -0.7596 H 0 0 0 0 0 0 -13.5478 2.4557 0.0716 H 0 0 0 0 0 0 -15.6995 2.5834 0.0549 H 0 0 0 0 0 0 -18.0531 2.8544 0.0318 H 0 0 0 0 0 0 -20.3691 1.9994 0.0515 H 0 0 0 0 0 0 -20.7968 -0.4520 0.1420 H 0 0 0 0 0 0 -18.8894 -2.0395 0.2125 H 0 0 0 0 0 0 -15.5142 -1.0330 0.1928 H 0 0 0 0 0 0 -2.7651 3.8893 -0.0875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01681393 > 22.2804 > 0.000123212 > 1 > ZINC01681393-441 $$$$ ZINC01681708 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -9.4840 5.9570 -0.9428 C 0 0 0 0 0 0 -9.3038 4.8112 -1.7375 C 0 0 0 0 0 0 -8.0916 4.0950 -1.6771 C 0 0 0 0 0 0 -7.0326 4.5010 -0.8263 C 0 0 0 0 0 0 -7.2403 5.6597 -0.0361 C 0 0 0 0 0 0 -8.4494 6.3815 -0.0907 C 0 0 0 0 0 0 -5.7537 3.7421 -0.7648 C 0 0 0 0 0 0 -5.6989 2.5841 -1.4406 N 0 0 0 0 0 0 -4.5440 1.9339 -1.3695 C 0 0 0 0 0 0 -3.4192 2.3655 -0.6449 C 0 0 0 0 0 0 -3.6040 3.6116 0.0328 C 0 0 0 0 0 0 -4.7637 4.2790 -0.0373 N 0 0 0 0 0 0 -2.5866 4.1311 0.7605 N 0 0 0 0 0 0 -1.4442 3.4303 0.8088 C 0 0 0 0 0 0 -1.2751 2.1869 0.1406 C 0 0 0 0 0 0 -2.2678 1.6561 -0.5950 N 0 0 0 0 0 0 -0.0376 1.3784 0.1840 C 0 0 0 0 0 0 0.5649 0.9204 -1.0062 C 0 0 0 0 0 0 1.7444 0.1516 -0.9761 C 0 0 0 0 0 0 2.3654 -0.1927 0.2493 C 0 0 0 0 0 0 1.7510 0.2623 1.4415 C 0 0 0 0 0 0 0.5714 1.0308 1.4079 C 0 0 0 0 0 0 3.5086 -0.9340 0.2804 N 0 0 0 0 0 0 4.1979 -1.4379 -0.9119 C 0 0 0 0 0 0 5.0596 -0.3562 -1.5862 C 0 0 0 0 0 0 6.2716 -0.1907 -0.8760 O 0 0 0 0 0 0 4.2010 -1.3324 1.5102 C 0 0 0 0 0 0 3.5386 -2.5480 2.1815 C 0 0 0 0 0 0 3.9247 -3.7362 1.5186 O 0 0 0 0 0 0 -0.4640 4.0039 1.5221 N 0 0 0 0 0 0 -4.5032 0.7836 -2.0527 N 0 0 0 0 0 0 -10.4122 6.5085 -0.9869 H 0 0 0 0 0 0 -10.0941 4.4794 -2.3952 H 0 0 0 0 0 0 -7.9753 3.2186 -2.2980 H 0 0 0 0 0 0 -6.4590 6.0043 0.6261 H 0 0 0 0 0 0 -8.5799 7.2612 0.5228 H 0 0 0 0 0 0 0.1139 1.1624 -1.9576 H 0 0 0 0 0 0 2.1539 -0.1632 -1.9222 H 0 0 0 0 0 0 2.1637 0.0306 2.4100 H 0 0 0 0 0 0 0.1253 1.3532 2.3378 H 0 0 0 0 0 0 4.8143 -2.3068 -0.6727 H 0 0 0 0 0 0 3.4592 -1.8211 -1.6154 H 0 0 0 0 0 0 5.3030 -0.6640 -2.6038 H 0 0 0 0 0 0 4.5291 0.5940 -1.6562 H 0 0 0 0 0 0 6.7350 0.5507 -1.2330 H 0 0 0 0 0 0 5.2550 -1.5429 1.3181 H 0 0 0 0 0 0 4.2196 -0.4880 2.1987 H 0 0 0 0 0 0 3.8666 -2.6180 3.2193 H 0 0 0 0 0 0 2.4519 -2.4571 2.1935 H 0 0 0 0 0 0 3.4026 -4.4513 1.8469 H 0 0 0 0 0 0 0.4822 3.6543 1.4639 H 0 0 0 0 0 0 -0.5836 4.9490 1.8558 H 0 0 0 0 0 0 -3.7078 0.1783 -1.9058 H 0 0 0 0 0 0 -5.3551 0.3767 -2.4022 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01681708 > -1.6706 > 7.29566e-05 > 1 > ZINC01681708-442 $$$$ ZINC01691837 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.8386 1.9927 1.2832 C 0 0 0 0 0 0 -1.0064 3.3773 1.0837 C 0 0 0 0 0 0 -0.4693 4.0048 -0.0647 C 0 0 0 0 0 0 0.2363 3.2249 -1.0067 C 0 0 0 0 0 0 0.4042 1.8414 -0.8073 C 0 0 0 0 0 0 -0.1334 1.2232 0.3384 C 0 0 0 0 0 0 1.0897 1.1094 -1.7310 O 0 0 0 0 0 0 -0.6271 5.4477 -0.3026 C 0 0 0 0 0 0 -1.2506 6.2120 0.5214 N 0 0 0 0 0 0 -1.3403 7.5263 0.2075 N 0 0 0 0 0 0 -1.9821 8.4321 0.9605 C 0 0 0 0 0 0 -2.5562 8.1607 2.0135 O 0 0 0 0 0 0 -1.9732 9.8760 0.4588 C 0 0 0 0 0 0 -3.3869 10.3673 0.0989 C 0 0 0 0 0 0 -3.4254 11.8653 -0.2535 C 0 0 0 0 0 0 -4.8009 12.2960 -0.7627 C 0 0 0 0 0 0 -5.2258 11.8360 -1.8210 O 0 0 0 0 0 0 -5.4757 13.1774 -0.0097 N 0 0 0 0 0 0 -6.6993 13.6617 -0.3295 N 0 0 0 0 0 0 -7.2452 14.4825 0.4951 C 0 0 0 0 0 0 -8.5713 15.0702 0.2510 C 0 0 0 0 0 0 -9.3238 14.7540 -0.9044 C 0 0 0 0 0 0 -10.5915 15.3333 -1.1096 C 0 0 0 0 0 0 -11.1186 16.2330 -0.1638 C 0 0 0 0 0 0 -10.3749 16.5525 0.9889 C 0 0 0 0 0 0 -9.1082 15.9734 1.1941 C 0 0 0 0 0 0 -10.8721 17.4223 1.9138 O 0 0 0 0 0 0 -1.2531 1.5229 2.1632 H 0 0 0 0 0 0 -1.5513 3.9551 1.8182 H 0 0 0 0 0 0 0.6549 3.6823 -1.8915 H 0 0 0 0 0 0 -0.0126 0.1627 0.5043 H 0 0 0 0 0 0 1.1490 0.1897 -1.5225 H 0 0 0 0 0 0 -0.1932 5.8614 -1.2146 H 0 0 0 0 0 0 -0.9023 7.8088 -0.6550 H 0 0 0 0 0 0 -1.5564 10.4942 1.2545 H 0 0 0 0 0 0 -1.3069 9.9786 -0.3982 H 0 0 0 0 0 0 -3.7681 9.7800 -0.7390 H 0 0 0 0 0 0 -4.0679 10.1773 0.9311 H 0 0 0 0 0 0 -3.1322 12.4650 0.6086 H 0 0 0 0 0 0 -2.7046 12.0798 -1.0431 H 0 0 0 0 0 0 -5.0801 13.5049 0.8574 H 0 0 0 0 0 0 -6.7263 14.7662 1.4123 H 0 0 0 0 0 0 -8.9324 14.0639 -1.6399 H 0 0 0 0 0 0 -11.1584 15.0848 -1.9951 H 0 0 0 0 0 0 -12.0919 16.6695 -0.3341 H 0 0 0 0 0 0 -8.5519 16.2295 2.0842 H 0 0 0 0 0 0 -11.7294 17.7578 1.7011 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01691837 > 9.5319 > 8.92016e-05 > 1 > ZINC01691837-443 $$$$ ZINC01694535 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.7771 2.5888 -0.1074 C 0 0 0 0 0 0 0.9297 1.5627 0.3475 C 0 0 0 0 0 0 -0.1075 1.8585 1.2509 C 0 0 0 0 0 0 -0.3024 3.1805 1.7083 C 0 0 0 0 0 0 0.5547 4.2220 1.2588 C 0 0 0 0 0 0 1.5906 3.9098 0.3438 C 0 0 0 0 0 0 0.3512 5.5489 1.7258 C 0 0 0 0 0 0 -0.6966 5.8228 2.6327 C 0 0 0 0 0 0 -1.5438 4.7889 3.0717 C 0 0 0 0 0 0 -1.3466 3.4786 2.6116 C 0 0 0 0 0 0 -2.2069 2.5350 3.0838 O 0 0 0 0 0 0 -2.5678 5.0207 3.9505 O 0 0 0 0 0 0 1.1638 6.5563 1.3421 N 0 0 0 0 0 0 0.9537 7.7451 0.7483 C 0 0 0 0 0 0 -0.3252 8.1253 0.2884 C 0 0 0 0 0 0 -0.5142 9.3754 -0.3294 C 0 0 0 0 0 0 0.5756 10.2501 -0.5023 C 0 0 0 0 0 0 1.8665 9.8698 -0.0657 C 0 0 0 0 0 0 2.0420 8.6213 0.5691 C 0 0 0 0 0 0 3.0419 10.7839 -0.2281 C 0 0 0 0 0 0 3.9807 10.7852 0.5652 O 0 0 0 0 0 0 3.0435 11.5568 -1.3217 N 0 0 0 0 0 0 4.1624 12.4103 -1.7058 C 0 0 0 0 0 0 4.3583 13.5923 -0.7307 C 0 0 0 0 0 0 5.7948 15.5643 -0.2208 C 0 0 0 0 0 0 6.8071 16.4774 -0.9236 C 0 0 0 0 0 0 6.4276 16.5316 -2.2895 O 0 0 0 0 0 0 2.5691 2.3618 -0.8063 H 0 0 0 0 0 0 1.0701 0.5483 0.0024 H 0 0 0 0 0 0 -0.7581 1.0663 1.5940 H 0 0 0 0 0 0 2.2470 4.6792 -0.0319 H 0 0 0 0 0 0 -0.8382 6.8306 2.9926 H 0 0 0 0 0 0 -2.7969 3.0004 3.6658 H 0 0 0 0 0 0 -2.6152 5.9174 4.2458 H 0 0 0 0 0 0 2.1321 6.2708 1.3350 H 0 0 0 0 0 0 -1.1705 7.4620 0.4020 H 0 0 0 0 0 0 -1.5004 9.6590 -0.6681 H 0 0 0 0 0 0 0.4016 11.2111 -0.9633 H 0 0 0 0 0 0 3.0250 8.3419 0.9223 H 0 0 0 0 0 0 2.2703 11.4355 -1.9613 H 0 0 0 0 0 0 5.0640 11.7950 -1.7516 H 0 0 0 0 0 0 3.9813 12.7743 -2.7183 H 0 0 0 0 0 0 3.4745 14.2327 -0.7471 H 0 0 0 0 0 0 4.4744 13.2431 0.2963 H 0 0 0 0 0 0 4.8591 16.1106 -0.0852 H 0 0 0 0 0 0 6.1433 15.2690 0.7707 H 0 0 0 0 0 0 6.8040 17.4763 -0.4817 H 0 0 0 0 0 0 7.8239 16.0876 -0.8411 H 0 0 0 0 0 0 6.9152 17.2293 -2.7204 H 0 0 0 0 0 0 5.5537 14.3861 -1.0765 N 0 3 0 0 0 0 5.4721 14.7971 -2.0033 H 0 0 0 0 0 0 6.3765 13.8019 -1.0710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 M CHG 1 50 1 M END > ZINC01694535 > -13.3535 > 9.79208e-05 > 1 > ZINC01694535-444 $$$$ ZINC01694556 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -8.3682 6.1935 2.0647 C 0 0 0 0 0 0 -7.6962 5.8184 0.7329 C 0 0 1 0 0 0 -7.5438 6.7305 0.1559 H 0 0 0 0 0 0 -6.2848 5.2481 0.9637 C 0 0 0 0 0 0 -5.5041 5.8019 1.7380 O 0 0 0 0 0 0 -5.9385 4.1455 0.2903 N 0 0 0 0 0 0 -4.6771 3.5769 0.4455 N 0 0 0 0 0 0 -4.2336 2.4826 -0.2797 C 0 0 0 0 0 0 -4.9731 1.8577 -1.2157 C 0 0 0 0 0 0 -2.8446 2.0805 0.0198 C 0 0 0 0 0 0 -2.3322 2.1712 1.3294 C 0 0 0 0 0 0 -1.0087 1.7664 1.5711 C 0 0 0 0 0 0 -0.1954 1.2940 0.6089 N 0 0 0 0 0 0 -0.6846 1.2034 -0.6413 C 0 0 0 0 0 0 -1.9946 1.5775 -0.9833 C 0 0 0 0 0 0 -8.7866 4.7184 -0.2404 S 0 0 0 0 0 0 -9.8832 5.9316 -1.0600 C 0 0 1 0 0 0 -10.0417 6.7577 -0.3667 H 0 0 0 0 0 0 -9.2125 6.4848 -2.3290 C 0 0 0 0 0 0 -11.2906 5.3879 -1.3670 C 0 0 0 0 0 0 -12.0717 6.0309 -2.0687 O 0 0 0 0 0 0 -11.6337 4.2080 -0.8386 N 0 0 0 0 0 0 -12.8899 3.6553 -1.0731 N 0 0 0 0 0 0 -13.2844 2.4152 -0.5969 C 0 0 0 0 0 0 -12.4930 1.6118 0.1391 C 0 0 0 0 0 0 -14.6436 2.0124 -1.0104 C 0 0 0 0 0 0 -15.6782 2.9633 -1.1175 C 0 0 0 0 0 0 -16.9591 2.5336 -1.5030 C 0 0 0 0 0 0 -17.2532 1.2503 -1.7804 N 0 0 0 0 0 0 -16.2672 0.3408 -1.6748 C 0 0 0 0 0 0 -14.9561 0.6691 -1.2922 C 0 0 0 0 0 0 -8.5353 5.3112 2.6834 H 0 0 0 0 0 0 -7.7508 6.8853 2.6399 H 0 0 0 0 0 0 -9.3313 6.6772 1.9068 H 0 0 0 0 0 0 -6.5809 3.6760 -0.3320 H 0 0 0 0 0 0 -4.0468 4.0660 1.0742 H 0 0 0 0 0 0 -5.9796 2.1606 -1.4572 H 0 0 0 0 0 0 -4.5780 1.0143 -1.7630 H 0 0 0 0 0 0 -2.9387 2.5216 2.1509 H 0 0 0 0 0 0 -0.5934 1.8195 2.5666 H 0 0 0 0 0 0 -0.0103 0.8219 -1.3938 H 0 0 0 0 0 0 -2.3251 1.4904 -2.0070 H 0 0 0 0 0 0 -9.8333 7.2441 -2.8072 H 0 0 0 0 0 0 -8.2520 6.9481 -2.1069 H 0 0 0 0 0 0 -9.0406 5.6940 -3.0598 H 0 0 0 0 0 0 -10.9924 3.6689 -0.2742 H 0 0 0 0 0 0 -13.4957 4.1836 -1.6940 H 0 0 0 0 0 0 -12.8430 0.6476 0.4779 H 0 0 0 0 0 0 -11.4908 1.8887 0.4253 H 0 0 0 0 0 0 -15.5143 4.0055 -0.8886 H 0 0 0 0 0 0 -17.7712 3.2407 -1.5865 H 0 0 0 0 0 0 -16.5308 -0.6812 -1.9038 H 0 0 0 0 0 0 -14.2064 -0.1051 -1.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01694556 > 2_S_16_4_1_3 > 17_S_16_20_19_18 > -95.1852 > 9.22251e-05 > 1 > 2_S_16_4_1_3 > 17_S_16_20_19_18 > 2_S_16_4_1_3 > 17_S_16_20_19_18 > ZINC01694556-445 $$$$ ZINC01701929 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.3367 2.1261 -2.3410 C 0 0 0 0 0 0 -2.6255 2.2302 -0.8255 C 0 0 0 0 0 0 -1.9542 3.4566 -0.3729 N 0 0 0 0 0 0 -1.4914 3.4662 0.8332 C 0 0 0 0 0 0 -1.4689 2.3920 1.7212 N 0 0 0 0 0 0 -1.7851 1.2336 1.2450 C 0 0 0 0 0 0 -2.1760 1.0145 -0.0859 N 0 0 0 0 0 0 -2.3443 -0.2031 -0.6593 C 0 0 0 0 0 0 -3.5805 -0.8781 -0.5766 C 0 0 0 0 0 0 -3.7391 -2.1389 -1.1805 C 0 0 0 0 0 0 -2.6650 -2.7350 -1.8691 C 0 0 0 0 0 0 -1.4147 -2.0732 -1.9552 C 0 0 0 0 0 0 -1.2702 -0.8119 -1.3435 C 0 0 0 0 0 0 -0.3101 -2.5809 -2.6045 O 0 0 0 0 0 0 -0.4188 -3.8502 -3.2321 C 0 0 0 0 0 0 0.9283 -4.1898 -3.8788 C 0 0 0 0 0 0 0.9162 -5.5487 -4.5870 C 0 0 0 0 0 0 2.1991 -5.7738 -5.1532 O 0 0 0 0 0 0 2.4134 -6.9467 -5.8434 C 0 0 0 0 0 0 1.4355 -7.9556 -6.0300 C 0 0 0 0 0 0 1.7458 -9.1246 -6.7517 C 0 0 0 0 0 0 3.0325 -9.3004 -7.2944 C 0 0 0 0 0 0 4.0094 -8.3037 -7.1140 C 0 0 0 0 0 0 3.6970 -7.1361 -6.3923 C 0 0 0 0 0 0 3.3261 -10.4122 -7.9800 N 0 0 0 0 0 0 -1.7293 0.1283 2.0635 N 0 0 0 0 0 0 -0.9498 4.6341 1.2851 N 0 0 0 0 0 0 -4.1428 2.4498 -0.6248 C 0 0 0 0 0 0 -2.8844 1.3087 -2.8108 H 0 0 0 0 0 0 -2.6227 3.0403 -2.8621 H 0 0 0 0 0 0 -1.2744 1.9654 -2.5283 H 0 0 0 0 0 0 -4.4050 -0.4328 -0.0390 H 0 0 0 0 0 0 -4.6877 -2.6511 -1.1133 H 0 0 0 0 0 0 -2.8259 -3.7022 -2.3196 H 0 0 0 0 0 0 -0.3200 -0.3007 -1.4012 H 0 0 0 0 0 0 -0.6781 -4.6135 -2.4966 H 0 0 0 0 0 0 -1.1991 -3.8284 -3.9946 H 0 0 0 0 0 0 1.1932 -3.4107 -4.5943 H 0 0 0 0 0 0 1.7076 -4.1855 -3.1162 H 0 0 0 0 0 0 0.6768 -6.3361 -3.8704 H 0 0 0 0 0 0 0.1539 -5.5512 -5.3678 H 0 0 0 0 0 0 0.4385 -7.8591 -5.6304 H 0 0 0 0 0 0 0.9863 -9.8810 -6.8829 H 0 0 0 0 0 0 5.0015 -8.4215 -7.5237 H 0 0 0 0 0 0 4.4505 -6.3746 -6.2569 H 0 0 0 0 0 0 4.2476 -10.5719 -8.3607 H 0 0 0 0 0 0 2.6525 -11.1534 -8.1062 H 0 0 0 0 0 0 -1.9049 -0.8109 1.7430 H 0 0 0 0 0 0 -1.4280 0.1874 3.0230 H 0 0 0 0 0 0 -0.8875 5.4610 0.7184 H 0 0 0 0 0 0 -0.5495 4.7033 2.2042 H 0 0 0 0 0 0 -4.4019 2.5091 0.4331 H 0 0 0 0 0 0 -4.4740 3.3770 -1.0936 H 0 0 0 0 0 0 -4.7299 1.6444 -1.0637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC01701929 > -53.0129 > 6.60864e-05 > 1 > ZINC01701929-446 $$$$ ZINC01708141 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.8174 -6.3006 -3.1423 C 0 0 0 0 0 0 8.8612 -6.3067 -1.6118 C 0 0 0 0 0 0 8.5991 -4.9984 -1.1316 O 0 0 0 0 0 0 8.6071 -4.7676 0.1944 C 0 0 0 0 0 0 8.7952 -5.6432 1.0391 O 0 0 0 0 0 0 8.3471 -3.3385 0.5400 C 0 0 0 0 0 0 8.4158 -2.9310 1.8913 C 0 0 0 0 0 0 8.1878 -1.5886 2.2512 C 0 0 0 0 0 0 7.8802 -0.6300 1.2664 C 0 0 0 0 0 0 7.8079 -1.0293 -0.0859 C 0 0 0 0 0 0 8.0417 -2.3709 -0.4466 C 0 0 0 0 0 0 7.6304 0.6375 1.6502 N 0 0 0 0 0 0 7.3717 1.8014 0.7971 C 0 0 0 0 0 0 5.9279 1.8780 0.3307 C 0 0 0 0 0 0 5.3665 2.8909 -0.3557 C 0 0 0 0 0 0 4.0209 2.8415 -0.7129 N 0 0 0 0 0 0 3.2525 1.7686 -0.3861 C 0 0 0 0 0 0 1.8908 1.6883 -0.7449 C 0 0 0 0 0 0 1.1474 0.5417 -0.3844 C 0 0 0 0 0 0 3.0649 -0.4374 0.6640 C 0 0 0 0 0 0 3.8476 0.6923 0.3374 C 0 0 0 0 0 0 5.1507 0.7918 0.6824 N 0 0 0 0 0 0 3.5616 -1.4990 1.3207 N 0 0 0 0 0 0 -0.2274 0.4323 -0.7309 N 0 0 0 0 0 0 -1.0630 -0.6377 -0.4498 C 0 0 0 0 0 0 -0.7487 -1.6706 0.1451 O 0 0 0 0 0 0 -2.2752 -0.3636 -0.9345 O 0 0 0 0 0 0 -3.3205 -1.3112 -0.7724 C 0 0 0 0 0 0 -4.6007 -0.7644 -1.4093 C 0 0 0 0 0 0 7.8394 -5.9869 -3.5075 H 0 0 0 0 0 0 9.5652 -5.6220 -3.5535 H 0 0 0 0 0 0 9.0182 -7.2961 -3.5387 H 0 0 0 0 0 0 9.8412 -6.6392 -1.2657 H 0 0 0 0 0 0 8.1201 -7.0030 -1.2162 H 0 0 0 0 0 0 8.6598 -3.6507 2.6613 H 0 0 0 0 0 0 8.2574 -1.3086 3.2929 H 0 0 0 0 0 0 7.5798 -0.3152 -0.8637 H 0 0 0 0 0 0 7.9924 -2.6443 -1.4912 H 0 0 0 0 0 0 7.9296 0.8792 2.5876 H 0 0 0 0 0 0 8.0393 1.7978 -0.0666 H 0 0 0 0 0 0 7.6040 2.7070 1.3604 H 0 0 0 0 0 0 5.9021 3.7806 -0.6626 H 0 0 0 0 0 0 3.6258 3.6188 -1.2216 H 0 0 0 0 0 0 1.4282 2.4980 -1.2901 H 0 0 0 0 0 0 5.6717 0.1168 1.2276 H 0 0 0 0 0 0 3.0235 -2.3321 1.5075 H 0 0 0 0 0 0 4.5471 -1.5539 1.5374 H 0 0 0 0 0 0 -0.6813 1.1837 -1.2304 H 0 0 0 0 0 0 -3.0411 -2.2560 -1.2413 H 0 0 0 0 0 0 -3.4825 -1.5075 0.2886 H 0 0 0 0 0 0 -4.9057 0.1713 -0.9403 H 0 0 0 0 0 0 -4.4631 -0.5794 -2.4748 H 0 0 0 0 0 0 -5.4208 -1.4742 -1.2986 H 0 0 0 0 0 0 1.7686 -0.4544 0.2942 N 0 3 0 0 0 0 1.1658 -1.2594 0.5198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 24 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 54 2 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01708141 > 0.133789 > 8.21934e-05 > 1 > ZINC01708141-447 $$$$ ZINC01713262 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.9380 11.4424 -0.8325 C 0 0 0 0 0 0 1.4642 10.0212 -0.6171 C 0 0 0 0 0 0 0.3653 9.1371 -0.4393 O 0 0 0 0 0 0 0.5978 7.8344 -0.2366 C 0 0 0 0 0 0 1.7146 7.3194 -0.1866 O 0 0 0 0 0 0 -0.6219 7.1901 -0.0955 N 0 0 0 0 0 0 -0.8337 5.7951 0.1257 C 0 0 0 0 0 0 -2.1511 5.2950 0.2628 C 0 0 0 0 0 0 -2.3821 3.9091 0.4471 C 0 0 0 0 0 0 -1.2571 3.0540 0.5112 C 0 0 0 0 0 0 0.0484 3.5903 0.3895 C 0 0 0 0 0 0 1.1931 2.7870 0.4470 N 0 0 0 0 0 0 1.0415 1.5230 0.6099 C 0 0 0 0 0 0 -0.3057 0.8257 0.7450 C 0 0 0 0 0 0 -0.4160 -0.3842 0.8924 O 0 0 0 0 0 0 -1.3680 1.6500 0.6858 N 0 0 0 0 0 0 -2.2748 1.2228 0.7613 H 0 0 0 0 0 0 -3.6280 3.3918 0.5535 N 0 0 0 0 0 0 -4.9283 4.0375 0.4383 C 0 0 0 0 0 0 -5.1014 4.8972 -0.8098 C 0 0 0 0 0 0 -4.5545 4.5043 -2.0530 C 0 0 0 0 0 0 -4.7022 5.3266 -3.1867 C 0 0 0 0 0 0 -5.4023 6.5438 -3.0869 C 0 0 0 0 0 0 -5.9607 6.9351 -1.8552 C 0 0 0 0 0 0 -5.8124 6.1132 -0.7211 C 0 0 0 0 0 0 -6.0416 3.0151 0.5727 C 0 0 0 0 0 0 -6.1127 1.9117 -0.3073 C 0 0 0 0 0 0 -7.1379 0.9564 -0.1670 C 0 0 0 0 0 0 -8.0963 1.0972 0.8542 C 0 0 0 0 0 0 -8.0314 2.1948 1.7334 C 0 0 0 0 0 0 -7.0071 3.1515 1.5933 C 0 0 0 0 0 0 0.3038 11.5008 -1.7174 H 0 0 0 0 0 0 0.3574 11.7848 0.0243 H 0 0 0 0 0 0 1.7636 12.1412 -0.9719 H 0 0 0 0 0 0 2.1135 9.9901 0.2596 H 0 0 0 0 0 0 2.0602 9.7074 -1.4758 H 0 0 0 0 0 0 -1.4187 7.8027 -0.1749 H 0 0 0 0 0 0 -2.9894 5.9730 0.2081 H 0 0 0 0 0 0 1.9331 0.8920 0.6556 H 0 0 0 0 0 0 -3.7276 2.4142 0.7819 H 0 0 0 0 0 0 -5.0067 4.7068 1.2969 H 0 0 0 0 0 0 -4.0302 3.5644 -2.1464 H 0 0 0 0 0 0 -4.2956 5.0165 -4.1394 H 0 0 0 0 0 0 -5.5318 7.1666 -3.9614 H 0 0 0 0 0 0 -6.5202 7.8580 -1.7871 H 0 0 0 0 0 0 -6.2632 6.4150 0.2141 H 0 0 0 0 0 0 -5.3910 1.7987 -1.1027 H 0 0 0 0 0 0 -7.1958 0.1171 -0.8460 H 0 0 0 0 0 0 -8.8855 0.3658 0.9600 H 0 0 0 0 0 0 -8.7717 2.3022 2.5139 H 0 0 0 0 0 0 -6.9726 3.9883 2.2757 H 0 0 0 0 0 0 0.1946 4.9121 0.2042 N 0 3 0 0 0 0 1.1562 5.2725 0.1106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 52 2 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01713262 > 26.8039 > 8.81983e-05 > 1 > ZINC01713262-448 $$$$ ZINC01713262 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.9641 11.4560 -0.8402 C 0 0 0 0 0 0 1.4826 10.0278 -0.6549 C 0 0 0 0 0 0 0.3810 9.1529 -0.4495 O 0 0 0 0 0 0 0.6059 7.8467 -0.2662 C 0 0 0 0 0 0 1.7172 7.3174 -0.2570 O 0 0 0 0 0 0 -0.6144 7.2123 -0.0912 N 0 0 0 0 0 0 -0.8272 5.8160 0.1244 C 0 0 0 0 0 0 -2.1398 5.3237 0.2987 C 0 0 0 0 0 0 -2.3643 3.9376 0.4758 C 0 0 0 0 0 0 -1.2602 3.0524 0.5033 C 0 0 0 0 0 0 0.0445 3.6009 0.3415 C 0 0 0 0 0 0 1.1593 2.8434 0.3517 N 0 0 0 0 0 0 0.9780 1.5136 0.5245 C 0 0 0 0 0 0 -0.3107 0.9504 0.6836 C 0 0 0 0 0 0 -0.4701 -0.3877 0.8524 O 0 0 0 0 0 0 -1.4223 1.7170 0.6725 N 0 0 0 0 0 0 0.3356 -0.8829 0.8618 H 0 0 0 0 0 0 -3.6031 3.4159 0.6118 N 0 0 0 0 0 0 -4.9265 4.0133 0.5056 C 0 0 0 0 0 0 -5.1022 4.9177 -0.7087 C 0 0 0 0 0 0 -4.6271 4.5240 -1.9800 C 0 0 0 0 0 0 -4.7680 5.3816 -3.0881 C 0 0 0 0 0 0 -5.3897 6.6353 -2.9330 C 0 0 0 0 0 0 -5.8772 7.0279 -1.6718 C 0 0 0 0 0 0 -5.7358 6.1705 -0.5632 C 0 0 0 0 0 0 -6.0224 2.9634 0.5720 C 0 0 0 0 0 0 -5.9215 1.7635 -0.1688 C 0 0 0 0 0 0 -6.9427 0.7962 -0.0968 C 0 0 0 0 0 0 -8.0715 1.0225 0.7132 C 0 0 0 0 0 0 -8.1807 2.2176 1.4489 C 0 0 0 0 0 0 -7.1599 3.1856 1.3777 C 0 0 0 0 0 0 0.3021 11.5291 -1.7034 H 0 0 0 0 0 0 0.4150 11.7962 0.0381 H 0 0 0 0 0 0 1.7917 12.1480 -1.0001 H 0 0 0 0 0 0 2.1596 9.9822 0.1998 H 0 0 0 0 0 0 2.0471 9.7164 -1.5355 H 0 0 0 0 0 0 -1.4090 7.8321 -0.1388 H 0 0 0 0 0 0 -2.9819 5.9995 0.2788 H 0 0 0 0 0 0 1.8662 0.8986 0.5336 H 0 0 0 0 0 0 -3.6100 2.4114 0.7720 H 0 0 0 0 0 0 -5.0395 4.6377 1.3935 H 0 0 0 0 0 0 -4.1665 3.5550 -2.1102 H 0 0 0 0 0 0 -4.4186 5.0700 -4.0627 H 0 0 0 0 0 0 -5.5163 7.2851 -3.7881 H 0 0 0 0 0 0 -6.3793 7.9792 -1.5615 H 0 0 0 0 0 0 -6.1322 6.4735 0.3958 H 0 0 0 0 0 0 -5.0670 1.5800 -0.8033 H 0 0 0 0 0 0 -6.8638 -0.1194 -0.6658 H 0 0 0 0 0 0 -8.8560 0.2808 0.7668 H 0 0 0 0 0 0 -9.0507 2.3909 2.0666 H 0 0 0 0 0 0 -7.2595 4.0993 1.9451 H 0 0 0 0 0 0 0.1938 4.9244 0.1623 N 0 3 0 0 0 0 1.1568 5.2675 0.0421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 52 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 39 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01713262 > 27.0367 > 6.66261e-05 > 1 > ZINC01713262-449 $$$$ ZINC01719602 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9589 1.3044 -1.0519 C 0 0 0 0 0 0 -3.2089 1.2546 0.2995 C 0 0 0 0 0 0 -3.1312 2.6458 0.7655 N 0 0 0 0 0 0 -2.0980 2.9760 1.4676 C 0 0 0 0 0 0 -0.9909 2.1732 1.7384 N 0 0 0 0 0 0 -0.9050 1.0577 1.0932 C 0 0 0 0 0 0 -1.8680 0.6112 0.1736 N 0 0 0 0 0 0 -1.7192 -0.4444 -0.6635 C 0 0 0 0 0 0 -1.1811 -0.2436 -1.9513 C 0 0 0 0 0 0 -1.0264 -1.3257 -2.8387 C 0 0 0 0 0 0 -1.4070 -2.6331 -2.4469 C 0 0 0 0 0 0 -1.9376 -2.8300 -1.1529 C 0 0 0 0 0 0 -2.0908 -1.7464 -0.2681 C 0 0 0 0 0 0 -2.4035 -4.4130 -0.6413 Cl 0 0 0 0 0 0 -1.2890 -3.7432 -3.2545 O 0 0 0 0 0 0 -0.7676 -3.5804 -4.5724 C 0 0 0 0 0 0 -0.7415 -4.9372 -5.2815 C 0 0 0 0 0 0 -0.3305 -5.0003 -6.4378 O 0 0 0 0 0 0 -1.1857 -5.9796 -4.5577 N 0 0 0 0 0 0 -1.3041 -7.3577 -4.8852 C 0 0 0 0 0 0 -1.8497 -8.2029 -3.8946 C 0 0 0 0 0 0 -2.0022 -9.5825 -4.1327 C 0 0 0 0 0 0 -1.6087 -10.1321 -5.3668 C 0 0 0 0 0 0 -1.0624 -9.2992 -6.3609 C 0 0 0 0 0 0 -0.9092 -7.9190 -6.1246 C 0 0 0 0 0 0 0.1913 0.2481 1.2884 N 0 0 0 0 0 0 -2.0688 4.2395 1.9817 N 0 0 0 0 0 0 -4.0808 0.4863 1.3201 C 0 0 0 0 0 0 -4.1779 0.3097 -1.4407 H 0 0 0 0 0 0 -4.9135 1.8230 -0.9547 H 0 0 0 0 0 0 -3.3774 1.8369 -1.8052 H 0 0 0 0 0 0 -0.8868 0.7505 -2.2578 H 0 0 0 0 0 0 -0.6122 -1.1224 -3.8142 H 0 0 0 0 0 0 -2.4857 -1.9211 0.7214 H 0 0 0 0 0 0 -1.3892 -2.8969 -5.1528 H 0 0 0 0 0 0 0.2488 -3.1854 -4.5401 H 0 0 0 0 0 0 -1.4844 -5.7108 -3.6303 H 0 0 0 0 0 0 -2.1579 -7.8002 -2.9404 H 0 0 0 0 0 0 -2.4214 -10.2193 -3.3674 H 0 0 0 0 0 0 -1.7249 -11.1905 -5.5511 H 0 0 0 0 0 0 -0.7584 -9.7173 -7.3095 H 0 0 0 0 0 0 -0.4848 -7.3170 -6.9131 H 0 0 0 0 0 0 0.3469 -0.6217 0.8052 H 0 0 0 0 0 0 0.9324 0.5017 1.9229 H 0 0 0 0 0 0 -2.8052 4.9064 1.8335 H 0 0 0 0 0 0 -1.2888 4.5660 2.5251 H 0 0 0 0 0 0 -3.5859 0.4039 2.2887 H 0 0 0 0 0 0 -5.0337 0.9904 1.4847 H 0 0 0 0 0 0 -4.3107 -0.5225 0.9804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01719602 > -44.7429 > 9.4592e-05 > 1 > ZINC01719602-450 $$$$ ZINC01723658 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.8954 5.3930 2.6659 C 0 0 0 0 0 0 -2.4490 5.8679 1.3023 C 0 0 0 0 0 0 -3.8501 6.2362 1.5460 N 0 0 0 0 0 0 -4.6857 6.0567 0.5772 C 0 0 0 0 0 0 -4.4151 5.4478 -0.6472 N 0 0 0 0 0 0 -3.2735 4.8559 -0.7668 C 0 0 0 0 0 0 -2.2977 4.8273 0.2429 N 0 0 0 0 0 0 -1.1730 4.0707 0.2207 C 0 0 0 0 0 0 0.0092 4.5465 -0.3835 C 0 0 0 0 0 0 1.1730 3.7542 -0.3957 C 0 0 0 0 0 0 1.1739 2.4662 0.1971 C 0 0 0 0 0 0 -0.0166 1.9928 0.7942 C 0 0 0 0 0 0 -1.1786 2.7869 0.8025 C 0 0 0 0 0 0 -0.0657 0.4295 1.5262 Cl 0 0 0 0 0 0 2.2750 1.6364 0.2249 O 0 0 0 0 0 0 3.4908 2.0912 -0.3622 C 0 0 0 0 0 0 4.5887 1.0179 -0.2251 C 0 0 0 0 0 0 4.2859 -0.0721 0.2636 O 0 0 0 0 0 0 5.8498 1.3132 -0.6493 N 0 0 0 0 0 0 6.1798 2.6577 -1.1425 C 0 0 0 0 0 0 6.9306 0.3795 -0.5380 C 0 0 0 0 0 0 8.1715 0.7980 -0.0005 C 0 0 0 0 0 0 9.2520 -0.1006 0.0928 C 0 0 0 0 0 0 9.1072 -1.4271 -0.3540 C 0 0 0 0 0 0 7.8802 -1.8543 -0.8945 C 0 0 0 0 0 0 6.7994 -0.9566 -0.9889 C 0 0 0 0 0 0 -2.9773 4.1924 -1.9361 N 0 0 0 0 0 0 -5.9674 6.4827 0.7700 N 0 0 0 0 0 0 -1.7100 7.1628 0.8923 C 0 0 0 0 0 0 -0.8227 5.2007 2.6333 H 0 0 0 0 0 0 -2.0590 6.1421 3.4415 H 0 0 0 0 0 0 -2.3884 4.4769 2.9932 H 0 0 0 0 0 0 0.0204 5.5207 -0.8506 H 0 0 0 0 0 0 2.0514 4.1614 -0.8705 H 0 0 0 0 0 0 -2.0804 2.4084 1.2613 H 0 0 0 0 0 0 3.3314 2.2968 -1.4214 H 0 0 0 0 0 0 3.8155 3.0051 0.1368 H 0 0 0 0 0 0 6.1858 3.3789 -0.3244 H 0 0 0 0 0 0 7.1634 2.6824 -1.6131 H 0 0 0 0 0 0 5.4794 2.9960 -1.9064 H 0 0 0 0 0 0 8.3025 1.8087 0.3574 H 0 0 0 0 0 0 10.1924 0.2270 0.5115 H 0 0 0 0 0 0 9.9348 -2.1178 -0.2794 H 0 0 0 0 0 0 7.7644 -2.8729 -1.2352 H 0 0 0 0 0 0 5.8655 -1.3053 -1.4070 H 0 0 0 0 0 0 -2.1367 3.6574 -2.0834 H 0 0 0 0 0 0 -3.6371 4.1356 -2.6959 H 0 0 0 0 0 0 -6.6742 6.3501 0.0678 H 0 0 0 0 0 0 -6.2786 6.9059 1.6262 H 0 0 0 0 0 0 -2.0526 7.5296 -0.0762 H 0 0 0 0 0 0 -1.8755 7.9594 1.6184 H 0 0 0 0 0 0 -0.6335 7.0118 0.8264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01723658 > -11.3683 > 8.56337e-05 > 1 > ZINC01723658-451 $$$$ ZINC01723937 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.3216 4.9799 2.0344 C 0 0 0 0 0 0 0.7378 5.6234 0.7552 C 0 0 0 0 0 0 0.4482 7.0211 1.1051 N 0 0 0 0 0 0 -0.5536 7.5820 0.5124 C 0 0 0 0 0 0 -1.4588 6.9642 -0.3492 N 0 0 0 0 0 0 -1.3966 5.6767 -0.4364 C 0 0 0 0 0 0 -0.4630 4.8905 0.2578 N 0 0 0 0 0 0 -0.4911 3.5378 0.3415 C 0 0 0 0 0 0 0.1480 2.7344 -0.6261 C 0 0 0 0 0 0 0.1102 1.3314 -0.5197 C 0 0 0 0 0 0 -0.5651 0.7056 0.5464 C 0 0 0 0 0 0 -1.2127 1.5138 1.5134 C 0 0 0 0 0 0 -1.1755 2.9175 1.4072 C 0 0 0 0 0 0 -0.5485 -0.6711 0.5681 O 0 0 0 0 0 0 -1.2213 -1.3410 1.6266 C 0 0 0 0 0 0 -1.1253 -2.8523 1.5078 C 0 0 0 0 0 0 -1.3071 -3.6574 2.6508 C 0 0 0 0 0 0 -1.2260 -5.0594 2.5509 C 0 0 0 0 0 0 -0.9768 -5.6648 1.3038 C 0 0 0 0 0 0 -0.8182 -4.8699 0.1439 C 0 0 0 0 0 0 -0.8829 -3.4639 0.2588 C 0 0 0 0 0 0 -0.5428 -5.4951 -1.1935 C 0 0 0 0 0 0 0.1759 -4.9261 -2.0126 O 0 0 0 0 0 0 -1.2101 -6.6401 -1.4156 N 0 0 0 0 0 0 -1.1756 -7.5052 -2.5429 C 0 0 0 0 0 0 -2.2155 -8.4527 -2.6630 C 0 0 0 0 0 0 -2.2400 -9.3559 -3.7434 C 0 0 0 0 0 0 -1.2193 -9.3247 -4.7117 C 0 0 0 0 0 0 -0.1726 -8.3912 -4.5954 C 0 0 0 0 0 0 -0.1463 -7.4871 -3.5158 C 0 0 0 0 0 0 -2.2947 5.0078 -1.2370 N 0 0 0 0 0 0 -0.7672 8.9059 0.7641 N 0 0 0 0 0 0 1.8388 5.6502 -0.3304 C 0 0 0 0 0 0 1.6803 3.9652 1.8590 H 0 0 0 0 0 0 2.1673 5.5535 2.4150 H 0 0 0 0 0 0 0.5755 4.9368 2.8284 H 0 0 0 0 0 0 0.6595 3.1923 -1.4596 H 0 0 0 0 0 0 0.6024 0.7247 -1.2657 H 0 0 0 0 0 0 -1.7466 1.0847 2.3467 H 0 0 0 0 0 0 -1.6744 3.5267 2.1471 H 0 0 0 0 0 0 -0.7922 -1.0393 2.5836 H 0 0 0 0 0 0 -2.2787 -1.0720 1.6285 H 0 0 0 0 0 0 -1.4986 -3.1995 3.6106 H 0 0 0 0 0 0 -1.3479 -5.6699 3.4341 H 0 0 0 0 0 0 -0.8946 -6.7410 1.2510 H 0 0 0 0 0 0 -0.7443 -2.8524 -0.6228 H 0 0 0 0 0 0 -1.8539 -6.8888 -0.6837 H 0 0 0 0 0 0 -3.0094 -8.4928 -1.9316 H 0 0 0 0 0 0 -3.0432 -10.0732 -3.8301 H 0 0 0 0 0 0 -1.2372 -10.0167 -5.5416 H 0 0 0 0 0 0 0.6152 -8.3668 -5.3343 H 0 0 0 0 0 0 0.6784 -6.7927 -3.4535 H 0 0 0 0 0 0 -2.3171 4.0045 -1.3322 H 0 0 0 0 0 0 -3.0063 5.4883 -1.7638 H 0 0 0 0 0 0 -1.5368 9.3997 0.3471 H 0 0 0 0 0 0 -0.1869 9.4439 1.3825 H 0 0 0 0 0 0 1.4702 6.0763 -1.2645 H 0 0 0 0 0 0 2.6926 6.2501 -0.0137 H 0 0 0 0 0 0 2.2159 4.6523 -0.5495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01723937 > -38.4812 > 0.000114116 > 1 > ZINC01723937-452 $$$$ ZINC01725900 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.2367 13.9824 -1.6254 C 0 0 0 0 0 0 2.8135 13.4239 -1.7089 C 0 0 0 0 0 0 2.8460 12.0280 -1.4684 O 0 0 0 0 0 0 1.6968 11.3253 -1.4933 C 0 0 0 0 0 0 0.5959 11.8316 -1.7168 O 0 0 0 0 0 0 1.8961 9.8714 -1.2222 C 0 0 0 0 0 0 0.7769 9.0085 -1.2164 C 0 0 0 0 0 0 0.9315 7.6313 -0.9640 C 0 0 0 0 0 0 2.2083 7.0931 -0.7127 C 0 0 0 0 0 0 3.3318 7.9468 -0.7163 C 0 0 0 0 0 0 3.1771 9.3243 -0.9689 C 0 0 0 0 0 0 2.3245 5.7770 -0.4754 N 0 0 0 0 0 0 3.5194 4.9925 -0.1945 C 0 0 0 0 0 0 3.2179 3.5122 0.0176 C 0 0 0 0 0 0 1.9399 3.1299 -0.0793 N 0 0 0 0 0 0 1.6985 1.8108 0.1126 C 0 0 0 0 0 0 2.7571 0.9011 0.3997 C 0 0 0 0 0 0 2.4962 -0.4058 0.5880 N 0 0 0 0 0 0 1.2489 -0.8032 0.4945 C 0 0 0 0 0 0 0.1822 -0.0788 0.2441 N 0 0 0 0 0 0 0.4171 1.2306 0.0500 C 0 0 0 0 0 0 -1.0221 2.2082 -0.2929 S 0 0 0 0 0 0 -2.4215 1.0588 -0.3669 C 0 0 0 0 0 0 -3.6922 1.8249 -0.6799 C 0 0 0 0 0 0 -4.4744 2.3577 0.3663 C 0 0 0 0 0 0 -5.6522 3.0735 0.0752 C 0 0 0 0 0 0 -6.0500 3.2616 -1.2626 C 0 0 0 0 0 0 -5.2683 2.7361 -2.3097 C 0 0 0 0 0 0 -4.0905 2.0202 -2.0192 C 0 0 0 0 0 0 1.0351 -2.1268 0.6818 N 0 0 0 0 0 0 4.0171 1.4076 0.4746 N 0 0 0 0 0 0 4.2559 2.7154 0.2843 N 0 0 0 0 0 0 4.2424 15.0572 -1.8068 H 0 0 0 0 0 0 4.6693 13.8070 -0.6402 H 0 0 0 0 0 0 4.8853 13.5146 -2.3664 H 0 0 0 0 0 0 2.3890 13.6202 -2.6947 H 0 0 0 0 0 0 2.1734 13.9120 -0.9723 H 0 0 0 0 0 0 -0.2120 9.4015 -1.4070 H 0 0 0 0 0 0 0.0585 6.9945 -0.9657 H 0 0 0 0 0 0 4.3221 7.5613 -0.5269 H 0 0 0 0 0 0 4.0556 9.9529 -0.9652 H 0 0 0 0 0 0 1.5032 5.1765 -0.4781 H 0 0 0 0 0 0 4.0092 5.3791 0.6997 H 0 0 0 0 0 0 4.2233 5.0887 -1.0217 H 0 0 0 0 0 0 -2.2351 0.3042 -1.1319 H 0 0 0 0 0 0 -2.5182 0.5371 0.5858 H 0 0 0 0 0 0 -4.1706 2.2232 1.3944 H 0 0 0 0 0 0 -6.2486 3.4815 0.8783 H 0 0 0 0 0 0 -6.9521 3.8127 -1.4858 H 0 0 0 0 0 0 -5.5703 2.8852 -3.3363 H 0 0 0 0 0 0 -3.4912 1.6259 -2.8272 H 0 0 0 0 0 0 0.0896 -2.4423 0.8200 H 0 0 0 0 0 0 1.7960 -2.6737 1.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 32 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC01725900 > -90.5784 > 8.53387e-05 > 1 > ZINC01725900-453 $$$$ ZINC01730023 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.9153 10.8947 -2.6294 C 0 0 0 0 0 0 -6.6976 11.4770 -1.3648 C 0 0 0 0 0 0 -6.2825 10.6562 -0.2937 C 0 0 0 0 0 0 -6.0957 9.3220 -0.4765 N 0 3 0 0 0 0 -6.3002 8.7399 -1.6871 C 0 0 0 0 0 0 -6.7155 9.5097 -2.7955 C 0 0 0 0 0 0 -5.6683 8.4765 0.6591 C 0 0 0 0 0 0 -6.7788 7.5698 1.1971 C 0 0 0 0 0 0 -8.0791 8.0969 1.3965 C 0 0 0 0 0 0 -9.1381 7.2940 1.8822 C 0 0 0 0 0 0 -8.8776 5.9392 2.1764 C 0 0 0 0 0 0 -7.5864 5.4072 2.0059 C 0 0 0 0 0 0 -6.5257 6.2128 1.5424 C 0 0 0 0 0 0 -5.2946 5.6109 1.4108 O 0 0 0 0 0 0 -4.3119 5.8683 2.3137 C 0 0 0 0 0 0 -4.2902 6.8833 3.0109 O 0 0 0 0 0 0 -3.2541 4.8119 2.3641 C 0 0 0 0 0 0 -2.1544 4.9793 3.2393 C 0 0 0 0 0 0 -1.1483 3.9967 3.3337 C 0 0 0 0 0 0 -1.2415 2.8243 2.5550 C 0 0 0 0 0 0 -2.3188 2.6507 1.6630 C 0 0 0 0 0 0 -3.3226 3.6377 1.5735 C 0 0 0 0 0 0 -0.2160 1.8087 2.6217 N 0 0 0 0 0 0 0.2387 1.2787 3.7769 C 0 0 0 0 0 0 0.0259 1.1749 5.8361 H 0 0 0 0 0 0 1.2639 0.4254 3.7434 N 0 0 0 0 0 0 -10.4897 7.8639 2.0693 N 0 3 0 0 0 0 -11.3613 7.1426 2.5370 O 0 0 0 0 0 0 -10.6612 9.0313 1.7339 O 0 5 0 0 0 0 -7.2371 11.5063 -3.4653 H 0 0 0 0 0 0 -6.8533 12.5417 -1.2247 H 0 0 0 0 0 0 -6.1064 11.0428 0.7002 H 0 0 0 0 0 0 -6.1364 7.6731 -1.7411 H 0 0 0 0 0 0 -6.8856 9.0514 -3.7638 H 0 0 0 0 0 0 -5.3014 9.1211 1.4591 H 0 0 0 0 0 0 -4.8155 7.8997 0.3011 H 0 0 0 0 0 0 -8.2936 9.1354 1.1864 H 0 0 0 0 0 0 -9.6726 5.3035 2.5438 H 0 0 0 0 0 0 -7.4123 4.3679 2.2489 H 0 0 0 0 0 0 -2.0758 5.8724 3.8462 H 0 0 0 0 0 0 -0.3074 4.1664 3.9927 H 0 0 0 0 0 0 -2.3971 1.7634 1.0496 H 0 0 0 0 0 0 -4.1473 3.4735 0.8936 H 0 0 0 0 0 0 -0.0082 1.2904 1.7789 H 0 0 0 0 0 0 1.7662 0.2243 2.8870 H 0 0 0 0 0 0 1.6213 -0.0255 4.5760 H 0 0 0 0 0 0 -0.3092 1.5601 4.9629 N 0 3 0 0 0 0 -1.1197 2.1651 5.0126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 26 1 0 0 0 24 47 2 0 0 0 25 47 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 47 48 1 0 0 0 M CHG 4 4 1 27 1 29 -1 47 1 M END > ZINC01730023 > 98.2843 > 0.000132821 > 1 > ZINC01730023-454 $$$$ ZINC01730680 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.2213 -1.4178 -0.1862 C 0 0 0 0 0 0 1.3342 -0.7072 0.3018 C 0 0 0 0 0 0 2.6390 -1.1379 -0.0103 C 0 0 0 0 0 0 2.8381 -2.2890 -0.8088 C 0 0 0 0 0 0 1.7156 -2.9875 -1.3051 C 0 0 0 0 0 0 0.4116 -2.5570 -0.9909 C 0 0 0 0 0 0 4.2173 -2.7484 -1.1713 C 0 0 0 0 0 0 4.4498 -3.1892 -2.3006 O 0 0 0 0 0 0 5.1301 -2.6295 -0.1969 N 0 0 0 0 0 0 6.4774 -3.2111 -0.0750 C 0 0 2 0 0 0 7.0562 -2.4529 0.4543 H 0 0 0 0 0 0 7.2126 -3.4936 -1.4118 C 0 0 0 0 0 0 7.3699 -2.2815 -2.3570 C 0 0 0 0 0 0 7.3477 -2.7022 -3.8375 C 0 0 0 0 0 0 7.0202 -1.5744 -4.7290 N 0 0 0 0 0 0 5.7906 -1.2052 -5.1234 C 0 0 0 0 0 0 5.6577 -0.2351 -6.0307 N 0 0 0 0 0 0 6.4279 -4.4357 0.8529 C 0 0 0 0 0 0 5.3773 -5.0641 0.9526 O 0 0 0 0 0 0 7.5698 -4.7444 1.4925 N 0 0 0 0 0 0 7.8376 -5.8074 2.4003 C 0 0 0 0 0 0 6.8320 -6.5505 3.0661 C 0 0 0 0 0 0 7.1810 -7.5780 3.9632 C 0 0 0 0 0 0 8.5350 -7.8729 4.2138 C 0 0 0 0 0 0 8.8862 -8.9016 5.1119 C 0 0 0 0 0 0 10.2425 -9.1891 5.3600 C 0 0 0 0 0 0 11.2505 -8.4493 4.7119 C 0 0 0 0 0 0 10.9045 -7.4206 3.8139 C 0 0 0 0 0 0 9.5474 -7.1289 3.5613 C 0 0 0 0 0 0 9.1939 -6.1009 2.6634 C 0 0 0 0 0 0 -0.7796 -1.0903 0.0582 H 0 0 0 0 0 0 1.1834 0.1688 0.9170 H 0 0 0 0 0 0 3.4785 -0.5704 0.3643 H 0 0 0 0 0 0 1.8528 -3.8680 -1.9177 H 0 0 0 0 0 0 -0.4439 -3.1040 -1.3619 H 0 0 0 0 0 0 4.7220 -2.3543 0.6849 H 0 0 0 0 0 0 8.2031 -3.9034 -1.2086 H 0 0 0 0 0 0 6.6869 -4.3071 -1.9144 H 0 0 0 0 0 0 6.5830 -1.5487 -2.1813 H 0 0 0 0 0 0 8.3008 -1.7622 -2.1255 H 0 0 0 0 0 0 8.3168 -3.1173 -4.1186 H 0 0 0 0 0 0 6.6225 -3.4980 -4.0139 H 0 0 0 0 0 0 7.8397 -1.0986 -5.0860 H 0 0 0 0 0 0 3.7562 -1.5697 -4.9171 H 0 0 0 0 0 0 6.4553 0.2220 -6.4517 H 0 0 0 0 0 0 4.7503 0.0755 -6.3520 H 0 0 0 0 0 0 8.3641 -4.1664 1.2740 H 0 0 0 0 0 0 5.7817 -6.3523 2.9158 H 0 0 0 0 0 0 6.4011 -8.1367 4.4601 H 0 0 0 0 0 0 8.1198 -9.4741 5.6144 H 0 0 0 0 0 0 10.5093 -9.9779 6.0488 H 0 0 0 0 0 0 12.2902 -8.6721 4.9047 H 0 0 0 0 0 0 11.6873 -6.8609 3.3234 H 0 0 0 0 0 0 9.9780 -5.5427 2.1742 H 0 0 0 0 0 0 4.6970 -1.7849 -4.6215 N 0 3 0 0 0 0 4.7483 -2.4521 -3.8373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 55 2 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 44 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01730680 > 10_R_9_18_12_11 > -11.4017 > 0.000103121 > 1 > 10_R_9_18_12_11 > 10_R_9_18_12_11 > ZINC01730680-455 $$$$ ZINC01736151 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -12.0579 9.1581 3.5090 C 0 0 0 0 0 0 -10.7198 8.6168 3.0499 C 0 0 0 0 0 0 -9.6916 8.3863 3.9893 C 0 0 0 0 0 0 -8.4472 7.8798 3.5638 C 0 0 0 0 0 0 -8.2374 7.6037 2.1988 C 0 0 0 0 0 0 -9.2588 7.8294 1.2566 C 0 0 0 0 0 0 -10.5023 8.3368 1.6835 C 0 0 0 0 0 0 -6.6683 6.9339 1.6490 S 0 0 0 0 0 0 -5.6767 7.0389 2.7306 O 0 0 0 0 0 0 -6.3854 7.4424 0.2980 O 0 0 0 0 0 0 -6.9939 5.2294 1.4708 N 0 0 0 0 0 0 -6.1742 4.4896 0.5143 C 0 0 0 0 0 0 -4.8639 3.9996 1.1497 C 0 0 0 0 0 0 -4.0265 3.1411 0.1882 C 0 0 0 0 0 0 -2.7468 2.6248 0.8389 C 0 0 0 0 0 0 -2.6715 1.4315 1.4920 C 0 0 0 0 0 0 -1.4732 0.9903 2.0682 N 0 0 0 0 0 0 -0.4139 1.7209 1.9819 C 0 0 0 0 0 0 -0.4334 2.9424 1.3188 N 0 0 0 0 0 0 0.3941 3.5078 1.2495 H 0 0 0 0 0 0 -1.5328 3.4507 0.7283 C 0 0 0 0 0 0 -1.4676 4.5329 0.1480 O 0 0 0 0 0 0 0.8073 1.3818 2.5155 N 0 0 0 0 0 0 -3.8597 0.4992 1.6518 C 0 0 0 0 0 0 -7.8094 4.5331 2.2881 C 0 0 0 0 0 0 -8.9007 3.8089 1.7606 C 0 0 0 0 0 0 -9.7502 3.0797 2.6153 C 0 0 0 0 0 0 -9.5102 3.0645 4.0027 C 0 0 0 0 0 0 -8.4182 3.7771 4.5338 C 0 0 0 0 0 0 -7.5697 4.5066 3.6789 C 0 0 0 0 0 0 -11.9403 9.7970 4.3849 H 0 0 0 0 0 0 -12.5298 9.7499 2.7240 H 0 0 0 0 0 0 -12.7265 8.3374 3.7696 H 0 0 0 0 0 0 -9.8517 8.5947 5.0375 H 0 0 0 0 0 0 -7.6541 7.6968 4.2740 H 0 0 0 0 0 0 -9.0775 7.6089 0.2147 H 0 0 0 0 0 0 -11.2852 8.5082 0.9586 H 0 0 0 0 0 0 -5.9498 5.1149 -0.3503 H 0 0 0 0 0 0 -6.7316 3.6391 0.1216 H 0 0 0 0 0 0 -5.0882 3.4248 2.0487 H 0 0 0 0 0 0 -4.2769 4.8600 1.4763 H 0 0 0 0 0 0 -3.7762 3.7181 -0.7036 H 0 0 0 0 0 0 -4.6193 2.2999 -0.1690 H 0 0 0 0 0 0 0.9306 0.5159 3.0203 H 0 0 0 0 0 0 1.6488 1.9341 2.4724 H 0 0 0 0 0 0 -3.6206 -0.3326 2.3153 H 0 0 0 0 0 0 -4.7136 1.0271 2.0763 H 0 0 0 0 0 0 -4.1508 0.0849 0.6865 H 0 0 0 0 0 0 -9.0968 3.8202 0.6984 H 0 0 0 0 0 0 -10.5867 2.5329 2.2053 H 0 0 0 0 0 0 -10.1613 2.5044 4.6587 H 0 0 0 0 0 0 -8.2273 3.7629 5.5970 H 0 0 0 0 0 0 -6.7277 5.0423 4.0943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01736151 > -20.161 > 6.679e-05 > 1 > ZINC01736151-456 $$$$ ZINC01744142 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2701 1.0406 0.6763 C 0 0 0 0 0 0 -0.9073 1.2947 -0.0488 C 0 0 0 0 0 0 -1.0765 2.5319 -0.6959 C 0 0 0 0 0 0 -0.0763 3.5213 -0.6247 C 0 0 0 0 0 0 1.1209 3.2737 0.1070 C 0 0 0 0 0 0 1.2746 2.0246 0.7518 C 0 0 0 0 0 0 2.2304 4.2424 0.2424 C 0 0 0 0 0 0 2.2169 5.4076 -0.3006 N 0 0 0 0 0 0 3.2926 6.2067 -0.1059 N 0 0 0 0 0 0 3.3955 7.4514 -0.5965 C 0 0 0 0 0 0 2.4996 8.0151 -1.2216 O 0 0 0 0 0 0 4.6768 8.1647 -0.2758 C 0 0 0 0 0 0 4.6563 9.5462 0.0109 C 0 0 0 0 0 0 5.8506 10.2464 0.2840 C 0 0 0 0 0 0 7.0777 9.5445 0.2814 C 0 0 0 0 0 0 7.1226 8.1630 -0.0169 C 0 0 0 0 0 0 5.9154 7.4838 -0.3010 C 0 0 0 0 0 0 8.4112 7.4404 -0.0314 N 0 3 0 0 0 0 9.4413 8.0948 0.0944 O 0 0 0 0 0 0 8.3877 6.2214 -0.1686 O 0 5 0 0 0 0 5.7967 11.7086 0.6194 C 0 0 0 0 0 0 4.8604 12.1731 1.2664 O 0 0 0 0 0 0 6.7970 12.4500 0.1194 N 0 0 0 0 0 0 6.9219 13.7825 0.3255 N 0 0 0 0 0 0 7.9143 14.3837 -0.2283 C 0 0 0 0 0 0 8.1653 15.8340 -0.0824 C 0 0 0 0 0 0 9.3005 16.3603 -0.7411 C 0 0 0 0 0 0 9.6183 17.7296 -0.6571 C 0 0 0 0 0 0 8.8004 18.5946 0.0908 C 0 0 0 0 0 0 7.6672 18.0877 0.7519 C 0 0 0 0 0 0 7.3427 16.7193 0.6724 C 0 0 0 0 0 0 6.2263 16.3012 1.3403 O 0 0 0 0 0 0 -0.3127 4.6980 -1.2779 O 0 0 0 0 0 0 0.4022 0.0907 1.1747 H 0 0 0 0 0 0 -1.6819 0.5439 -0.1104 H 0 0 0 0 0 0 -1.9817 2.7273 -1.2527 H 0 0 0 0 0 0 2.1707 1.8069 1.3147 H 0 0 0 0 0 0 3.0926 3.9336 0.8360 H 0 0 0 0 0 0 4.0424 5.8301 0.4520 H 0 0 0 0 0 0 3.7113 10.0762 0.0215 H 0 0 0 0 0 0 7.9959 10.0610 0.5228 H 0 0 0 0 0 0 5.9493 6.4334 -0.5532 H 0 0 0 0 0 0 7.4996 12.0121 -0.4550 H 0 0 0 0 0 0 8.6170 13.8148 -0.8394 H 0 0 0 0 0 0 9.9436 15.7146 -1.3215 H 0 0 0 0 0 0 10.4893 18.1169 -1.1664 H 0 0 0 0 0 0 9.0386 19.6463 0.1590 H 0 0 0 0 0 0 7.0383 18.7528 1.3262 H 0 0 0 0 0 0 6.0712 15.3684 1.2267 H 0 0 0 0 0 0 0.4044 5.3155 -1.1711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01744142 > 44.8567 > 0.000124238 > 1 > ZINC01744142-457 $$$$ ZINC01745795 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.8595 0.5059 1.5834 C 0 0 0 0 0 0 -2.6776 1.4486 1.4382 C 0 0 0 0 0 0 -2.7652 2.6588 0.8187 C 0 0 0 0 0 0 -1.5567 3.4941 0.7197 C 0 0 0 0 0 0 -1.5028 4.5925 0.1693 O 0 0 0 0 0 0 -0.4491 2.9757 1.2857 N 0 0 0 0 0 0 0.3749 3.5472 1.2242 H 0 0 0 0 0 0 -0.4170 1.7366 1.9148 C 0 0 0 0 0 0 -1.4718 0.9983 1.9909 N 0 0 0 0 0 0 0.8109 1.3896 2.4274 N 0 0 0 0 0 0 -4.0536 3.1858 0.1941 C 0 0 0 0 0 0 -4.8855 4.0146 1.1858 C 0 0 0 0 0 0 -6.2037 4.5156 0.5758 C 0 0 0 0 0 0 -7.0170 5.2271 1.5588 N 0 0 0 0 0 0 -7.8257 4.5069 2.3619 C 0 0 0 0 0 0 -8.9244 3.8030 1.8228 C 0 0 0 0 0 0 -9.7683 3.0508 2.6630 C 0 0 0 0 0 0 -9.5149 2.9920 4.0469 C 0 0 0 0 0 0 -8.4149 3.6839 4.5890 C 0 0 0 0 0 0 -7.5722 4.4366 3.7486 C 0 0 0 0 0 0 -6.6931 6.9261 1.7825 S 0 0 0 0 0 0 -5.6988 7.0039 2.8637 O 0 0 0 0 0 0 -6.4169 7.4730 0.4454 O 0 0 0 0 0 0 -8.2618 7.5771 2.3562 C 0 0 0 0 0 0 -9.2843 7.8344 1.4233 C 0 0 0 0 0 0 -10.5271 8.3272 1.8682 C 0 0 0 0 0 0 -10.7408 8.5592 3.2427 C 0 0 0 0 0 0 -9.7138 8.2992 4.1736 C 0 0 0 0 0 0 -8.4702 7.8073 3.7299 C 0 0 0 0 0 0 -11.9212 9.0266 3.6648 N 0 0 0 0 0 0 -3.6100 -0.3422 2.2220 H 0 0 0 0 0 0 -4.7122 1.0175 2.0295 H 0 0 0 0 0 0 -4.1571 0.1161 0.6100 H 0 0 0 0 0 0 0.9434 0.5108 2.9069 H 0 0 0 0 0 0 1.6493 1.9472 2.3913 H 0 0 0 0 0 0 -3.8144 3.7872 -0.6845 H 0 0 0 0 0 0 -4.6460 2.3514 -0.1795 H 0 0 0 0 0 0 -5.0990 3.4151 2.0712 H 0 0 0 0 0 0 -4.2990 4.8686 1.5297 H 0 0 0 0 0 0 -5.9903 5.1638 -0.2746 H 0 0 0 0 0 0 -6.7617 3.6731 0.1668 H 0 0 0 0 0 0 -9.1310 3.8477 0.7635 H 0 0 0 0 0 0 -10.6112 2.5201 2.2449 H 0 0 0 0 0 0 -10.1621 2.4147 4.6918 H 0 0 0 0 0 0 -8.2140 3.6361 5.6493 H 0 0 0 0 0 0 -6.7242 4.9563 4.1721 H 0 0 0 0 0 0 -9.1054 7.6493 0.3743 H 0 0 0 0 0 0 -11.3076 8.5215 1.1471 H 0 0 0 0 0 0 -9.8681 8.4707 5.2289 H 0 0 0 0 0 0 -7.6771 7.6008 4.4333 H 0 0 0 0 0 0 -12.0690 9.2890 4.6288 H 0 0 0 0 0 0 -12.6384 9.3107 3.0129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01745795 > -28.6288 > 9.68249e-05 > 1 > ZINC01745795-458 $$$$ ZINC01746446 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -7.8071 8.1139 1.8316 C 0 0 0 0 0 0 -6.5052 7.4884 2.2883 C 0 0 0 0 0 0 -6.3762 7.0112 3.6105 C 0 0 0 0 0 0 -5.1630 6.4350 4.0374 C 0 0 0 0 0 0 -4.0831 6.3368 3.1387 C 0 0 0 0 0 0 -4.2020 6.8188 1.8209 C 0 0 0 0 0 0 -5.4158 7.3945 1.3954 C 0 0 0 0 0 0 -2.5468 5.5887 3.6795 S 0 0 0 0 0 0 -2.4317 5.7620 5.1352 O 0 0 0 0 0 0 -1.4690 6.0271 2.7810 O 0 0 0 0 0 0 -2.8217 3.9084 3.3782 N 0 0 2 0 0 0 -2.7340 3.4132 1.9940 C 0 0 0 0 0 0 -1.3388 2.8351 1.7209 C 0 0 0 0 0 0 -1.2602 2.1042 0.3716 C 0 0 0 0 0 0 0.0939 1.4361 0.1571 C 0 0 0 0 0 0 0.3695 0.1656 0.5650 C 0 0 0 0 0 0 1.6256 -0.4139 0.3434 N 0 0 0 0 0 0 2.5459 0.2619 -0.2563 C 0 0 0 0 0 0 2.3140 1.5585 -0.7009 N 0 0 0 0 0 0 3.0313 2.0802 -1.1725 H 0 0 0 0 0 0 1.1388 2.1993 -0.5447 C 0 0 0 0 0 0 1.0032 3.3405 -0.9834 O 0 0 0 0 0 0 3.8109 -0.2114 -0.5151 N 0 0 0 0 0 0 -0.6412 -0.7107 1.2852 C 0 0 0 0 0 0 -3.7294 3.1709 4.2706 C 0 0 0 0 0 0 -3.3528 1.7068 4.4234 C 0 0 0 0 0 0 -4.2089 0.6909 3.9481 C 0 0 0 0 0 0 -3.8385 -0.6623 4.0763 C 0 0 0 0 0 0 -2.6128 -1.0041 4.6801 C 0 0 0 0 0 0 -1.7566 0.0077 5.1560 C 0 0 0 0 0 0 -2.1269 1.3604 5.0285 C 0 0 0 0 0 0 -7.7935 9.1883 2.0172 H 0 0 0 0 0 0 -7.9648 7.9521 0.7648 H 0 0 0 0 0 0 -8.6556 7.6842 2.3649 H 0 0 0 0 0 0 -7.2025 7.0897 4.3027 H 0 0 0 0 0 0 -5.0502 6.0727 5.0489 H 0 0 0 0 0 0 -3.3601 6.7461 1.1472 H 0 0 0 0 0 0 -5.5036 7.7663 0.3843 H 0 0 0 0 0 0 -2.9426 4.2241 1.2958 H 0 0 0 0 0 0 -3.4955 2.6527 1.8177 H 0 0 0 0 0 0 -1.0714 2.1430 2.5191 H 0 0 0 0 0 0 -0.5966 3.6345 1.7535 H 0 0 0 0 0 0 -1.4650 2.7999 -0.4435 H 0 0 0 0 0 0 -2.0445 1.3501 0.3141 H 0 0 0 0 0 0 4.0855 -1.1400 -0.2285 H 0 0 0 0 0 0 4.5548 0.2959 -0.9671 H 0 0 0 0 0 0 -1.4518 -0.9898 0.6123 H 0 0 0 0 0 0 -0.1779 -1.6272 1.6517 H 0 0 0 0 0 0 -1.0675 -0.1910 2.1433 H 0 0 0 0 0 0 -3.7084 3.6170 5.2656 H 0 0 0 0 0 0 -4.7539 3.2736 3.9114 H 0 0 0 0 0 0 -5.1480 0.9437 3.4781 H 0 0 0 0 0 0 -4.4933 -1.4393 3.7093 H 0 0 0 0 0 0 -2.3269 -2.0416 4.7754 H 0 0 0 0 0 0 -0.8132 -0.2518 5.6141 H 0 0 0 0 0 0 -1.4643 2.1385 5.3817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01746446 > -31.2263 > 6.70244e-05 > 1 > 11_R_8_25_12 > 11_R_8_25_12 > ZINC01746446-459 $$$$ ZINC01746566 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.6522 -5.1309 1.0638 C 0 0 0 0 0 0 9.8235 -3.7352 1.1433 C 0 0 0 0 0 0 8.7169 -2.9027 1.4009 C 0 0 0 0 0 0 7.4353 -3.4636 1.5813 C 0 0 0 0 0 0 7.2662 -4.8615 1.4980 C 0 0 0 0 0 0 8.3732 -5.6936 1.2405 C 0 0 0 0 0 0 6.2440 -2.5660 1.8542 C 0 0 0 0 0 0 5.5896 -2.0675 0.5584 C 0 0 0 0 0 0 4.3809 -1.1585 0.8208 C 0 0 0 0 0 0 3.7359 -0.6520 -0.4809 C 0 0 0 0 0 0 2.5474 0.2841 -0.2258 C 0 0 0 0 0 0 2.6124 1.6430 -0.0322 C 0 0 0 0 0 0 1.4332 2.4028 0.1460 N 0 0 0 0 0 0 0.2828 1.8277 0.1301 C 0 0 0 0 0 0 0.1687 0.4613 -0.0583 N 0 0 0 0 0 0 -0.7299 0.0110 -0.0655 H 0 0 0 0 0 0 1.2212 -0.3583 -0.2309 C 0 0 0 0 0 0 1.0183 -1.5629 -0.3721 O 0 0 0 0 0 0 -0.9141 2.4830 0.2945 N 0 0 0 0 0 0 3.8911 2.3745 0.0047 C 0 0 0 0 0 0 5.0325 1.9144 -0.0153 O 0 0 0 0 0 0 3.7224 3.6978 0.0873 N 0 0 0 0 0 0 4.8284 4.5514 -0.0713 N 0 0 2 0 0 0 4.8681 5.4903 -1.4991 S 0 0 0 0 0 0 6.1089 6.2753 -1.4602 O 0 0 0 0 0 0 4.5748 4.5825 -2.6175 O 0 0 0 0 0 0 3.4779 6.5965 -1.2722 C 0 0 0 0 0 0 2.2882 6.3913 -1.9993 C 0 0 0 0 0 0 1.1928 7.2562 -1.8009 C 0 0 0 0 0 0 1.2920 8.3178 -0.8780 C 0 0 0 0 0 0 2.4845 8.5184 -0.1525 C 0 0 0 0 0 0 3.5815 7.6553 -0.3494 C 0 0 0 0 0 0 10.5008 -5.7690 0.8650 H 0 0 0 0 0 0 10.8033 -3.3020 1.0045 H 0 0 0 0 0 0 8.8535 -1.8322 1.4558 H 0 0 0 0 0 0 6.2870 -5.2992 1.6281 H 0 0 0 0 0 0 8.2403 -6.7637 1.1766 H 0 0 0 0 0 0 6.5693 -1.7187 2.4595 H 0 0 0 0 0 0 5.5161 -3.1106 2.4570 H 0 0 0 0 0 0 5.2798 -2.9228 -0.0436 H 0 0 0 0 0 0 6.3287 -1.5253 -0.0335 H 0 0 0 0 0 0 4.6949 -0.3114 1.4317 H 0 0 0 0 0 0 3.6373 -1.7018 1.4056 H 0 0 0 0 0 0 3.4136 -1.5078 -1.0762 H 0 0 0 0 0 0 4.4752 -0.1669 -1.1164 H 0 0 0 0 0 0 -1.8262 2.0528 0.2902 H 0 0 0 0 0 0 -0.9577 3.4791 0.4536 H 0 0 0 0 0 0 2.7908 4.0877 0.0620 H 0 0 0 0 0 0 5.6574 3.9501 -0.0687 H 0 0 0 0 0 0 2.2244 5.5762 -2.7063 H 0 0 0 0 0 0 0.2799 7.1085 -2.3602 H 0 0 0 0 0 0 0.4533 8.9836 -0.7295 H 0 0 0 0 0 0 2.5598 9.3351 0.5514 H 0 0 0 0 0 0 4.5034 7.7964 0.1970 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01746566 > -44.3435 > 9.67355e-05 > 1 > 23_R_24_22_49 > 23_R_24_22_49 > ZINC01746566-460 $$$$ ZINC01746566 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.1834 -1.0317 -2.1869 C 0 0 0 0 0 0 9.2246 -0.7361 -0.8111 C 0 0 0 0 0 0 8.0374 -0.7405 -0.0533 C 0 0 0 0 0 0 6.8008 -1.0333 -0.6676 C 0 0 0 0 0 0 6.7671 -1.3405 -2.0453 C 0 0 0 0 0 0 7.9544 -1.3361 -2.8029 C 0 0 0 0 0 0 5.5255 -1.0328 0.1603 C 0 0 0 0 0 0 4.3910 -0.1947 -0.4549 C 0 0 0 0 0 0 3.1917 -0.0597 0.4921 C 0 0 0 0 0 0 2.0202 0.7169 -0.1365 C 0 0 0 0 0 0 0.8755 0.9519 0.8603 C 0 0 0 0 0 0 0.7572 1.9841 1.7498 C 0 0 0 0 0 0 -0.3468 2.0956 2.5715 N 0 0 0 0 0 0 -1.3454 1.1579 2.4927 C 0 0 0 0 0 0 -1.3204 0.1511 1.6914 N 0 0 0 0 0 0 -0.3182 2.9135 3.1712 H 0 0 0 0 0 0 -0.2287 -0.0363 0.8342 C 0 0 0 0 0 0 -0.2015 -1.0103 0.0858 O 0 0 0 0 0 0 -2.4090 1.3459 3.3338 N 0 0 0 0 0 0 1.6852 3.0885 1.9944 C 0 0 0 0 0 0 1.4233 4.0065 2.7778 O 0 0 0 0 0 0 2.8562 3.0677 1.3573 N 0 0 0 0 0 0 3.8132 4.0613 1.6330 N 0 0 2 0 0 0 5.4526 3.5813 1.6868 S 0 0 0 0 0 0 6.1866 4.6533 2.3696 O 0 0 0 0 0 0 5.4605 2.2040 2.2018 O 0 0 0 0 0 0 5.9418 3.5431 -0.0384 C 0 0 0 0 0 0 6.8887 2.5902 -0.4572 C 0 0 0 0 0 0 7.2474 2.5091 -1.8172 C 0 0 0 0 0 0 6.6626 3.3869 -2.7519 C 0 0 0 0 0 0 5.7195 4.3461 -2.3293 C 0 0 0 0 0 0 5.3547 4.4244 -0.9697 C 0 0 0 0 0 0 10.0945 -1.0327 -2.7676 H 0 0 0 0 0 0 10.1677 -0.5100 -0.3349 H 0 0 0 0 0 0 8.0821 -0.5158 1.0030 H 0 0 0 0 0 0 5.8330 -1.5853 -2.5294 H 0 0 0 0 0 0 7.9221 -1.5723 -3.8567 H 0 0 0 0 0 0 5.7522 -0.6538 1.1582 H 0 0 0 0 0 0 5.1985 -2.0651 0.2922 H 0 0 0 0 0 0 4.0636 -0.6451 -1.3924 H 0 0 0 0 0 0 4.7659 0.7971 -0.7042 H 0 0 0 0 0 0 3.5157 0.4089 1.4218 H 0 0 0 0 0 0 2.8410 -1.0560 0.7695 H 0 0 0 0 0 0 1.6504 0.1507 -0.9935 H 0 0 0 0 0 0 2.3426 1.6501 -0.5934 H 0 0 0 0 0 0 -3.1748 0.6873 3.3259 H 0 0 0 0 0 0 -2.5292 2.0875 4.0034 H 0 0 0 0 0 0 3.1680 2.2675 0.8211 H 0 0 0 0 0 0 3.5549 4.5373 2.5009 H 0 0 0 0 0 0 7.3234 1.9170 0.2668 H 0 0 0 0 0 0 7.9643 1.7668 -2.1405 H 0 0 0 0 0 0 6.9389 3.3227 -3.7951 H 0 0 0 0 0 0 5.2752 5.0192 -3.0488 H 0 0 0 0 0 0 4.6314 5.1563 -0.6418 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01746566 > -73.8991 > 0.000156111 > 1 > 23_R_24_22_49 > 23_R_24_22_49 > ZINC01746566-461 $$$$ ZINC01746566 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.6438 -5.0704 0.8745 C 0 0 0 0 0 0 9.7664 -3.6967 1.1598 C 0 0 0 0 0 0 8.6212 -2.9345 1.4617 C 0 0 0 0 0 0 7.3492 -3.5439 1.4800 C 0 0 0 0 0 0 7.2291 -4.9196 1.1916 C 0 0 0 0 0 0 8.3750 -5.6814 0.8901 C 0 0 0 0 0 0 6.1170 -2.7202 1.7996 C 0 0 0 0 0 0 5.5626 -2.0122 0.5554 C 0 0 0 0 0 0 4.3058 -1.1852 0.8572 C 0 0 0 0 0 0 3.7768 -0.4554 -0.3877 C 0 0 0 0 0 0 2.5186 0.3639 -0.0958 C 0 0 0 0 0 0 2.5308 1.7308 0.3026 C 0 0 0 0 0 0 1.3737 2.4107 0.4861 N 0 0 0 0 0 0 0.2594 1.7446 0.2981 C 0 0 0 0 0 0 0.1203 0.4859 -0.0406 N 0 0 0 0 0 0 1.9605 -1.9389 -0.6214 H 0 0 0 0 0 0 1.2446 -0.2101 -0.2413 C 0 0 0 0 0 0 1.1182 -1.5204 -0.5830 O 0 0 0 0 0 0 -0.8837 2.4468 0.4850 N 0 0 0 0 0 0 3.7919 2.5338 0.5484 C 0 0 0 0 0 0 4.9080 2.0444 0.7293 O 0 0 0 0 0 0 3.6066 3.8558 0.5424 N 0 0 0 0 0 0 4.7115 4.7291 0.4678 N 0 0 2 0 0 0 5.0052 5.4393 -1.0595 S 0 0 0 0 0 0 6.2246 6.2469 -0.9259 O 0 0 0 0 0 0 4.9124 4.3564 -2.0493 O 0 0 0 0 0 0 3.5967 6.5282 -1.2602 C 0 0 0 0 0 0 2.4621 6.0818 -1.9673 C 0 0 0 0 0 0 1.3484 6.9344 -2.1069 C 0 0 0 0 0 0 1.3758 8.2262 -1.5424 C 0 0 0 0 0 0 2.5146 8.6695 -0.8388 C 0 0 0 0 0 0 3.6294 7.8185 -0.6964 C 0 0 0 0 0 0 10.5225 -5.6547 0.6427 H 0 0 0 0 0 0 10.7391 -3.2267 1.1462 H 0 0 0 0 0 0 8.7219 -1.8801 1.6763 H 0 0 0 0 0 0 6.2592 -5.3955 1.1991 H 0 0 0 0 0 0 8.2804 -6.7348 0.6700 H 0 0 0 0 0 0 6.3708 -1.9875 2.5672 H 0 0 0 0 0 0 5.3558 -3.3682 2.2361 H 0 0 0 0 0 0 5.3396 -2.7537 -0.2128 H 0 0 0 0 0 0 6.3336 -1.3612 0.1398 H 0 0 0 0 0 0 4.5361 -0.4592 1.6382 H 0 0 0 0 0 0 3.5322 -1.8373 1.2648 H 0 0 0 0 0 0 3.5684 -1.1782 -1.1770 H 0 0 0 0 0 0 4.5524 0.1762 -0.8210 H 0 0 0 0 0 0 -1.7208 1.8940 0.5720 H 0 0 0 0 0 0 -0.8126 3.2895 1.0273 H 0 0 0 0 0 0 2.6725 4.2043 0.3670 H 0 0 0 0 0 0 5.5435 4.1895 0.7196 H 0 0 0 0 0 0 2.4523 5.0913 -2.3997 H 0 0 0 0 0 0 0.4754 6.5986 -2.6488 H 0 0 0 0 0 0 0.5219 8.8803 -1.6524 H 0 0 0 0 0 0 2.5339 9.6615 -0.4102 H 0 0 0 0 0 0 4.5091 8.1452 -0.1602 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01746566 > -146.393 > 9.39889e-05 > 1 > 23_R_24_22_49 > 23_R_24_22_49 > ZINC01746566-462 $$$$ ZINC01748262 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.2712 -3.1567 10.7088 C 0 0 0 0 0 0 -3.9351 -4.1081 9.7193 C 0 0 0 0 0 0 -4.4156 -5.1578 10.1433 O 0 0 0 0 0 0 -3.9635 -3.7089 8.2824 C 0 0 0 0 0 0 -4.5976 -4.5555 7.3455 C 0 0 0 0 0 0 -4.6445 -4.2087 5.9809 C 0 0 0 0 0 0 -4.0469 -3.0155 5.5244 C 0 0 0 0 0 0 -3.4238 -2.1583 6.4601 C 0 0 0 0 0 0 -3.3785 -2.5034 7.8260 C 0 0 0 0 0 0 -4.1188 -2.6560 4.0681 C 0 0 0 0 0 0 -5.0773 -2.9865 3.3737 O 0 0 0 0 0 0 -3.0479 -2.0197 3.5810 N 0 0 0 0 0 0 -2.9058 -1.6134 2.1911 C 0 0 0 0 0 0 -1.5316 -0.9742 1.9500 C 0 0 0 0 0 0 -1.3432 -0.5311 0.4907 C 0 0 0 0 0 0 0.0419 0.0623 0.2360 C 0 0 0 0 0 0 1.1497 -0.6920 -0.0173 C 0 0 0 0 0 0 2.3959 -0.1000 -0.2599 N 0 0 0 0 0 0 2.5100 1.1831 -0.2432 C 0 0 0 0 0 0 1.4164 1.9994 0.0187 N 0 0 0 0 0 0 1.5109 2.9995 0.0376 H 0 0 0 0 0 0 0.1792 1.5277 0.2689 C 0 0 0 0 0 0 -0.7346 2.3151 0.5100 O 0 0 0 0 0 0 3.6850 1.8595 -0.4725 N 0 0 0 0 0 0 1.1206 -2.1598 -0.1018 C 0 0 0 0 0 0 1.7490 -2.9248 0.9018 C 0 0 0 0 0 0 1.7367 -4.3316 0.8259 C 0 0 0 0 0 0 1.1075 -4.9730 -0.2595 C 0 0 0 0 0 0 0.4977 -4.2083 -1.2738 C 0 0 0 0 0 0 0.5098 -2.8015 -1.1993 C 0 0 0 0 0 0 -3.7709 -2.1886 10.6976 H 0 0 0 0 0 0 -3.3338 -3.5637 11.7178 H 0 0 0 0 0 0 -2.2199 -3.0208 10.4577 H 0 0 0 0 0 0 -5.0587 -5.4780 7.6719 H 0 0 0 0 0 0 -5.1419 -4.8630 5.2778 H 0 0 0 0 0 0 -2.9885 -1.2225 6.1403 H 0 0 0 0 0 0 -2.8941 -1.8234 8.5110 H 0 0 0 0 0 0 -2.2857 -1.8445 4.2145 H 0 0 0 0 0 0 -3.7023 -0.9106 1.9392 H 0 0 0 0 0 0 -3.0350 -2.4848 1.5458 H 0 0 0 0 0 0 -0.7490 -1.6866 2.2157 H 0 0 0 0 0 0 -1.4062 -0.1109 2.6055 H 0 0 0 0 0 0 -2.1138 0.1925 0.2201 H 0 0 0 0 0 0 -1.5086 -1.3777 -0.1734 H 0 0 0 0 0 0 4.5378 1.3595 -0.6804 H 0 0 0 0 0 0 3.8063 2.8597 -0.4786 H 0 0 0 0 0 0 2.2381 -2.4298 1.7280 H 0 0 0 0 0 0 2.2134 -4.9180 1.5978 H 0 0 0 0 0 0 1.0992 -6.0519 -0.3181 H 0 0 0 0 0 0 0.0239 -4.7004 -2.1108 H 0 0 0 0 0 0 0.0500 -2.2147 -1.9811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01748262 > -17.1532 > 0.000136172 > 1 > ZINC01748262-463 $$$$ ZINC01748444 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.1401 -2.2709 0.4514 C 0 0 0 0 0 0 1.1871 -0.8057 0.0686 C 0 0 0 0 0 0 0.0436 -0.1811 -0.4740 C 0 0 0 0 0 0 0.0939 1.1755 -0.8523 C 0 0 0 0 0 0 1.2885 1.9033 -0.6837 C 0 0 0 0 0 0 2.4359 1.2832 -0.1532 C 0 0 0 0 0 0 2.3836 -0.0732 0.2253 C 0 0 0 0 0 0 1.3430 3.6381 -1.1300 S 0 0 0 0 0 0 2.6948 3.9519 -1.6121 O 0 0 0 0 0 0 0.1564 3.9470 -1.9407 O 0 0 0 0 0 0 1.1394 4.4345 0.3970 N 0 0 1 0 0 0 -0.1982 4.4101 1.0268 C 0 0 0 0 0 0 -0.3400 3.3486 2.1358 C 0 0 0 0 0 0 -1.7240 3.3921 2.8019 C 0 0 0 0 0 0 -1.7523 2.6284 4.1220 C 0 0 0 0 0 0 -1.4449 3.2799 5.3447 C 0 0 0 0 0 0 -1.8052 1.2727 6.5768 C 0 0 0 0 0 0 -2.1062 0.5734 5.3907 C 0 0 0 0 0 0 -2.0769 1.2511 4.1563 C 0 0 0 0 0 0 -2.3569 0.5479 3.0191 O 0 0 0 0 0 0 -1.8196 0.6831 7.7818 N 0 0 0 0 0 0 -1.0651 4.7496 5.4380 C 0 0 0 0 0 0 2.3184 4.5306 1.2821 C 0 0 0 0 0 0 2.2032 5.5928 2.3650 C 0 0 0 0 0 0 1.8734 6.9212 2.0241 C 0 0 0 0 0 0 1.7243 7.8924 3.0326 C 0 0 0 0 0 0 1.9078 7.5418 4.3841 C 0 0 0 0 0 0 2.2572 6.2209 4.7268 C 0 0 0 0 0 0 2.4124 5.2507 3.7179 C 0 0 0 0 0 0 2.4318 5.8826 6.0108 N 0 0 0 0 0 0 1.4082 -2.8904 -0.4052 H 0 0 0 0 0 0 1.8382 -2.4882 1.2604 H 0 0 0 0 0 0 0.1414 -2.5587 0.7813 H 0 0 0 0 0 0 -0.8677 -0.7441 -0.6200 H 0 0 0 0 0 0 -0.7714 1.6601 -1.2815 H 0 0 0 0 0 0 3.3508 1.8494 -0.0531 H 0 0 0 0 0 0 3.2696 -0.5518 0.6193 H 0 0 0 0 0 0 -0.4033 5.4008 1.4339 H 0 0 0 0 0 0 -0.9585 4.2552 0.2602 H 0 0 0 0 0 0 -0.1409 2.3497 1.7491 H 0 0 0 0 0 0 0.4096 3.5277 2.9038 H 0 0 0 0 0 0 -2.0168 4.4266 2.9847 H 0 0 0 0 0 0 -2.4833 3.0082 2.1201 H 0 0 0 0 0 0 -2.3604 -0.4772 5.3957 H 0 0 0 0 0 0 -2.2983 1.0492 2.2191 H 0 0 0 0 0 0 -1.6216 1.1802 8.6383 H 0 0 0 0 0 0 -2.0659 -0.2907 7.8985 H 0 0 0 0 0 0 -1.9519 5.3798 5.3630 H 0 0 0 0 0 0 -0.5646 4.9807 6.3791 H 0 0 0 0 0 0 -0.3808 5.0348 4.6392 H 0 0 0 0 0 0 2.5264 3.5539 1.7188 H 0 0 0 0 0 0 3.1945 4.7847 0.6832 H 0 0 0 0 0 0 1.7228 7.1907 0.9871 H 0 0 0 0 0 0 1.4675 8.9083 2.7684 H 0 0 0 0 0 0 1.7854 8.2992 5.1450 H 0 0 0 0 0 0 2.6760 4.2363 3.9784 H 0 0 0 0 0 0 3.0825 5.1296 6.1846 H 0 0 0 0 0 0 2.5716 6.6556 6.6481 H 0 0 0 0 0 0 -1.4868 2.5823 6.5036 N 0 3 0 0 0 0 -1.2581 3.1035 7.3535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 59 2 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 17 59 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01748444 > 7.79171 > 7.46954e-05 > 1 > 11_S_8_23_12 > 11_S_8_23_12 > ZINC01748444-464 $$$$ ZINC01748591 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.8028 1.1022 0.5162 C 0 0 0 0 0 0 10.5942 -0.2849 0.3008 O 0 0 0 0 0 0 9.3020 -0.7458 0.1509 C 0 0 0 0 0 0 8.1584 0.0900 0.2106 C 0 0 0 0 0 0 6.8618 -0.4419 0.0508 C 0 0 0 0 0 0 6.7110 -1.8274 -0.1713 C 0 0 0 0 0 0 7.8388 -2.6655 -0.2323 C 0 0 0 0 0 0 9.1412 -2.1325 -0.0720 C 0 0 0 0 0 0 10.2907 -2.8925 -0.1206 O 0 0 0 0 0 0 10.1777 -4.2957 -0.3199 C 0 0 0 0 0 0 11.5269 -4.9942 -0.3326 C 0 0 0 0 0 0 11.6113 -6.3362 -0.7601 C 0 0 0 0 0 0 12.8521 -7.0034 -0.7683 C 0 0 0 0 0 0 14.0156 -6.3321 -0.3455 C 0 0 0 0 0 0 13.9369 -4.9941 0.0867 C 0 0 0 0 0 0 12.6960 -4.3272 0.0950 C 0 0 0 0 0 0 5.6996 0.4587 0.1193 C 0 0 0 0 0 0 4.4954 0.0313 -0.0187 N 0 0 0 0 0 0 3.4944 0.9400 0.0606 N 0 0 0 0 0 0 2.1968 0.6295 -0.0650 C 0 0 0 0 0 0 1.7747 -0.5108 -0.2655 O 0 0 0 0 0 0 1.1981 1.7760 0.0510 C 0 0 0 0 0 0 -0.1626 1.2980 -0.1042 N 0 0 0 0 0 0 -1.3056 2.0634 -0.0554 C 0 0 0 0 0 0 -2.5723 1.2316 -0.2593 C 0 0 0 0 0 0 -2.5230 0.0140 -0.4433 O 0 0 0 0 0 0 -3.7245 1.9213 -0.2226 N 0 0 0 0 0 0 -4.5771 1.4072 -0.3529 H 0 0 0 0 0 0 -3.8277 3.2465 -0.0254 C 0 0 0 0 0 0 -4.9046 3.8270 -0.0010 O 0 0 0 0 0 0 -2.6492 3.8917 0.1446 N 0 0 0 0 0 0 -2.6907 4.8904 0.2954 H 0 0 0 0 0 0 -1.3665 3.3522 0.1388 N 0 0 0 0 0 0 10.4324 1.6960 -0.3204 H 0 0 0 0 0 0 10.3291 1.4382 1.4395 H 0 0 0 0 0 0 11.8720 1.2934 0.6069 H 0 0 0 0 0 0 8.2604 1.1502 0.3802 H 0 0 0 0 0 0 5.7274 -2.2589 -0.2970 H 0 0 0 0 0 0 7.6741 -3.7176 -0.4045 H 0 0 0 0 0 0 9.5779 -4.7393 0.4762 H 0 0 0 0 0 0 9.6818 -4.4944 -1.2714 H 0 0 0 0 0 0 10.7222 -6.8574 -1.0840 H 0 0 0 0 0 0 12.9115 -8.0304 -1.0985 H 0 0 0 0 0 0 14.9677 -6.8429 -0.3515 H 0 0 0 0 0 0 14.8278 -4.4772 0.4128 H 0 0 0 0 0 0 12.6456 -3.3007 0.4298 H 0 0 0 0 0 0 5.8887 1.5193 0.2935 H 0 0 0 0 0 0 3.7699 1.8960 0.2239 H 0 0 0 0 0 0 1.4117 2.5227 -0.7152 H 0 0 0 0 0 0 1.3071 2.2556 1.0248 H 0 0 0 0 0 0 -0.2170 0.2920 -0.2620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC01748591 > -9.19953 > 9.30504e-05 > 1 > ZINC01748591-465 $$$$ ZINC01748595 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.4018 -4.5521 3.3192 C 0 0 0 0 0 0 -4.3164 -4.5572 2.2341 O 0 0 0 0 0 0 -4.1294 -3.6565 1.2052 C 0 0 0 0 0 0 -3.0618 -2.7247 1.1620 C 0 0 0 0 0 0 -2.9235 -1.8293 0.0809 C 0 0 0 0 0 0 -3.8664 -1.8693 -0.9682 C 0 0 0 0 0 0 -4.9294 -2.7897 -0.9353 C 0 0 0 0 0 0 -5.0693 -3.6892 0.1498 C 0 0 0 0 0 0 -6.0850 -4.6165 0.2493 O 0 0 0 0 0 0 -7.0408 -4.7024 -0.7996 C 0 0 0 0 0 0 -8.0833 -5.7798 -0.5530 C 0 0 0 0 0 0 -9.2340 -5.8337 -1.3678 C 0 0 0 0 0 0 -10.2060 -6.8324 -1.1607 C 0 0 0 0 0 0 -10.0303 -7.7850 -0.1386 C 0 0 0 0 0 0 -8.8817 -7.7392 0.6748 C 0 0 0 0 0 0 -7.9098 -6.7406 0.4674 C 0 0 0 0 0 0 -1.8014 -0.8771 0.0732 C 0 0 0 0 0 0 -1.6236 -0.0380 -0.8839 N 0 0 0 0 0 0 -0.5591 0.7940 -0.7920 N 0 0 0 0 0 0 -0.2434 1.7216 -1.7104 C 0 0 0 0 0 0 -0.8993 1.9051 -2.7339 O 0 0 0 0 0 0 0.9949 2.5843 -1.4575 C 0 0 0 0 0 0 1.8903 2.2219 0.0919 S 0 0 0 0 0 0 3.2225 3.4250 -0.0172 C 0 0 0 0 0 0 4.1975 3.4242 1.1243 C 0 0 0 0 0 0 4.1043 2.6551 2.0809 O 0 0 0 0 0 0 5.1934 4.3316 1.0317 N 0 0 0 0 0 0 5.8634 4.3568 1.7803 H 0 0 0 0 0 0 5.3689 5.2088 0.0215 C 0 0 0 0 0 0 6.2942 6.0085 -0.0044 O 0 0 0 0 0 0 4.4410 5.1357 -0.9625 N 0 0 0 0 0 0 4.5210 5.7693 -1.7467 H 0 0 0 0 0 0 3.3710 4.2588 -0.9986 N 0 0 0 0 0 0 -3.6967 -5.3152 4.0394 H 0 0 0 0 0 0 -2.3891 -4.7859 2.9884 H 0 0 0 0 0 0 -3.4033 -3.5925 3.8378 H 0 0 0 0 0 0 -2.3342 -2.6842 1.9572 H 0 0 0 0 0 0 -3.7814 -1.1928 -1.8077 H 0 0 0 0 0 0 -5.6254 -2.7828 -1.7593 H 0 0 0 0 0 0 -7.5568 -3.7470 -0.9076 H 0 0 0 0 0 0 -6.5414 -4.9285 -1.7430 H 0 0 0 0 0 0 -9.3739 -5.1069 -2.1546 H 0 0 0 0 0 0 -11.0863 -6.8679 -1.7861 H 0 0 0 0 0 0 -10.7753 -8.5512 0.0211 H 0 0 0 0 0 0 -8.7439 -8.4696 1.4588 H 0 0 0 0 0 0 -7.0308 -6.7145 1.0961 H 0 0 0 0 0 0 -1.1095 -0.9008 0.9169 H 0 0 0 0 0 0 0.0229 0.6952 0.0272 H 0 0 0 0 0 0 1.6719 2.4550 -2.3025 H 0 0 0 0 0 0 0.6812 3.6286 -1.4555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC01748595 > 14.228 > 6.13418e-05 > 1 > ZINC01748595-466 $$$$ ZINC01748601 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.0032 -3.3432 -4.5445 C 0 0 0 0 0 0 4.6830 -2.5321 -3.4250 O 0 0 0 0 0 0 5.6113 -2.4040 -2.4118 C 0 0 0 0 0 0 6.8846 -3.0273 -2.4300 C 0 0 0 0 0 0 7.7914 -2.8566 -1.3632 C 0 0 0 0 0 0 7.4166 -2.0518 -0.2662 C 0 0 0 0 0 0 6.1560 -1.4289 -0.2380 C 0 0 0 0 0 0 5.2447 -1.5996 -1.3087 C 0 0 0 0 0 0 3.9936 -1.0210 -1.3487 O 0 0 0 0 0 0 3.5886 -0.1872 -0.2707 C 0 0 0 0 0 0 2.1957 0.3868 -0.4678 C 0 0 0 0 0 0 1.5441 0.3033 -1.7180 C 0 0 0 0 0 0 0.2569 0.8507 -1.8855 C 0 0 0 0 0 0 -0.3846 1.4875 -0.8057 C 0 0 0 0 0 0 0.2625 1.5777 0.4418 C 0 0 0 0 0 0 1.5497 1.0301 0.6091 C 0 0 0 0 0 0 9.1040 -3.5202 -1.4193 C 0 0 0 0 0 0 9.9707 -3.3989 -0.4783 N 0 0 0 0 0 0 11.1497 -4.0494 -0.6232 N 0 0 0 0 0 0 12.1345 -4.0181 0.2881 C 0 0 0 0 0 0 12.0630 -3.3896 1.3424 O 0 0 0 0 0 0 13.4047 -4.8086 -0.0396 C 0 0 0 0 0 0 13.8244 -5.7390 1.1129 C 0 0 0 0 0 0 15.0514 -6.4664 0.8118 N 0 0 0 0 0 0 15.5747 -7.4818 1.5852 C 0 0 0 0 0 0 16.9849 -7.8587 1.1364 C 0 0 0 0 0 0 17.5291 -7.2824 0.1907 O 0 0 0 0 0 0 17.5695 -8.8438 1.8376 N 0 0 0 0 0 0 18.4980 -9.1192 1.5725 H 0 0 0 0 0 0 17.0093 -9.4929 2.8729 C 0 0 0 0 0 0 17.5866 -10.3858 3.4784 O 0 0 0 0 0 0 15.7584 -9.0844 3.1929 N 0 0 0 0 0 0 15.3061 -9.5485 3.9691 H 0 0 0 0 0 0 14.9983 -8.0894 2.5850 N 0 0 0 0 0 0 4.1639 -3.3409 -5.2399 H 0 0 0 0 0 0 5.8738 -2.9602 -5.0786 H 0 0 0 0 0 0 5.1829 -4.3778 -4.2494 H 0 0 0 0 0 0 7.1830 -3.6444 -3.2627 H 0 0 0 0 0 0 8.0945 -1.9062 0.5639 H 0 0 0 0 0 0 5.9140 -0.8239 0.6217 H 0 0 0 0 0 0 4.2829 0.6474 -0.1622 H 0 0 0 0 0 0 3.5938 -0.7580 0.6593 H 0 0 0 0 0 0 2.0290 -0.1823 -2.5532 H 0 0 0 0 0 0 -0.2369 0.7812 -2.8439 H 0 0 0 0 0 0 -1.3719 1.9070 -0.9349 H 0 0 0 0 0 0 -0.2284 2.0674 1.2703 H 0 0 0 0 0 0 2.0415 1.1041 1.5682 H 0 0 0 0 0 0 9.3280 -4.1298 -2.2962 H 0 0 0 0 0 0 11.2610 -4.5841 -1.4699 H 0 0 0 0 0 0 13.2573 -5.3882 -0.9515 H 0 0 0 0 0 0 14.1946 -4.0856 -0.2454 H 0 0 0 0 0 0 13.9754 -5.1617 2.0279 H 0 0 0 0 0 0 13.0231 -6.4498 1.3258 H 0 0 0 0 0 0 15.6805 -6.0817 0.1158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M END > ZINC01748601 > 11.8487 > 3.86325e-05 > 1 > ZINC01748601-467 $$$$ ZINC01749388 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 12.2889 13.8260 -1.3058 C 0 0 0 0 0 0 10.9007 14.0291 -1.4268 C 0 0 0 0 0 0 10.0493 13.7426 -0.3416 C 0 0 0 0 0 0 10.5812 13.2457 0.8676 C 0 0 0 0 0 0 11.9739 13.0521 0.9868 C 0 0 0 0 0 0 12.8256 13.3386 -0.0984 C 0 0 0 0 0 0 9.6707 12.9551 2.0471 C 0 0 0 0 0 0 8.3666 12.5658 1.6334 O 0 0 0 0 0 0 7.4236 12.2860 2.5981 C 0 0 0 0 0 0 6.1475 11.9153 2.1356 C 0 0 0 0 0 0 5.1110 11.5990 3.0407 C 0 0 0 0 0 0 5.3577 11.6847 4.4257 C 0 0 0 0 0 0 6.6240 12.0531 4.9167 C 0 0 0 0 0 0 7.6589 12.3499 3.9945 C 0 0 0 0 0 0 6.7635 12.0969 6.2869 O 0 0 0 0 0 0 8.0164 12.4899 6.8337 C 0 0 0 0 0 0 7.9986 12.5151 8.3517 C 0 0 0 0 0 0 6.7934 12.7366 9.0525 C 0 0 0 0 0 0 6.7882 12.7776 10.4606 C 0 0 0 0 0 0 7.9892 12.6033 11.1750 C 0 0 0 0 0 0 9.1957 12.3905 10.4806 C 0 0 0 0 0 0 9.2006 12.3495 9.0722 C 0 0 0 0 0 0 3.7478 11.2149 2.5513 C 0 0 0 0 0 0 2.7375 11.4988 3.1923 O 0 0 0 0 0 0 3.7293 10.4894 1.4279 N 0 0 0 0 0 0 2.5912 9.9336 0.7840 C 0 0 0 0 0 0 2.6682 8.6340 0.2664 C 0 0 0 0 0 0 1.6749 8.0690 -0.4146 N 0 0 0 0 0 0 0.5832 8.8113 -0.5862 C 0 0 0 0 0 0 0.3834 10.0514 -0.1480 N 0 0 0 0 0 0 1.3822 10.6169 0.5313 C 0 0 0 0 0 0 1.1654 11.8783 0.8995 N 0 0 0 0 0 0 3.7610 7.8833 0.4317 N 0 0 0 0 0 0 12.9417 14.0460 -2.1384 H 0 0 0 0 0 0 10.4876 14.4059 -2.3514 H 0 0 0 0 0 0 8.9851 13.9037 -0.4388 H 0 0 0 0 0 0 12.3936 12.6817 1.9107 H 0 0 0 0 0 0 13.8910 13.1857 -0.0046 H 0 0 0 0 0 0 9.6179 13.8571 2.6586 H 0 0 0 0 0 0 10.1176 12.1619 2.6487 H 0 0 0 0 0 0 5.9730 11.8899 1.0694 H 0 0 0 0 0 0 4.5638 11.4632 5.1258 H 0 0 0 0 0 0 8.6319 12.6326 4.3589 H 0 0 0 0 0 0 8.7936 11.7978 6.5054 H 0 0 0 0 0 0 8.2814 13.4895 6.4858 H 0 0 0 0 0 0 5.8688 12.8741 8.5100 H 0 0 0 0 0 0 5.8618 12.9436 10.9913 H 0 0 0 0 0 0 7.9846 12.6348 12.2551 H 0 0 0 0 0 0 10.1176 12.2597 11.0285 H 0 0 0 0 0 0 10.1305 12.1889 8.5465 H 0 0 0 0 0 0 4.6217 10.1995 1.0601 H 0 0 0 0 0 0 -0.2273 8.3573 -1.1366 H 0 0 0 0 0 0 1.6327 12.1038 1.7737 H 0 0 0 0 0 0 0.1958 12.1467 0.8767 H 0 0 0 0 0 0 3.6302 6.9183 0.1696 H 0 0 0 0 0 0 4.2597 8.0146 1.2962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC01749388 > -140.835 > 8.5877e-05 > 1 > ZINC01749388-468 $$$$ ZINC01750110 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.2575 -4.2757 2.8872 C 0 0 0 0 0 0 -6.4051 -4.8760 1.9403 C 0 0 0 0 0 0 -5.1154 -4.3537 1.7215 C 0 0 0 0 0 0 -4.6735 -3.2298 2.4504 C 0 0 0 0 0 0 -5.5303 -2.6293 3.3964 C 0 0 0 0 0 0 -6.8199 -3.1519 3.6146 C 0 0 0 0 0 0 -3.2870 -2.6637 2.2123 C 0 0 0 0 0 0 -3.2945 -1.5523 1.1535 C 0 0 0 0 0 0 -1.8937 -0.9835 0.8894 C 0 0 0 0 0 0 -1.9004 0.1322 -0.1694 C 0 0 0 0 0 0 -0.4943 0.6338 -0.4867 C 0 0 0 0 0 0 0.2990 0.0860 -1.4513 C 0 0 0 0 0 0 1.5841 0.5930 -1.7040 N 0 0 0 0 0 0 2.0247 1.5990 -1.0298 C 0 0 0 0 0 0 1.2512 2.1974 -0.0440 N 0 0 0 0 0 0 1.5972 2.9809 0.4813 H 0 0 0 0 0 0 0.0109 1.7844 0.2810 C 0 0 0 0 0 0 -0.6092 2.3662 1.1699 O 0 0 0 0 0 0 3.2636 2.1681 -1.2076 N 0 0 0 0 0 0 -0.1211 -1.1181 -2.2941 C 0 0 0 0 0 0 1.0103 -1.9904 -2.6190 N 0 0 0 0 0 0 1.6471 -1.9956 -3.8152 C 0 0 0 0 0 0 1.3803 -1.3528 -4.8308 O 0 0 0 0 0 0 2.7637 -2.9649 -3.6866 C 0 0 0 0 0 0 3.7350 -3.3624 -4.6203 C 0 0 0 0 0 0 4.6827 -4.3226 -4.1892 C 0 0 0 0 0 0 4.6380 -4.8486 -2.8698 C 0 0 0 0 0 0 3.6445 -4.4258 -1.9532 C 0 0 0 0 0 0 2.7206 -3.4730 -2.4131 C 0 0 0 0 0 0 1.5763 -2.8315 -1.7202 C 0 0 0 0 0 0 1.2337 -3.0511 -0.5578 O 0 0 0 0 0 0 -8.2468 -4.6760 3.0545 H 0 0 0 0 0 0 -6.7406 -5.7370 1.3808 H 0 0 0 0 0 0 -4.4675 -4.8174 0.9917 H 0 0 0 0 0 0 -5.2015 -1.7649 3.9553 H 0 0 0 0 0 0 -7.4736 -2.6894 4.3398 H 0 0 0 0 0 0 -2.6190 -3.4700 1.9059 H 0 0 0 0 0 0 -2.8914 -2.2822 3.1546 H 0 0 0 0 0 0 -3.9599 -0.7499 1.4753 H 0 0 0 0 0 0 -3.7102 -1.9435 0.2240 H 0 0 0 0 0 0 -1.2291 -1.7901 0.5755 H 0 0 0 0 0 0 -1.4784 -0.5935 1.8201 H 0 0 0 0 0 0 -2.5188 0.9636 0.1732 H 0 0 0 0 0 0 -2.3805 -0.2146 -1.0839 H 0 0 0 0 0 0 3.9010 1.8233 -1.9111 H 0 0 0 0 0 0 3.6323 2.9575 -0.7012 H 0 0 0 0 0 0 -0.8660 -1.7224 -1.7769 H 0 0 0 0 0 0 -0.6025 -0.7533 -3.2030 H 0 0 0 0 0 0 3.7514 -2.9501 -5.6197 H 0 0 0 0 0 0 5.4491 -4.6598 -4.8727 H 0 0 0 0 0 0 5.3708 -5.5809 -2.5619 H 0 0 0 0 0 0 3.5931 -4.8136 -0.9452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC01750110 > -8.23501 > 0.000102664 > 1 > ZINC01750110-469 $$$$ ZINC01750110 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.7528 -3.9656 1.7399 C 0 0 0 0 0 0 -6.5713 -4.7286 1.8133 C 0 0 0 0 0 0 -5.3294 -4.0895 1.9960 C 0 0 0 0 0 0 -5.2656 -2.6847 2.1074 C 0 0 0 0 0 0 -6.4503 -1.9230 2.0307 C 0 0 0 0 0 0 -7.6918 -2.5627 1.8479 C 0 0 0 0 0 0 -3.9291 -1.9946 2.2996 C 0 0 0 0 0 0 -3.2882 -1.6000 0.9617 C 0 0 0 0 0 0 -1.9274 -0.9120 1.1397 C 0 0 0 0 0 0 -1.3001 -0.5009 -0.2027 C 0 0 0 0 0 0 0.0798 0.1314 -0.0376 C 0 0 0 0 0 0 1.2327 -0.5824 -0.0118 C 0 0 0 0 0 0 2.4585 0.0472 0.1220 N 0 0 0 0 0 0 2.4936 1.4240 0.1942 C 0 0 0 0 0 0 1.4487 2.1781 0.1682 N 0 0 0 0 0 0 3.2887 -0.5371 0.0909 H 0 0 0 0 0 0 0.1736 1.6045 0.0585 C 0 0 0 0 0 0 -0.8273 2.3174 0.0477 O 0 0 0 0 0 0 3.7405 1.9815 0.2961 N 0 0 0 0 0 0 1.3285 -2.1042 -0.0728 C 0 0 0 0 0 0 1.8927 -2.5689 -1.3445 N 0 0 0 0 0 0 1.1534 -3.1092 -2.3447 C 0 0 0 0 0 0 -0.0595 -3.3064 -2.3716 O 0 0 0 0 0 0 2.1046 -3.4409 -3.4347 C 0 0 0 0 0 0 1.8780 -4.0195 -4.6943 C 0 0 0 0 0 0 3.0097 -4.2097 -5.5242 C 0 0 0 0 0 0 4.3066 -3.8268 -5.0871 C 0 0 0 0 0 0 4.5006 -3.2453 -3.8104 C 0 0 0 0 0 0 3.3573 -3.0723 -3.0129 C 0 0 0 0 0 0 3.2098 -2.5006 -1.6536 C 0 0 0 0 0 0 4.1150 -2.0243 -0.9625 O 0 0 0 0 0 0 -8.7052 -4.4556 1.5988 H 0 0 0 0 0 0 -6.6172 -5.8045 1.7278 H 0 0 0 0 0 0 -4.4267 -4.6807 2.0474 H 0 0 0 0 0 0 -6.4098 -0.8459 2.1085 H 0 0 0 0 0 0 -8.5970 -1.9760 1.7889 H 0 0 0 0 0 0 -3.2633 -2.6553 2.8561 H 0 0 0 0 0 0 -4.0718 -1.1101 2.9222 H 0 0 0 0 0 0 -3.9638 -0.9355 0.4208 H 0 0 0 0 0 0 -3.1697 -2.4890 0.3406 H 0 0 0 0 0 0 -1.2524 -1.5777 1.6782 H 0 0 0 0 0 0 -2.0483 -0.0244 1.7636 H 0 0 0 0 0 0 -1.9609 0.1977 -0.7189 H 0 0 0 0 0 0 -1.2324 -1.3598 -0.8688 H 0 0 0 0 0 0 4.6217 1.4961 0.3298 H 0 0 0 0 0 0 3.8345 2.9854 0.3567 H 0 0 0 0 0 0 1.9658 -2.4482 0.7440 H 0 0 0 0 0 0 0.3634 -2.5743 0.1194 H 0 0 0 0 0 0 0.8833 -4.3029 -5.0101 H 0 0 0 0 0 0 2.8848 -4.6508 -6.5032 H 0 0 0 0 0 0 5.1554 -3.9808 -5.7387 H 0 0 0 0 0 0 5.4799 -2.9470 -3.4628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC01750110 > -15.7046 > 9.40793e-05 > 1 > ZINC01750110-470 $$$$ ZINC01750110 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.8218 -3.9255 2.3103 C 0 0 0 0 0 0 -6.6633 -4.7133 2.1666 C 0 0 0 0 0 0 -5.3910 -4.1105 2.2089 C 0 0 0 0 0 0 -5.2733 -2.7173 2.3964 C 0 0 0 0 0 0 -6.4356 -1.9305 2.5382 C 0 0 0 0 0 0 -7.7075 -2.5341 2.4958 C 0 0 0 0 0 0 -3.9042 -2.0672 2.4361 C 0 0 0 0 0 0 -3.4354 -1.6365 1.0390 C 0 0 0 0 0 0 -2.0489 -0.9790 1.0569 C 0 0 0 0 0 0 -1.5876 -0.5527 -0.3451 C 0 0 0 0 0 0 -0.2014 0.0832 -0.3328 C 0 0 0 0 0 0 0.9909 -0.6753 -0.3637 C 0 0 0 0 0 0 2.2021 -0.0937 -0.4042 N 0 0 0 0 0 0 2.2194 1.2225 -0.4041 C 0 0 0 0 0 0 1.1928 2.0424 -0.3535 N 0 0 0 0 0 0 -1.9000 1.8183 -0.2436 H 0 0 0 0 0 0 -0.0228 1.4806 -0.3258 C 0 0 0 0 0 0 -1.0990 2.3105 -0.2685 O 0 0 0 0 0 0 3.4466 1.7953 -0.4465 N 0 0 0 0 0 0 1.0418 -2.1947 -0.3637 C 0 0 0 0 0 0 1.7734 -2.7008 -1.5222 N 0 0 0 0 0 0 1.5005 -2.3238 -2.7941 C 0 0 0 0 0 0 0.5241 -1.7004 -3.2103 O 0 0 0 0 0 0 2.6044 -2.8506 -3.6328 C 0 0 0 0 0 0 2.8108 -2.7743 -5.0200 C 0 0 0 0 0 0 3.9831 -3.3865 -5.5267 C 0 0 0 0 0 0 4.8966 -4.0420 -4.6574 C 0 0 0 0 0 0 4.6576 -4.0994 -3.2626 C 0 0 0 0 0 0 3.4856 -3.4832 -2.7937 C 0 0 0 0 0 0 2.9484 -3.3605 -1.4160 C 0 0 0 0 0 0 3.4893 -3.7997 -0.4014 O 0 0 0 0 0 0 -8.7976 -4.3881 2.2780 H 0 0 0 0 0 0 -6.7508 -5.7806 2.0236 H 0 0 0 0 0 0 -4.5072 -4.7216 2.0960 H 0 0 0 0 0 0 -6.3566 -0.8622 2.6790 H 0 0 0 0 0 0 -8.5961 -1.9293 2.6053 H 0 0 0 0 0 0 -3.1911 -2.7664 2.8751 H 0 0 0 0 0 0 -3.9381 -1.2062 3.1052 H 0 0 0 0 0 0 -4.1637 -0.9451 0.6128 H 0 0 0 0 0 0 -3.4182 -2.5070 0.3814 H 0 0 0 0 0 0 -1.3284 -1.6742 1.4897 H 0 0 0 0 0 0 -2.0682 -0.1099 1.7165 H 0 0 0 0 0 0 -2.3120 0.1372 -0.7780 H 0 0 0 0 0 0 -1.5936 -1.4011 -1.0298 H 0 0 0 0 0 0 4.2222 1.2061 -0.1988 H 0 0 0 0 0 0 3.4826 2.7696 -0.1985 H 0 0 0 0 0 0 1.5083 -2.5102 0.5711 H 0 0 0 0 0 0 0.0516 -2.6437 -0.3614 H 0 0 0 0 0 0 2.1054 -2.2679 -5.6642 H 0 0 0 0 0 0 4.1867 -3.3524 -6.5877 H 0 0 0 0 0 0 5.7862 -4.5004 -5.0656 H 0 0 0 0 0 0 5.3419 -4.5904 -2.5846 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC01750110 > -162.608 > 8.21246e-05 > 1 > ZINC01750110-471 $$$$ ZINC01750301 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -12.0490 6.1226 -7.6576 C 0 0 0 0 0 0 -10.9221 5.2429 -7.1367 C 0 0 0 0 0 0 -10.9805 4.0240 -7.2632 O 0 0 0 0 0 0 -9.8939 5.8640 -6.5494 N 0 0 0 0 0 0 -8.7407 5.1637 -5.9970 C 0 0 0 0 0 0 -7.7024 6.1553 -5.4533 C 0 0 0 0 0 0 -6.4929 5.4517 -4.8693 C 0 0 0 0 0 0 -5.4013 5.1131 -5.6950 C 0 0 0 0 0 0 -4.2793 4.4573 -5.1525 C 0 0 0 0 0 0 -4.2355 4.1327 -3.7816 C 0 0 0 0 0 0 -5.3308 4.4708 -2.9566 C 0 0 0 0 0 0 -6.4536 5.1262 -3.4980 C 0 0 0 0 0 0 -3.1477 3.5068 -3.2953 N 0 0 0 0 0 0 -2.9167 3.0904 -1.9220 C 0 0 0 0 0 0 -1.5458 2.4248 -1.7627 C 0 0 0 0 0 0 -1.2803 1.9863 -0.3143 C 0 0 0 0 0 0 0.0961 1.3448 -0.1425 C 0 0 0 0 0 0 1.2425 2.0603 0.0424 C 0 0 0 0 0 0 2.4813 1.4263 0.2045 N 0 0 0 0 0 0 2.5511 0.1403 0.1736 C 0 0 0 0 0 0 1.4160 -0.6378 -0.0176 N 0 0 0 0 0 0 1.4744 -1.6404 -0.0440 H 0 0 0 0 0 0 0.1807 -0.1245 -0.1802 C 0 0 0 0 0 0 -0.7737 -0.8825 -0.3469 O 0 0 0 0 0 0 3.7154 -0.5761 0.3215 N 0 0 0 0 0 0 1.2681 3.5276 0.1313 C 0 0 0 0 0 0 1.8388 4.2774 -0.9170 C 0 0 0 0 0 0 1.8814 5.6832 -0.8344 C 0 0 0 0 0 0 1.3656 6.3381 0.3015 C 0 0 0 0 0 0 0.8135 5.5878 1.3587 C 0 0 0 0 0 0 0.7701 4.1819 1.2772 C 0 0 0 0 0 0 -11.6771 6.8156 -8.4120 H 0 0 0 0 0 0 -12.8267 5.5092 -8.1137 H 0 0 0 0 0 0 -12.4987 6.6914 -6.8440 H 0 0 0 0 0 0 -9.9179 6.8689 -6.4813 H 0 0 0 0 0 0 -8.2922 4.5369 -6.7705 H 0 0 0 0 0 0 -9.0736 4.4927 -5.2028 H 0 0 0 0 0 0 -8.1495 6.7858 -4.6835 H 0 0 0 0 0 0 -7.3694 6.8258 -6.2468 H 0 0 0 0 0 0 -5.4186 5.3514 -6.7484 H 0 0 0 0 0 0 -3.4536 4.2058 -5.8014 H 0 0 0 0 0 0 -5.3248 4.2316 -1.9041 H 0 0 0 0 0 0 -7.2836 5.3740 -2.8528 H 0 0 0 0 0 0 -2.4153 3.2848 -3.9534 H 0 0 0 0 0 0 -3.7041 2.3977 -1.6201 H 0 0 0 0 0 0 -2.9839 3.9616 -1.2681 H 0 0 0 0 0 0 -0.7657 3.1184 -2.0800 H 0 0 0 0 0 0 -1.4809 1.5555 -2.4191 H 0 0 0 0 0 0 -2.0571 1.2924 0.0105 H 0 0 0 0 0 0 -1.3726 2.8442 0.3494 H 0 0 0 0 0 0 3.8040 -1.5795 0.3054 H 0 0 0 0 0 0 4.5969 -0.1057 0.4700 H 0 0 0 0 0 0 2.2397 3.7712 -1.7830 H 0 0 0 0 0 0 2.3124 6.2578 -1.6412 H 0 0 0 0 0 0 1.3992 7.4162 0.3646 H 0 0 0 0 0 0 0.4262 6.0897 2.2333 H 0 0 0 0 0 0 0.3545 3.6049 2.0902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01750301 > -37.592 > 0.000108632 > 1 > ZINC01750301-472 $$$$ ZINC01750343 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.3776 6.2977 0.2865 C 0 0 0 0 0 0 0.7867 5.5683 1.3373 C 0 0 0 0 0 0 0.6959 4.1646 1.2566 C 0 0 0 0 0 0 1.1854 3.4920 0.1177 C 0 0 0 0 0 0 1.7949 4.2202 -0.9240 C 0 0 0 0 0 0 1.8849 5.6238 -0.8422 C 0 0 0 0 0 0 1.1092 2.0266 0.0296 C 0 0 0 0 0 0 -0.0586 1.3524 -0.1755 C 0 0 0 0 0 0 -0.0262 -0.1190 -0.2112 C 0 0 0 0 0 0 -1.0042 -0.8425 -0.3943 O 0 0 0 0 0 0 1.1869 -0.6760 -0.0267 N 0 0 0 0 0 0 1.2101 -1.6801 -0.0517 H 0 0 0 0 0 0 2.3457 0.0611 0.1844 C 0 0 0 0 0 0 2.3215 1.3488 0.2139 N 0 0 0 0 0 0 3.4809 -0.6963 0.3529 N 0 0 0 0 0 0 -1.4076 2.0431 -0.3717 C 0 0 0 0 0 0 -1.6315 2.4892 -1.8249 C 0 0 0 0 0 0 -2.9727 3.2071 -2.0080 C 0 0 0 0 0 0 -3.1648 3.6284 -3.3856 N 0 0 0 0 0 0 -4.2203 4.2923 -3.8920 C 0 0 0 0 0 0 -5.3186 4.6682 -3.0888 C 0 0 0 0 0 0 -6.4067 5.3628 -3.6525 C 0 0 0 0 0 0 -6.4244 5.6841 -5.0280 C 0 0 0 0 0 0 -5.3152 5.3170 -5.8221 C 0 0 0 0 0 0 -4.2251 4.6238 -5.2610 C 0 0 0 0 0 0 -7.5984 6.4614 -5.6310 C 0 0 0 0 0 0 -8.7565 6.1189 -4.9400 O 0 0 0 0 0 0 -9.5210 5.2840 -5.7907 C 0 0 0 0 0 0 -8.5737 4.9497 -6.9362 C 0 0 0 0 0 0 -7.7630 6.1027 -6.9640 O 0 0 0 0 0 0 -7.4210 7.9857 -5.5363 C 0 0 0 0 0 0 -6.0346 8.5602 -6.5071 Cl 0 0 0 0 0 0 1.4473 7.3741 0.3487 H 0 0 0 0 0 0 0.4057 6.0846 2.2063 H 0 0 0 0 0 0 0.2500 3.6034 2.0647 H 0 0 0 0 0 0 2.1888 3.6995 -1.7846 H 0 0 0 0 0 0 2.3451 6.1822 -1.6442 H 0 0 0 0 0 0 3.5342 -1.7022 0.3380 H 0 0 0 0 0 0 4.3758 -0.2573 0.5162 H 0 0 0 0 0 0 -2.2147 1.3784 -0.0601 H 0 0 0 0 0 0 -1.4799 2.9048 0.2896 H 0 0 0 0 0 0 -0.8202 3.1518 -2.1296 H 0 0 0 0 0 0 -1.5890 1.6172 -2.4794 H 0 0 0 0 0 0 -3.7912 2.5462 -1.7176 H 0 0 0 0 0 0 -3.0168 4.0820 -1.3572 H 0 0 0 0 0 0 -2.4165 3.4052 -4.0254 H 0 0 0 0 0 0 -5.3403 4.4322 -2.0358 H 0 0 0 0 0 0 -7.2361 5.6458 -3.0214 H 0 0 0 0 0 0 -5.2993 5.5740 -6.8714 H 0 0 0 0 0 0 -3.3930 4.3548 -5.8944 H 0 0 0 0 0 0 -10.3774 5.8511 -6.1571 H 0 0 0 0 0 0 -9.8875 4.3972 -5.2734 H 0 0 0 0 0 0 -9.0876 4.7829 -7.8830 H 0 0 0 0 0 0 -7.9711 4.0693 -6.7062 H 0 0 0 0 0 0 -8.3188 8.4771 -5.9087 H 0 0 0 0 0 0 -7.2636 8.2742 -4.4975 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01750343 > -13.6284 > 7.85041e-05 > 1 > ZINC01750343-473 $$$$ ZINC01751172 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.2161 7.6310 -0.1931 C 0 0 0 0 0 0 -9.1416 6.1036 -0.1175 C 0 0 0 0 0 0 -7.7806 5.7048 -0.0725 O 0 0 0 0 0 0 -7.4723 4.3946 -0.0029 C 0 0 0 0 0 0 -8.3279 3.5075 0.0241 O 0 0 0 0 0 0 -5.9967 4.1414 0.0372 C 0 0 0 0 0 0 -5.0821 5.2142 0.0027 C 0 0 0 0 0 0 -3.7498 5.0414 0.0361 N 0 0 0 0 0 0 -3.3282 3.7927 0.1042 C 0 0 0 0 0 0 -4.0709 2.6959 0.1436 N 0 0 0 0 0 0 -5.3972 2.8652 0.1102 C 0 0 0 0 0 0 -6.0750 1.7148 0.1529 N 0 0 0 0 0 0 -1.5591 3.6012 0.1489 S 0 0 0 0 0 0 -1.3816 1.7874 0.1943 C 0 0 0 0 0 0 0.0410 1.2729 0.2261 C 0 0 0 0 0 0 1.0295 2.2367 0.2628 N 0 0 0 0 0 0 0.7716 3.2119 0.2738 H 0 0 0 0 0 0 2.3660 1.8981 0.3025 C 0 0 0 0 0 0 3.1976 2.8894 0.3333 N 0 0 0 0 0 0 4.5605 2.5985 0.4397 C 0 0 0 0 0 0 5.3702 2.6663 -0.7139 C 0 0 0 0 0 0 6.7471 2.3907 -0.6352 C 0 0 0 0 0 0 7.3232 2.0549 0.6029 C 0 0 0 0 0 0 6.5245 1.9995 1.7612 C 0 0 0 0 0 0 5.1350 2.2745 1.6947 C 0 0 0 0 0 0 4.3001 2.2572 2.7944 O 0 0 0 0 0 0 4.8142 1.7634 4.0208 C 0 0 0 0 0 0 2.6743 0.5195 0.2940 N 0 0 0 0 0 0 1.6786 -0.3147 0.2581 C 0 0 0 0 0 0 0.3119 0.0030 0.2210 N 0 0 0 0 0 0 1.9923 -1.6409 0.2537 N 0 0 0 0 0 0 -10.2525 7.9668 -0.2289 H 0 0 0 0 0 0 -8.7459 8.0904 0.6767 H 0 0 0 0 0 0 -8.7128 8.0047 -1.0851 H 0 0 0 0 0 0 -9.6293 5.6590 -0.9863 H 0 0 0 0 0 0 -9.6624 5.7444 0.7715 H 0 0 0 0 0 0 -5.4032 6.2439 -0.0531 H 0 0 0 0 0 0 -5.5925 0.8317 0.2053 H 0 0 0 0 0 0 -7.0873 1.7086 0.1345 H 0 0 0 0 0 0 -1.8825 1.3660 -0.6781 H 0 0 0 0 0 0 -1.9067 1.4065 1.0712 H 0 0 0 0 0 0 4.9305 2.9236 -1.6662 H 0 0 0 0 0 0 7.3587 2.4379 -1.5242 H 0 0 0 0 0 0 8.3806 1.8442 0.6663 H 0 0 0 0 0 0 7.0046 1.7493 2.6938 H 0 0 0 0 0 0 4.0131 1.7345 4.7591 H 0 0 0 0 0 0 5.1992 0.7486 3.9122 H 0 0 0 0 0 0 5.5998 2.4109 4.4120 H 0 0 0 0 0 0 1.2926 -2.3622 0.2296 H 0 0 0 0 0 0 2.9448 -1.9624 0.2822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01751172 > -198.532 > 8.43429e-05 > 1 > ZINC01751172-474 $$$$ ZINC01752294 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8719 -9.3096 3.3306 C 0 0 0 0 0 0 -1.1935 -8.1334 4.0328 C 0 0 0 0 0 0 -1.7900 -7.0514 3.3571 C 0 0 0 0 0 0 -2.0725 -7.1273 1.9784 C 0 0 0 0 0 0 -1.7453 -8.3161 1.2784 C 0 0 0 0 0 0 -1.1484 -9.3993 1.9535 C 0 0 0 0 0 0 -2.6577 -6.0212 1.4024 O 0 0 0 0 0 0 -2.9411 -6.0555 0.0099 C 0 0 0 0 0 0 -3.5714 -4.7216 -0.4039 C 0 0 0 0 0 0 -2.5521 -3.7339 -0.4894 O 0 0 0 0 0 0 -2.9134 -2.4466 -0.8205 C 0 0 0 0 0 0 -4.2356 -2.0414 -1.1283 C 0 0 0 0 0 0 -4.5079 -0.7000 -1.4579 C 0 0 0 0 0 0 -3.4681 0.2482 -1.4841 C 0 0 0 0 0 0 -2.1438 -0.1396 -1.1796 C 0 0 0 0 0 0 -1.8819 -1.4869 -0.8509 C 0 0 0 0 0 0 -1.0326 0.8240 -1.1961 C 0 0 0 0 0 0 -1.2050 2.0630 -1.4919 N 0 0 0 0 0 0 -0.1103 2.8584 -1.4744 N 0 0 0 0 0 0 -0.1346 4.1834 -1.6989 C 0 0 0 0 0 0 -1.1615 4.8049 -1.9701 O 0 0 0 0 0 0 1.1996 4.9313 -1.6342 C 0 0 0 0 0 0 1.8806 4.6049 -0.3437 C 0 0 0 0 0 0 2.6745 3.5333 -0.2011 N 0 0 0 0 0 0 3.1738 3.4179 1.0869 N 0 0 0 0 0 0 2.7561 4.4108 1.8727 C 0 0 0 0 0 0 1.6966 5.5826 1.1097 S 0 0 0 0 0 0 3.1168 4.5230 3.1978 N 0 0 0 0 0 0 -0.4137 -10.1408 3.8472 H 0 0 0 0 0 0 -0.9829 -8.0586 5.0897 H 0 0 0 0 0 0 -2.0343 -6.1499 3.8998 H 0 0 0 0 0 0 -1.9410 -8.4237 0.2229 H 0 0 0 0 0 0 -0.9017 -10.3012 1.4125 H 0 0 0 0 0 0 -3.6489 -6.8610 -0.1913 H 0 0 0 0 0 0 -2.0395 -6.2412 -0.5759 H 0 0 0 0 0 0 -4.3447 -4.4359 0.3109 H 0 0 0 0 0 0 -4.0396 -4.8377 -1.3824 H 0 0 0 0 0 0 -5.0594 -2.7384 -1.1193 H 0 0 0 0 0 0 -5.5177 -0.3953 -1.6913 H 0 0 0 0 0 0 -3.6938 1.2749 -1.7385 H 0 0 0 0 0 0 -0.8759 -1.8018 -0.6140 H 0 0 0 0 0 0 -0.0370 0.4534 -0.9445 H 0 0 0 0 0 0 0.7651 2.4123 -1.2307 H 0 0 0 0 0 0 1.8308 4.6414 -2.4742 H 0 0 0 0 0 0 1.0309 6.0064 -1.6979 H 0 0 0 0 0 0 3.5695 3.7330 3.6317 H 0 0 0 0 0 0 2.6007 5.1392 3.8060 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01752294 > 2.20519 > 7.07289e-05 > 1 > ZINC01752294-475 $$$$ ZINC01752528 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4975 -2.4577 -1.0993 C 0 0 0 0 0 0 0.6657 -2.0723 -0.3820 O 0 0 0 0 0 0 0.9108 -0.7271 -0.2156 C 0 0 0 0 0 0 2.0793 -0.3734 0.4858 C 0 0 0 0 0 0 2.4105 0.9771 0.7034 C 0 0 0 0 0 0 1.5757 2.0046 0.2139 C 0 0 0 0 0 0 0.3990 1.6559 -0.4803 C 0 0 0 0 0 0 0.0684 0.3043 -0.6981 C 0 0 0 0 0 0 1.8449 3.3092 0.4193 N 0 0 0 0 0 0 2.9818 4.0830 0.4217 C 0 0 0 0 0 0 2.7327 5.3713 0.5483 N 0 0 0 0 0 0 3.8462 6.0992 0.5448 C 0 0 0 0 0 0 5.0976 5.6641 0.4344 N 0 0 0 0 0 0 5.1476 4.3571 0.3066 C 0 0 0 0 0 0 4.1600 3.4889 0.3005 N 0 0 0 0 0 0 6.3947 3.8349 0.1799 N 0 0 0 0 0 0 3.6650 7.5967 0.6309 C 0 0 0 0 0 0 3.4385 8.2753 -1.0400 S 0 0 0 0 0 0 3.2864 9.9654 -0.6070 C 0 0 0 0 0 0 3.1436 10.9123 -1.5351 N 0 0 0 0 0 0 3.1108 10.7742 -2.5350 H 0 0 0 0 0 0 3.0467 12.1226 -0.9401 N 0 0 0 0 0 0 3.1426 11.7915 0.3467 C 0 0 0 0 0 0 3.2936 10.4611 0.6258 N 0 0 0 0 0 0 3.0884 12.8095 1.4218 C 0 0 0 0 0 0 3.1899 12.4369 2.7834 C 0 0 0 0 0 0 3.1391 13.4008 3.8101 C 0 0 0 0 0 0 2.9850 14.7617 3.4898 C 0 0 0 0 0 0 2.8822 15.1535 2.1427 C 0 0 0 0 0 0 2.9339 14.1841 1.1213 C 0 0 0 0 0 0 -1.4049 -2.1126 -0.6019 H 0 0 0 0 0 0 -0.4786 -2.0796 -2.1223 H 0 0 0 0 0 0 -0.5439 -3.5454 -1.1512 H 0 0 0 0 0 0 2.7299 -1.1485 0.8623 H 0 0 0 0 0 0 3.3114 1.2134 1.2503 H 0 0 0 0 0 0 -0.2605 2.4220 -0.8607 H 0 0 0 0 0 0 -0.8387 0.0861 -1.2392 H 0 0 0 0 0 0 1.0339 3.9031 0.4117 H 0 0 0 0 0 0 6.4892 2.8397 0.2919 H 0 0 0 0 0 0 7.1709 4.4351 0.3999 H 0 0 0 0 0 0 2.7981 7.8317 1.2495 H 0 0 0 0 0 0 4.5369 8.0519 1.1023 H 0 0 0 0 0 0 3.3087 11.3956 3.0457 H 0 0 0 0 0 0 3.2186 13.0940 4.8430 H 0 0 0 0 0 0 2.9457 15.5031 4.2750 H 0 0 0 0 0 0 2.7638 16.1974 1.8904 H 0 0 0 0 0 0 2.8536 14.5007 0.0914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01752528 > -217.229 > 8.75399e-05 > 1 > ZINC01752528-476 $$$$ ZINC01760219 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.7063 2.3224 3.2511 C 0 0 0 0 0 0 2.9231 3.6078 2.9617 C 0 0 0 0 0 0 3.2183 4.1450 1.5701 C 0 0 0 0 0 0 2.4130 3.8517 0.4491 C 0 0 0 0 0 0 2.8749 4.3741 -0.7800 C 0 0 0 0 0 0 3.9991 5.1050 -0.8420 N 0 0 0 0 0 0 4.6691 5.3240 0.2717 C 0 0 0 0 0 0 4.3331 4.8886 1.4736 N 0 0 0 0 0 0 5.8038 6.0881 0.2313 N 0 0 0 0 0 0 6.5517 6.8688 -1.1140 S 0 0 0 0 0 0 7.3548 7.9478 -0.5176 O 0 0 0 0 0 0 7.1906 5.8086 -1.9098 O 0 0 0 0 0 0 5.1944 7.6011 -2.0313 C 0 0 0 0 0 0 4.7463 7.0055 -3.2267 C 0 0 0 0 0 0 3.6509 7.5615 -3.9163 C 0 0 0 0 0 0 3.0186 8.7181 -3.4156 C 0 0 0 0 0 0 3.4804 9.3204 -2.2268 C 0 0 0 0 0 0 4.5702 8.7597 -1.5312 C 0 0 0 0 0 0 1.9765 9.2443 -4.0692 N 0 0 0 0 0 0 2.2074 4.1880 -2.0857 C 0 0 0 0 0 0 2.9463 3.7263 -3.1989 C 0 0 0 0 0 0 2.3357 3.5543 -4.4567 C 0 0 0 0 0 0 0.9688 3.8462 -4.6186 C 0 0 0 0 0 0 0.2196 4.3136 -3.5230 C 0 0 0 0 0 0 0.8378 4.4853 -2.2687 C 0 0 0 0 0 0 1.2051 3.0149 0.5485 C 0 0 0 0 0 0 1.2306 1.6548 0.1738 C 0 0 0 0 0 0 0.0708 0.8626 0.2793 C 0 0 0 0 0 0 -1.1260 1.4258 0.7621 C 0 0 0 0 0 0 -1.1614 2.7824 1.1357 C 0 0 0 0 0 0 -0.0008 3.5689 1.0255 C 0 0 0 0 0 0 -0.0306 4.8849 1.3725 O 0 0 0 0 0 0 3.4961 1.9542 4.2548 H 0 0 0 0 0 0 3.4415 1.5376 2.5421 H 0 0 0 0 0 0 4.7802 2.4956 3.1738 H 0 0 0 0 0 0 3.1894 4.3697 3.6954 H 0 0 0 0 0 0 1.8562 3.4326 3.0941 H 0 0 0 0 0 0 6.2649 6.1903 1.1155 H 0 0 0 0 0 0 5.2274 6.1093 -3.5892 H 0 0 0 0 0 0 3.3011 7.0861 -4.8210 H 0 0 0 0 0 0 3.0041 10.2082 -1.8371 H 0 0 0 0 0 0 4.9304 9.2063 -0.6164 H 0 0 0 0 0 0 1.5103 10.0803 -3.7476 H 0 0 0 0 0 0 1.6232 8.8328 -4.9212 H 0 0 0 0 0 0 3.9987 3.5104 -3.0790 H 0 0 0 0 0 0 2.9175 3.2004 -5.2957 H 0 0 0 0 0 0 0.4966 3.7149 -5.5817 H 0 0 0 0 0 0 -0.8294 4.5437 -3.6430 H 0 0 0 0 0 0 0.2537 4.8551 -1.4393 H 0 0 0 0 0 0 2.1430 1.2114 -0.1984 H 0 0 0 0 0 0 0.0997 -0.1777 -0.0114 H 0 0 0 0 0 0 -2.0170 0.8202 0.8433 H 0 0 0 0 0 0 -2.0781 3.2206 1.5026 H 0 0 0 0 0 0 0.7958 5.2992 1.1755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 M END > ZINC01760219 > -132.512 > 9.49222e-05 > 1 > ZINC01760219-477 $$$$ ZINC01770953 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.3307 14.5652 -0.6344 C 0 0 0 0 0 0 5.6384 14.2064 -1.0130 C 0 0 0 0 0 0 6.0103 12.8483 -1.0607 C 0 0 0 0 0 0 5.0825 11.8395 -0.7208 C 0 0 0 0 0 0 3.7650 12.2075 -0.3573 C 0 0 0 0 0 0 3.3934 13.5658 -0.3102 C 0 0 0 0 0 0 5.4910 10.3972 -0.7903 C 0 0 0 0 0 0 6.3326 10.0033 -1.5959 O 0 0 0 0 0 0 4.9244 9.5978 0.1140 N 0 0 0 0 0 0 5.0487 8.1422 0.1718 C 0 0 1 0 0 0 5.5135 7.8275 -0.7608 H 0 0 0 0 0 0 5.8828 7.6743 1.3571 C 0 0 0 0 0 0 6.6506 6.3932 1.3227 C 0 0 0 0 0 0 6.7657 5.5934 0.1568 C 0 0 0 0 0 0 7.4850 4.3828 0.1842 C 0 0 0 0 0 0 8.1062 3.9557 1.3711 C 0 0 0 0 0 0 8.0191 4.7476 2.5303 C 0 0 0 0 0 0 7.3022 5.9640 2.5092 C 0 0 0 0 0 0 7.2358 6.8274 3.7374 C 0 0 0 0 0 0 7.7655 6.5082 4.7978 O 0 0 0 0 0 0 6.5527 7.9744 3.5767 N 0 0 0 0 0 0 6.4885 8.5976 4.3682 H 0 0 0 0 0 0 5.8811 8.3850 2.4444 N 0 0 0 0 0 0 3.6328 7.5380 0.2203 C 0 0 0 0 0 0 2.6605 8.2658 0.4396 O 0 0 0 0 0 0 3.5101 6.2152 0.0164 N 0 0 0 0 0 0 2.3267 5.5607 0.0519 N 0 0 0 0 0 0 2.3431 4.2839 -0.0979 C 0 0 0 0 0 0 1.1201 3.4527 -0.0777 C 0 0 0 0 0 0 1.2850 2.0597 -0.2564 C 0 0 0 0 0 0 0.1763 1.1915 -0.2517 C 0 0 0 0 0 0 -1.1181 1.7081 -0.0670 C 0 0 0 0 0 0 -1.2999 3.0911 0.1125 C 0 0 0 0 0 0 -0.1959 3.9660 0.1092 C 0 0 0 0 0 0 -0.4507 5.2963 0.2904 O 0 0 0 0 0 0 4.0444 15.6065 -0.6004 H 0 0 0 0 0 0 6.3562 14.9716 -1.2709 H 0 0 0 0 0 0 7.0136 12.5766 -1.3588 H 0 0 0 0 0 0 3.0258 11.4536 -0.1237 H 0 0 0 0 0 0 2.3862 13.8406 -0.0314 H 0 0 0 0 0 0 4.2267 9.9920 0.7272 H 0 0 0 0 0 0 6.3283 5.8858 -0.7845 H 0 0 0 0 0 0 7.5718 3.7831 -0.7110 H 0 0 0 0 0 0 8.6629 3.0291 1.3912 H 0 0 0 0 0 0 8.5117 4.4269 3.4386 H 0 0 0 0 0 0 4.3268 5.6445 -0.1401 H 0 0 0 0 0 0 3.2941 3.7697 -0.2468 H 0 0 0 0 0 0 2.2702 1.6400 -0.3996 H 0 0 0 0 0 0 0.3183 0.1289 -0.3894 H 0 0 0 0 0 0 -1.9729 1.0471 -0.0623 H 0 0 0 0 0 0 -2.2949 3.4879 0.2548 H 0 0 0 0 0 0 0.3473 5.8163 0.2785 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC01770953 > 10_S_9_24_12_11 > 18.3024 > 0.000122724 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC01770953-478 $$$$ ZINC01770953 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.6768 14.6492 -0.2595 C 0 0 0 0 0 0 5.9323 14.2335 -0.7423 C 0 0 0 0 0 0 6.1903 12.8634 -0.9458 C 0 0 0 0 0 0 5.2004 11.8980 -0.6590 C 0 0 0 0 0 0 3.9353 12.3252 -0.1899 C 0 0 0 0 0 0 3.6776 13.6955 0.0131 C 0 0 0 0 0 0 5.4864 10.4437 -0.8953 C 0 0 0 0 0 0 6.2596 10.0749 -1.7785 O 0 0 0 0 0 0 4.8992 9.5985 -0.0507 N 0 0 0 0 0 0 4.9818 8.1416 -0.1173 C 0 0 1 0 0 0 5.4711 7.8506 -1.0449 H 0 0 0 0 0 0 5.7015 7.5899 1.0883 C 0 0 0 0 0 0 6.5259 6.4301 1.0836 C 0 0 0 0 0 0 6.7975 5.6710 -0.0854 C 0 0 0 0 0 0 7.6103 4.5219 -0.0135 C 0 0 0 0 0 0 8.1498 4.1095 1.2189 C 0 0 0 0 0 0 7.8889 4.8529 2.3858 C 0 0 0 0 0 0 7.0851 6.0163 2.3203 C 0 0 0 0 0 0 6.7988 6.7946 3.4654 C 0 0 0 0 0 0 7.3481 6.4782 4.6711 O 0 0 0 0 0 0 6.0051 7.8810 3.4062 N 0 0 0 0 0 0 8.2337 6.1759 4.5688 H 0 0 0 0 0 0 5.4671 8.2652 2.2465 N 0 0 0 0 0 0 3.5719 7.5136 -0.1261 C 0 0 0 0 0 0 2.5772 8.2359 -0.2283 O 0 0 0 0 0 0 3.4783 6.1727 -0.0574 N 0 0 0 0 0 0 2.3040 5.5006 -0.0766 N 0 0 0 0 0 0 2.3410 4.2265 0.0903 C 0 0 0 0 0 0 1.1310 3.3761 0.0889 C 0 0 0 0 0 0 1.3194 1.9879 0.2814 C 0 0 0 0 0 0 0.2249 1.1019 0.2928 C 0 0 0 0 0 0 -1.0788 1.5957 0.1108 C 0 0 0 0 0 0 -1.2839 2.9738 -0.0812 C 0 0 0 0 0 0 -0.1943 3.8664 -0.0932 C 0 0 0 0 0 0 -0.4724 5.1907 -0.2832 O 0 0 0 0 0 0 4.4779 15.6998 -0.1049 H 0 0 0 0 0 0 6.6974 14.9646 -0.9598 H 0 0 0 0 0 0 7.1537 12.5489 -1.3225 H 0 0 0 0 0 0 3.1498 11.6090 0.0074 H 0 0 0 0 0 0 2.7103 14.0149 0.3734 H 0 0 0 0 0 0 4.3093 9.9664 0.6797 H 0 0 0 0 0 0 6.4306 5.9574 -1.0593 H 0 0 0 0 0 0 7.8274 3.9534 -0.9082 H 0 0 0 0 0 0 8.7661 3.2216 1.2661 H 0 0 0 0 0 0 8.2920 4.5102 3.3264 H 0 0 0 0 0 0 4.3098 5.6116 0.0585 H 0 0 0 0 0 0 3.3006 3.7297 0.2434 H 0 0 0 0 0 0 2.3120 1.5860 0.4238 H 0 0 0 0 0 0 0.3846 0.0434 0.4416 H 0 0 0 0 0 0 -1.9230 0.9213 0.1189 H 0 0 0 0 0 0 -2.2861 3.3534 -0.2199 H 0 0 0 0 0 0 0.3133 5.7286 -0.2553 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC01770953 > 10_S_9_24_12_11 > 18.315 > 0.000111155 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC01770953-479 $$$$ ZINC01770959 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.3325 14.5588 0.6719 C 0 0 0 0 0 0 5.6422 14.1958 1.0394 C 0 0 0 0 0 0 6.0139 12.8372 1.0715 C 0 0 0 0 0 0 5.0838 11.8321 0.7272 C 0 0 0 0 0 0 3.7643 12.2040 0.3750 C 0 0 0 0 0 0 3.3930 13.5629 0.3435 C 0 0 0 0 0 0 5.4921 10.3890 0.7801 C 0 0 0 0 0 0 6.3383 9.9870 1.5768 O 0 0 0 0 0 0 4.9199 9.5987 -0.1287 N 0 0 0 0 0 0 5.0432 8.1437 -0.2014 C 0 0 2 0 0 0 5.5133 7.8197 0.7254 H 0 0 0 0 0 0 5.8702 7.6871 -1.3960 C 0 0 0 0 0 0 6.6376 6.4054 -1.3786 C 0 0 0 0 0 0 6.7590 5.5942 -0.2213 C 0 0 0 0 0 0 7.4776 4.3837 -0.2646 C 0 0 0 0 0 0 8.0918 3.9679 -1.4592 C 0 0 0 0 0 0 7.9984 4.7712 -2.6101 C 0 0 0 0 0 0 7.2822 5.9875 -2.5729 C 0 0 0 0 0 0 7.2090 6.8630 -3.7923 C 0 0 0 0 0 0 7.7326 6.5540 -4.8587 O 0 0 0 0 0 0 6.5274 8.0086 -3.6164 N 0 0 0 0 0 0 6.4589 8.6394 -4.4014 H 0 0 0 0 0 0 5.8625 8.4083 -2.4764 N 0 0 0 0 0 0 3.6267 7.5407 -0.2476 C 0 0 0 0 0 0 2.6536 8.2710 -0.4541 O 0 0 0 0 0 0 3.5046 6.2160 -0.0559 N 0 0 0 0 0 0 2.3206 5.5625 -0.0908 N 0 0 0 0 0 0 2.3372 4.2843 0.0465 C 0 0 0 0 0 0 1.1135 3.4539 0.0257 C 0 0 0 0 0 0 1.2787 2.0592 0.1897 C 0 0 0 0 0 0 0.1695 1.1916 0.1832 C 0 0 0 0 0 0 -1.1257 1.7108 0.0116 C 0 0 0 0 0 0 -1.3078 3.0956 -0.1532 C 0 0 0 0 0 0 -0.2032 3.9698 -0.1481 C 0 0 0 0 0 0 -0.4583 5.3019 -0.3147 O 0 0 0 0 0 0 4.0464 15.6004 0.6499 H 0 0 0 0 0 0 6.3619 14.9582 1.3006 H 0 0 0 0 0 0 7.0188 12.5623 1.3610 H 0 0 0 0 0 0 3.0235 11.4528 0.1384 H 0 0 0 0 0 0 2.3842 13.8407 0.0733 H 0 0 0 0 0 0 4.2189 9.9992 -0.7339 H 0 0 0 0 0 0 6.3272 5.8776 0.7254 H 0 0 0 0 0 0 7.5693 3.7752 0.6241 H 0 0 0 0 0 0 8.6480 3.0414 -1.4915 H 0 0 0 0 0 0 8.4856 4.4591 -3.5242 H 0 0 0 0 0 0 4.3218 5.6434 0.0902 H 0 0 0 0 0 0 3.2888 3.7681 0.1847 H 0 0 0 0 0 0 2.2645 1.6375 0.3227 H 0 0 0 0 0 0 0.3116 0.1277 0.3096 H 0 0 0 0 0 0 -1.9809 1.0503 0.0056 H 0 0 0 0 0 0 -2.3034 3.4943 -0.2855 H 0 0 0 0 0 0 0.3400 5.8213 -0.3026 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC01770959 > 10_R_9_24_12_11 > 18.3024 > 8.89153e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC01770959-480 $$$$ ZINC01770959 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.6449 14.6391 0.2940 C 0 0 0 0 0 0 5.9024 14.2220 0.7703 C 0 0 0 0 0 0 6.1646 12.8507 0.9593 C 0 0 0 0 0 0 5.1768 11.8854 0.6646 C 0 0 0 0 0 0 3.9097 12.3139 0.2021 C 0 0 0 0 0 0 3.6478 13.6854 0.0135 C 0 0 0 0 0 0 5.4672 10.4296 0.8856 C 0 0 0 0 0 0 6.2431 10.0540 1.7636 O 0 0 0 0 0 0 4.8808 9.5914 0.0335 N 0 0 0 0 0 0 4.9676 8.1342 0.0852 C 0 0 2 0 0 0 5.4594 7.8351 1.0089 H 0 0 0 0 0 0 5.6865 7.5967 -1.1273 C 0 0 0 0 0 0 6.5141 6.4392 -1.1359 C 0 0 0 0 0 0 6.7901 5.6691 0.0249 C 0 0 0 0 0 0 7.6059 4.5230 -0.0602 C 0 0 0 0 0 0 8.1441 4.1246 -1.2977 C 0 0 0 0 0 0 7.8790 4.8791 -2.4566 C 0 0 0 0 0 0 7.0721 6.0395 -2.3778 C 0 0 0 0 0 0 6.7815 6.8286 -3.5143 C 0 0 0 0 0 0 7.3294 6.5259 -4.7242 O 0 0 0 0 0 0 5.9849 7.9122 -3.4426 N 0 0 0 0 0 0 8.2160 6.2251 -4.6266 H 0 0 0 0 0 0 5.4481 8.2830 -2.2781 N 0 0 0 0 0 0 3.5595 7.5022 0.0903 C 0 0 0 0 0 0 2.5629 8.2206 0.2016 O 0 0 0 0 0 0 3.4694 6.1617 0.0082 N 0 0 0 0 0 0 2.2970 5.4863 0.0227 N 0 0 0 0 0 0 2.3371 4.2140 -0.1571 C 0 0 0 0 0 0 1.1295 3.3603 -0.1621 C 0 0 0 0 0 0 1.3214 1.9746 -0.3689 C 0 0 0 0 0 0 0.2293 1.0858 -0.3872 C 0 0 0 0 0 0 -1.0754 1.5741 -0.1978 C 0 0 0 0 0 0 -1.2840 2.9496 0.0086 C 0 0 0 0 0 0 -0.1967 3.8451 0.0275 C 0 0 0 0 0 0 -0.4782 5.1666 0.2315 O 0 0 0 0 0 0 4.4427 15.6907 0.1504 H 0 0 0 0 0 0 6.6658 14.9531 0.9937 H 0 0 0 0 0 0 7.1295 12.5351 1.3311 H 0 0 0 0 0 0 3.1257 11.5975 -0.0010 H 0 0 0 0 0 0 2.6789 14.0057 -0.3418 H 0 0 0 0 0 0 4.2886 9.9650 -0.6920 H 0 0 0 0 0 0 6.4242 5.9446 1.0023 H 0 0 0 0 0 0 7.8263 3.9461 0.8283 H 0 0 0 0 0 0 8.7629 3.2390 -1.3550 H 0 0 0 0 0 0 8.2813 4.5471 -3.4013 H 0 0 0 0 0 0 4.3022 5.6042 -0.1149 H 0 0 0 0 0 0 3.2978 3.7215 -0.3170 H 0 0 0 0 0 0 2.3148 1.5769 -0.5173 H 0 0 0 0 0 0 0.3916 0.0293 -0.5471 H 0 0 0 0 0 0 -1.9177 0.8975 -0.2111 H 0 0 0 0 0 0 -2.2869 3.3250 0.1530 H 0 0 0 0 0 0 0.3060 5.7069 0.2075 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC01770959 > 10_R_9_24_12_11 > 18.315 > 0.000102789 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC01770959-481 $$$$ ZINC01771912 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3992 2.6931 -0.7950 C 0 0 0 0 0 0 -0.9667 1.7103 -1.7069 C 0 0 0 0 0 0 0.3312 1.1733 -1.6014 C 0 0 0 0 0 0 1.2005 1.6249 -0.5865 C 0 0 0 0 0 0 0.7626 2.6015 0.3332 C 0 0 0 0 0 0 -0.5357 3.1374 0.2256 C 0 0 0 0 0 0 2.5450 1.0389 -0.4749 C 0 0 0 0 0 0 3.6971 1.7504 -0.4911 C 0 0 0 0 0 0 3.7986 3.1923 -0.7065 C 0 0 0 0 0 0 4.9871 3.8304 -0.7136 C 0 0 0 0 0 0 6.2239 3.0879 -0.5075 C 0 0 0 0 0 0 6.2346 1.7528 -0.3142 C 0 0 0 0 0 0 4.9705 0.9929 -0.2977 C 0 0 0 0 0 0 4.9983 -0.2738 -0.1147 N 0 0 0 0 0 0 3.7996 -1.0039 -0.0880 C 0 0 0 0 0 0 3.8037 -2.2870 0.0922 N 0 0 0 0 0 0 2.5942 -2.9899 0.1010 C 0 0 0 0 0 0 1.9880 -3.3306 1.3269 C 0 0 0 0 0 0 0.7603 -4.0212 1.3457 C 0 0 0 0 0 0 0.1201 -4.3782 0.1349 C 0 0 0 0 0 0 0.7480 -4.0620 -1.0898 C 0 0 0 0 0 0 1.9771 -3.3747 -1.1082 C 0 0 0 0 0 0 -1.1837 -5.1260 0.1328 C 0 0 0 0 0 0 -1.5012 -5.8567 -0.8037 O 0 0 0 0 0 0 -1.9872 -4.8899 1.1727 N 0 0 0 0 0 0 -3.2987 -5.4774 1.3858 C 0 0 0 0 0 0 -3.5052 -5.6940 2.8897 C 0 0 0 0 0 0 -3.1696 -4.5042 3.5854 O 0 0 0 0 0 0 2.5891 -0.3287 -0.2539 N 0 0 0 0 0 0 1.7185 -0.8402 -0.2099 H 0 0 0 0 0 0 5.0455 5.5331 -0.9800 Cl 0 0 0 0 0 0 -2.3956 3.1039 -0.8763 H 0 0 0 0 0 0 -1.6310 1.3680 -2.4876 H 0 0 0 0 0 0 0.6599 0.4210 -2.3046 H 0 0 0 0 0 0 1.4176 2.9361 1.1250 H 0 0 0 0 0 0 -0.8711 3.8864 0.9286 H 0 0 0 0 0 0 2.9043 3.7720 -0.8791 H 0 0 0 0 0 0 7.1622 3.6229 -0.5139 H 0 0 0 0 0 0 7.1449 1.1912 -0.1632 H 0 0 0 0 0 0 2.4690 -3.0619 2.2567 H 0 0 0 0 0 0 0.3245 -4.2815 2.2992 H 0 0 0 0 0 0 0.2852 -4.3551 -2.0220 H 0 0 0 0 0 0 2.4482 -3.1430 -2.0530 H 0 0 0 0 0 0 -1.6873 -4.2513 1.8952 H 0 0 0 0 0 0 -4.0519 -4.7945 0.9911 H 0 0 0 0 0 0 -3.4097 -6.4221 0.8495 H 0 0 0 0 0 0 -4.5406 -5.9699 3.0959 H 0 0 0 0 0 0 -2.8750 -6.5102 3.2471 H 0 0 0 0 0 0 -3.3547 -4.6265 4.5059 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC01771912 > -8.66708 > 0.000141154 > 1 > ZINC01771912-482 $$$$ ZINC01783156 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.0664 2.5347 -0.0675 C 0 0 0 0 0 0 1.5102 1.5850 1.0485 C 0 0 0 0 0 0 0.6857 1.7844 2.1859 O 0 0 0 0 0 0 0.8944 1.0496 3.2967 C 0 0 0 0 0 0 1.7822 0.1981 3.3765 O 0 0 0 0 0 0 -0.0590 1.3788 4.4037 C 0 0 0 0 0 0 -1.0525 2.3632 4.2281 C 0 0 0 0 0 0 -1.9341 2.6964 5.1868 N 0 0 0 0 0 0 -1.8243 2.0377 6.3300 C 0 0 0 0 0 0 -0.9398 1.0989 6.6286 N 0 0 0 0 0 0 -0.0626 0.7674 5.6765 C 0 0 0 0 0 0 0.7923 -0.1859 6.0572 N 0 0 0 0 0 0 -2.9580 2.4491 7.6321 S 0 0 0 0 0 0 -4.1785 3.4493 6.7370 C 0 0 0 0 0 0 -5.3703 3.8370 7.5732 C 0 0 0 0 0 0 -5.2527 5.0444 8.3763 N 0 0 0 0 0 0 -6.2793 5.3442 9.1062 C 0 0 0 0 0 0 -7.4118 4.5460 9.0959 N 0 0 0 0 0 0 -8.2184 4.7567 9.6581 H 0 0 0 0 0 0 -7.5115 3.4019 8.3206 C 0 0 0 0 0 0 -8.6326 2.7604 8.4093 N 0 0 0 0 0 0 -8.8089 1.5808 7.6790 C 0 0 0 0 0 0 -9.8254 1.5277 6.7023 C 0 0 0 0 0 0 -10.0475 0.3460 5.9683 C 0 0 0 0 0 0 -9.2614 -0.7947 6.2142 C 0 0 0 0 0 0 -8.2563 -0.7565 7.1978 C 0 0 0 0 0 0 -8.0345 0.4241 7.9332 C 0 0 0 0 0 0 -9.4754 -1.9293 5.5077 F 0 0 0 0 0 0 -6.4004 3.0650 7.5242 N 0 0 0 0 0 0 -6.2932 6.4601 9.9174 N 0 0 0 0 0 0 0.0299 2.3502 -0.3506 H 0 0 0 0 0 0 1.1501 3.5754 0.2465 H 0 0 0 0 0 0 1.6839 2.4031 -0.9561 H 0 0 0 0 0 0 1.4353 0.5492 0.7137 H 0 0 0 0 0 0 2.5530 1.7714 1.3096 H 0 0 0 0 0 0 -1.1631 2.9111 3.3040 H 0 0 0 0 0 0 1.4950 -0.5408 5.4213 H 0 0 0 0 0 0 0.7221 -0.5971 6.9747 H 0 0 0 0 0 0 -3.6943 4.3531 6.3671 H 0 0 0 0 0 0 -4.5187 2.8936 5.8621 H 0 0 0 0 0 0 -10.4353 2.3979 6.5101 H 0 0 0 0 0 0 -10.8212 0.3107 5.2166 H 0 0 0 0 0 0 -7.6568 -1.6340 7.3870 H 0 0 0 0 0 0 -7.2607 0.4437 8.6868 H 0 0 0 0 0 0 -5.4884 7.0697 9.9736 H 0 0 0 0 0 0 -7.0403 6.7574 10.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 29 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC01783156 > -140.861 > 7.14308e-05 > 1 > ZINC01783156-483 $$$$ ZINC01789886 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.0940 -0.7260 2.5687 C 0 0 0 0 0 0 -0.3452 0.0198 1.3866 O 0 0 0 0 0 0 0.2052 1.2783 1.2845 C 0 0 0 0 0 0 -0.0334 1.9852 0.0903 C 0 0 0 0 0 0 0.4911 3.2771 -0.1054 C 0 0 0 0 0 0 1.2756 3.8862 0.9016 C 0 0 0 0 0 0 1.5048 3.1871 2.1043 C 0 0 0 0 0 0 0.9815 1.8945 2.2957 C 0 0 0 0 0 0 1.8331 5.1880 0.7928 N 0 0 0 0 0 0 2.0604 5.9286 -0.3061 C 0 0 0 0 0 0 1.8076 5.5886 -1.4588 O 0 0 0 0 0 0 2.7450 7.2681 -0.0783 C 0 0 0 0 0 0 4.1799 7.0571 -0.0475 N 0 0 0 0 0 0 5.0452 6.9497 -1.0687 C 0 0 0 0 0 0 6.3055 6.7322 -0.7073 N 0 0 0 0 0 0 6.2684 6.6467 0.6691 N 0 0 0 0 0 0 4.9894 6.8324 1.0035 C 0 0 0 0 0 0 4.3855 6.7537 2.6534 S 0 0 0 0 0 0 5.2434 5.2265 3.1371 C 0 0 0 0 0 0 4.7175 4.6664 4.4520 C 0 0 0 0 0 0 4.1816 3.5611 4.4622 O 0 0 0 0 0 0 4.8473 5.4698 5.5216 N 0 0 0 0 0 0 4.4638 5.2423 6.8709 C 0 0 0 0 0 0 4.3503 6.3692 7.7111 C 0 0 0 0 0 0 3.9905 6.2234 9.0650 C 0 0 0 0 0 0 3.7445 4.9386 9.6072 C 0 0 0 0 0 0 3.8707 3.8151 8.7683 C 0 0 0 0 0 0 4.2299 3.9575 7.4146 C 0 0 0 0 0 0 3.3887 4.7027 10.9167 O 0 0 0 0 0 0 3.2494 5.8172 11.7854 C 0 0 0 0 0 0 4.6143 7.0413 -2.3748 N 0 0 0 0 0 0 0.9733 -0.9020 2.7101 H 0 0 0 0 0 0 -0.4981 -0.2249 3.4494 H 0 0 0 0 0 0 -0.5805 -1.6981 2.4909 H 0 0 0 0 0 0 -0.6281 1.5285 -0.6871 H 0 0 0 0 0 0 0.2716 3.7799 -1.0350 H 0 0 0 0 0 0 2.0935 3.6272 2.8958 H 0 0 0 0 0 0 1.1937 1.3984 3.2304 H 0 0 0 0 0 0 2.1601 5.5842 1.6606 H 0 0 0 0 0 0 2.5003 7.9573 -0.8873 H 0 0 0 0 0 0 2.4105 7.7335 0.8486 H 0 0 0 0 0 0 5.1100 4.4766 2.3554 H 0 0 0 0 0 0 6.3152 5.4111 3.2186 H 0 0 0 0 0 0 5.2164 6.3854 5.3172 H 0 0 0 0 0 0 4.5319 7.3614 7.3249 H 0 0 0 0 0 0 3.9105 7.1146 9.6678 H 0 0 0 0 0 0 3.6919 2.8288 9.1707 H 0 0 0 0 0 0 4.3264 3.0636 6.8172 H 0 0 0 0 0 0 2.4706 6.4979 11.4389 H 0 0 0 0 0 0 2.9627 5.4666 12.7768 H 0 0 0 0 0 0 4.1884 6.3627 11.8878 H 0 0 0 0 0 0 3.6458 6.8305 -2.5802 H 0 0 0 0 0 0 5.2757 6.7746 -3.0887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01789886 > -56.1654 > 0.000102684 > 1 > ZINC01789886-484 $$$$ ZINC01790855 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.0683 0.0677 -1.0214 C 0 0 0 0 0 0 1.5547 -0.5880 0.1112 C 0 0 0 0 0 0 0.8330 0.1409 1.0733 C 0 0 0 0 0 0 0.6213 1.5242 0.9123 C 0 0 0 0 0 0 1.1414 2.2009 -0.2272 C 0 0 0 0 0 0 1.8609 1.4508 -1.1862 C 0 0 0 0 0 0 0.9732 3.6567 -0.4739 C 0 0 0 0 0 0 0.4446 4.4827 0.3350 N 0 0 0 0 0 0 0.2973 5.8255 -0.0232 N 0 0 0 0 0 0 0.2469 6.7905 0.9904 C 0 0 0 0 0 0 0.0980 8.0641 0.4887 C 0 0 0 0 0 0 0.0262 7.8623 -0.9222 C 0 0 0 0 0 0 0.1476 6.4870 -1.2466 C 0 0 0 0 0 0 0.1137 5.9704 -2.5101 N 0 0 0 0 0 0 -0.0467 6.9056 -3.4778 C 0 0 0 0 0 0 -0.1024 6.4931 -4.8257 C 0 0 0 0 0 0 -0.2645 7.4234 -5.8685 C 0 0 0 0 0 0 -0.3737 8.7919 -5.5705 C 0 0 0 0 0 0 -0.3204 9.2206 -4.2318 C 0 0 0 0 0 0 -0.1590 8.3020 -3.1739 C 0 0 0 0 0 0 -0.1144 8.7690 -1.9002 N 0 0 0 0 0 0 0.0098 9.3734 1.1808 C 0 0 0 0 0 0 -0.7222 10.2821 0.7923 O 0 0 0 0 0 0 0.8108 9.5165 2.2459 N 0 0 0 0 0 0 0.9244 10.7114 3.0725 C 0 0 0 0 0 0 1.9535 11.6887 2.4690 C 0 0 0 0 0 0 2.1503 12.9225 3.3645 C 0 0 0 0 0 0 2.5461 12.5195 4.7938 C 0 0 0 0 0 0 1.5178 11.5508 5.3991 C 0 0 0 0 0 0 1.3234 10.3141 4.5069 C 0 0 0 0 0 0 0.3552 6.4418 2.3411 N 0 0 0 0 0 0 -0.0984 2.1687 1.8786 O 0 0 0 0 0 0 2.6216 -0.4901 -1.7636 H 0 0 0 0 0 0 1.7104 -1.6491 0.2431 H 0 0 0 0 0 0 0.4347 -0.3643 1.9416 H 0 0 0 0 0 0 2.2650 1.9357 -2.0635 H 0 0 0 0 0 0 1.3628 4.0036 -1.4343 H 0 0 0 0 0 0 -0.0203 5.4423 -5.0607 H 0 0 0 0 0 0 -0.3060 7.0857 -6.8941 H 0 0 0 0 0 0 -0.4998 9.5141 -6.3643 H 0 0 0 0 0 0 -0.4070 10.2733 -4.0052 H 0 0 0 0 0 0 1.3803 8.7156 2.4766 H 0 0 0 0 0 0 -0.0478 11.2086 3.1145 H 0 0 0 0 0 0 2.9111 11.1849 2.3313 H 0 0 0 0 0 0 1.6275 12.0074 1.4774 H 0 0 0 0 0 0 1.2273 13.5037 3.3896 H 0 0 0 0 0 0 2.9120 13.5747 2.9358 H 0 0 0 0 0 0 2.6342 13.4084 5.4199 H 0 0 0 0 0 0 3.5316 12.0515 4.7839 H 0 0 0 0 0 0 0.5630 12.0635 5.5255 H 0 0 0 0 0 0 1.8368 11.2446 6.3960 H 0 0 0 0 0 0 0.5600 9.6679 4.9423 H 0 0 0 0 0 0 2.2484 9.7358 4.4910 H 0 0 0 0 0 0 0.4272 5.4621 2.5821 H 0 0 0 0 0 0 0.0601 7.0298 3.1081 H 0 0 0 0 0 0 -0.2289 3.0834 1.6552 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01790855 > 73.06 > 6.04454e-05 > 1 > ZINC01790855-485 $$$$ ZINC01793460 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.0528 1.6378 0.3069 C 0 0 0 0 0 0 1.3118 2.2496 0.4585 C 0 0 0 0 0 0 2.4842 1.4685 0.4317 C 0 0 0 0 0 0 2.4051 0.0679 0.2433 C 0 0 0 0 0 0 1.1369 -0.5385 0.1093 C 0 0 0 0 0 0 -0.0350 0.2431 0.1357 C 0 0 0 0 0 0 3.6426 -0.7810 0.2269 C 0 0 0 0 0 0 3.6346 -1.9404 0.6368 O 0 0 0 0 0 0 4.7204 -0.2108 -0.3126 N 0 0 0 0 0 0 6.0725 -0.7667 -0.3239 C 0 0 1 0 0 0 6.0700 -1.6172 0.3554 H 0 0 0 0 0 0 6.5103 -1.2079 -1.7145 C 0 0 0 0 0 0 7.5074 -2.3021 -1.9159 C 0 0 0 0 0 0 8.0165 -3.0881 -0.8504 C 0 0 0 0 0 0 8.9712 -4.0947 -1.0928 C 0 0 0 0 0 0 9.4264 -4.3380 -2.4007 C 0 0 0 0 0 0 8.9160 -3.5815 -3.4710 C 0 0 0 0 0 0 7.9565 -2.5726 -3.2356 C 0 0 0 0 0 0 7.3859 -1.7854 -4.3816 C 0 0 0 0 0 0 7.7403 -1.9605 -5.5438 O 0 0 0 0 0 0 6.4569 -0.8798 -4.0286 N 0 0 0 0 0 0 6.0321 -0.3323 -4.7624 H 0 0 0 0 0 0 6.0404 -0.5783 -2.7490 N 0 0 0 0 0 0 7.0340 0.2918 0.2484 C 0 0 0 0 0 0 6.6481 1.4554 0.3926 O 0 0 0 0 0 0 8.2755 -0.1081 0.5735 N 0 0 0 0 0 0 9.2278 0.7156 1.0702 N 0 0 0 0 0 0 10.3926 0.2142 1.2804 C 0 0 0 0 0 0 11.5035 1.0153 1.8184 C 0 0 0 0 0 0 11.3454 2.3848 2.1367 C 0 0 0 0 0 0 12.4255 3.1290 2.6507 C 0 0 0 0 0 0 13.6740 2.5090 2.8507 C 0 0 0 0 0 0 13.8400 1.1479 2.5367 C 0 0 0 0 0 0 12.7599 0.4040 2.0228 C 0 0 0 0 0 0 14.7275 3.2160 3.3471 O 0 0 0 0 0 0 -0.8460 2.2370 0.3299 H 0 0 0 0 0 0 1.3786 3.3185 0.6020 H 0 0 0 0 0 0 3.4407 1.9537 0.5691 H 0 0 0 0 0 0 1.0649 -1.6102 -0.0155 H 0 0 0 0 0 0 -1.0008 -0.2292 0.0283 H 0 0 0 0 0 0 4.6538 0.7525 -0.6052 H 0 0 0 0 0 0 7.6846 -2.9578 0.1673 H 0 0 0 0 0 0 9.3495 -4.6916 -0.2747 H 0 0 0 0 0 0 10.1558 -5.1139 -2.5876 H 0 0 0 0 0 0 9.2542 -3.7804 -4.4791 H 0 0 0 0 0 0 8.5591 -1.0631 0.4208 H 0 0 0 0 0 0 10.5869 -0.8366 1.0587 H 0 0 0 0 0 0 10.3928 2.8743 1.9882 H 0 0 0 0 0 0 12.2814 4.1731 2.8864 H 0 0 0 0 0 0 14.7989 0.6743 2.6906 H 0 0 0 0 0 0 12.9075 -0.6399 1.7873 H 0 0 0 0 0 0 14.5296 4.1219 3.5282 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01793460 > 10_S_9_24_12_11 > 9.40811 > 5.13713e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC01793460-486 $$$$ ZINC01793460 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0639 1.4840 -0.1664 C 0 0 0 0 0 0 1.1580 2.1509 0.0447 C 0 0 0 0 0 0 2.3469 1.4121 0.2065 C 0 0 0 0 0 0 2.3229 -0.0018 0.1485 C 0 0 0 0 0 0 1.0898 -0.6620 -0.0467 C 0 0 0 0 0 0 -0.0986 0.0772 -0.2087 C 0 0 0 0 0 0 3.5774 -0.8045 0.3342 C 0 0 0 0 0 0 3.5561 -1.9220 0.8487 O 0 0 0 0 0 0 4.6888 -0.2523 -0.1479 N 0 0 0 0 0 0 6.0323 -0.8143 -0.0343 C 0 0 1 0 0 0 6.0068 -1.6780 0.6274 H 0 0 0 0 0 0 6.5814 -1.1712 -1.3935 C 0 0 0 0 0 0 7.4646 -2.2561 -1.6545 C 0 0 0 0 0 0 7.9036 -3.1623 -0.6531 C 0 0 0 0 0 0 8.7946 -4.2044 -0.9791 C 0 0 0 0 0 0 9.2659 -4.3495 -2.2969 C 0 0 0 0 0 0 8.8376 -3.4594 -3.3003 C 0 0 0 0 0 0 7.9320 -2.4180 -2.9845 C 0 0 0 0 0 0 7.4719 -1.5032 -3.9595 C 0 0 0 0 0 0 7.8433 -1.6377 -5.2632 O 0 0 0 0 0 0 6.6370 -0.4930 -3.6490 N 0 0 0 0 0 0 7.9237 -2.5454 -5.4987 H 0 0 0 0 0 0 6.2072 -0.3297 -2.3958 N 0 0 0 0 0 0 7.0038 0.2120 0.5863 C 0 0 0 0 0 0 6.5699 1.2824 1.0202 O 0 0 0 0 0 0 8.3048 -0.1252 0.6632 N 0 0 0 0 0 0 9.2622 0.6665 1.2010 N 0 0 0 0 0 0 10.4777 0.2546 1.1313 C 0 0 0 0 0 0 11.5996 1.0319 1.6811 C 0 0 0 0 0 0 11.3985 2.2843 2.3077 C 0 0 0 0 0 0 12.4902 3.0084 2.8261 C 0 0 0 0 0 0 13.7934 2.4850 2.7221 C 0 0 0 0 0 0 14.0024 1.2405 2.1004 C 0 0 0 0 0 0 12.9107 0.5170 1.5817 C 0 0 0 0 0 0 14.8586 3.1737 3.2190 O 0 0 0 0 0 0 -0.9752 2.0512 -0.2891 H 0 0 0 0 0 0 1.1837 3.2303 0.0877 H 0 0 0 0 0 0 3.2728 1.9407 0.3857 H 0 0 0 0 0 0 1.0579 -1.7424 -0.0739 H 0 0 0 0 0 0 -1.0366 -0.4364 -0.3626 H 0 0 0 0 0 0 4.6344 0.6495 -0.5957 H 0 0 0 0 0 0 7.5529 -3.1116 0.3665 H 0 0 0 0 0 0 9.1172 -4.9015 -0.2170 H 0 0 0 0 0 0 9.9563 -5.1474 -2.5362 H 0 0 0 0 0 0 9.2269 -3.5727 -4.3001 H 0 0 0 0 0 0 8.6254 -0.9961 0.2668 H 0 0 0 0 0 0 10.7082 -0.6985 0.6521 H 0 0 0 0 0 0 10.4037 2.6992 2.3938 H 0 0 0 0 0 0 12.3123 3.9626 3.2996 H 0 0 0 0 0 0 15.0033 0.8414 2.0211 H 0 0 0 0 0 0 13.0917 -0.4361 1.1069 H 0 0 0 0 0 0 14.6292 4.0027 3.6099 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01793460 > 10_S_9_24_12_11 > 9.34419 > 4.55944e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC01793460-487 $$$$ ZINC01793463 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.7161 8.5826 0.6899 C 0 0 0 0 0 0 2.0349 8.2307 1.0347 C 0 0 0 0 0 0 2.4184 6.8752 1.0606 C 0 0 0 0 0 0 1.4908 5.8623 0.7326 C 0 0 0 0 0 0 0.1624 6.2231 0.4033 C 0 0 0 0 0 0 -0.2207 7.5789 0.3779 C 0 0 0 0 0 0 1.9120 4.4226 0.7788 C 0 0 0 0 0 0 2.7759 4.0283 1.5602 O 0 0 0 0 0 0 1.3297 3.6271 -0.1189 N 0 0 0 0 0 0 1.4599 2.1728 -0.1918 C 0 0 2 0 0 0 1.9453 1.8527 0.7285 H 0 0 0 0 0 0 2.2722 1.7195 -1.3979 C 0 0 0 0 0 0 3.0462 0.4415 -1.3907 C 0 0 0 0 0 0 3.1868 -0.3692 -0.2352 C 0 0 0 0 0 0 3.9110 -1.5759 -0.2881 C 0 0 0 0 0 0 4.5120 -1.9883 -1.4905 C 0 0 0 0 0 0 4.3997 -1.1853 -2.6399 C 0 0 0 0 0 0 3.6775 0.0272 -2.5933 C 0 0 0 0 0 0 3.5838 0.9022 -3.8115 C 0 0 0 0 0 0 4.0952 0.5963 -4.8848 O 0 0 0 0 0 0 2.8986 2.0442 -3.6267 N 0 0 0 0 0 0 2.8163 2.6746 -4.4107 H 0 0 0 0 0 0 2.2469 2.4407 -2.4780 N 0 0 0 0 0 0 0.0459 1.5625 -0.2166 C 0 0 0 0 0 0 -0.9314 2.2896 -0.4161 O 0 0 0 0 0 0 -0.0624 0.2380 -0.0139 N 0 0 0 0 0 0 -1.2376 -0.4333 -0.0247 N 0 0 0 0 0 0 -1.1913 -1.7094 0.1223 C 0 0 0 0 0 0 -2.4053 -2.5409 0.1273 C 0 0 0 0 0 0 -3.6931 -1.9756 -0.0272 C 0 0 0 0 0 0 -4.8395 -2.7944 -0.0187 C 0 0 0 0 0 0 -4.7072 -4.1868 0.1445 C 0 0 0 0 0 0 -3.4306 -4.7573 0.2985 C 0 0 0 0 0 0 -2.2845 -3.9383 0.2899 C 0 0 0 0 0 0 -5.8067 -4.9912 0.1548 O 0 0 0 0 0 0 0.4211 9.6219 0.6725 H 0 0 0 0 0 0 2.7527 8.9990 1.2832 H 0 0 0 0 0 0 3.4304 6.6086 1.3327 H 0 0 0 0 0 0 -0.5759 5.4654 0.1795 H 0 0 0 0 0 0 -1.2361 7.8482 0.1250 H 0 0 0 0 0 0 0.6130 4.0204 -0.7103 H 0 0 0 0 0 0 2.7651 -0.0883 0.7167 H 0 0 0 0 0 0 4.0165 -2.1843 0.5992 H 0 0 0 0 0 0 5.0721 -2.9122 -1.5302 H 0 0 0 0 0 0 4.8765 -1.4949 -3.5604 H 0 0 0 0 0 0 0.7620 -0.3249 0.1246 H 0 0 0 0 0 0 -0.2315 -2.2138 0.2477 H 0 0 0 0 0 0 -3.8102 -0.9081 -0.1535 H 0 0 0 0 0 0 -5.8122 -2.3406 -0.1383 H 0 0 0 0 0 0 -3.3313 -5.8260 0.4231 H 0 0 0 0 0 0 -1.3130 -4.3954 0.4091 H 0 0 0 0 0 0 -6.6220 -4.5270 0.0433 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01793463 > 10_R_9_24_12_11 > 9.40811 > 9.76294e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC01793463-488 $$$$ ZINC01793463 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0330 8.6700 0.3313 C 0 0 0 0 0 0 2.2976 8.2588 0.7936 C 0 0 0 0 0 0 2.5698 6.8884 0.9750 C 0 0 0 0 0 0 1.5850 5.9183 0.6866 C 0 0 0 0 0 0 0.3108 6.3408 0.2382 C 0 0 0 0 0 0 0.0389 7.7114 0.0571 C 0 0 0 0 0 0 1.8863 4.4634 0.8994 C 0 0 0 0 0 0 2.6740 4.0897 1.7677 O 0 0 0 0 0 0 1.2948 3.6247 0.0513 N 0 0 0 0 0 0 1.3890 2.1676 0.0965 C 0 0 2 0 0 0 1.8965 1.8676 1.0114 H 0 0 0 0 0 0 2.0916 1.6371 -1.1287 C 0 0 0 0 0 0 2.9154 0.4769 -1.1553 C 0 0 0 0 0 0 3.2038 -0.3011 -0.0027 C 0 0 0 0 0 0 4.0133 -1.4501 -0.1054 C 0 0 0 0 0 0 4.5337 -1.8430 -1.3522 C 0 0 0 0 0 0 4.2576 -1.0800 -2.5029 C 0 0 0 0 0 0 3.4565 0.0834 -2.4066 C 0 0 0 0 0 0 3.1558 0.8821 -3.5339 C 0 0 0 0 0 0 3.6879 0.5860 -4.7524 O 0 0 0 0 0 0 2.3656 1.9692 -3.4449 N 0 0 0 0 0 0 4.5584 0.2391 -4.6647 H 0 0 0 0 0 0 1.8435 2.3334 -2.2716 N 0 0 0 0 0 0 -0.0160 1.5292 0.1193 C 0 0 0 0 0 0 -1.0140 2.2471 0.2238 O 0 0 0 0 0 0 -0.0941 0.1866 0.0601 N 0 0 0 0 0 0 -1.2562 -0.5069 0.0920 N 0 0 0 0 0 0 -1.1883 -1.7815 -0.0590 C 0 0 0 0 0 0 -2.3861 -2.6360 -0.0423 C 0 0 0 0 0 0 -3.6818 -2.0947 0.1303 C 0 0 0 0 0 0 -4.8124 -2.9352 0.1427 C 0 0 0 0 0 0 -4.6560 -4.3255 -0.0174 C 0 0 0 0 0 0 -3.3714 -4.8721 -0.1899 C 0 0 0 0 0 0 -2.2412 -4.0314 -0.2028 C 0 0 0 0 0 0 -5.7400 -5.1507 -0.0073 O 0 0 0 0 0 0 0.8233 9.7209 0.1934 H 0 0 0 0 0 0 3.0590 8.9935 1.0120 H 0 0 0 0 0 0 3.5403 6.5772 1.3359 H 0 0 0 0 0 0 -0.4706 5.6202 0.0399 H 0 0 0 0 0 0 -0.9352 8.0271 -0.2877 H 0 0 0 0 0 0 0.6911 3.9963 -0.6656 H 0 0 0 0 0 0 2.8516 -0.0299 0.9809 H 0 0 0 0 0 0 4.2423 -2.0338 0.7765 H 0 0 0 0 0 0 5.1474 -2.7312 -1.4230 H 0 0 0 0 0 0 4.6469 -1.4090 -3.4539 H 0 0 0 0 0 0 0.7435 -0.3636 -0.0585 H 0 0 0 0 0 0 -0.2218 -2.2664 -0.2074 H 0 0 0 0 0 0 -3.8173 -1.0290 0.2533 H 0 0 0 0 0 0 -5.7915 -2.4992 0.2754 H 0 0 0 0 0 0 -3.2540 -5.9391 -0.3134 H 0 0 0 0 0 0 -1.2633 -4.4699 -0.3376 H 0 0 0 0 0 0 -6.5628 -4.6996 0.1036 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01793463 > 10_R_9_24_12_11 > 9.34419 > 6.1045e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC01793463-489 $$$$ ZINC01794200 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.7282 3.6092 0.3169 C 0 0 0 0 0 0 0.7394 2.1729 0.3144 N 0 0 0 0 0 0 -0.3727 1.3682 0.1395 C 0 0 0 0 0 0 -0.3367 0.0311 0.1421 C 0 0 0 0 0 0 0.9163 -0.6931 0.3610 C 0 0 0 0 0 0 1.0694 -1.9114 0.4174 O 0 0 0 0 0 0 2.0162 0.1513 0.5305 N 0 0 0 0 0 0 2.9098 -0.2882 0.6812 H 0 0 0 0 0 0 1.9915 1.5463 0.5139 C 0 0 0 0 0 0 3.0333 2.1766 0.6735 O 0 0 0 0 0 0 -1.6077 -0.4655 -0.0768 N 0 0 0 0 0 0 -2.4606 0.6295 -0.1905 C 0 0 0 0 0 0 -3.7325 0.5561 -0.4033 N 0 0 0 0 0 0 -4.3529 1.7612 -0.3306 N 0 0 0 0 0 0 -5.7095 1.9059 -0.6326 C 0 0 0 0 0 0 -6.4814 0.8923 -1.0680 C 0 0 0 0 0 0 -6.2591 3.2495 -0.3778 C 0 0 0 0 0 0 -5.5583 4.4024 -0.7945 C 0 0 0 0 0 0 -6.0870 5.6876 -0.5610 C 0 0 0 0 0 0 -7.3310 5.8479 0.0918 C 0 0 0 0 0 0 -8.0347 4.6920 0.5011 C 0 0 0 0 0 0 -7.5057 3.4073 0.2653 C 0 0 0 0 0 0 -7.8848 7.1955 0.3385 N 0 3 0 0 0 0 -8.9748 7.2813 0.8952 O 0 0 0 0 0 0 -7.2265 8.1662 -0.0223 O 0 5 0 0 0 0 -1.6738 1.7697 -0.0577 N 0 0 0 0 0 0 -1.9157 2.6978 -0.3570 H 0 0 0 0 0 0 -2.0333 -1.8598 -0.1787 C 0 0 0 0 0 0 -2.6499 -2.3685 1.1322 C 0 0 0 0 0 0 -3.0951 -3.8138 1.0253 C 0 0 0 0 0 0 -4.4313 -4.1212 0.6931 C 0 0 0 0 0 0 -4.8421 -5.4644 0.5887 C 0 0 0 0 0 0 -3.9186 -6.5036 0.8143 C 0 0 0 0 0 0 -2.5832 -6.1994 1.1429 C 0 0 0 0 0 0 -2.1714 -4.8566 1.2478 C 0 0 0 0 0 0 1.1225 3.9367 1.2809 H 0 0 0 0 0 0 1.3604 3.9399 -0.5094 H 0 0 0 0 0 0 -0.2960 3.9530 0.1847 H 0 0 0 0 0 0 -3.8682 2.4862 0.1830 H 0 0 0 0 0 0 -7.5311 1.0336 -1.2756 H 0 0 0 0 0 0 -6.0781 -0.0967 -1.2291 H 0 0 0 0 0 0 -4.6169 4.3011 -1.3146 H 0 0 0 0 0 0 -5.5362 6.5563 -0.8923 H 0 0 0 0 0 0 -8.9883 4.7884 1.0005 H 0 0 0 0 0 0 -8.0576 2.5374 0.5916 H 0 0 0 0 0 0 -2.7669 -1.9488 -0.9819 H 0 0 0 0 0 0 -1.2022 -2.4968 -0.4780 H 0 0 0 0 0 0 -1.9266 -2.2793 1.9436 H 0 0 0 0 0 0 -3.5039 -1.7500 1.4124 H 0 0 0 0 0 0 -5.1437 -3.3279 0.5146 H 0 0 0 0 0 0 -5.8659 -5.6972 0.3340 H 0 0 0 0 0 0 -4.2339 -7.5337 0.7333 H 0 0 0 0 0 0 -1.8736 -6.9962 1.3130 H 0 0 0 0 0 0 -1.1437 -4.6296 1.4951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 26 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01794200 > -15.1867 > 6.59566e-05 > 1 > ZINC01794200-490 $$$$ ZINC01794409 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.1402 3.3851 -0.8976 C 0 0 0 0 0 0 -1.1312 2.0946 -0.5138 C 0 0 0 0 0 0 -2.3691 1.2903 -0.5042 C 0 0 0 0 0 0 -3.1831 1.2570 -1.6580 C 0 0 0 0 0 0 -4.3685 0.4965 -1.6818 C 0 0 0 0 0 0 -4.7554 -0.2376 -0.5452 C 0 0 0 0 0 0 -3.9583 -0.2058 0.6142 C 0 0 0 0 0 0 -2.7745 0.5557 0.6390 C 0 0 0 0 0 0 -2.0347 0.5859 1.7848 O 0 0 0 0 0 0 0.0154 1.4000 -0.1581 N 0 0 0 0 0 0 1.2855 1.9634 -0.1908 N 0 0 0 0 0 0 2.3691 1.1865 -0.0932 C 0 0 0 0 0 0 2.2850 -0.0346 0.0404 O 0 0 0 0 0 0 3.7249 1.8832 -0.1541 C 0 0 0 0 0 0 4.9068 0.9114 0.0416 C 0 0 0 0 0 0 6.2603 1.6152 0.0304 C 0 0 0 0 0 0 6.3479 2.8258 -0.1766 O 0 0 0 0 0 0 7.3378 0.8566 0.2556 N 0 0 0 0 0 0 8.6067 1.4235 0.2470 N 0 0 0 0 0 0 9.7719 0.6722 0.2070 C 0 0 0 0 0 0 9.7998 -0.6738 0.2012 C 0 0 0 0 0 0 11.0141 1.4634 0.1041 C 0 0 0 0 0 0 11.9305 1.1832 -0.9336 C 0 0 0 0 0 0 13.1229 1.9223 -1.0609 C 0 0 0 0 0 0 13.4137 2.9502 -0.1448 C 0 0 0 0 0 0 12.5136 3.2335 0.8993 C 0 0 0 0 0 0 11.3227 2.4938 1.0279 C 0 0 0 0 0 0 10.4809 2.7758 2.0638 O 0 0 0 0 0 0 -2.0655 3.8672 -1.1810 H 0 0 0 0 0 0 -0.2477 3.9895 -0.9394 H 0 0 0 0 0 0 -2.8910 1.8108 -2.5382 H 0 0 0 0 0 0 -4.9794 0.4750 -2.5729 H 0 0 0 0 0 0 -5.6637 -0.8223 -0.5592 H 0 0 0 0 0 0 -4.2573 -0.7624 1.4905 H 0 0 0 0 0 0 -1.3010 1.1791 1.6930 H 0 0 0 0 0 0 0.0023 0.3832 -0.0896 H 0 0 0 0 0 0 1.3283 2.9648 -0.3073 H 0 0 0 0 0 0 3.8135 2.3868 -1.1176 H 0 0 0 0 0 0 3.7505 2.6580 0.6135 H 0 0 0 0 0 0 4.7996 0.3828 0.9899 H 0 0 0 0 0 0 4.9015 0.1566 -0.7459 H 0 0 0 0 0 0 7.2926 -0.1377 0.4212 H 0 0 0 0 0 0 8.6268 2.4189 0.0289 H 0 0 0 0 0 0 10.7409 -1.2034 0.1497 H 0 0 0 0 0 0 8.9072 -1.2778 0.2481 H 0 0 0 0 0 0 11.7129 0.4014 -1.6464 H 0 0 0 0 0 0 13.8129 1.7016 -1.8627 H 0 0 0 0 0 0 14.3269 3.5196 -0.2388 H 0 0 0 0 0 0 12.7384 4.0171 1.6083 H 0 0 0 0 0 0 9.7511 2.1710 2.0751 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 M END > ZINC01794409 > -25.6591 > 7.02097e-05 > 1 > ZINC01794409-491 $$$$ ZINC01795408 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.3372 3.9459 0.1427 C 0 0 0 0 0 0 1.4580 3.0092 0.5368 C 0 0 0 0 0 0 1.4161 1.6011 -0.1026 C 0 0 2 0 0 0 1.6701 1.7393 -1.1555 H 0 0 0 0 0 0 0.0069 0.9263 -0.0695 C 0 0 1 0 0 0 0.1124 -0.1573 0.0124 H 0 0 0 0 0 0 -0.7285 1.3457 1.1094 N 0 0 0 0 0 0 -0.5311 2.4339 1.8454 C 0 0 0 0 0 0 -1.4032 2.5898 2.8251 N 0 0 0 0 0 0 -2.1635 1.4694 2.6209 C 0 0 0 0 0 0 -1.8066 0.6909 1.5987 N 0 0 0 0 0 0 -3.3741 1.1618 3.4325 C 0 0 0 0 0 0 -4.6285 1.8331 2.8577 C 0 0 0 0 0 0 -5.8891 1.5162 3.6688 C 0 0 0 0 0 0 -6.9879 2.1881 3.0922 O 0 0 0 0 0 0 0.5187 3.2801 1.5276 N 0 0 0 0 0 0 -0.7873 1.1930 -1.3485 C 0 0 0 0 0 0 -1.3251 2.4724 -1.6169 C 0 0 0 0 0 0 -2.0492 2.7075 -2.8016 C 0 0 0 0 0 0 -2.2356 1.6656 -3.7309 C 0 0 0 0 0 0 -1.6960 0.3920 -3.4742 C 0 0 0 0 0 0 -0.9740 0.1562 -2.2883 C 0 0 0 0 0 0 -2.9345 1.8813 -4.8812 O 0 0 0 0 0 0 2.4909 0.6101 0.3877 C 0 0 0 0 0 0 2.7011 -0.4118 -0.2621 O 0 0 0 0 0 0 3.1447 0.9429 1.5157 N 0 0 0 0 0 0 4.1662 0.2500 2.2206 C 0 0 0 0 0 0 4.4823 -1.1155 2.0158 C 0 0 0 0 0 0 5.5005 -1.7305 2.7701 C 0 0 0 0 0 0 6.2080 -0.9939 3.7382 C 0 0 0 0 0 0 5.8933 0.3605 3.9544 C 0 0 0 0 0 0 4.8755 0.9771 3.2012 C 0 0 0 0 0 0 3.0580 3.7411 -0.6379 H 0 0 0 0 0 0 2.3553 4.9349 0.5785 H 0 0 0 0 0 0 -3.5093 0.0803 3.4707 H 0 0 0 0 0 0 -3.2043 1.4934 4.4572 H 0 0 0 0 0 0 -4.4743 2.9127 2.8247 H 0 0 0 0 0 0 -4.7678 1.5111 1.8245 H 0 0 0 0 0 0 -6.0830 0.4424 3.6751 H 0 0 0 0 0 0 -5.7729 1.8370 4.7052 H 0 0 0 0 0 0 -7.7735 1.9727 3.5737 H 0 0 0 0 0 0 0.5317 4.1546 2.0321 H 0 0 0 0 0 0 -1.1866 3.2804 -0.9138 H 0 0 0 0 0 0 -2.4558 3.6907 -2.9855 H 0 0 0 0 0 0 -1.8366 -0.4066 -4.1879 H 0 0 0 0 0 0 -0.5638 -0.8268 -2.1060 H 0 0 0 0 0 0 -3.2865 2.7545 -4.9509 H 0 0 0 0 0 0 2.8867 1.8439 1.8887 H 0 0 0 0 0 0 3.9549 -1.7169 1.2910 H 0 0 0 0 0 0 5.7356 -2.7718 2.6041 H 0 0 0 0 0 0 6.9888 -1.4686 4.3151 H 0 0 0 0 0 0 6.4334 0.9271 4.6990 H 0 0 0 0 0 0 4.6494 2.0176 3.3824 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01795408 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > 8.25794 > 9.31376e-05 > 1 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > ZINC01795408-492 $$$$ ZINC01796674 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.7529 -5.4877 -2.5222 C 0 0 0 0 0 0 -2.0780 -4.2681 -1.8924 C 0 0 0 0 0 0 -2.6879 -4.0215 -0.6340 O 0 0 0 0 0 0 -2.2343 -2.9542 0.1141 C 0 0 0 0 0 0 -1.1898 -2.0801 -0.2771 C 0 0 0 0 0 0 -0.7906 -1.0101 0.5558 C 0 0 0 0 0 0 -1.4488 -0.8176 1.7921 C 0 0 0 0 0 0 -2.4868 -1.6809 2.1892 C 0 0 0 0 0 0 -2.8716 -2.7407 1.3507 C 0 0 0 0 0 0 -3.8728 -3.5837 1.7205 O 0 0 0 0 0 0 0.3034 -0.1156 0.1195 C 0 0 0 0 0 0 0.7400 0.8687 0.7906 N 0 0 0 0 0 0 1.7595 1.6849 0.2874 N 0 0 0 0 0 0 2.4794 2.4781 1.1891 C 0 0 0 0 0 0 3.4533 3.2256 0.5666 C 0 0 0 0 0 0 3.3000 2.8906 -0.8119 C 0 0 0 0 0 0 2.2588 1.9441 -0.9949 C 0 0 0 0 0 0 1.8672 1.4313 -2.1990 N 0 0 0 0 0 0 2.5756 1.9055 -3.2524 C 0 0 0 0 0 0 2.2587 1.4520 -4.5502 C 0 0 0 0 0 0 2.9650 1.9105 -5.6772 C 0 0 0 0 0 0 4.0077 2.8380 -5.5160 C 0 0 0 0 0 0 4.3366 3.3008 -4.2290 C 0 0 0 0 0 0 3.6389 2.8524 -3.0884 C 0 0 0 0 0 0 3.9962 3.3315 -1.8702 N 0 0 0 0 0 0 4.4440 4.1806 1.1220 C 0 0 0 0 0 0 4.7967 5.1975 0.5268 O 0 0 0 0 0 0 4.9637 3.8496 2.3105 N 0 0 0 0 0 0 5.9853 4.6148 3.0052 C 0 0 0 0 0 0 6.2458 4.0247 4.3744 C 0 0 0 0 0 0 7.4297 3.5375 4.7750 C 0 0 0 0 0 0 2.1974 2.4613 2.5585 N 0 0 0 0 0 0 -3.8193 -5.3130 -2.6669 H 0 0 0 0 0 0 -2.3163 -5.7169 -3.4943 H 0 0 0 0 0 0 -2.6399 -6.3676 -1.8885 H 0 0 0 0 0 0 -2.1951 -3.4045 -2.5491 H 0 0 0 0 0 0 -1.0116 -4.4629 -1.7680 H 0 0 0 0 0 0 -0.6806 -2.2154 -1.2190 H 0 0 0 0 0 0 -1.1614 -0.0047 2.4438 H 0 0 0 0 0 0 -2.9881 -1.5313 3.1344 H 0 0 0 0 0 0 -3.9917 -4.2270 1.0345 H 0 0 0 0 0 0 0.7416 -0.3688 -0.8483 H 0 0 0 0 0 0 1.4575 0.7401 -4.6802 H 0 0 0 0 0 0 2.7052 1.5512 -6.6626 H 0 0 0 0 0 0 4.5555 3.1972 -6.3754 H 0 0 0 0 0 0 5.1374 4.0157 -4.1078 H 0 0 0 0 0 0 4.6320 2.9885 2.7212 H 0 0 0 0 0 0 6.9003 4.6256 2.4099 H 0 0 0 0 0 0 5.6618 5.6513 3.1174 H 0 0 0 0 0 0 5.4103 4.0118 5.0603 H 0 0 0 0 0 0 8.2881 3.5363 4.1185 H 0 0 0 0 0 0 7.5579 3.1314 5.7678 H 0 0 0 0 0 0 1.3803 1.9271 2.8279 H 0 0 0 0 0 0 2.4219 3.2189 3.1875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01796674 > 48.1677 > 8.93311e-05 > 1 > ZINC01796674-493 $$$$ ZINC01797129 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.3420 12.2548 -0.5040 C 0 0 0 0 0 0 -7.3868 13.2174 -0.8825 C 0 0 0 0 0 0 -6.0219 12.8722 -0.9359 C 0 0 0 0 0 0 -5.5998 11.5668 -0.6019 C 0 0 0 0 0 0 -6.5678 10.6002 -0.2384 C 0 0 0 0 0 0 -7.9328 10.9457 -0.1856 C 0 0 0 0 0 0 -4.1435 11.2120 -0.6775 C 0 0 0 0 0 0 -3.3889 11.7543 -1.4830 O 0 0 0 0 0 0 -3.7245 10.3209 0.2214 N 0 0 0 0 0 0 -2.3981 9.7081 0.2714 C 0 0 1 0 0 0 -1.8986 9.9588 -0.6628 H 0 0 0 0 0 0 -1.5733 10.1979 1.4545 C 0 0 0 0 0 0 -0.0800 10.2271 1.4152 C 0 0 0 0 0 0 0.6672 9.9284 0.2471 C 0 0 0 0 0 0 2.0752 9.9502 0.2698 C 0 0 0 0 0 0 2.7587 10.2780 1.4541 C 0 0 0 0 0 0 2.0322 10.5977 2.6154 C 0 0 0 0 0 0 0.6204 10.5802 2.5990 C 0 0 0 0 0 0 -0.1578 10.9525 3.8295 C 0 0 0 0 0 0 0.3858 11.2555 4.8878 O 0 0 0 0 0 0 -1.4931 10.9295 3.6735 N 0 0 0 0 0 0 -2.0630 11.1835 4.4668 H 0 0 0 0 0 0 -2.1870 10.5505 2.5437 N 0 0 0 0 0 0 -2.5757 8.1788 0.3172 C 0 0 0 0 0 0 -3.6874 7.6986 0.5565 O 0 0 0 0 0 0 -1.4897 7.4208 0.0880 N 0 0 0 0 0 0 -1.4944 6.0676 0.1125 N 0 0 0 0 0 0 -0.3706 5.4702 -0.0682 C 0 0 0 0 0 0 -0.2536 4.0042 -0.0627 C 0 0 0 0 0 0 -1.3765 3.1687 0.1431 C 0 0 0 0 0 0 -1.2310 1.7674 0.1428 C 0 0 0 0 0 0 0.0357 1.1885 -0.0629 C 0 0 0 0 0 0 1.1579 2.0145 -0.2684 C 0 0 0 0 0 0 1.0126 3.4147 -0.2679 C 0 0 0 0 0 0 2.3913 1.4692 -0.4691 O 0 0 0 0 0 0 -9.3890 12.5185 -0.4656 H 0 0 0 0 0 0 -7.6999 14.2199 -1.1360 H 0 0 0 0 0 0 -5.2921 13.6125 -1.2338 H 0 0 0 0 0 0 -6.2747 9.5849 -0.0090 H 0 0 0 0 0 0 -8.6670 10.2036 0.0933 H 0 0 0 0 0 0 -4.4091 9.9033 0.8338 H 0 0 0 0 0 0 0.1927 9.6927 -0.6921 H 0 0 0 0 0 0 2.6356 9.7249 -0.6267 H 0 0 0 0 0 0 3.8395 10.2990 1.4706 H 0 0 0 0 0 0 2.5585 10.8658 3.5217 H 0 0 0 0 0 0 -0.5949 7.8516 -0.0839 H 0 0 0 0 0 0 0.5398 6.0497 -0.2317 H 0 0 0 0 0 0 -2.3565 3.5979 0.3028 H 0 0 0 0 0 0 -2.0944 1.1375 0.3009 H 0 0 0 0 0 0 0.1324 0.1125 -0.0607 H 0 0 0 0 0 0 1.8849 4.0322 -0.4267 H 0 0 0 0 0 0 2.4002 0.5244 -0.4508 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01797129 > 10_S_9_24_12_11 > 11.0866 > 0.000111953 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC01797129-494 $$$$ ZINC01797129 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.2489 12.6164 -0.1237 C 0 0 0 0 0 0 -7.2699 13.5024 -0.6122 C 0 0 0 0 0 0 -5.9530 13.0490 -0.8252 C 0 0 0 0 0 0 -5.6017 11.7107 -0.5426 C 0 0 0 0 0 0 -6.5956 10.8221 -0.0676 C 0 0 0 0 0 0 -7.9125 11.2759 0.1451 C 0 0 0 0 0 0 -4.1980 11.2401 -0.7892 C 0 0 0 0 0 0 -3.5010 11.7316 -1.6761 O 0 0 0 0 0 0 -3.7491 10.3090 0.0499 N 0 0 0 0 0 0 -2.4433 9.6585 -0.0255 C 0 0 1 0 0 0 -1.9496 9.9472 -0.9517 H 0 0 0 0 0 0 -1.6032 9.9982 1.1809 C 0 0 0 0 0 0 -0.1851 10.1182 1.1763 C 0 0 0 0 0 0 0.6059 9.9691 0.0063 C 0 0 0 0 0 0 2.0089 10.0803 0.0782 C 0 0 0 0 0 0 2.6391 10.3296 1.3113 C 0 0 0 0 0 0 1.8672 10.4829 2.4788 C 0 0 0 0 0 0 0.4561 10.3858 2.4135 C 0 0 0 0 0 0 -0.3599 10.5359 3.5585 C 0 0 0 0 0 0 0.1919 10.8453 4.7649 O 0 0 0 0 0 0 -1.6995 10.4090 3.4987 N 0 0 0 0 0 0 0.9497 11.3929 4.6585 H 0 0 0 0 0 0 -2.3039 10.1417 2.3389 N 0 0 0 0 0 0 -2.5978 8.1230 -0.0447 C 0 0 0 0 0 0 -3.7224 7.6204 -0.1143 O 0 0 0 0 0 0 -1.4744 7.3818 -0.0211 N 0 0 0 0 0 0 -1.4568 6.0287 -0.0546 N 0 0 0 0 0 0 -0.3137 5.4515 0.0551 C 0 0 0 0 0 0 -0.1703 3.9881 0.0332 C 0 0 0 0 0 0 -1.2895 3.1324 -0.0948 C 0 0 0 0 0 0 -1.1185 1.7341 -0.1122 C 0 0 0 0 0 0 0.1703 1.1783 -0.0023 C 0 0 0 0 0 0 1.2891 2.0245 0.1254 C 0 0 0 0 0 0 1.1182 3.4217 0.1432 C 0 0 0 0 0 0 2.5437 1.5016 0.2325 O 0 0 0 0 0 0 -9.2592 12.9632 0.0386 H 0 0 0 0 0 0 -7.5281 14.5293 -0.8264 H 0 0 0 0 0 0 -5.2055 13.7311 -1.2061 H 0 0 0 0 0 0 -6.3601 9.7850 0.1271 H 0 0 0 0 0 0 -8.6660 10.5928 0.5101 H 0 0 0 0 0 0 -4.3557 9.9752 0.7828 H 0 0 0 0 0 0 0.1718 9.8029 -0.9679 H 0 0 0 0 0 0 2.6085 9.9782 -0.8167 H 0 0 0 0 0 0 3.7174 10.4045 1.3583 H 0 0 0 0 0 0 2.3703 10.6516 3.4181 H 0 0 0 0 0 0 -0.5749 7.8305 0.0695 H 0 0 0 0 0 0 0.5936 6.0472 0.1705 H 0 0 0 0 0 0 -2.2864 3.5439 -0.1789 H 0 0 0 0 0 0 -1.9796 1.0889 -0.2094 H 0 0 0 0 0 0 0.2862 0.1044 -0.0170 H 0 0 0 0 0 0 1.9878 4.0551 0.2428 H 0 0 0 0 0 0 2.5662 0.5569 0.2217 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01797129 > 10_S_9_24_12_11 > 10.994 > 8.09657e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC01797129-495 $$$$ ZINC01797132 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.3208 12.2400 0.8311 C 0 0 0 0 0 0 -7.3561 13.1918 1.2128 C 0 0 0 0 0 0 -5.9909 12.8440 1.2276 C 0 0 0 0 0 0 -5.5783 11.5469 0.8515 C 0 0 0 0 0 0 -6.5555 10.5908 0.4851 C 0 0 0 0 0 0 -7.9208 10.9391 0.4709 C 0 0 0 0 0 0 -4.1213 11.1889 0.8862 C 0 0 0 0 0 0 -3.3483 11.7099 1.6884 O 0 0 0 0 0 0 -3.7234 10.3203 -0.0438 N 0 0 0 0 0 0 -2.3994 9.7076 -0.1383 C 0 0 2 0 0 0 -1.8792 9.9341 0.7907 H 0 0 0 0 0 0 -1.5999 10.2263 -1.3264 C 0 0 0 0 0 0 -0.1061 10.2529 -1.3191 C 0 0 0 0 0 0 0.6661 9.9241 -0.1756 C 0 0 0 0 0 0 2.0733 9.9450 -0.2286 C 0 0 0 0 0 0 2.7312 10.3019 -1.4189 C 0 0 0 0 0 0 1.9800 10.6515 -2.5556 C 0 0 0 0 0 0 0.5688 10.6351 -2.5087 C 0 0 0 0 0 0 -0.2355 11.0392 -3.7121 C 0 0 0 0 0 0 0.2853 11.3683 -4.7740 O 0 0 0 0 0 0 -1.5671 11.0136 -3.5275 N 0 0 0 0 0 0 -2.1538 11.2881 -4.3015 H 0 0 0 0 0 0 -2.2367 10.6070 -2.3927 N 0 0 0 0 0 0 -2.5804 8.1802 -0.2188 C 0 0 0 0 0 0 -3.6978 7.7073 -0.4457 O 0 0 0 0 0 0 -1.4908 7.4154 -0.0326 N 0 0 0 0 0 0 -1.4982 6.0633 -0.0911 N 0 0 0 0 0 0 -0.3717 5.4604 0.0498 C 0 0 0 0 0 0 -0.2572 3.9949 0.0047 C 0 0 0 0 0 0 -1.3856 3.1660 -0.1975 C 0 0 0 0 0 0 -1.2424 1.7650 -0.2356 C 0 0 0 0 0 0 0.0276 1.1797 -0.0724 C 0 0 0 0 0 0 1.1554 1.9991 0.1292 C 0 0 0 0 0 0 1.0123 3.3991 0.1672 C 0 0 0 0 0 0 2.3920 1.4477 0.2890 O 0 0 0 0 0 0 -9.3681 12.5057 0.8223 H 0 0 0 0 0 0 -7.6620 14.1879 1.4983 H 0 0 0 0 0 0 -5.2536 13.5757 1.5280 H 0 0 0 0 0 0 -6.2692 9.5814 0.2238 H 0 0 0 0 0 0 -8.6621 10.2050 0.1895 H 0 0 0 0 0 0 -4.4219 9.9191 -0.6514 H 0 0 0 0 0 0 0.2119 9.6652 0.7676 H 0 0 0 0 0 0 2.6528 9.6965 0.6494 H 0 0 0 0 0 0 3.8114 10.3222 -1.4586 H 0 0 0 0 0 0 2.4868 10.9419 -3.4661 H 0 0 0 0 0 0 -0.5918 7.8409 0.1305 H 0 0 0 0 0 0 0.5430 6.0346 0.2079 H 0 0 0 0 0 0 -2.3682 3.6002 -0.3247 H 0 0 0 0 0 0 -2.1100 1.1402 -0.3907 H 0 0 0 0 0 0 0.1225 0.1041 -0.1039 H 0 0 0 0 0 0 1.8888 4.0115 0.3224 H 0 0 0 0 0 0 2.3990 0.5037 0.2467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01797132 > 10_R_9_24_12_11 > 11.0866 > 7.81397e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC01797132-496 $$$$ ZINC01797132 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.2455 12.5789 0.4585 C 0 0 0 0 0 0 -7.2581 13.4529 0.9516 C 0 0 0 0 0 0 -5.9363 12.9968 1.1243 C 0 0 0 0 0 0 -5.5886 11.6680 0.7964 C 0 0 0 0 0 0 -6.5906 10.7909 0.3170 C 0 0 0 0 0 0 -7.9124 11.2474 0.1447 C 0 0 0 0 0 0 -4.1792 11.1938 1.0003 C 0 0 0 0 0 0 -3.4648 11.6616 1.8863 O 0 0 0 0 0 0 -3.7462 10.2881 0.1259 N 0 0 0 0 0 0 -2.4379 9.6389 0.1556 C 0 0 2 0 0 0 -1.9257 9.9022 1.0792 H 0 0 0 0 0 0 -1.6236 10.0148 -1.0578 C 0 0 0 0 0 0 -0.2060 10.1380 -1.0791 C 0 0 0 0 0 0 0.6094 9.9575 0.0696 C 0 0 0 0 0 0 2.0104 10.0740 -0.0282 C 0 0 0 0 0 0 2.6144 10.3599 -1.2664 C 0 0 0 0 0 0 1.8182 10.5447 -2.4128 C 0 0 0 0 0 0 0.4090 10.4423 -2.3212 C 0 0 0 0 0 0 -0.4309 10.6231 -3.4442 C 0 0 0 0 0 0 0.0952 10.9682 -4.6524 O 0 0 0 0 0 0 -1.7687 10.4914 -3.3604 N 0 0 0 0 0 0 0.8540 11.5144 -4.5462 H 0 0 0 0 0 0 -2.3485 10.1896 -2.1965 N 0 0 0 0 0 0 -2.5892 8.1030 0.1340 C 0 0 0 0 0 0 -3.7113 7.5960 0.2125 O 0 0 0 0 0 0 -1.4652 7.3655 0.0660 N 0 0 0 0 0 0 -1.4446 6.0120 0.0604 N 0 0 0 0 0 0 -0.3029 5.4409 -0.0894 C 0 0 0 0 0 0 -0.1565 3.9778 -0.1123 C 0 0 0 0 0 0 -1.2713 3.1162 0.0142 C 0 0 0 0 0 0 -1.0975 1.7183 -0.0120 C 0 0 0 0 0 0 0.1898 1.1690 -0.1643 C 0 0 0 0 0 0 1.3041 2.0211 -0.2908 C 0 0 0 0 0 0 1.1305 3.4179 -0.2651 C 0 0 0 0 0 0 2.5572 1.5045 -0.4388 O 0 0 0 0 0 0 -9.2596 12.9277 0.3272 H 0 0 0 0 0 0 -7.5136 14.4727 1.2004 H 0 0 0 0 0 0 -5.1823 13.6695 1.5088 H 0 0 0 0 0 0 -6.3573 9.7603 0.0880 H 0 0 0 0 0 0 -8.6721 10.5732 -0.2239 H 0 0 0 0 0 0 -4.3673 9.9738 -0.6036 H 0 0 0 0 0 0 0.1959 9.7624 1.0474 H 0 0 0 0 0 0 2.6286 9.9478 0.8508 H 0 0 0 0 0 0 3.6913 10.4387 -1.3336 H 0 0 0 0 0 0 2.3014 10.7412 -3.3571 H 0 0 0 0 0 0 -0.5686 7.8187 -0.0304 H 0 0 0 0 0 0 0.6007 6.0418 -0.2064 H 0 0 0 0 0 0 -2.2670 3.5227 0.1306 H 0 0 0 0 0 0 -1.9553 1.0686 0.0845 H 0 0 0 0 0 0 0.3078 0.0954 -0.1827 H 0 0 0 0 0 0 1.9966 4.0559 -0.3645 H 0 0 0 0 0 0 2.5815 0.5600 -0.4555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC01797132 > 10_R_9_24_12_11 > 10.994 > 7.52331e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC01797132-497 $$$$ ZINC01815895 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.5894 12.9657 0.4118 C 0 0 0 0 0 0 6.9757 13.1648 -0.8393 C 0 0 0 0 0 0 5.9037 12.3419 -1.2370 C 0 0 0 0 0 0 5.4418 11.3071 -0.3933 C 0 0 0 0 0 0 6.0541 11.1250 0.8705 C 0 0 0 0 0 0 7.1263 11.9484 1.2676 C 0 0 0 0 0 0 4.2893 10.4481 -0.8307 C 0 0 0 0 0 0 3.4252 10.8970 -1.5827 O 0 0 0 0 0 0 4.3483 9.1771 -0.4051 N 0 0 0 0 0 0 3.4723 8.1048 -0.6195 C 0 0 0 0 0 0 2.1665 8.2363 -0.9872 C 0 0 0 0 0 0 1.0689 7.3291 -1.1701 C 0 0 0 0 0 0 -0.1205 7.4724 -1.8288 C 0 0 0 0 0 0 -0.8188 6.2414 -1.6817 C 0 0 0 0 0 0 -0.0065 5.4210 -0.9509 C 0 0 0 0 0 0 1.1432 6.0806 -0.6326 O 0 0 0 0 0 0 -0.1305 4.0386 -0.4964 C 0 0 0 0 0 0 -1.3174 3.3075 -0.7233 C 0 0 0 0 0 0 -1.4238 1.9679 -0.3052 C 0 0 0 0 0 0 -0.3407 1.3394 0.3376 C 0 0 0 0 0 0 0.8592 2.0460 0.5764 C 0 0 0 0 0 0 0.9434 3.3973 0.1664 C 0 0 0 0 0 0 2.0076 1.3820 1.2297 N 0 3 0 0 0 0 1.8627 0.2316 1.6320 O 0 0 0 0 0 0 3.0615 2.0049 1.3271 O 0 5 0 0 0 0 4.1523 6.8413 -0.3614 C 0 0 0 0 0 0 5.0446 6.7203 0.4766 O 0 0 0 0 0 0 3.8190 5.8438 -1.1857 N 0 0 0 0 0 0 4.4009 4.5089 -1.1267 C 0 0 0 0 0 0 3.7793 3.5873 -2.1863 C 0 0 0 0 0 0 4.3252 2.1558 -2.1087 C 0 0 0 0 0 0 3.7023 1.3714 -3.1037 O 0 0 0 0 0 0 8.4102 13.5983 0.7178 H 0 0 0 0 0 0 7.3239 13.9510 -1.4936 H 0 0 0 0 0 0 5.4322 12.5045 -2.1966 H 0 0 0 0 0 0 5.7043 10.3624 1.5519 H 0 0 0 0 0 0 7.5908 11.8035 2.2325 H 0 0 0 0 0 0 5.1827 8.9088 0.1003 H 0 0 0 0 0 0 1.8188 9.2448 -1.1420 H 0 0 0 0 0 0 -0.4491 8.3587 -2.3528 H 0 0 0 0 0 0 -1.7908 5.9813 -2.0717 H 0 0 0 0 0 0 -2.1590 3.7653 -1.2239 H 0 0 0 0 0 0 -2.3360 1.4168 -0.4848 H 0 0 0 0 0 0 -0.4305 0.3074 0.6436 H 0 0 0 0 0 0 1.8583 3.9405 0.3554 H 0 0 0 0 0 0 3.0964 6.0228 -1.8653 H 0 0 0 0 0 0 5.4800 4.5785 -1.2747 H 0 0 0 0 0 0 4.2467 4.0945 -0.1286 H 0 0 0 0 0 0 2.6956 3.5621 -2.0662 H 0 0 0 0 0 0 3.9699 3.9919 -3.1813 H 0 0 0 0 0 0 5.4057 2.1457 -2.2598 H 0 0 0 0 0 0 4.1284 1.7198 -1.1284 H 0 0 0 0 0 0 4.0141 0.4803 -3.0346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01815895 > 5.13994 > 0.000141141 > 1 > ZINC01815895-498 $$$$ ZINC01824218 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.9805 8.5629 0.9371 C 0 0 0 0 0 0 -3.8381 7.5875 0.7058 C 0 0 0 0 0 0 -3.4817 6.7038 1.7470 C 0 0 0 0 0 0 -2.4225 5.7915 1.5794 C 0 0 0 0 0 0 -1.7001 5.7370 0.3687 C 0 0 0 0 0 0 -2.0594 6.6170 -0.6724 C 0 0 0 0 0 0 -3.1168 7.5354 -0.5162 C 0 0 0 0 0 0 -3.4715 8.6329 -1.9059 S 0 0 0 0 0 0 -2.6499 8.2324 -3.0576 O 0 0 0 0 0 0 -4.9259 8.7885 -2.0454 O 0 0 0 0 0 0 -2.8604 10.1354 -1.3677 N 0 0 2 0 0 0 -1.4195 10.2799 -1.2047 C 0 0 0 0 0 0 -1.1774 11.3545 -0.1438 C 0 0 0 0 0 0 -1.9359 11.0132 1.0062 O 0 0 0 0 0 0 -0.5774 4.7990 0.1958 C 0 0 0 0 0 0 -0.7190 3.3879 0.1726 C 0 0 0 0 0 0 -1.9731 2.7381 0.2872 C 0 0 0 0 0 0 -2.0473 1.3315 0.2566 C 0 0 0 0 0 0 -0.8752 0.5650 0.1111 C 0 0 0 0 0 0 0.3765 1.2012 -0.0092 C 0 0 0 0 0 0 0.4603 2.6165 0.0177 C 0 0 0 0 0 0 1.6856 3.3199 -0.1074 C 0 0 0 0 0 0 1.7418 4.6714 -0.0829 N 0 0 0 0 0 0 0.6302 5.3976 0.0649 N 0 0 0 0 0 0 2.8511 2.6658 -0.2585 N 0 0 0 0 0 0 4.1694 3.2537 -0.3979 C 0 0 0 0 0 0 5.2303 2.1888 -0.5667 C 0 0 0 0 0 0 5.9832 1.7555 0.5436 C 0 0 0 0 0 0 6.9574 0.7499 0.3868 C 0 0 0 0 0 0 7.1771 0.1728 -0.8793 C 0 0 0 0 0 0 6.4207 0.5996 -1.9884 C 0 0 0 0 0 0 5.4465 1.6050 -1.8315 C 0 0 0 0 0 0 -5.8456 8.2866 0.3334 H 0 0 0 0 0 0 -5.2933 8.5689 1.9813 H 0 0 0 0 0 0 -4.6890 9.5804 0.6794 H 0 0 0 0 0 0 -4.0140 6.7264 2.6872 H 0 0 0 0 0 0 -2.1520 5.1317 2.3919 H 0 0 0 0 0 0 -1.5050 6.5940 -1.5998 H 0 0 0 0 0 0 -3.3121 10.4003 -0.4910 H 0 0 0 0 0 0 -0.9811 9.3334 -0.8853 H 0 0 0 0 0 0 -0.9645 10.5398 -2.1616 H 0 0 0 0 0 0 -0.1168 11.4104 0.1073 H 0 0 0 0 0 0 -1.4804 12.3375 -0.5089 H 0 0 0 0 0 0 -1.7146 11.6160 1.7020 H 0 0 0 0 0 0 -2.8818 3.3131 0.3885 H 0 0 0 0 0 0 -3.0054 0.8372 0.3414 H 0 0 0 0 0 0 -0.9397 -0.5143 0.0873 H 0 0 0 0 0 0 1.2611 0.5964 -0.1250 H 0 0 0 0 0 0 2.8220 1.6615 -0.2793 H 0 0 0 0 0 0 4.1835 3.9218 -1.2609 H 0 0 0 0 0 0 4.3922 3.8661 0.4775 H 0 0 0 0 0 0 5.8135 2.1933 1.5169 H 0 0 0 0 0 0 7.5360 0.4215 1.2381 H 0 0 0 0 0 0 7.9252 -0.5974 -0.9996 H 0 0 0 0 0 0 6.5878 0.1566 -2.9595 H 0 0 0 0 0 0 4.8643 1.9300 -2.6821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01824218 > 14.8193 > 9.15616e-05 > 1 > 11_S_8_12_39 > 11_S_8_12_39 > ZINC01824218-499 $$$$ ZINC01836092 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8665 -2.5084 -0.4775 C 0 0 0 0 0 0 -1.1921 -1.5427 -1.4479 C 0 0 0 0 0 0 -0.7578 -0.2124 -1.2898 C 0 0 0 0 0 0 0.0032 0.1710 -0.1673 C 0 0 0 0 0 0 0.3268 -0.8082 0.8056 C 0 0 0 0 0 0 -0.1071 -2.1396 0.6486 C 0 0 0 0 0 0 0.3848 1.4928 -0.0977 O 0 0 0 0 0 0 1.1408 1.9189 1.0282 C 0 0 0 0 0 0 1.4376 3.4162 0.8936 C 0 0 0 0 0 0 0.2677 4.1532 1.2250 O 0 0 0 0 0 0 0.3155 5.5270 1.1444 C 0 0 0 0 0 0 1.4688 6.2686 0.7886 C 0 0 0 0 0 0 1.4229 7.6756 0.7345 C 0 0 0 0 0 0 0.2281 8.3690 1.0334 C 0 0 0 0 0 0 -0.9195 7.6293 1.3874 C 0 0 0 0 0 0 -0.8723 6.2227 1.4418 C 0 0 0 0 0 0 0.1524 9.8376 0.9839 C 0 0 0 0 0 0 1.1658 10.5651 0.6743 N 0 0 0 0 0 0 0.9803 11.9055 0.6597 N 0 0 0 0 0 0 1.9204 12.7954 0.2981 C 0 0 0 0 0 0 3.0619 12.4766 -0.0331 O 0 0 0 0 0 0 1.5357 14.2768 0.3335 C 0 0 0 0 0 0 0.2684 14.4714 -0.4361 C 0 0 0 0 0 0 -0.9419 14.3145 0.1205 N 0 0 0 0 0 0 -1.9680 14.5196 -0.7886 N 0 0 0 0 0 0 -1.5047 14.8402 -1.9971 C 0 0 0 0 0 0 0.2423 14.9101 -2.1416 S 0 0 0 0 0 0 -2.3262 15.0973 -3.0731 N 0 0 0 0 0 0 -1.1991 -3.5296 -0.5967 H 0 0 0 0 0 0 -1.7752 -1.8200 -2.3139 H 0 0 0 0 0 0 -1.0107 0.5261 -2.0365 H 0 0 0 0 0 0 0.9064 -0.5651 1.6825 H 0 0 0 0 0 0 0.1434 -2.8793 1.3949 H 0 0 0 0 0 0 0.6096 1.7251 1.9614 H 0 0 0 0 0 0 2.0837 1.3707 1.0539 H 0 0 0 0 0 0 2.2367 3.6837 1.5865 H 0 0 0 0 0 0 1.7769 3.6406 -0.1189 H 0 0 0 0 0 0 2.4037 5.7849 0.5517 H 0 0 0 0 0 0 2.3155 8.2206 0.4599 H 0 0 0 0 0 0 -1.8463 8.1335 1.6199 H 0 0 0 0 0 0 -1.7578 5.6664 1.7131 H 0 0 0 0 0 0 -0.8059 10.3037 1.2207 H 0 0 0 0 0 0 0.0523 12.2334 0.8964 H 0 0 0 0 0 0 1.4008 14.6027 1.3648 H 0 0 0 0 0 0 2.3287 14.8812 -0.1072 H 0 0 0 0 0 0 -3.3054 14.8717 -2.9870 H 0 0 0 0 0 0 -1.9435 15.1110 -4.0055 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01836092 > 1.80434 > 7.26686e-05 > 1 > ZINC01836092-500 $$$$ ZINC01839599 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.4066 4.6118 0.2961 C 0 0 0 0 0 0 -0.7542 3.2704 0.1142 C 0 0 0 0 0 0 -1.3602 1.9827 -0.0305 C 0 0 0 0 0 0 -0.2916 1.1395 -0.1596 C 0 0 0 0 0 0 0.8520 1.9033 -0.0929 N 0 0 0 0 0 0 0.5691 3.2077 0.0742 N 0 0 0 0 0 0 2.2343 1.4864 -0.1768 C 0 0 0 0 0 0 -2.7733 1.5995 -0.0437 C 0 0 0 0 0 0 -3.7063 2.4709 0.0906 N 0 0 0 0 0 0 -4.9837 2.0278 0.0667 N 0 0 0 0 0 0 -6.0521 2.8196 0.2622 C 0 0 0 0 0 0 -5.9543 4.0333 0.4642 O 0 0 0 0 0 0 -7.4438 2.1604 0.2260 C 0 0 1 0 0 0 -7.5216 1.5984 -0.7029 H 0 0 0 0 0 0 -7.6411 1.2329 1.4180 C 0 0 0 0 0 0 -7.1931 -0.1920 1.3893 C 0 0 0 0 0 0 -6.6776 -0.8157 0.2242 C 0 0 0 0 0 0 -6.2503 -2.1573 0.2568 C 0 0 0 0 0 0 -6.3375 -2.8989 1.4482 C 0 0 0 0 0 0 -6.8654 -2.3013 2.6070 C 0 0 0 0 0 0 -7.2986 -0.9576 2.5806 C 0 0 0 0 0 0 -7.8933 -0.3275 3.8086 C 0 0 0 0 0 0 -8.0004 -0.9296 4.8730 O 0 0 0 0 0 0 -8.2984 0.9438 3.6428 N 0 0 0 0 0 0 -8.7173 1.4102 4.4339 H 0 0 0 0 0 0 -8.1656 1.7122 2.5055 N 0 0 0 0 0 0 -8.4512 3.2182 0.1665 N 0 0 0 0 0 0 -9.4331 3.3154 -0.7302 C 0 0 0 0 0 0 -9.7077 2.4145 -1.5210 O 0 0 0 0 0 0 -10.2373 4.5811 -0.6698 C 0 0 0 0 0 0 -9.6318 5.8139 -0.3279 C 0 0 0 0 0 0 -10.3978 6.9958 -0.2893 C 0 0 0 0 0 0 -11.7705 6.9574 -0.6003 C 0 0 0 0 0 0 -12.3764 5.7378 -0.9575 C 0 0 0 0 0 0 -11.6108 4.5557 -0.9968 C 0 0 0 0 0 0 -2.0562 4.8464 -0.5470 H 0 0 0 0 0 0 -2.0179 4.6282 1.1983 H 0 0 0 0 0 0 -0.6704 5.4115 0.3800 H 0 0 0 0 0 0 -0.2490 0.0687 -0.2919 H 0 0 0 0 0 0 2.7149 1.9792 -1.0225 H 0 0 0 0 0 0 2.7565 1.7628 0.7396 H 0 0 0 0 0 0 2.2964 0.4066 -0.3109 H 0 0 0 0 0 0 -3.0130 0.5425 -0.1705 H 0 0 0 0 0 0 -5.1016 1.0368 -0.0736 H 0 0 0 0 0 0 -6.6104 -0.2995 -0.7202 H 0 0 0 0 0 0 -5.8645 -2.6254 -0.6380 H 0 0 0 0 0 0 -6.0147 -3.9304 1.4723 H 0 0 0 0 0 0 -6.9481 -2.8775 3.5189 H 0 0 0 0 0 0 -8.2737 4.0101 0.7661 H 0 0 0 0 0 0 -8.5751 5.8666 -0.1046 H 0 0 0 0 0 0 -9.9300 7.9339 -0.0269 H 0 0 0 0 0 0 -12.3568 7.8645 -0.5729 H 0 0 0 0 0 0 -13.4276 5.7080 -1.2055 H 0 0 0 0 0 0 -12.0784 3.6223 -1.2784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC01839599 > 13_R_27_11_15_14 > -2.53054 > 8.35579e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC01839599-501 $$$$ ZINC01839599 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2767 4.5237 -0.2336 C 0 0 0 0 0 0 -0.6540 3.1740 -0.0125 C 0 0 0 0 0 0 -1.2882 1.9032 0.1586 C 0 0 0 0 0 0 -0.2389 1.0425 0.3250 C 0 0 0 0 0 0 0.9211 1.7803 0.2493 N 0 0 0 0 0 0 0.6674 3.0847 0.0409 N 0 0 0 0 0 0 2.2933 1.3379 0.3621 C 0 0 0 0 0 0 -2.7092 1.5498 0.1658 C 0 0 0 0 0 0 -3.6220 2.4366 -0.0011 N 0 0 0 0 0 0 -4.9088 2.0202 0.0176 N 0 0 0 0 0 0 -5.9667 2.8500 -0.0452 C 0 0 0 0 0 0 -5.8429 4.0739 -0.1392 O 0 0 0 0 0 0 -7.3760 2.2207 -0.0423 C 0 0 1 0 0 0 -7.4851 1.6695 -0.9744 H 0 0 0 0 0 0 -7.4493 1.3072 1.1561 C 0 0 0 0 0 0 -7.1369 -0.0811 1.1409 C 0 0 0 0 0 0 -6.7495 -0.7806 -0.0326 C 0 0 0 0 0 0 -6.4384 -2.1539 0.0288 C 0 0 0 0 0 0 -6.4970 -2.8412 1.2552 C 0 0 0 0 0 0 -6.8798 -2.1601 2.4265 C 0 0 0 0 0 0 -7.2075 -0.7840 2.3714 C 0 0 0 0 0 0 -7.5997 -0.0608 3.5211 C 0 0 0 0 0 0 -7.7365 -0.6915 4.7208 O 0 0 0 0 0 0 -7.8779 1.2560 3.4721 N 0 0 0 0 0 0 -8.1145 -1.5464 4.6099 H 0 0 0 0 0 0 -7.8000 1.9227 2.3182 N 0 0 0 0 0 0 -8.4048 3.2552 0.0297 N 0 0 0 0 0 0 -9.4276 3.3859 -0.8125 C 0 0 0 0 0 0 -9.6745 2.5655 -1.6957 O 0 0 0 0 0 0 -10.3157 4.5719 -0.5727 C 0 0 0 0 0 0 -9.7846 5.7969 -0.1034 C 0 0 0 0 0 0 -10.6292 6.9058 0.1028 C 0 0 0 0 0 0 -12.0072 6.8028 -0.1668 C 0 0 0 0 0 0 -12.5404 5.5926 -0.6498 C 0 0 0 0 0 0 -11.6963 4.4837 -0.8564 C 0 0 0 0 0 0 -1.8686 4.5345 -1.1486 H 0 0 0 0 0 0 -1.9393 4.7865 0.5910 H 0 0 0 0 0 0 -0.5238 5.3079 -0.3162 H 0 0 0 0 0 0 -0.2204 -0.0244 0.4899 H 0 0 0 0 0 0 2.8321 1.5776 -0.5551 H 0 0 0 0 0 0 2.7737 1.8448 1.1995 H 0 0 0 0 0 0 2.3315 0.2614 0.5275 H 0 0 0 0 0 0 -2.9727 0.5022 0.3199 H 0 0 0 0 0 0 -5.0493 1.0271 0.1282 H 0 0 0 0 0 0 -6.7133 -0.3077 -1.0022 H 0 0 0 0 0 0 -6.1574 -2.6877 -0.8695 H 0 0 0 0 0 0 -6.2491 -3.8935 1.2944 H 0 0 0 0 0 0 -6.8982 -2.6964 3.3627 H 0 0 0 0 0 0 -8.2797 3.9398 0.7592 H 0 0 0 0 0 0 -8.7262 5.9002 0.0916 H 0 0 0 0 0 0 -10.2177 7.8376 0.4633 H 0 0 0 0 0 0 -12.6539 7.6539 -0.0097 H 0 0 0 0 0 0 -13.5963 5.5143 -0.8649 H 0 0 0 0 0 0 -12.1088 3.5580 -1.2332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC01839599 > 13_R_27_11_15_14 > -2.48662 > 6.94716e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC01839599-502 $$$$ ZINC01839601 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.4081 4.6140 -0.2351 C 0 0 0 0 0 0 -0.7546 3.2711 -0.0687 C 0 0 0 0 0 0 -1.3599 1.9824 0.0703 C 0 0 0 0 0 0 -0.2905 1.1380 0.1847 C 0 0 0 0 0 0 0.8527 1.9021 0.1156 N 0 0 0 0 0 0 0.5689 3.2079 -0.0390 N 0 0 0 0 0 0 2.2355 1.4843 0.1859 C 0 0 0 0 0 0 -2.7730 1.5994 0.0909 C 0 0 0 0 0 0 -3.7067 2.4720 -0.0295 N 0 0 0 0 0 0 -4.9840 2.0289 0.0004 N 0 0 0 0 0 0 -6.0536 2.8224 -0.1809 C 0 0 0 0 0 0 -5.9570 4.0377 -0.3740 O 0 0 0 0 0 0 -7.4452 2.1632 -0.1396 C 0 0 2 0 0 0 -7.5162 1.5939 0.7854 H 0 0 0 0 0 0 -7.6516 1.2453 -1.3375 C 0 0 0 0 0 0 -7.2037 -0.1799 -1.3234 C 0 0 0 0 0 0 -6.6797 -0.8129 -0.1672 C 0 0 0 0 0 0 -6.2530 -2.1544 -0.2136 C 0 0 0 0 0 0 -6.3492 -2.8864 -1.4102 C 0 0 0 0 0 0 -6.8856 -2.2795 -2.5602 C 0 0 0 0 0 0 -7.3182 -0.9360 -2.5200 C 0 0 0 0 0 0 -7.9219 -0.2960 -3.7384 C 0 0 0 0 0 0 -8.0371 -0.8896 -4.8068 O 0 0 0 0 0 0 -8.3255 0.9740 -3.5595 N 0 0 0 0 0 0 -8.7501 1.4468 -4.3438 H 0 0 0 0 0 0 -8.1840 1.7333 -2.4171 N 0 0 0 0 0 0 -8.4518 3.2207 -0.0642 N 0 0 0 0 0 0 -9.4271 3.3110 0.8405 C 0 0 0 0 0 0 -9.6959 2.4039 1.6262 O 0 0 0 0 0 0 -10.2314 4.5772 0.7961 C 0 0 0 0 0 0 -9.6281 5.8126 0.4596 C 0 0 0 0 0 0 -10.3942 6.9950 0.4361 C 0 0 0 0 0 0 -11.7644 6.9543 0.7570 C 0 0 0 0 0 0 -12.3680 5.7320 1.1090 C 0 0 0 0 0 0 -11.6024 4.5495 1.1331 C 0 0 0 0 0 0 -2.0261 4.6377 -1.1325 H 0 0 0 0 0 0 -2.0513 4.8420 0.6146 H 0 0 0 0 0 0 -0.6723 5.4142 -0.3181 H 0 0 0 0 0 0 -0.2472 0.0662 0.3082 H 0 0 0 0 0 0 2.7509 1.7679 -0.7321 H 0 0 0 0 0 0 2.7225 1.9703 1.0318 H 0 0 0 0 0 0 2.2983 0.4034 0.3109 H 0 0 0 0 0 0 -3.0119 0.5415 0.2110 H 0 0 0 0 0 0 -5.1011 1.0368 0.1336 H 0 0 0 0 0 0 -6.6054 -0.3043 0.7808 H 0 0 0 0 0 0 -5.8607 -2.6296 0.6745 H 0 0 0 0 0 0 -6.0268 -3.9178 -1.4449 H 0 0 0 0 0 0 -6.9752 -2.8484 -3.4760 H 0 0 0 0 0 0 -8.2786 4.0173 -0.6588 H 0 0 0 0 0 0 -8.5731 5.8669 0.2289 H 0 0 0 0 0 0 -9.9281 7.9350 0.1777 H 0 0 0 0 0 0 -12.3508 7.8617 0.7411 H 0 0 0 0 0 0 -13.4173 5.7005 1.3645 H 0 0 0 0 0 0 -12.0681 3.6140 1.4108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC01839601 > 13_S_27_11_15_14 > -2.53054 > 6.27346e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC01839601-503 $$$$ ZINC01839601 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2948 4.5395 0.3171 C 0 0 0 0 0 0 -0.6686 3.1942 0.0796 C 0 0 0 0 0 0 -1.2992 1.9230 -0.1013 C 0 0 0 0 0 0 -0.2478 1.0676 -0.2812 C 0 0 0 0 0 0 0.9100 1.8087 -0.2034 N 0 0 0 0 0 0 0.6529 3.1100 0.0192 N 0 0 0 0 0 0 2.2832 1.3722 -0.3270 C 0 0 0 0 0 0 -2.7190 1.5648 -0.1054 C 0 0 0 0 0 0 -3.6341 2.4468 0.0746 N 0 0 0 0 0 0 -4.9196 2.0261 0.0578 N 0 0 0 0 0 0 -5.9799 2.8516 0.1337 C 0 0 0 0 0 0 -5.8598 4.0749 0.2395 O 0 0 0 0 0 0 -7.3871 2.2176 0.1311 C 0 0 2 0 0 0 -7.4900 1.6567 1.0582 H 0 0 0 0 0 0 -7.4629 1.3158 -1.0760 C 0 0 0 0 0 0 -7.1459 -0.0715 -1.0762 C 0 0 0 0 0 0 -6.7506 -0.7814 0.0885 C 0 0 0 0 0 0 -6.4353 -2.1529 0.0119 C 0 0 0 0 0 0 -6.4974 -2.8281 -1.2211 C 0 0 0 0 0 0 -6.8879 -2.1366 -2.3837 C 0 0 0 0 0 0 -7.2199 -0.7623 -2.3133 C 0 0 0 0 0 0 -7.6198 -0.0290 -3.4539 C 0 0 0 0 0 0 -7.7601 -0.6480 -4.6592 O 0 0 0 0 0 0 -7.9022 1.2864 -3.3904 N 0 0 0 0 0 0 -8.1348 -1.5053 -4.5551 H 0 0 0 0 0 0 -7.8211 1.9418 -2.2303 N 0 0 0 0 0 0 -8.4197 3.2492 0.0742 N 0 0 0 0 0 0 -9.4391 3.3679 0.9224 C 0 0 0 0 0 0 -9.6790 2.5379 1.7985 O 0 0 0 0 0 0 -10.3321 4.5533 0.6987 C 0 0 0 0 0 0 -9.8073 5.7848 0.2395 C 0 0 0 0 0 0 -10.6565 6.8928 0.0483 C 0 0 0 0 0 0 -12.0330 6.7825 0.3232 C 0 0 0 0 0 0 -12.5599 5.5657 0.7963 C 0 0 0 0 0 0 -11.7111 4.4576 0.9878 C 0 0 0 0 0 0 -1.9622 4.8082 -0.5018 H 0 0 0 0 0 0 -1.8825 4.5391 1.2348 H 0 0 0 0 0 0 -0.5443 5.3255 0.4040 H 0 0 0 0 0 0 -0.2264 0.0026 -0.4567 H 0 0 0 0 0 0 2.7580 1.8894 -1.1612 H 0 0 0 0 0 0 2.8253 1.6042 0.5902 H 0 0 0 0 0 0 2.3243 0.2975 -0.5038 H 0 0 0 0 0 0 -2.9798 0.5179 -0.2687 H 0 0 0 0 0 0 -5.0572 1.0337 -0.0622 H 0 0 0 0 0 0 -6.7115 -0.3180 1.0626 H 0 0 0 0 0 0 -6.1484 -2.6947 0.9035 H 0 0 0 0 0 0 -6.2461 -3.8792 -1.2720 H 0 0 0 0 0 0 -6.9089 -2.6637 -3.3252 H 0 0 0 0 0 0 -8.3002 3.9416 -0.6489 H 0 0 0 0 0 0 -8.7502 5.8936 0.0406 H 0 0 0 0 0 0 -10.2498 7.8296 -0.3046 H 0 0 0 0 0 0 -12.6831 7.6330 0.1777 H 0 0 0 0 0 0 -13.6145 5.4816 1.0154 H 0 0 0 0 0 0 -12.1188 3.5267 1.3571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC01839601 > 13_S_27_11_15_14 > -2.48661 > 0.000128581 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC01839601-504 $$$$ ZINC01841355 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.1274 -1.9068 -0.4826 C 0 0 0 0 0 0 0.5689 -0.4650 -0.3390 C 0 0 0 0 0 0 0.2036 0.4881 -1.3097 C 0 0 0 0 0 0 0.6127 1.8283 -1.1715 C 0 0 0 0 0 0 1.3875 2.2380 -0.0685 C 0 0 0 0 0 0 1.7500 1.2748 0.9061 C 0 0 0 0 0 0 1.3416 -0.0666 0.7698 C 0 0 0 0 0 0 1.7426 3.5681 -0.0179 O 0 0 0 0 0 0 2.5146 4.0189 1.0872 C 0 0 0 0 0 0 2.7806 5.5199 0.9324 C 0 0 0 0 0 0 1.6053 6.2389 1.2835 O 0 0 0 0 0 0 1.6261 7.6125 1.1889 C 0 0 0 0 0 0 2.7575 8.3713 0.8006 C 0 0 0 0 0 0 2.6846 9.7768 0.7342 C 0 0 0 0 0 0 1.4841 10.4512 1.0530 C 0 0 0 0 0 0 0.3583 9.6943 1.4394 C 0 0 0 0 0 0 0.4326 8.2894 1.5060 C 0 0 0 0 0 0 1.3803 11.9176 0.9913 C 0 0 0 0 0 0 2.3732 12.6604 0.6526 N 0 0 0 0 0 0 2.1626 13.9970 0.6293 N 0 0 0 0 0 0 3.0781 14.9003 0.2388 C 0 0 0 0 0 0 4.2178 14.5993 -0.1142 O 0 0 0 0 0 0 2.6667 16.3747 0.2685 C 0 0 0 0 0 0 1.3799 16.5383 -0.4753 C 0 0 0 0 0 0 0.1849 16.3655 0.1091 N 0 0 0 0 0 0 -0.8642 16.5425 -0.7795 N 0 0 0 0 0 0 -0.4329 16.8585 -2.0010 C 0 0 0 0 0 0 1.3089 16.9584 -2.1842 S 0 0 0 0 0 0 -1.2820 17.0893 -3.0615 N 0 0 0 0 0 0 0.0268 -2.1804 -1.5333 H 0 0 0 0 0 0 0.8513 -2.5833 -0.0274 H 0 0 0 0 0 0 -0.8363 -2.0549 0.0052 H 0 0 0 0 0 0 -0.3919 0.1989 -2.1635 H 0 0 0 0 0 0 0.3290 2.5544 -1.9192 H 0 0 0 0 0 0 2.3405 1.5379 1.7696 H 0 0 0 0 0 0 1.6246 -0.7878 1.5227 H 0 0 0 0 0 0 2.0073 3.8242 2.0335 H 0 0 0 0 0 0 3.4678 3.4884 1.0974 H 0 0 0 0 0 0 3.5901 5.8084 1.6045 H 0 0 0 0 0 0 3.0930 5.7409 -0.0895 H 0 0 0 0 0 0 3.6956 7.9023 0.5476 H 0 0 0 0 0 0 3.5607 10.3351 0.4347 H 0 0 0 0 0 0 -0.5722 10.1839 1.6876 H 0 0 0 0 0 0 -0.4363 7.7198 1.8021 H 0 0 0 0 0 0 0.4190 12.3685 1.2447 H 0 0 0 0 0 0 1.2340 14.3102 0.8832 H 0 0 0 0 0 0 2.5480 16.7082 1.2993 H 0 0 0 0 0 0 3.4387 16.9892 -0.1951 H 0 0 0 0 0 0 -2.2546 16.8461 -2.9518 H 0 0 0 0 0 0 -0.9197 17.0989 -4.0020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01841355 > -0.190129 > 0.000101906 > 1 > ZINC01841355-505 $$$$ ZINC01844216 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 1.0956 -2.3052 1.4351 C 0 0 0 0 0 0 1.1331 -0.7907 1.3101 C 0 0 0 0 0 0 1.9246 -0.0569 2.2242 C 0 0 0 0 0 0 1.9851 1.3482 2.1533 C 0 0 0 0 0 0 1.2495 2.0163 1.1555 C 0 0 0 0 0 0 0.4469 1.3101 0.2398 C 0 0 0 0 0 0 0.3884 -0.0963 0.3166 C 0 0 0 0 0 0 -0.6398 -0.9525 -0.8933 S 0 0 0 0 0 0 -1.4256 -2.0079 -0.2415 O 0 0 0 0 0 0 -1.2861 0.0451 -1.7557 O 0 0 0 0 0 0 0.5015 -1.7310 -1.8827 N 0 0 0 0 0 0 1.3047 3.4845 1.0794 C 0 0 0 0 0 0 2.5481 4.2605 0.8317 C 0 0 0 0 0 0 3.7848 3.6211 0.5778 C 0 0 0 0 0 0 4.9470 4.3796 0.3393 C 0 0 0 0 0 0 4.8844 5.7849 0.3447 C 0 0 0 0 0 0 3.6576 6.4325 0.5837 C 0 0 0 0 0 0 2.4858 5.6782 0.8259 C 0 0 0 0 0 0 1.1606 6.3373 1.0632 C 0 0 0 0 0 0 1.0825 7.6300 1.1028 N 0 0 0 0 0 0 -0.1779 8.1963 1.3299 C 0 0 0 0 0 0 -0.5492 8.4922 2.6591 C 0 0 0 0 0 0 -1.8098 9.0462 2.9460 C 0 0 0 0 0 0 -2.7128 9.3171 1.9026 C 0 0 0 0 0 0 -2.3538 9.0426 0.5677 C 0 0 0 0 0 0 -1.0810 8.4863 0.2708 C 0 0 0 0 0 0 -0.7452 8.2306 -1.0801 C 0 0 0 0 0 0 -1.6591 8.5139 -2.1132 C 0 0 0 0 0 0 -2.9198 9.0593 -1.8091 C 0 0 0 0 0 0 -3.2656 9.3245 -0.4709 C 0 0 0 0 0 0 0.0951 5.4442 1.2054 N 0 0 0 0 0 0 -0.8196 5.8612 1.3211 H 0 0 0 0 0 0 0.1743 4.0996 1.2303 N 0 0 0 0 0 0 1.3100 -2.7856 0.4809 H 0 0 0 0 0 0 1.8312 -2.6650 2.1545 H 0 0 0 0 0 0 0.1129 -2.6347 1.7740 H 0 0 0 0 0 0 2.4867 -0.5693 2.9920 H 0 0 0 0 0 0 2.5848 1.9031 2.8617 H 0 0 0 0 0 0 -0.1222 1.8390 -0.5116 H 0 0 0 0 0 0 0.9265 -1.0355 -2.4913 H 0 0 0 0 0 0 0.0099 -2.4317 -2.4329 H 0 0 0 0 0 0 3.8566 2.5440 0.5572 H 0 0 0 0 0 0 5.8874 3.8828 0.1483 H 0 0 0 0 0 0 5.7748 6.3687 0.1600 H 0 0 0 0 0 0 3.6192 7.5127 0.5773 H 0 0 0 0 0 0 0.1389 8.2887 3.4672 H 0 0 0 0 0 0 -2.0825 9.2653 3.9679 H 0 0 0 0 0 0 -3.6788 9.7431 2.1315 H 0 0 0 0 0 0 0.2190 7.8172 -1.3363 H 0 0 0 0 0 0 -1.3897 8.3135 -3.1400 H 0 0 0 0 0 0 -3.6203 9.2775 -2.6021 H 0 0 0 0 0 0 -4.2340 9.7472 -0.2465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 33 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC01844216 > 24.2786 > 0.000122603 > 1 > ZINC01844216-506 $$$$ ZINC01848326 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.8236 0.3785 -0.3334 C 0 0 0 0 0 0 -1.2848 0.9803 0.9802 C 0 0 0 0 0 0 -2.5716 1.5347 1.1418 C 0 0 0 0 0 0 -2.9489 2.0785 2.3862 C 0 0 0 0 0 0 -2.0121 2.0614 3.4552 C 0 0 0 0 0 0 -2.3156 2.5986 4.7293 C 0 0 0 0 0 0 -1.3711 2.5550 5.7798 C 0 0 0 0 0 0 -0.0944 1.9877 5.5386 C 0 0 0 0 0 0 0.2236 1.4564 4.2728 C 0 0 0 0 0 0 -0.7292 1.4890 3.2359 C 0 0 0 0 0 0 -1.7404 3.1213 7.0332 N 0 0 0 0 0 0 -1.2447 2.8314 8.2499 C 0 0 0 0 0 0 -0.3795 1.9825 8.4451 O 0 0 0 0 0 0 -1.8319 3.6011 9.4380 C 0 0 0 0 0 0 -0.7558 4.0224 10.4600 C 0 0 0 0 0 0 -1.3369 4.7457 11.6927 C 0 0 0 0 0 0 -0.2498 5.2103 12.6681 C 0 0 0 0 0 0 0.7819 5.7129 12.2319 O 0 0 0 0 0 0 -0.5045 5.0565 13.9801 N 0 0 0 0 0 0 0.3303 5.4033 15.0806 C 0 0 0 0 0 0 1.7423 5.4807 14.9800 C 0 0 0 0 0 0 2.5216 5.8120 16.1063 C 0 0 0 0 0 0 1.8984 6.0666 17.3436 C 0 0 0 0 0 0 0.4843 5.9857 17.4670 C 0 0 0 0 0 0 -0.2860 5.6441 16.3294 C 0 0 0 0 0 0 -0.1114 6.2478 18.7309 C 0 0 0 0 0 0 0.7207 6.5712 19.8216 C 0 0 0 0 0 0 2.1181 6.6364 19.6420 C 0 0 0 0 0 0 3.0632 6.9819 20.7768 C 0 0 0 0 0 0 -1.4428 6.1973 18.9245 N 0 0 0 0 0 0 -4.1844 2.5967 2.5189 N 0 0 0 0 0 0 -0.5718 -0.6757 -0.2098 H 0 0 0 0 0 0 0.0558 0.9014 -0.7123 H 0 0 0 0 0 0 -1.6021 0.4459 -1.0948 H 0 0 0 0 0 0 -3.2616 1.5370 0.3077 H 0 0 0 0 0 0 -3.2848 3.0381 4.9019 H 0 0 0 0 0 0 0.6622 1.9584 6.3122 H 0 0 0 0 0 0 1.2076 1.0307 4.1349 H 0 0 0 0 0 0 -2.4970 3.7875 7.0273 H 0 0 0 0 0 0 -2.3666 4.4834 9.0845 H 0 0 0 0 0 0 -2.5681 2.9566 9.9199 H 0 0 0 0 0 0 -0.1988 3.1446 10.7937 H 0 0 0 0 0 0 -0.0273 4.6662 9.9629 H 0 0 0 0 0 0 -1.8968 5.6262 11.3757 H 0 0 0 0 0 0 -2.0419 4.0891 12.2038 H 0 0 0 0 0 0 -1.4199 4.6949 14.1985 H 0 0 0 0 0 0 2.2506 5.2795 14.0457 H 0 0 0 0 0 0 3.5943 5.8629 15.9828 H 0 0 0 0 0 0 -1.3585 5.5767 16.4164 H 0 0 0 0 0 0 0.2969 6.7719 20.7972 H 0 0 0 0 0 0 3.7701 6.1702 20.9540 H 0 0 0 0 0 0 3.6273 7.8876 20.5496 H 0 0 0 0 0 0 2.5190 7.1555 21.7063 H 0 0 0 0 0 0 -2.1040 6.1012 18.1683 H 0 0 0 0 0 0 -1.8618 6.4248 19.8176 H 0 0 0 0 0 0 -4.5669 2.8828 3.4078 H 0 0 0 0 0 0 -4.8594 2.5685 1.7647 H 0 0 0 0 0 0 -0.4256 0.9789 2.0229 N 0 3 0 0 0 0 0.5002 0.5718 1.8847 H 0 0 0 0 0 0 2.6444 6.3854 18.4232 N 0 3 0 0 0 0 3.6579 6.4391 18.3149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 58 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 60 2 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 58 1 60 1 M END > ZINC01848326 > 74.6053 > 8.9669e-05 > 1 > ZINC01848326-507 $$$$ ZINC01851708 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -5.5908 5.1703 3.0235 C 0 0 0 0 0 0 -5.9095 3.8956 3.3200 C 0 0 0 0 0 0 -6.7024 3.5497 4.5149 C 0 0 0 0 0 0 -7.6862 2.5365 4.4554 C 0 0 0 0 0 0 -8.4531 2.2108 5.5908 C 0 0 0 0 0 0 -8.2467 2.8985 6.8014 C 0 0 0 0 0 0 -7.2754 3.9149 6.8710 C 0 0 0 0 0 0 -6.5113 4.2390 5.7333 C 0 0 0 0 0 0 -8.9735 2.5886 7.8823 N 0 0 0 0 0 0 -5.4847 2.8047 2.5778 N 0 0 0 0 0 0 -4.6487 2.9214 1.4737 N 0 0 0 0 0 0 -3.9899 1.8634 0.9880 C 0 0 0 0 0 0 -4.1205 0.7354 1.4639 O 0 0 0 0 0 0 -3.0709 2.1001 -0.2123 C 0 0 0 0 0 0 -2.0504 3.0984 0.0743 N 0 0 0 0 0 0 -0.7145 2.8644 0.4211 C 0 0 0 0 0 0 -0.0193 1.6482 0.5903 C 0 0 0 0 0 0 1.3435 1.6561 0.9403 C 0 0 0 0 0 0 2.0160 2.8782 1.1230 C 0 0 0 0 0 0 1.3247 4.0938 0.9598 C 0 0 0 0 0 0 -0.0450 4.1123 0.6104 C 0 0 0 0 0 0 -1.0171 5.1458 0.3854 C 0 0 0 0 0 0 -2.2302 4.4812 0.0670 C 0 0 0 0 0 0 -3.4044 5.1279 -0.1955 N 0 0 0 0 0 0 -3.3226 6.4797 -0.1384 C 0 0 0 0 0 0 -4.4811 7.2430 -0.3924 C 0 0 0 0 0 0 -4.4524 8.6481 -0.3418 C 0 0 0 0 0 0 -3.2526 9.3095 -0.0341 C 0 0 0 0 0 0 -2.0883 8.5644 0.2223 C 0 0 0 0 0 0 -2.0977 7.1549 0.1774 C 0 0 0 0 0 0 -0.9492 6.4801 0.4381 N 0 0 0 0 0 0 -3.2102 11.0322 0.0299 Cl 0 0 0 0 0 0 -5.9353 5.9869 3.6411 H 0 0 0 0 0 0 -4.9888 5.4337 2.1683 H 0 0 0 0 0 0 -7.8688 2.0097 3.5306 H 0 0 0 0 0 0 -9.2004 1.4344 5.5186 H 0 0 0 0 0 0 -7.1064 4.4536 7.7917 H 0 0 0 0 0 0 -5.7646 5.0154 5.8061 H 0 0 0 0 0 0 -8.7704 2.9960 8.7834 H 0 0 0 0 0 0 -9.5999 1.7970 7.8822 H 0 0 0 0 0 0 -5.5729 1.8656 2.9546 H 0 0 0 0 0 0 -4.5276 3.8520 1.0896 H 0 0 0 0 0 0 -3.6656 2.4362 -1.0620 H 0 0 0 0 0 0 -2.5967 1.1647 -0.5075 H 0 0 0 0 0 0 -0.5259 0.7033 0.4584 H 0 0 0 0 0 0 1.8730 0.7232 1.0706 H 0 0 0 0 0 0 3.0623 2.8848 1.3926 H 0 0 0 0 0 0 1.8407 5.0317 1.1058 H 0 0 0 0 0 0 -5.4075 6.7413 -0.6305 H 0 0 0 0 0 0 -5.3487 9.2181 -0.5391 H 0 0 0 0 0 0 -1.1703 9.0812 0.4594 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC01851708 > 10.3304 > 0.000120405 > 1 > ZINC01851708-508 $$$$ ZINC01861200 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -12.5522 -12.9016 0.7209 C 0 0 0 0 0 0 -11.5017 -11.9094 0.1972 C 0 0 0 0 0 0 -9.8544 -13.3709 -0.9337 C 0 0 0 0 0 0 -8.7688 -14.4160 -0.6292 C 0 0 0 0 0 0 -9.0928 -11.4125 0.3774 C 0 0 0 0 0 0 -8.9136 -10.9688 1.8511 C 0 0 0 0 0 0 -8.0558 -9.7939 1.9628 N 0 0 0 0 0 0 -8.4355 -8.5764 1.5563 C 0 0 0 0 0 0 -9.5167 -8.3907 1.0051 O 0 0 0 0 0 0 -7.4455 -7.4972 1.7026 C 0 0 0 0 0 0 -7.2389 -6.3617 0.9641 C 0 0 0 0 0 0 -6.1224 -5.6751 1.5489 C 0 0 0 0 0 0 -5.4204 -4.4861 1.2510 C 0 0 0 0 0 0 -4.3224 -4.0572 2.0378 C 0 0 0 0 0 0 -3.9371 -4.8161 3.1634 C 0 0 0 0 0 0 -4.6193 -6.0034 3.4860 C 0 0 0 0 0 0 -5.6896 -6.4240 2.6799 C 0 0 0 0 0 0 -6.5221 -7.5229 2.7412 N 0 0 0 0 0 0 -6.5329 -8.1964 3.4895 H 0 0 0 0 0 0 -3.5971 -2.8645 1.7703 N 0 0 0 0 0 0 -3.4812 -2.1824 0.6181 C 0 0 0 0 0 0 -3.9153 -2.5615 -0.4666 O 0 0 0 0 0 0 -2.6747 -0.9499 0.7065 C 0 0 0 0 0 0 -1.8953 -0.3094 -0.2218 C 0 0 0 0 0 0 -1.3470 0.8548 0.4165 C 0 0 0 0 0 0 -0.4806 1.8977 0.0146 C 0 0 0 0 0 0 -0.1273 2.9342 0.9027 C 0 0 0 0 0 0 -0.6365 2.9503 2.2158 C 0 0 0 0 0 0 -1.5011 1.9273 2.6437 C 0 0 0 0 0 0 -1.8427 0.8973 1.7519 C 0 0 0 0 0 0 -2.6498 -0.2129 1.8853 N 0 0 0 0 0 0 -3.2332 -0.4188 2.6806 H 0 0 0 0 0 0 0.6947 3.9091 0.4992 N 0 0 0 0 0 0 -12.6225 -13.8019 0.1098 H 0 0 0 0 0 0 -12.3454 -13.2061 1.7477 H 0 0 0 0 0 0 -13.5420 -12.4416 0.7185 H 0 0 0 0 0 0 -11.5594 -11.0117 0.8157 H 0 0 0 0 0 0 -11.7539 -11.5819 -0.8137 H 0 0 0 0 0 0 -10.7605 -13.9122 -1.2098 H 0 0 0 0 0 0 -9.5840 -12.7801 -1.8116 H 0 0 0 0 0 0 -7.7972 -13.9677 -0.4205 H 0 0 0 0 0 0 -9.0400 -15.0452 0.2197 H 0 0 0 0 0 0 -8.6310 -15.0791 -1.4852 H 0 0 0 0 0 0 -9.3563 -10.5785 -0.2760 H 0 0 0 0 0 0 -8.1244 -11.7618 0.0174 H 0 0 0 0 0 0 -8.4735 -11.7747 2.4399 H 0 0 0 0 0 0 -9.8717 -10.7343 2.3192 H 0 0 0 0 0 0 -7.1185 -9.8839 2.3258 H 0 0 0 0 0 0 -7.7981 -6.0427 0.0963 H 0 0 0 0 0 0 -5.7465 -3.9114 0.3966 H 0 0 0 0 0 0 -3.1080 -4.5012 3.7820 H 0 0 0 0 0 0 -4.3120 -6.5817 4.3437 H 0 0 0 0 0 0 -3.0113 -2.5120 2.5086 H 0 0 0 0 0 0 -1.7219 -0.6239 -1.2406 H 0 0 0 0 0 0 -0.0935 1.8850 -0.9921 H 0 0 0 0 0 0 -0.3695 3.7431 2.9002 H 0 0 0 0 0 0 -1.8916 1.9418 3.6488 H 0 0 0 0 0 0 1.0255 3.9696 -0.4531 H 0 0 0 0 0 0 0.9139 4.6961 1.0933 H 0 0 0 0 0 0 -10.1230 -12.4761 0.2263 N 0 3 0 0 0 0 -10.0695 -13.0537 1.0534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 60 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 60 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 60 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC01861200 > -4.34445 > 0.000154343 > 1 > ZINC01861200-509 $$$$ ZINC01873986 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -8.8466 4.3999 -4.5198 C 0 0 0 0 0 0 -7.7144 5.0613 -4.2373 C 0 0 0 0 0 0 -7.4982 5.8873 -2.9876 C 0 0 0 0 0 0 -6.3945 5.3495 -2.2100 N 0 0 0 0 0 0 -5.8969 5.9182 -1.1049 C 0 0 0 0 0 0 -6.3430 6.9790 -0.6708 O 0 0 0 0 0 0 -4.8074 5.1682 -0.4326 C 0 0 0 0 0 0 -4.6099 5.0697 0.9772 C 0 0 0 0 0 0 -3.4727 4.2766 1.2789 C 0 0 0 0 0 0 -3.0201 4.0004 2.5373 N 0 0 0 0 0 0 -3.7682 4.5539 3.5221 C 0 0 0 0 0 0 -3.3968 4.3403 4.8661 C 0 0 0 0 0 0 -4.1406 4.8902 5.9260 C 0 0 0 0 0 0 -5.2770 5.6686 5.6493 C 0 0 0 0 0 0 -5.6614 5.8916 4.3147 C 0 0 0 0 0 0 -4.9274 5.3483 3.2399 C 0 0 0 0 0 0 -5.3418 5.5945 1.9712 N 0 0 0 0 0 0 -2.9564 3.8761 0.0409 N 0 0 0 0 0 0 -3.7632 4.4393 -0.9553 C 0 0 0 0 0 0 -3.4901 4.2399 -2.3121 N 0 0 0 0 0 0 -1.8589 3.1018 -0.3517 N 0 0 0 0 0 0 -1.3379 2.2640 0.4468 C 0 0 0 0 0 0 -0.1566 1.4329 0.1326 C 0 0 0 0 0 0 0.5127 1.5374 -1.1113 C 0 0 0 0 0 0 1.6390 0.7372 -1.3941 C 0 0 0 0 0 0 2.1031 -0.1761 -0.4290 C 0 0 0 0 0 0 1.4436 -0.2832 0.8050 C 0 0 0 0 0 0 0.3210 0.5127 1.0918 C 0 0 0 0 0 0 1.9309 -1.1793 1.7014 O 0 0 0 0 0 0 3.1895 -0.9727 -0.6556 O 0 0 0 0 0 0 -9.6915 4.4187 -3.8462 H 0 0 0 0 0 0 -8.9455 3.8283 -5.4312 H 0 0 0 0 0 0 -6.8911 5.0217 -4.9369 H 0 0 0 0 0 0 -8.4017 5.9029 -2.3750 H 0 0 0 0 0 0 -7.2846 6.9192 -3.2726 H 0 0 0 0 0 0 -5.9837 4.4692 -2.4859 H 0 0 0 0 0 0 -2.5238 3.7432 5.0845 H 0 0 0 0 0 0 -3.8378 4.7146 6.9483 H 0 0 0 0 0 0 -5.8543 6.0961 6.4565 H 0 0 0 0 0 0 -6.5346 6.4919 4.1045 H 0 0 0 0 0 0 -2.6227 3.7594 -2.5164 H 0 0 0 0 0 0 -3.8055 4.8584 -3.0456 H 0 0 0 0 0 0 -1.7621 2.1004 1.4402 H 0 0 0 0 0 0 0.1630 2.2378 -1.8567 H 0 0 0 0 0 0 2.1338 0.8347 -2.3489 H 0 0 0 0 0 0 -0.1675 0.4111 2.0504 H 0 0 0 0 0 0 2.6802 -1.5827 1.2772 H 0 0 0 0 0 0 3.5814 -0.8371 -1.5051 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC01873986 > 37.7807 > 4.19339e-05 > 1 > ZINC01873986-510 $$$$ ZINC01881663 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.2895 6.7539 16.7272 C 0 0 0 0 0 0 -0.0361 6.9996 15.9979 C 0 0 0 0 0 0 -0.0782 6.3328 14.6156 C 0 0 0 0 0 0 -1.4061 6.5788 13.8850 C 0 0 0 0 0 0 -1.4479 5.9115 12.5026 C 0 0 0 0 0 0 -2.7752 6.1566 11.7691 C 0 0 0 0 0 0 -2.8015 5.5064 10.3952 C 0 0 0 0 0 0 -3.4150 4.2458 10.2391 C 0 0 0 0 0 0 -3.4544 3.6281 8.9742 C 0 0 0 0 0 0 -4.0798 2.3267 8.7717 C 0 0 0 0 0 0 -4.1175 1.7369 7.5612 C 0 0 0 0 0 0 -3.5143 2.4453 6.4067 C 0 0 0 0 0 0 -3.5007 2.0046 5.1939 N 0 0 0 0 0 0 -2.9099 2.7469 4.2260 N 0 0 0 0 0 0 -2.8055 2.3580 2.9494 C 0 0 0 0 0 0 -3.2304 1.2781 2.5380 O 0 0 0 0 0 0 -2.1225 3.3490 2.0493 C 0 0 0 0 0 0 -2.5768 4.6887 2.0366 C 0 0 0 0 0 0 -1.9771 5.6431 1.1957 C 0 0 0 0 0 0 -0.9166 5.2630 0.3565 C 0 0 0 0 0 0 -0.4579 3.9327 0.3578 C 0 0 0 0 0 0 -1.0531 2.9581 1.2002 C 0 0 0 0 0 0 -0.6128 1.6510 1.2546 O 0 0 0 0 0 0 0.3093 1.2008 0.2734 C 0 0 0 0 0 0 -2.9037 3.6842 6.5944 O 0 0 0 0 0 0 -2.8821 4.2594 7.8496 C 0 0 0 0 0 0 -2.2664 5.5166 8.0084 C 0 0 0 0 0 0 -2.2219 6.1384 9.2709 C 0 0 0 0 0 0 -1.6073 7.3502 9.3868 O 0 0 0 0 0 0 -4.7736 0.4177 7.4025 C 0 0 0 0 0 0 -5.3753 -0.1412 8.3135 O 0 0 0 0 0 0 -4.7108 -0.2269 6.2404 N 0 0 0 0 0 0 1.2915 7.2376 17.7044 H 0 0 0 0 0 0 1.4627 5.6889 16.8849 H 0 0 0 0 0 0 2.1325 7.1502 16.1602 H 0 0 0 0 0 0 -0.1941 8.0739 15.8933 H 0 0 0 0 0 0 -0.8573 6.6261 16.6114 H 0 0 0 0 0 0 0.0827 5.2593 14.7260 H 0 0 0 0 0 0 0.7472 6.7063 14.0075 H 0 0 0 0 0 0 -1.5668 7.6525 13.7774 H 0 0 0 0 0 0 -2.2295 6.2035 14.4945 H 0 0 0 0 0 0 -1.2915 4.8372 12.6123 H 0 0 0 0 0 0 -0.6184 6.2790 11.8969 H 0 0 0 0 0 0 -2.9678 7.2252 11.6680 H 0 0 0 0 0 0 -3.6016 5.7646 12.3639 H 0 0 0 0 0 0 -3.8571 3.7491 11.0907 H 0 0 0 0 0 0 -4.5179 1.8417 9.6337 H 0 0 0 0 0 0 -2.5129 3.6269 4.5218 H 0 0 0 0 0 0 -3.4057 4.9881 2.6621 H 0 0 0 0 0 0 -2.3347 6.6631 1.1885 H 0 0 0 0 0 0 -0.4533 5.9923 -0.2923 H 0 0 0 0 0 0 0.3632 3.6863 -0.2974 H 0 0 0 0 0 0 0.4636 0.1285 0.3931 H 0 0 0 0 0 0 1.2790 1.6869 0.3858 H 0 0 0 0 0 0 -0.0670 1.3683 -0.7368 H 0 0 0 0 0 0 -1.8209 6.0090 7.1568 H 0 0 0 0 0 0 -1.5638 7.6575 10.2789 H 0 0 0 0 0 0 -4.2479 0.1851 5.4386 H 0 0 0 0 0 0 -5.1635 -1.1241 6.1741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 28 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC01881663 > 15.8229 > 0.000105673 > 1 > ZINC01881663-511 $$$$ ZINC01885917 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1121 -4.1177 -0.8378 C 0 0 0 0 0 0 2.4517 -2.7632 -0.6844 C 0 0 0 0 0 0 3.0221 -1.6262 -1.2908 C 0 0 0 0 0 0 2.4122 -0.3654 -1.1427 C 0 0 0 0 0 0 1.2213 -0.2279 -0.3970 C 0 0 0 0 0 0 0.6643 -1.3698 0.2268 C 0 0 0 0 0 0 1.2748 -2.6309 0.0795 C 0 0 0 0 0 0 0.5896 1.1263 -0.2451 C 0 0 0 0 0 0 1.2849 2.1396 -0.2191 O 0 0 0 0 0 0 -0.7513 1.1093 -0.2574 N 0 0 0 0 0 0 -1.6508 2.1861 -0.0887 C 0 0 0 0 0 0 -1.3076 3.3676 0.4405 N 0 0 0 0 0 0 -2.3833 4.2371 0.5141 N 0 0 0 0 0 0 -3.5085 3.6962 0.0271 C 0 0 0 0 0 0 -3.3464 2.0300 -0.5187 S 0 0 0 0 0 0 -4.7898 4.4623 -0.0605 C 0 0 0 0 0 0 -4.8112 5.2432 -1.3779 C 0 0 0 0 0 0 -5.8051 5.1788 -2.1002 O 0 0 0 0 0 0 -3.7282 5.9827 -1.6735 N 0 0 0 0 0 0 -3.5803 6.7022 -2.8097 N 0 0 0 0 0 0 -2.4421 7.2702 -2.9933 C 0 0 0 0 0 0 -2.1512 8.0800 -4.1870 C 0 0 0 0 0 0 -3.1246 8.2961 -5.1897 C 0 0 0 0 0 0 -2.8174 9.0752 -6.3206 C 0 0 0 0 0 0 -1.5371 9.6395 -6.4529 C 0 0 0 0 0 0 -0.5504 9.4380 -5.4690 C 0 0 0 0 0 0 -0.8677 8.6531 -4.3326 C 0 0 0 0 0 0 0.6740 10.0339 -5.6940 O 0 0 0 0 0 0 1.6984 9.8404 -4.7294 C 0 0 0 0 0 0 -1.2261 10.3943 -7.5408 O 0 0 0 0 0 0 3.8432 -4.2711 -0.0437 H 0 0 0 0 0 0 2.3753 -4.9198 -0.7868 H 0 0 0 0 0 0 3.6255 -4.1939 -1.7967 H 0 0 0 0 0 0 3.9323 -1.7130 -1.8671 H 0 0 0 0 0 0 2.8607 0.5037 -1.6045 H 0 0 0 0 0 0 -0.2233 -1.2897 0.8372 H 0 0 0 0 0 0 0.8417 -3.4950 0.5631 H 0 0 0 0 0 0 -1.1637 0.2102 -0.4361 H 0 0 0 0 0 0 -5.6339 3.7739 -0.0176 H 0 0 0 0 0 0 -4.8739 5.1495 0.7815 H 0 0 0 0 0 0 -2.9335 5.9671 -1.0459 H 0 0 0 0 0 0 -1.6488 7.1581 -2.2516 H 0 0 0 0 0 0 -4.1127 7.8666 -5.0989 H 0 0 0 0 0 0 -3.5623 9.2394 -7.0854 H 0 0 0 0 0 0 -0.1346 8.4790 -3.5603 H 0 0 0 0 0 0 1.4124 10.2442 -3.7572 H 0 0 0 0 0 0 1.9519 8.7848 -4.6226 H 0 0 0 0 0 0 2.5990 10.3638 -5.0505 H 0 0 0 0 0 0 -0.3282 10.6863 -7.4582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01885917 > -8.13587 > 0.000107183 > 1 > ZINC01885917-512 $$$$ ZINC01885920 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3958 -5.1166 -0.5726 C 0 0 0 0 0 0 2.0228 -3.6516 -0.4786 C 0 0 0 0 0 0 2.7123 -2.6958 -1.2512 C 0 0 0 0 0 0 2.3704 -1.3327 -1.1589 C 0 0 0 0 0 0 1.3300 -0.9105 -0.3030 C 0 0 0 0 0 0 0.6548 -1.8724 0.4857 C 0 0 0 0 0 0 0.9973 -3.2359 0.3942 C 0 0 0 0 0 0 0.9847 0.5485 -0.2137 C 0 0 0 0 0 0 1.8536 1.4052 -0.3615 O 0 0 0 0 0 0 -0.3267 0.7930 -0.0758 N 0 0 0 0 0 0 -0.9838 2.0338 0.0856 C 0 0 0 0 0 0 -0.3619 3.1675 0.4349 N 0 0 0 0 0 0 -1.2422 4.2311 0.5470 N 0 0 0 0 0 0 -2.5042 3.8781 0.2674 C 0 0 0 0 0 0 -2.7235 2.1725 -0.1115 S 0 0 0 0 0 0 -3.6267 4.8658 0.2615 C 0 0 0 0 0 0 -3.6917 5.5335 -1.1151 C 0 0 0 0 0 0 -4.7691 5.6001 -1.7051 O 0 0 0 0 0 0 -2.5501 6.0372 -1.6147 N 0 0 0 0 0 0 -2.4501 6.6297 -2.8260 N 0 0 0 0 0 0 -1.2764 6.9849 -3.2125 C 0 0 0 0 0 0 -1.0109 7.6402 -4.5119 C 0 0 0 0 0 0 0.3327 7.9692 -4.7945 C 0 0 0 0 0 0 0.6823 8.5940 -6.0040 C 0 0 0 0 0 0 -0.3101 8.8994 -6.9509 C 0 0 0 0 0 0 -1.6664 8.5815 -6.6969 C 0 0 0 0 0 0 -2.0123 7.9520 -5.4769 C 0 0 0 0 0 0 -3.3326 7.6580 -5.2646 O 0 0 0 0 0 0 -2.6895 8.8529 -7.5830 O 0 0 0 0 0 0 -2.3747 9.4843 -8.8139 C 0 0 0 0 0 0 3.1807 -5.3512 0.1468 H 0 0 0 0 0 0 1.5357 -5.7533 -0.3634 H 0 0 0 0 0 0 2.7602 -5.3620 -1.5706 H 0 0 0 0 0 0 3.5100 -3.0010 -1.9134 H 0 0 0 0 0 0 2.9099 -0.6044 -1.7491 H 0 0 0 0 0 0 -0.1178 -1.5757 1.1799 H 0 0 0 0 0 0 0.4766 -3.9607 1.0038 H 0 0 0 0 0 0 -0.9170 -0.0195 -0.1170 H 0 0 0 0 0 0 -4.5662 4.3566 0.4772 H 0 0 0 0 0 0 -3.4677 5.6182 1.0340 H 0 0 0 0 0 0 -1.6887 5.9261 -1.0927 H 0 0 0 0 0 0 -0.4182 6.8001 -2.5634 H 0 0 0 0 0 0 1.1132 7.7433 -4.0817 H 0 0 0 0 0 0 1.7147 8.8398 -6.2071 H 0 0 0 0 0 0 -0.0047 9.3788 -7.8679 H 0 0 0 0 0 0 -3.4699 7.2355 -4.4237 H 0 0 0 0 0 0 -1.9319 10.4685 -8.6556 H 0 0 0 0 0 0 -1.6994 8.8734 -9.4143 H 0 0 0 0 0 0 -3.2902 9.6242 -9.3886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01885920 > 6.98044 > 7.24235e-05 > 1 > ZINC01885920-513 $$$$ ZINC01887234 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.5219 11.8509 -2.4798 C 0 0 0 0 0 0 4.8373 11.7233 -0.9869 C 0 0 0 0 0 0 5.2305 10.3893 -0.7057 O 0 0 0 0 0 0 5.5565 10.0428 0.5556 C 0 0 0 0 0 0 5.5306 10.8411 1.4947 O 0 0 0 0 0 0 5.9467 8.6028 0.6846 C 0 0 0 0 0 0 5.9456 7.7539 -0.4407 C 0 0 0 0 0 0 6.2853 6.4546 -0.3811 N 0 0 0 0 0 0 6.6256 5.9981 0.8142 C 0 0 0 0 0 0 6.6750 6.6836 1.9460 N 0 0 0 0 0 0 6.3377 7.9753 1.8877 C 0 0 0 0 0 0 6.4115 8.5924 3.0702 N 0 0 0 0 0 0 7.0978 4.2925 0.9416 S 0 0 0 0 0 0 6.4874 3.6404 -0.6375 C 0 0 0 0 0 0 6.6040 2.1432 -0.7590 C 0 0 0 0 0 0 7.8838 1.6119 -1.2030 N 0 0 0 0 0 0 7.9685 0.3220 -1.2773 C 0 0 0 0 0 0 6.8844 -0.4779 -0.9537 N 0 0 0 0 0 0 6.9265 -1.4814 -0.9991 H 0 0 0 0 0 0 5.6694 0.0430 -0.5388 C 0 0 0 0 0 0 4.7483 -0.8287 -0.2792 N 0 0 0 0 0 0 3.4955 -0.3970 0.1711 C 0 0 0 0 0 0 2.3527 -0.6972 -0.5984 C 0 0 0 0 0 0 1.0723 -0.3064 -0.1608 C 0 0 0 0 0 0 0.9205 0.3822 1.0597 C 0 0 0 0 0 0 2.0565 0.6693 1.8430 C 0 0 0 0 0 0 3.3356 0.2764 1.4045 C 0 0 0 0 0 0 -0.4556 0.8023 1.5320 C 0 0 0 0 0 0 5.5667 1.4446 -0.4514 N 0 0 0 0 0 0 9.1283 -0.3082 -1.6788 N 0 0 0 0 0 0 5.3941 11.6083 -3.0872 H 0 0 0 0 0 0 3.7127 11.1799 -2.7685 H 0 0 0 0 0 0 4.2162 12.8680 -2.7253 H 0 0 0 0 0 0 3.9601 11.9840 -0.3928 H 0 0 0 0 0 0 5.6377 12.4114 -0.7106 H 0 0 0 0 0 0 5.6690 8.1027 -1.4247 H 0 0 0 0 0 0 6.1710 9.5709 3.1644 H 0 0 0 0 0 0 6.6866 8.0826 3.8949 H 0 0 0 0 0 0 7.0412 4.1069 -1.4523 H 0 0 0 0 0 0 5.4430 3.9313 -0.7599 H 0 0 0 0 0 0 2.4578 -1.2277 -1.5332 H 0 0 0 0 0 0 0.2094 -0.5403 -0.7667 H 0 0 0 0 0 0 1.9552 1.1904 2.7836 H 0 0 0 0 0 0 4.1985 0.5012 2.0143 H 0 0 0 0 0 0 -0.8986 0.0163 2.1438 H 0 0 0 0 0 0 -0.4000 1.7133 2.1285 H 0 0 0 0 0 0 -1.1158 0.9943 0.6859 H 0 0 0 0 0 0 9.9538 0.2264 -1.9132 H 0 0 0 0 0 0 9.2834 -1.3020 -1.7492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 29 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01887234 > -137.515 > 8.37866e-05 > 1 > ZINC01887234-514 $$$$ ZINC01890505 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9450 4.5591 0.2634 C 0 0 0 0 0 0 -0.9597 3.6718 0.0448 C 0 0 0 0 0 0 0.4696 4.1128 -0.3506 C 0 0 1 0 0 0 0.6562 5.0485 0.1803 H 0 0 0 0 0 0 1.5916 3.1184 0.0908 C 0 0 2 0 0 0 2.4141 3.1428 -0.6270 H 0 0 0 0 0 0 1.0916 1.7564 0.0827 N 0 0 0 0 0 0 -0.1722 1.3548 0.1585 C 0 0 0 0 0 0 -0.3219 0.0429 0.1886 N 0 0 0 0 0 0 0.9946 -0.3285 0.1256 C 0 0 0 0 0 0 1.8851 0.6614 0.0491 N 0 0 0 0 0 0 1.4252 -1.7534 0.0684 C 0 0 0 0 0 0 1.4588 -2.2800 -1.3724 C 0 0 0 0 0 0 1.9123 -3.7411 -1.4541 C 0 0 0 0 0 0 1.8979 -4.1508 -2.8042 O 0 0 0 0 0 0 -1.1792 2.3056 0.1968 N 0 0 0 0 0 0 2.1845 3.4811 1.4526 C 0 0 0 0 0 0 1.4057 3.3925 2.6288 C 0 0 0 0 0 0 1.9585 3.7352 3.8780 C 0 0 0 0 0 0 3.2950 4.1725 3.9598 C 0 0 0 0 0 0 4.0745 4.2671 2.7926 C 0 0 0 0 0 0 3.5219 3.9239 1.5436 C 0 0 0 0 0 0 3.8411 4.5074 5.1630 O 0 0 0 0 0 0 0.6628 4.5041 -1.8291 C 0 0 0 0 0 0 1.6503 5.1621 -2.1486 O 0 0 0 0 0 0 -0.2883 4.0955 -2.6889 N 0 0 0 0 0 0 -0.3893 4.2838 -4.0938 C 0 0 0 0 0 0 -1.6468 4.0376 -4.6864 C 0 0 0 0 0 0 -1.8247 4.1873 -6.0755 C 0 0 0 0 0 0 -0.7438 4.5778 -6.8869 C 0 0 0 0 0 0 0.5162 4.8146 -6.3082 C 0 0 0 0 0 0 0.6970 4.6657 -4.9192 C 0 0 0 0 0 0 -0.9633 4.7606 -8.5874 Cl 0 0 0 0 0 0 -1.7714 5.6221 0.1604 H 0 0 0 0 0 0 -2.9392 4.2516 0.5557 H 0 0 0 0 0 0 2.4111 -1.8438 0.5261 H 0 0 0 0 0 0 0.7429 -2.3515 0.6730 H 0 0 0 0 0 0 0.4668 -2.1780 -1.8150 H 0 0 0 0 0 0 2.1269 -1.6562 -1.9682 H 0 0 0 0 0 0 2.9199 -3.8552 -1.0510 H 0 0 0 0 0 0 1.2494 -4.3849 -0.8738 H 0 0 0 0 0 0 2.1982 -5.0463 -2.8626 H 0 0 0 0 0 0 -2.1033 1.9442 0.3843 H 0 0 0 0 0 0 0.3793 3.0605 2.5787 H 0 0 0 0 0 0 1.3475 3.6588 4.7649 H 0 0 0 0 0 0 5.0991 4.6039 2.8547 H 0 0 0 0 0 0 4.1333 4.0034 0.6561 H 0 0 0 0 0 0 3.2471 4.4079 5.8899 H 0 0 0 0 0 0 -1.0607 3.6173 -2.2497 H 0 0 0 0 0 0 -2.4896 3.7363 -4.0818 H 0 0 0 0 0 0 -2.7904 4.0021 -6.5222 H 0 0 0 0 0 0 1.3480 5.1086 -6.9311 H 0 0 0 0 0 0 1.6819 4.8438 -4.5147 H 0 0 0 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01890505 > 3_R_24_2_5_4 > 5_S_7_17_3_6 > 4.10092 > 8.61015e-05 > 1 > 3_R_24_2_5_4 > 5_S_7_17_3_6 > 3_R_24_2_5_4 > 5_S_7_17_3_6 > ZINC01890505-515 $$$$ ZINC01890510 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.3449 4.4811 0.9226 C 0 0 0 0 0 0 4.4683 5.4970 0.9955 C 0 0 0 0 0 0 3.7255 6.0325 -0.2514 C 0 0 2 0 0 0 4.4251 5.9387 -1.0845 H 0 0 0 0 0 0 3.3380 7.5438 -0.1633 C 0 0 1 0 0 0 2.4130 7.7260 -0.7138 H 0 0 0 0 0 0 3.0641 7.9170 1.2123 N 0 0 0 0 0 0 3.4743 7.3040 2.3172 C 0 0 0 0 0 0 3.1235 7.9129 3.4355 N 0 0 0 0 0 0 2.4414 8.9736 2.9020 C 0 0 0 0 0 0 2.3806 9.0280 1.5709 N 0 0 0 0 0 0 1.8622 10.0597 3.7409 C 0 0 0 0 0 0 2.8883 11.1643 4.0268 C 0 0 0 0 0 0 2.3087 12.3004 4.8756 C 0 0 0 0 0 0 3.3180 13.2575 5.1130 O 0 0 0 0 0 0 4.2112 6.1363 2.2050 N 0 0 0 0 0 0 4.4028 8.4466 -0.7868 C 0 0 0 0 0 0 5.6460 8.6538 -0.1468 C 0 0 0 0 0 0 6.6215 9.4823 -0.7346 C 0 0 0 0 0 0 6.3633 10.1051 -1.9712 C 0 0 0 0 0 0 5.1314 9.8966 -2.6178 C 0 0 0 0 0 0 4.1550 9.0703 -2.0288 C 0 0 0 0 0 0 7.2997 10.9090 -2.5500 O 0 0 0 0 0 0 2.5141 5.2003 -0.7173 C 0 0 0 0 0 0 2.0544 5.3904 -1.8412 O 0 0 0 0 0 0 2.0344 4.2951 0.1551 N 0 0 0 0 0 0 0.9398 3.3977 0.0289 C 0 0 0 0 0 0 0.8689 2.3357 0.9565 C 0 0 0 0 0 0 -0.1940 1.4129 0.9075 C 0 0 0 0 0 0 -1.2008 1.5479 -0.0658 C 0 0 0 0 0 0 -1.1456 2.6088 -0.9878 C 0 0 0 0 0 0 -0.0838 3.5332 -0.9412 C 0 0 0 0 0 0 -2.5020 0.4180 -0.1236 Cl 0 0 0 0 0 0 5.5571 3.9938 -0.0199 H 0 0 0 0 0 0 5.8760 4.1186 1.7915 H 0 0 0 0 0 0 0.9927 10.4760 3.2308 H 0 0 0 0 0 0 1.5016 9.6286 4.6752 H 0 0 0 0 0 0 3.7510 10.7298 4.5341 H 0 0 0 0 0 0 3.2579 11.5658 3.0818 H 0 0 0 0 0 0 1.4711 12.7758 4.3626 H 0 0 0 0 0 0 1.9393 11.9208 5.8296 H 0 0 0 0 0 0 2.9570 13.9747 5.6138 H 0 0 0 0 0 0 4.6125 5.7988 3.0680 H 0 0 0 0 0 0 5.8578 8.1798 0.8002 H 0 0 0 0 0 0 7.5629 9.6315 -0.2272 H 0 0 0 0 0 0 4.9341 10.3724 -3.5674 H 0 0 0 0 0 0 3.2143 8.9184 -2.5386 H 0 0 0 0 0 0 8.0790 11.0177 -2.0283 H 0 0 0 0 0 0 2.5684 4.2259 1.0086 H 0 0 0 0 0 0 1.6315 2.2140 1.7117 H 0 0 0 0 0 0 -0.2398 0.5995 1.6165 H 0 0 0 0 0 0 -1.9209 2.7162 -1.7320 H 0 0 0 0 0 0 -0.0832 4.3407 -1.6576 H 0 0 0 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01890510 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > 4.11124 > 7.91177e-05 > 1 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > 3_S_24_2_5_4 > 5_R_7_17_3_6 > ZINC01890510-516 $$$$ ZINC01893811 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.9781 0.6437 -3.0743 C 0 0 0 0 0 0 1.1523 1.6788 -2.5527 O 0 0 0 0 0 0 0.1012 1.3154 -1.7391 C 0 0 0 0 0 0 -0.7382 2.3090 -1.2265 C 0 0 0 0 0 0 -1.7956 1.8831 -0.4127 C 0 0 0 0 0 0 -1.9618 0.5859 -0.1254 N 0 0 0 0 0 0 -1.1141 -0.2769 -0.6628 C 0 0 0 0 0 0 -0.0867 0.0158 -1.4537 N 0 0 0 0 0 0 -1.3498 -1.5657 -0.3304 O 0 0 0 0 0 0 -0.5064 -2.5708 -0.8814 C 0 0 0 0 0 0 -2.6278 2.7931 0.1211 N 0 0 0 0 0 0 -4.2217 2.6241 0.7655 S 0 0 0 0 0 0 -4.4085 3.8286 1.5889 O 0 0 0 0 0 0 -5.0949 2.3589 -0.3879 O 0 0 0 0 0 0 -4.1547 1.1900 1.8401 C 0 0 0 0 0 0 -4.7253 -0.0293 1.4274 C 0 0 0 0 0 0 -4.6481 -1.1556 2.2703 C 0 0 0 0 0 0 -4.0199 -1.0562 3.5345 C 0 0 0 0 0 0 -3.4388 0.1677 3.9322 C 0 0 0 0 0 0 -3.5137 1.2945 3.0890 C 0 0 0 0 0 0 -3.8675 -2.1816 4.3871 N 0 0 0 0 0 0 -4.8187 -3.0430 4.8370 C 0 0 0 0 0 0 -6.4673 -2.9062 4.5815 S 0 0 0 0 0 0 -4.1934 -4.0324 5.5295 N 0 0 0 0 0 0 -4.7643 -5.1014 6.2715 C 0 0 0 0 0 0 -5.7394 -4.8861 7.2727 C 0 0 0 0 0 0 -6.2360 -5.9691 8.0236 C 0 0 0 0 0 0 -5.7494 -7.2699 7.7925 C 0 0 0 0 0 0 -4.7612 -7.4860 6.8130 C 0 0 0 0 0 0 -4.2642 -6.4037 6.0607 C 0 0 0 0 0 0 2.7553 1.0802 -3.7010 H 0 0 0 0 0 0 2.4686 0.0862 -2.2751 H 0 0 0 0 0 0 1.4038 -0.0497 -3.6906 H 0 0 0 0 0 0 -0.5654 3.3456 -1.4713 H 0 0 0 0 0 0 -0.8332 -3.5492 -0.5307 H 0 0 0 0 0 0 -0.5536 -2.5753 -1.9714 H 0 0 0 0 0 0 0.5304 -2.4346 -0.5705 H 0 0 0 0 0 0 -2.4209 3.7488 -0.1031 H 0 0 0 0 0 0 -5.2016 -0.0973 0.4604 H 0 0 0 0 0 0 -5.0733 -2.0924 1.9395 H 0 0 0 0 0 0 -2.9425 0.2548 4.8876 H 0 0 0 0 0 0 -3.0818 2.2387 3.3863 H 0 0 0 0 0 0 -2.9496 -2.2787 4.7874 H 0 0 0 0 0 0 -3.1952 -4.0927 5.4212 H 0 0 0 0 0 0 -6.1164 -3.8920 7.4665 H 0 0 0 0 0 0 -6.9915 -5.7990 8.7769 H 0 0 0 0 0 0 -6.1334 -8.1004 8.3676 H 0 0 0 0 0 0 -4.3854 -8.4836 6.6376 H 0 0 0 0 0 0 -3.5069 -6.5853 5.3122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01893811 > -117.331 > 7.28096e-05 > 1 > ZINC01893811-517 $$$$ ZINC01894188 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.8436 5.2688 8.6266 C 0 0 0 0 0 0 6.5179 5.9922 8.5253 C 0 0 0 0 0 0 6.5915 7.1486 7.7464 N 0 0 0 0 0 0 7.4603 7.4242 7.3230 H 0 0 0 0 0 0 5.5340 7.9430 7.5259 C 0 0 0 0 0 0 5.6145 8.9629 6.8440 O 0 0 0 0 0 0 4.2524 7.4993 8.1724 C 0 0 0 0 0 0 3.0583 8.2334 8.0195 C 0 0 0 0 0 0 1.8673 7.7903 8.6362 C 0 0 0 0 0 0 1.8886 6.6137 9.4134 C 0 0 0 0 0 0 3.0803 5.8783 9.5668 C 0 0 0 0 0 0 4.2696 6.3121 8.9479 C 0 0 0 0 0 0 5.4454 5.5581 9.1128 N 0 0 0 0 0 0 0.5624 8.5629 8.4871 C 0 0 0 0 0 0 0.4419 9.3871 7.2792 N 0 0 0 0 0 0 0.6463 10.8151 7.5405 C 0 0 0 0 0 0 -0.6296 11.5193 7.7598 C 0 0 0 0 0 0 -1.6995 12.0815 7.9321 C 0 0 0 0 0 0 0.2309 8.8676 6.0344 C 0 0 0 0 0 0 -0.0222 9.7063 4.9206 C 0 0 0 0 0 0 -0.2361 9.1706 3.6355 C 0 0 0 0 0 0 -0.1946 7.7785 3.4211 C 0 0 0 0 0 0 0.0367 6.9295 4.5256 C 0 0 0 0 0 0 0.2476 7.4685 5.8096 C 0 0 0 0 0 0 -0.4337 7.2240 2.0457 C 0 0 0 0 0 0 -1.1192 7.8239 1.2200 O 0 0 0 0 0 0 0.1934 6.0837 1.7655 N 0 0 0 0 0 0 0.1218 5.3789 0.5013 C 0 0 0 0 0 0 0.8988 4.0738 0.5587 C 0 0 0 0 0 0 0.9659 3.2367 -0.5688 C 0 0 0 0 0 0 1.6938 2.0381 -0.4775 C 0 0 0 0 0 0 2.3252 1.7248 0.7376 C 0 0 0 0 0 0 2.2029 2.6225 1.8112 C 0 0 0 0 0 0 1.5065 3.7735 1.7313 N 0 0 0 0 0 0 8.1494 5.1991 9.6708 H 0 0 0 0 0 0 7.7447 4.2564 8.2340 H 0 0 0 0 0 0 8.6336 5.7754 8.0716 H 0 0 0 0 0 0 3.0590 9.1333 7.4207 H 0 0 0 0 0 0 0.9858 6.2671 9.8944 H 0 0 0 0 0 0 3.0798 4.9768 10.1623 H 0 0 0 0 0 0 0.4348 9.1756 9.3808 H 0 0 0 0 0 0 -0.2709 7.8591 8.5082 H 0 0 0 0 0 0 1.2676 10.9631 8.4251 H 0 0 0 0 0 0 1.1831 11.2946 6.7216 H 0 0 0 0 0 0 -2.6402 12.5627 8.0764 H 0 0 0 0 0 0 -0.0707 10.7783 5.0261 H 0 0 0 0 0 0 -0.4332 9.8356 2.8065 H 0 0 0 0 0 0 0.0514 5.8564 4.4037 H 0 0 0 0 0 0 0.4319 6.7752 6.6150 H 0 0 0 0 0 0 0.7796 5.6297 2.4537 H 0 0 0 0 0 0 0.5273 6.0083 -0.2921 H 0 0 0 0 0 0 -0.9200 5.1685 0.2546 H 0 0 0 0 0 0 0.4686 3.5070 -1.4892 H 0 0 0 0 0 0 1.7664 1.3711 -1.3242 H 0 0 0 0 0 0 2.8938 0.8135 0.8482 H 0 0 0 0 0 0 2.6759 2.4116 2.7590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 3 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 M END > ZINC01894188 > -81.796 > 0.00010147 > 1 > ZINC01894188-518 $$$$ ZINC01894248 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 0.9915 3.5296 -0.5510 C 0 0 0 0 0 0 1.0913 2.0124 -0.2956 C 0 0 0 0 0 0 1.4796 1.7675 1.1822 C 0 0 0 0 0 0 -0.2988 1.3733 -0.5947 C 0 0 0 0 0 0 -0.4704 -0.0099 -0.1389 N 0 0 0 0 0 0 0.1811 -1.0976 -0.5668 C 0 0 0 0 0 0 1.1496 -1.0198 -1.3234 O 0 0 0 0 0 0 -0.2597 -2.4016 0.0254 C 0 0 0 0 0 0 0.6858 -3.4287 0.2416 C 0 0 0 0 0 0 0.2859 -4.6636 0.7889 C 0 0 0 0 0 0 -1.0653 -4.8847 1.1146 C 0 0 0 0 0 0 -2.0181 -3.8745 0.8856 C 0 0 0 0 0 0 -1.6196 -2.6387 0.3387 C 0 0 0 0 0 0 3.5297 1.6057 -0.9443 C 0 0 0 0 0 0 4.2951 1.2957 -2.2357 C 0 0 2 0 0 0 4.2411 0.2284 -2.4639 H 0 0 0 0 0 0 5.7605 1.7458 -2.2142 C 0 0 0 0 0 0 6.3039 1.3244 -3.4507 O 0 0 0 0 0 0 7.6787 1.6500 -3.6014 C 0 0 0 0 0 0 8.2242 1.1918 -4.9394 C 0 0 0 0 0 0 7.6796 0.0617 -5.5850 C 0 0 0 0 0 0 8.1986 -0.3699 -6.8200 C 0 0 0 0 0 0 9.2731 0.3245 -7.4143 C 0 0 0 0 0 0 9.8256 1.4495 -6.7669 C 0 0 0 0 0 0 9.3034 1.8787 -5.5323 C 0 0 0 0 0 0 10.8673 2.1347 -7.3211 O 0 0 0 0 0 0 7.6500 -1.4623 -7.4268 O 0 0 0 0 0 0 3.6444 2.0255 -3.2585 O 0 0 0 0 0 0 0.2351 3.9893 0.0877 H 0 0 0 0 0 0 1.9279 4.0500 -0.3471 H 0 0 0 0 0 0 0.7138 3.7503 -1.5832 H 0 0 0 0 0 0 1.6603 0.7131 1.3959 H 0 0 0 0 0 0 2.3762 2.3168 1.4720 H 0 0 0 0 0 0 0.6848 2.0976 1.8534 H 0 0 0 0 0 0 -0.5314 1.4272 -1.6607 H 0 0 0 0 0 0 -1.0787 1.9538 -0.0983 H 0 0 0 0 0 0 -1.2086 -0.1876 0.5294 H 0 0 0 0 0 0 1.7250 -3.2763 -0.0137 H 0 0 0 0 0 0 1.0139 -5.4456 0.9539 H 0 0 0 0 0 0 -1.3727 -5.8344 1.5301 H 0 0 0 0 0 0 -3.0575 -4.0546 1.1228 H 0 0 0 0 0 0 -2.3748 -1.8892 0.1517 H 0 0 0 0 0 0 3.7311 2.6334 -0.6396 H 0 0 0 0 0 0 3.8505 0.9512 -0.1324 H 0 0 0 0 0 0 5.8471 2.8275 -2.0940 H 0 0 0 0 0 0 6.2944 1.2706 -1.3892 H 0 0 0 0 0 0 7.8139 2.7293 -3.5106 H 0 0 0 0 0 0 8.2657 1.1787 -2.8114 H 0 0 0 0 0 0 6.8607 -0.4798 -5.1346 H 0 0 0 0 0 0 9.6731 -0.0049 -8.3616 H 0 0 0 0 0 0 9.7370 2.7394 -5.0435 H 0 0 0 0 0 0 11.1801 1.7864 -8.1424 H 0 0 0 0 0 0 8.0649 -1.7094 -8.2396 H 0 0 0 0 0 0 4.2274 1.9922 -4.0160 H 0 0 0 0 0 0 2.0913 1.4323 -1.2269 N 0 3 0 0 0 0 1.9911 1.8192 -2.1613 H 0 0 0 0 0 0 1.8934 0.4315 -1.3190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC01894248 > 15_R_28_17_14_16 > -8.76917 > 0.000108521 > 1 > 15_R_28_17_14_16 > 15_R_28_17_14_16 > ZINC01894248-519 $$$$ ZINC01895774 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3307 0.2900 0.0225 C 0 0 0 0 0 0 -0.2636 1.1845 1.0678 C 0 0 0 0 0 0 -1.5223 1.7523 1.0980 C 0 0 0 0 0 0 -1.7476 2.7228 2.5364 S 0 0 0 0 0 0 -0.1135 2.3241 3.0305 C 0 0 0 0 0 0 0.5181 1.5148 2.1794 N 0 0 0 0 0 0 0.4350 2.8017 4.2431 N 0 0 0 0 0 0 1.6993 2.7363 4.6882 C 0 0 0 0 0 0 2.6685 2.3530 4.0365 O 0 0 0 0 0 0 1.8913 3.3068 6.0650 C 0 0 0 0 0 0 0.9244 3.1106 7.0803 C 0 0 0 0 0 0 1.1264 3.6450 8.3684 C 0 0 0 0 0 0 2.2984 4.3705 8.6553 C 0 0 0 0 0 0 3.2734 4.5542 7.6567 C 0 0 0 0 0 0 3.0723 4.0193 6.3690 C 0 0 0 0 0 0 -2.6315 1.6595 0.1481 C 0 0 0 0 0 0 -3.8673 2.2601 0.2277 C 0 0 0 0 0 0 -4.8948 1.8827 -1.1276 S 0 0 0 0 0 0 -3.5967 0.8929 -1.7740 C 0 0 0 0 0 0 -2.5056 0.8872 -1.0144 N 0 0 0 0 0 0 -3.6751 0.2063 -2.9734 N 0 0 0 0 0 0 -4.5983 0.1435 -3.9466 C 0 0 0 0 0 0 -5.9477 -0.1367 -3.6518 C 0 0 0 0 0 0 -6.8992 -0.2115 -4.6864 C 0 0 0 0 0 0 -6.5152 -0.0202 -6.0307 C 0 0 0 0 0 0 -5.1586 0.2626 -6.3216 C 0 0 0 0 0 0 -4.2080 0.3362 -5.2857 C 0 0 0 0 0 0 -7.5387 -0.0963 -7.0157 N 0 0 0 0 0 0 -7.4336 -0.2360 -8.3486 C 0 0 0 0 0 0 -6.3779 -0.3432 -8.9655 O 0 0 0 0 0 0 -8.7486 -0.2779 -9.1149 C 0 0 0 0 0 0 -0.2516 -0.6245 -0.0891 H 0 0 0 0 0 0 1.3516 0.0002 0.2730 H 0 0 0 0 0 0 0.3602 0.7859 -0.9475 H 0 0 0 0 0 0 -0.2059 3.2668 4.8618 H 0 0 0 0 0 0 0.0302 2.5354 6.8883 H 0 0 0 0 0 0 0.3869 3.4910 9.1412 H 0 0 0 0 0 0 2.4555 4.7769 9.6441 H 0 0 0 0 0 0 4.1792 5.1003 7.8779 H 0 0 0 0 0 0 3.8284 4.1553 5.6075 H 0 0 0 0 0 0 -4.2377 2.9085 1.0050 H 0 0 0 0 0 0 -2.7621 -0.1172 -3.2537 H 0 0 0 0 0 0 -6.2602 -0.3041 -2.6317 H 0 0 0 0 0 0 -7.9262 -0.4277 -4.4329 H 0 0 0 0 0 0 -4.8198 0.4342 -7.3318 H 0 0 0 0 0 0 -3.1793 0.5530 -5.5337 H 0 0 0 0 0 0 -8.4809 -0.0832 -6.6616 H 0 0 0 0 0 0 -9.3212 0.6340 -8.9461 H 0 0 0 0 0 0 -8.5600 -0.3659 -10.1854 H 0 0 0 0 0 0 -9.3460 -1.1351 -8.8049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01895774 > -29.3508 > 0.000106875 > 1 > ZINC01895774-520 $$$$ ZINC01895887 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -4.0153 -7.6274 3.4511 C 0 0 0 0 0 0 -5.1291 -8.3346 2.9435 C 0 0 0 0 0 0 -5.2483 -8.5923 1.5612 C 0 0 0 0 0 0 -6.3035 -9.2830 0.9219 C 0 0 0 0 0 0 -6.3049 -9.4748 -0.4809 C 0 0 0 0 0 0 -5.2472 -8.9770 -1.2754 C 0 0 0 0 0 0 -4.1930 -8.2893 -0.6486 C 0 0 0 0 0 0 -4.2120 -8.1127 0.7387 C 0 0 0 0 0 0 -3.0864 -7.4078 1.2006 C 0 0 0 0 0 0 -2.9974 -7.1646 2.5877 C 0 0 0 0 0 0 -2.2333 -7.0575 0.2179 N 0 0 0 0 0 0 -2.7463 -7.5503 -1.3515 S 0 0 0 0 0 0 -3.0706 -6.3271 -2.1002 O 0 0 0 0 0 0 -1.7884 -8.5630 -1.8179 O 0 0 0 0 0 0 -1.0034 -6.2987 0.3694 C 0 0 0 0 0 0 -1.2691 -4.7871 0.4349 C 0 0 0 0 0 0 0.0261 -3.9652 0.4791 C 0 0 0 0 0 0 -0.2344 -2.4557 0.5020 C 0 0 0 0 0 0 1.0202 -1.7896 0.4576 O 0 0 0 0 0 0 1.0257 -0.4167 0.3663 C 0 0 0 0 0 0 -0.1291 0.3975 0.4723 C 0 0 0 0 0 0 -0.0188 1.7965 0.3663 C 0 0 0 0 0 0 1.2408 2.3756 0.1485 C 0 0 0 0 0 0 2.4222 1.5898 0.0307 C 0 0 0 0 0 0 2.2799 0.1890 0.1560 C 0 0 0 0 0 0 3.5331 2.4749 -0.2093 C 0 0 0 0 0 0 3.0222 3.7494 -0.2054 C 0 0 0 0 0 0 1.6544 3.6823 0.0022 N 0 0 0 0 0 0 1.0519 4.4934 0.0546 H 0 0 0 0 0 0 4.9606 2.0811 -0.4231 C 0 0 0 0 0 0 5.1544 1.4083 -1.7922 C 0 0 0 0 0 0 -3.9414 -7.4400 4.5127 H 0 0 0 0 0 0 -5.8956 -8.6804 3.6226 H 0 0 0 0 0 0 -7.1226 -9.6718 1.5104 H 0 0 0 0 0 0 -7.1218 -10.0063 -0.9483 H 0 0 0 0 0 0 -5.2359 -9.1155 -2.3465 H 0 0 0 0 0 0 -2.1546 -6.6272 2.9961 H 0 0 0 0 0 0 -0.3611 -6.5248 -0.4839 H 0 0 0 0 0 0 -0.4654 -6.6404 1.2539 H 0 0 0 0 0 0 -1.8826 -4.5571 1.3067 H 0 0 0 0 0 0 -1.8521 -4.4881 -0.4379 H 0 0 0 0 0 0 0.6347 -4.2064 -0.3932 H 0 0 0 0 0 0 0.6134 -4.2449 1.3543 H 0 0 0 0 0 0 -0.7777 -2.1857 1.4090 H 0 0 0 0 0 0 -0.8421 -2.1725 -0.3594 H 0 0 0 0 0 0 -1.1081 -0.0271 0.6409 H 0 0 0 0 0 0 -0.9009 2.4134 0.4529 H 0 0 0 0 0 0 3.1449 -0.4492 0.0948 H 0 0 0 0 0 0 3.5127 4.7067 -0.3325 H 0 0 0 0 0 0 5.6015 2.9602 -0.3380 H 0 0 0 0 0 0 5.2663 1.4051 0.3774 H 0 0 0 0 0 0 4.5088 0.5320 -1.8771 H 0 0 0 0 0 0 4.8579 2.0931 -2.5892 H 0 0 0 0 0 0 6.8258 0.3285 -1.2943 H 0 0 0 0 0 0 6.6373 0.5516 -2.9136 H 0 0 0 0 0 0 6.5524 0.9906 -2.0070 N 0 3 0 0 0 0 7.1627 1.7947 -1.9703 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 56 1 0 0 0 54 56 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC01895887 > 36.5404 > 8.18998e-05 > 1 > ZINC01895887-521 $$$$ ZINC01896065 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.9612 7.2205 0.5965 C 0 0 0 0 0 0 -4.9801 6.2210 0.4687 C 0 0 0 0 0 0 -5.0997 5.2356 -0.5326 C 0 0 0 0 0 0 -6.2144 5.2587 -1.3996 C 0 0 0 0 0 0 -7.2188 6.2450 -1.2650 C 0 0 0 0 0 0 -7.0735 7.2303 -0.2653 C 0 0 0 0 0 0 -8.4085 6.2496 -2.1347 C 0 0 0 0 0 0 -8.5869 7.3169 -3.0445 C 0 0 0 0 0 0 -9.7209 7.3804 -3.8841 C 0 0 0 0 0 0 -10.6847 6.3532 -3.8239 C 0 0 0 0 0 0 -10.5191 5.2877 -2.9200 C 0 0 0 0 0 0 -9.3958 5.2310 -2.0625 C 0 0 0 0 0 0 -9.2642 4.0918 -1.0510 C 0 0 0 0 0 0 -10.4331 3.3065 -0.9139 O 0 0 0 0 0 0 -9.9037 8.5034 -4.8006 C 0 0 0 0 0 0 -11.0897 9.1036 -4.9015 N 0 0 0 0 0 0 -4.0527 4.1385 -0.6439 C 0 0 0 0 0 0 -2.6580 4.6652 -1.0253 C 0 0 0 0 0 0 -1.5981 3.5527 -1.0303 C 0 0 0 0 0 0 -0.2703 4.0705 -1.3358 N 0 0 0 0 0 0 0.8968 3.3990 -1.3041 C 0 0 0 0 0 0 0.9563 2.0187 -1.0052 C 0 0 0 0 0 0 2.2057 1.3625 -0.9789 C 0 0 0 0 0 0 3.3274 3.3789 -1.5325 C 0 0 0 0 0 0 2.1031 4.0813 -1.5716 C 0 0 0 0 0 0 -5.8677 7.9727 1.3676 H 0 0 0 0 0 0 -4.1410 6.2122 1.1503 H 0 0 0 0 0 0 -6.3122 4.5024 -2.1654 H 0 0 0 0 0 0 -7.8293 7.9928 -0.1405 H 0 0 0 0 0 0 -7.8455 8.1038 -3.0728 H 0 0 0 0 0 0 -11.5551 6.3669 -4.4664 H 0 0 0 0 0 0 -11.2727 4.5121 -2.8779 H 0 0 0 0 0 0 -8.4421 3.4401 -1.3481 H 0 0 0 0 0 0 -9.0139 4.5041 -0.0721 H 0 0 0 0 0 0 -10.2985 2.6629 -0.2317 H 0 0 0 0 0 0 -8.9639 9.7227 -6.1802 H 0 0 0 0 0 0 -11.8344 8.8008 -4.2858 H 0 0 0 0 0 0 -11.2809 9.8670 -5.5331 H 0 0 0 0 0 0 -4.3774 3.3918 -1.3698 H 0 0 0 0 0 0 -4.0045 3.6256 0.3180 H 0 0 0 0 0 0 -2.3600 5.4390 -0.3165 H 0 0 0 0 0 0 -2.7100 5.1428 -2.0049 H 0 0 0 0 0 0 -1.8663 2.7893 -1.7630 H 0 0 0 0 0 0 -1.5778 3.0677 -0.0526 H 0 0 0 0 0 0 -0.2408 5.0576 -1.5575 H 0 0 0 0 0 0 0.0579 1.4552 -0.7952 H 0 0 0 0 0 0 2.3259 0.3092 -0.7565 H 0 0 0 0 0 0 4.2895 3.8381 -1.7247 H 0 0 0 0 0 0 2.1052 5.1379 -1.8039 H 0 0 0 0 0 0 -8.8886 8.9420 -5.5452 N 0 3 0 0 0 0 -8.0154 8.4326 -5.5161 H 0 0 0 0 0 0 3.3367 2.0577 -1.2404 N 0 3 0 0 0 0 4.2354 1.5645 -1.2154 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 50 2 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 52 2 0 0 0 25 49 1 0 0 0 36 50 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC01896065 > 53.6085 > 6.63775e-05 > 1 > ZINC01896065-522 $$$$ ZINC01896070 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.0467 -3.6872 3.0587 C 0 0 0 0 0 0 4.9865 -2.1930 2.7306 C 0 0 0 0 0 0 4.4358 -2.0260 1.4352 O 0 0 0 0 0 0 4.3592 -0.7920 0.9100 C 0 0 0 0 0 0 4.7213 0.2380 1.4795 O 0 0 0 0 0 0 3.7566 -0.7818 -0.5096 C 0 0 2 0 0 0 2.9158 -1.4755 -0.4863 H 0 0 0 0 0 0 4.7442 -1.3022 -1.5885 C 0 0 0 0 0 0 5.0645 -2.7867 -1.5053 C 0 0 0 0 0 0 4.8588 -3.6681 -2.5012 C 0 0 0 0 0 0 5.1678 -5.1091 -2.4640 C 0 0 0 0 0 0 5.4892 -5.7828 -1.2538 C 0 0 0 0 0 0 5.8283 -7.1543 -1.2479 C 0 0 0 0 0 0 5.8507 -7.8353 -2.4762 C 0 0 0 0 0 0 5.5421 -7.1892 -3.6609 C 0 0 0 0 0 0 5.1948 -5.8267 -3.6846 C 0 0 0 0 0 0 5.6474 -8.1366 -4.8216 C 0 0 0 0 0 0 6.1897 -9.2765 -2.7293 C 0 0 0 0 0 0 3.1625 0.5859 -0.8634 C 0 0 0 0 0 0 3.9328 1.5735 -1.5179 C 0 0 0 0 0 0 3.3735 2.8290 -1.8119 C 0 0 0 0 0 0 2.0477 3.1146 -1.4402 C 0 0 0 0 0 0 1.2608 2.1510 -0.7717 C 0 0 0 0 0 0 1.8290 0.8842 -0.5023 C 0 0 0 0 0 0 -0.1139 2.4733 -0.3480 C 0 0 0 0 0 0 -1.1763 1.5708 -0.5751 C 0 0 0 0 0 0 -2.4880 1.8847 -0.1674 C 0 0 0 0 0 0 -2.7550 3.1085 0.4773 C 0 0 0 0 0 0 -1.7044 4.0216 0.7160 C 0 0 0 0 0 0 -0.3934 3.6981 0.3003 C 0 0 0 0 0 0 -1.9662 5.2912 1.3912 C 0 0 0 0 0 0 -3.0173 6.0353 1.0468 N 0 0 0 0 0 0 4.0524 -4.1338 3.0402 H 0 0 0 0 0 0 5.6722 -4.2213 2.3435 H 0 0 0 0 0 0 5.4654 -3.8468 4.0526 H 0 0 0 0 0 0 5.9875 -1.7602 2.7696 H 0 0 0 0 0 0 4.3732 -1.6678 3.4643 H 0 0 0 0 0 0 4.3311 -1.0986 -2.5771 H 0 0 0 0 0 0 5.6859 -0.7547 -1.5309 H 0 0 0 0 0 0 5.5062 -3.1154 -0.5773 H 0 0 0 0 0 0 4.4232 -3.3021 -3.4205 H 0 0 0 0 0 0 5.4754 -5.2564 -0.3106 H 0 0 0 0 0 0 6.0704 -7.6532 -0.3193 H 0 0 0 0 0 0 4.9679 -5.3297 -4.6181 H 0 0 0 0 0 0 4.7549 -8.1113 -5.4489 H 0 0 0 0 0 0 6.5189 -7.8822 -5.4275 H 0 0 0 0 0 0 7.2580 -9.4372 -2.5740 H 0 0 0 0 0 0 5.6277 -9.9467 -2.0768 H 0 0 0 0 0 0 4.9616 1.3874 -1.7894 H 0 0 0 0 0 0 3.9691 3.5779 -2.3148 H 0 0 0 0 0 0 1.6401 4.0872 -1.6743 H 0 0 0 0 0 0 1.2472 0.1387 0.0201 H 0 0 0 0 0 0 -0.9854 0.6311 -1.0746 H 0 0 0 0 0 0 -3.2885 1.1801 -0.3497 H 0 0 0 0 0 0 -3.7646 3.3283 0.7982 H 0 0 0 0 0 0 0.4171 4.3932 0.4736 H 0 0 0 0 0 0 -1.2800 6.5971 2.8430 H 0 0 0 0 0 0 -3.5844 5.7359 0.2640 H 0 0 0 0 0 0 -3.2538 6.9075 1.4960 H 0 0 0 0 0 0 5.8228 -9.4600 -4.1609 N 0 3 0 0 0 0 6.5081 -10.0227 -4.6445 H 0 0 0 0 0 0 4.9285 -9.9282 -4.1834 H 0 0 0 0 0 0 -1.1561 5.7202 2.3592 N 0 3 0 0 0 0 -0.3991 5.1176 2.6568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 60 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 60 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 63 2 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 57 63 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 63 64 1 0 0 0 M CHG 2 60 1 63 1 M END > ZINC01896070 > 6_R_4_19_8_7 > 53.1905 > 6.72796e-05 > 1 > 6_R_4_19_8_7 > 6_R_4_19_8_7 > ZINC01896070-523 $$$$ ZINC01896517 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6100 1.6709 -0.0485 C 0 0 0 0 0 0 -0.6725 3.0782 -0.0380 C 0 0 0 0 0 0 0.4465 3.8347 -0.4421 C 0 0 0 0 0 0 1.6290 3.1827 -0.8466 C 0 0 0 0 0 0 1.6914 1.7760 -0.8535 C 0 0 0 0 0 0 0.5709 1.0189 -0.4558 C 0 0 0 0 0 0 2.8415 1.1584 -1.2467 O 0 0 0 0 0 0 0.3910 5.2411 -0.4290 N 0 0 0 0 0 0 1.1874 6.0496 0.3678 C 0 0 0 0 0 0 0.8923 7.3740 0.1584 C 0 0 0 0 0 0 -0.1625 7.3976 -0.8336 C 0 0 0 0 0 0 -0.4449 6.0485 -1.1888 C 0 0 0 0 0 0 -1.4299 5.8288 -2.1609 C 0 0 0 0 0 0 -2.0742 6.8614 -2.7031 N 0 0 0 0 0 0 -1.7384 8.0792 -2.2834 C 0 0 0 0 0 0 -0.8164 8.4278 -1.3835 N 0 0 0 0 0 0 -1.7788 4.6181 -2.6026 N 0 0 0 0 0 0 1.4794 8.5615 0.7932 C 0 0 0 0 0 0 1.6240 9.7793 0.0946 C 0 0 0 0 0 0 2.1859 10.9078 0.7199 C 0 0 0 0 0 0 2.6240 10.8379 2.0654 C 0 0 0 0 0 0 2.4928 9.6171 2.7560 C 0 0 0 0 0 0 1.9283 8.4902 2.1288 C 0 0 0 0 0 0 3.1809 11.8920 2.7568 O 0 0 0 0 0 0 3.2142 13.1620 2.1225 C 0 0 0 0 0 0 3.8137 14.1327 3.1464 C 0 0 0 0 0 0 5.7840 14.4671 4.6494 C 0 0 0 0 0 0 7.2446 14.0173 4.7824 C 0 0 0 0 0 0 7.7477 13.8490 3.4671 O 0 0 0 0 0 0 -1.4691 1.0911 0.2571 H 0 0 0 0 0 0 -1.5804 3.5759 0.2739 H 0 0 0 0 0 0 2.4887 3.7573 -1.1593 H 0 0 0 0 0 0 0.6047 -0.0612 -0.4574 H 0 0 0 0 0 0 2.7913 0.2142 -1.2577 H 0 0 0 0 0 0 1.9142 5.6064 1.0341 H 0 0 0 0 0 0 -2.2795 8.8953 -2.7393 H 0 0 0 0 0 0 -2.3976 4.5516 -3.3963 H 0 0 0 0 0 0 -1.2269 3.8050 -2.3751 H 0 0 0 0 0 0 1.3009 9.8613 -0.9336 H 0 0 0 0 0 0 2.2603 11.8084 0.1308 H 0 0 0 0 0 0 2.8168 9.5381 3.7831 H 0 0 0 0 0 0 1.8281 7.5718 2.6888 H 0 0 0 0 0 0 3.8314 13.1285 1.2227 H 0 0 0 0 0 0 2.2102 13.4848 1.8398 H 0 0 0 0 0 0 3.9193 15.1246 2.7040 H 0 0 0 0 0 0 3.1353 14.2287 3.9960 H 0 0 0 0 0 0 5.7589 15.5138 4.3398 H 0 0 0 0 0 0 5.2583 14.3987 5.6034 H 0 0 0 0 0 0 7.8319 14.7599 5.3270 H 0 0 0 0 0 0 7.3243 13.0746 5.3277 H 0 0 0 0 0 0 8.6946 13.7463 3.5058 H 0 0 0 0 0 0 5.1272 13.6410 3.6187 N 0 3 0 0 0 0 5.8117 13.6171 2.8669 H 0 0 0 0 0 0 5.0256 12.6919 3.9524 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC01896517 > -52.6233 > 6.79235e-05 > 1 > ZINC01896517-524 $$$$ ZINC01900413 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.1097 1.4549 -0.3652 C 0 0 0 0 0 0 1.1059 2.1576 -0.2594 C 0 0 0 0 0 0 2.3167 1.4533 -0.1120 C 0 0 0 0 0 0 2.3122 0.0436 -0.0650 C 0 0 0 0 0 0 1.0940 -0.6586 -0.1760 C 0 0 0 0 0 0 -0.1158 0.0474 -0.3235 C 0 0 0 0 0 0 3.6115 -0.7131 0.0629 C 0 0 0 0 0 0 4.1425 -1.0116 -1.2574 N 0 0 0 0 0 0 5.2755 -1.6548 -1.5789 C 0 0 0 0 0 0 5.6927 -1.8632 -2.9178 C 0 0 0 0 0 0 6.9009 -2.5787 -3.1495 C 0 0 0 0 0 0 7.6682 -3.0393 -2.0395 C 0 0 0 0 0 0 7.1995 -2.7888 -0.7211 C 0 0 0 0 0 0 7.8466 -3.1872 0.3960 N 0 0 0 0 0 0 7.6884 -2.7057 1.7565 C 0 0 0 0 0 0 8.7982 -3.3284 2.6160 C 0 0 0 0 0 0 9.9922 -3.3031 1.8468 O 0 0 0 0 0 0 8.9257 -3.7501 -2.2541 C 0 0 0 0 0 0 9.9168 -4.3107 -2.4269 N 0 0 0 0 0 0 7.3674 -2.7953 -4.5930 C 0 0 0 0 0 0 6.2423 -2.6369 -5.6294 C 0 0 0 0 0 0 4.8323 -1.3480 -4.0841 C 0 0 0 0 0 0 4.5704 -1.0260 -6.5228 C 0 0 0 0 0 0 5.3490 -0.5927 -7.7480 C 0 0 0 0 0 0 5.9156 0.7004 -7.8035 C 0 0 0 0 0 0 6.6600 1.0960 -8.9312 C 0 0 0 0 0 0 6.8376 0.2062 -10.0069 C 0 0 0 0 0 0 6.2642 -1.0781 -9.9610 C 0 0 0 0 0 0 5.5184 -1.4778 -8.8358 C 0 0 0 0 0 0 -1.0401 1.9966 -0.4680 H 0 0 0 0 0 0 1.1040 3.2388 -0.2818 H 0 0 0 0 0 0 3.2424 2.0041 -0.0253 H 0 0 0 0 0 0 1.0757 -1.7385 -0.1385 H 0 0 0 0 0 0 -1.0531 -0.4873 -0.3949 H 0 0 0 0 0 0 4.3237 -0.1146 0.6341 H 0 0 0 0 0 0 3.4378 -1.6350 0.6211 H 0 0 0 0 0 0 3.5013 -0.6671 -1.9608 H 0 0 0 0 0 0 8.8006 -3.5559 0.3300 H 0 0 0 0 0 0 7.7816 -1.6183 1.7617 H 0 0 0 0 0 0 6.7042 -2.9575 2.1544 H 0 0 0 0 0 0 8.9259 -2.7763 3.5497 H 0 0 0 0 0 0 8.5617 -4.3616 2.8799 H 0 0 0 0 0 0 10.7277 -3.5214 2.4137 H 0 0 0 0 0 0 8.1742 -2.0906 -4.8055 H 0 0 0 0 0 0 7.7954 -3.7929 -4.7134 H 0 0 0 0 0 0 5.5491 -3.4787 -5.5673 H 0 0 0 0 0 0 6.6826 -2.6733 -6.6272 H 0 0 0 0 0 0 3.9267 -1.9578 -4.1204 H 0 0 0 0 0 0 4.5152 -0.3250 -3.8708 H 0 0 0 0 0 0 3.9139 -1.8662 -6.7599 H 0 0 0 0 0 0 3.9198 -0.1974 -6.2345 H 0 0 0 0 0 0 5.7782 1.4128 -7.0021 H 0 0 0 0 0 0 7.0877 2.0886 -8.9850 H 0 0 0 0 0 0 7.4013 0.5153 -10.8775 H 0 0 0 0 0 0 6.3902 -1.7495 -10.8003 H 0 0 0 0 0 0 5.0760 -2.4647 -8.8329 H 0 0 0 0 0 0 6.0340 -2.1171 -0.5686 N 0 3 0 0 0 0 5.6962 -1.9514 0.3804 H 0 0 0 0 0 0 5.5003 -1.3691 -5.4141 N 0 3 2 0 0 0 6.1803 -0.6192 -5.4353 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 57 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 57 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 59 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 59 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC01900413 > 59_S_22_23_21_60 > 89.3336 > 0.000100306 > 1 > 59_S_22_23_21_60 > 59_S_22_23_21_60 > ZINC01900413-525 $$$$ ZINC01902478 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8367 9.5268 4.1686 C 0 0 0 0 0 0 -2.4933 8.0509 4.1613 C 0 0 0 0 0 0 -2.2376 7.3850 2.9444 C 0 0 0 0 0 0 -1.9142 6.0135 2.9245 C 0 0 0 0 0 0 -1.8575 5.3090 4.1523 C 0 0 0 0 0 0 -2.0877 5.9724 5.3745 C 0 0 0 0 0 0 -2.4197 7.3415 5.3758 C 0 0 0 0 0 0 -2.0097 5.2855 6.5564 O 0 0 0 0 0 0 -0.4655 4.9368 7.1547 S 0 0 0 0 0 0 -0.6448 4.2581 8.4468 O 0 0 0 0 0 0 0.3080 4.3068 6.0697 O 0 0 0 0 0 0 0.1360 6.6026 7.4425 C 0 0 0 0 0 0 0.9352 7.2398 6.4710 C 0 0 0 0 0 0 1.3830 8.5579 6.6923 C 0 0 0 0 0 0 1.0329 9.2296 7.8814 C 0 0 0 0 0 0 0.2362 8.5881 8.8516 C 0 0 0 0 0 0 -0.2150 7.2707 8.6327 C 0 0 0 0 0 0 -1.6671 5.4416 1.6946 O 0 0 0 0 0 0 -1.1831 4.1070 1.6694 C 0 0 0 0 0 0 -0.8554 3.7248 0.2221 C 0 0 0 0 0 0 -0.3087 2.3119 0.1187 C 0 0 0 0 0 0 -1.1789 1.2286 -0.1254 C 0 0 0 0 0 0 -0.6735 -0.0854 -0.1998 C 0 0 0 0 0 0 0.7092 -0.3254 -0.0327 C 0 0 0 0 0 0 1.5806 0.7610 0.2070 C 0 0 0 0 0 0 1.0719 2.0735 0.2837 C 0 0 0 0 0 0 1.2342 -1.6875 -0.1036 C 0 0 0 0 0 0 2.3327 -1.9509 -0.8114 N 0 0 0 0 0 0 -1.9591 10.1170 4.4338 H 0 0 0 0 0 0 -3.1884 9.8567 3.1905 H 0 0 0 0 0 0 -3.6228 9.7363 4.8949 H 0 0 0 0 0 0 -2.2862 7.9281 2.0113 H 0 0 0 0 0 0 -1.6209 4.2570 4.1897 H 0 0 0 0 0 0 -2.6101 7.8489 6.3114 H 0 0 0 0 0 0 1.1929 6.7170 5.5608 H 0 0 0 0 0 0 1.9943 9.0543 5.9519 H 0 0 0 0 0 0 1.3786 10.2398 8.0516 H 0 0 0 0 0 0 -0.0269 9.1060 9.7634 H 0 0 0 0 0 0 -0.8259 6.7676 9.3695 H 0 0 0 0 0 0 -1.9370 3.4268 2.0692 H 0 0 0 0 0 0 -0.2843 4.0207 2.2830 H 0 0 0 0 0 0 -0.1271 4.4257 -0.1879 H 0 0 0 0 0 0 -1.7491 3.8193 -0.3961 H 0 0 0 0 0 0 -2.2390 1.4047 -0.2542 H 0 0 0 0 0 0 -1.3561 -0.9008 -0.3981 H 0 0 0 0 0 0 2.6399 0.5987 0.3539 H 0 0 0 0 0 0 1.7434 2.8994 0.4798 H 0 0 0 0 0 0 0.9301 -3.6403 0.5123 H 0 0 0 0 0 0 2.7463 -1.1991 -1.3480 H 0 0 0 0 0 0 2.7494 -2.8672 -0.8761 H 0 0 0 0 0 0 0.6203 -2.6808 0.5395 N 0 3 0 0 0 0 -0.1667 -2.4503 1.1328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 51 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC01902478 > 24.6111 > 9.30871e-05 > 1 > ZINC01902478-526 $$$$ ZINC01902490 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.4522 2.1733 17.2571 C 0 0 0 0 0 0 2.2215 1.5900 16.9002 C 0 0 0 0 0 0 1.9420 1.3026 15.5502 C 0 0 0 0 0 0 2.8869 1.6147 14.5454 C 0 0 0 0 0 0 4.1277 2.1775 14.9122 C 0 0 0 0 0 0 4.4061 2.4638 16.2630 C 0 0 0 0 0 0 2.6726 1.2902 13.1783 N 0 0 0 0 0 0 1.6025 1.5794 12.3904 C 0 0 0 0 0 0 0.2863 2.5221 12.8185 S 0 0 0 0 0 0 1.7861 0.9693 11.1879 N 0 0 0 0 0 0 0.9695 1.0440 10.0271 C 0 0 0 0 0 0 0.6083 2.2802 9.4452 C 0 0 0 0 0 0 -0.1968 2.3154 8.2918 C 0 0 0 0 0 0 -0.6277 1.1140 7.6911 C 0 0 0 0 0 0 -0.2325 -0.1223 8.2455 C 0 0 0 0 0 0 0.5686 -0.1556 9.4039 C 0 0 0 0 0 0 -1.5182 1.1571 6.4662 C 0 0 0 0 0 0 -0.7144 1.4328 5.1862 C 0 0 0 0 0 0 -0.8942 1.7025 2.7112 C 0 0 0 0 0 0 -1.8613 1.3542 1.5701 C 0 0 1 0 0 0 -2.6339 2.1215 1.4825 H 0 0 0 0 0 0 -1.1662 1.1694 0.2140 C 0 0 0 0 0 0 -2.2013 1.0614 -0.7487 O 0 0 0 0 0 0 -1.8504 0.8921 -2.0703 C 0 0 0 0 0 0 -0.5146 0.8042 -2.5387 C 0 0 0 0 0 0 -0.2518 0.6299 -3.9119 C 0 0 0 0 0 0 -1.3141 0.5418 -4.8304 C 0 0 0 0 0 0 -2.6420 0.6283 -4.3740 C 0 0 0 0 0 0 -2.9048 0.8022 -3.0017 C 0 0 0 0 0 0 -2.4609 0.1256 1.9418 O 0 0 0 0 0 0 3.6648 2.3950 18.2934 H 0 0 0 0 0 0 1.4901 1.3617 17.6619 H 0 0 0 0 0 0 0.9967 0.8465 15.2934 H 0 0 0 0 0 0 4.8705 2.4063 14.1621 H 0 0 0 0 0 0 5.3521 2.9073 16.5382 H 0 0 0 0 0 0 3.4735 0.8854 12.7239 H 0 0 0 0 0 0 2.5147 0.2760 11.1484 H 0 0 0 0 0 0 0.9259 3.2085 9.9000 H 0 0 0 0 0 0 -0.4888 3.2755 7.8917 H 0 0 0 0 0 0 -0.5522 -1.0558 7.8047 H 0 0 0 0 0 0 0.8485 -1.1094 9.8284 H 0 0 0 0 0 0 -2.2743 1.9285 6.6230 H 0 0 0 0 0 0 -2.0573 0.2112 6.3869 H 0 0 0 0 0 0 0.0367 0.6518 5.0531 H 0 0 0 0 0 0 -0.1768 2.3780 5.2825 H 0 0 0 0 0 0 -0.0223 1.0470 2.6599 H 0 0 0 0 0 0 -0.5333 2.7291 2.6268 H 0 0 0 0 0 0 -0.5256 0.2850 0.2162 H 0 0 0 0 0 0 -0.5487 2.0412 -0.0101 H 0 0 0 0 0 0 0.3311 0.8660 -1.8722 H 0 0 0 0 0 0 0.7676 0.5632 -4.2645 H 0 0 0 0 0 0 -1.1113 0.4082 -5.8839 H 0 0 0 0 0 0 -3.4598 0.5612 -5.0775 H 0 0 0 0 0 0 -3.9286 0.8679 -2.6635 H 0 0 0 0 0 0 -2.9073 -0.2137 1.1676 H 0 0 0 0 0 0 -1.5892 1.4877 3.9967 N 0 3 0 0 0 0 -2.3087 2.1860 4.1102 H 0 0 0 0 0 0 -2.0546 0.5947 3.8479 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC01902490 > 20_S_30_22_19_21 > 30.8146 > 5.02674e-05 > 1 > 20_S_30_22_19_21 > 20_S_30_22_19_21 > ZINC01902490-527 $$$$ ZINC01904106 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.0999 4.1239 0.1656 C 0 0 0 0 0 0 1.6761 3.5486 0.0479 C 0 0 1 0 0 0 1.2126 3.8623 -0.8879 H 0 0 0 0 0 0 1.6737 2.0038 0.0774 C 0 0 1 0 0 0 2.1290 1.6660 1.0100 H 0 0 0 0 0 0 0.2560 1.4095 -0.0391 C 0 0 0 0 0 0 0.2180 -0.1178 0.1421 C 0 0 0 0 0 0 -1.1925 -0.6739 0.0594 C 0 0 0 0 0 0 -2.0539 -0.6257 1.1709 C 0 0 0 0 0 0 -3.3488 -1.1539 1.0429 C 0 0 0 0 0 0 -3.7285 -1.7098 -0.1905 C 0 0 0 0 0 0 -2.9102 -1.7616 -1.2583 N 0 0 0 0 0 0 -1.6693 -1.2557 -1.1313 C 0 0 0 0 0 0 2.4504 1.5125 -1.0000 O 0 0 0 0 0 0 0.9133 3.9851 1.1694 O 0 0 0 0 0 0 0.3305 5.2354 1.1687 C 0 0 0 0 0 0 0.4642 6.1946 0.1355 C 0 0 0 0 0 0 -0.1787 7.4440 0.2343 C 0 0 0 0 0 0 -0.9673 7.7729 1.3582 C 0 0 0 0 0 0 -1.0949 6.8132 2.3853 C 0 0 0 0 0 0 -0.4545 5.5630 2.2902 C 0 0 0 0 0 0 -1.6372 9.0837 1.4560 C 0 0 0 0 0 0 -1.6640 9.7962 2.6746 C 0 0 0 0 0 0 -2.2996 11.0492 2.7685 C 0 0 0 0 0 0 -2.9215 11.6255 1.6416 C 0 0 0 0 0 0 -2.9083 10.9120 0.4197 C 0 0 0 0 0 0 -2.2700 9.6599 0.3332 C 0 0 0 0 0 0 -3.5543 12.8877 1.8215 N 0 0 0 0 0 0 -3.9775 13.7552 0.8918 C 0 0 0 0 0 0 -3.8747 13.6340 -0.3184 O 0 0 0 0 0 0 -4.5439 14.8339 1.4028 N 0 0 0 0 0 0 3.5847 3.7737 1.0769 H 0 0 0 0 0 0 3.7225 3.8200 -0.6759 H 0 0 0 0 0 0 3.0994 5.2125 0.1939 H 0 0 0 0 0 0 -0.1876 1.6825 -0.9973 H 0 0 0 0 0 0 -0.3807 1.8604 0.7233 H 0 0 0 0 0 0 0.8390 -0.6021 -0.6132 H 0 0 0 0 0 0 0.6490 -0.3901 1.1064 H 0 0 0 0 0 0 -1.7298 -0.1898 2.1048 H 0 0 0 0 0 0 -4.0406 -1.1352 1.8715 H 0 0 0 0 0 0 -4.7171 -2.1242 -0.3231 H 0 0 0 0 0 0 -1.0404 -1.3132 -2.0077 H 0 0 0 0 0 0 2.1025 1.8578 -1.8082 H 0 0 0 0 0 0 1.0601 6.0069 -0.7433 H 0 0 0 0 0 0 -0.0533 8.1630 -0.5621 H 0 0 0 0 0 0 -1.6984 7.0292 3.2545 H 0 0 0 0 0 0 -0.5687 4.8431 3.0871 H 0 0 0 0 0 0 -1.1819 9.3844 3.5489 H 0 0 0 0 0 0 -2.2952 11.5656 3.7169 H 0 0 0 0 0 0 -3.3871 11.2993 -0.4673 H 0 0 0 0 0 0 -2.2799 9.1346 -0.6104 H 0 0 0 0 0 0 -3.6577 13.1690 2.7792 H 0 0 0 0 0 0 -4.6650 14.9883 2.3865 H 0 0 0 0 0 0 -4.8666 15.5047 0.7233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01904106 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > -63.2661 > 0.000101217 > 1 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > ZINC01904106-528 $$$$ ZINC01904230 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.4710 1.8738 3.7270 C 0 0 0 0 0 0 4.4152 3.2802 3.5364 O 0 0 0 0 0 0 3.2139 3.8351 3.1442 C 0 0 0 0 0 0 2.0369 3.0949 2.8840 C 0 0 0 0 0 0 0.8542 3.7476 2.4770 C 0 0 0 0 0 0 0.8393 5.1566 2.3588 C 0 0 0 0 0 0 2.0074 5.9146 2.6155 C 0 0 0 0 0 0 3.1837 5.2355 3.0001 C 0 0 0 0 0 0 4.3316 5.9242 3.2531 O 0 0 0 0 0 0 2.0705 7.2890 2.5132 O 0 0 0 0 0 0 0.8860 8.0060 2.2057 C 0 0 0 0 0 0 -0.3816 2.9396 2.2189 C 0 0 0 0 0 0 -0.6127 1.9057 2.8424 O 0 0 0 0 0 0 -1.1713 3.3822 1.2322 N 0 0 0 0 0 0 -2.3817 2.7013 0.7859 C 0 0 0 0 0 0 -3.5523 2.9137 1.7635 C 0 0 0 0 0 0 -4.7770 2.1044 1.3778 C 0 0 0 0 0 0 -5.8423 2.7066 0.6752 C 0 0 0 0 0 0 -6.9777 1.9495 0.3262 C 0 0 0 0 0 0 -7.0475 0.5906 0.6938 C 0 0 0 0 0 0 -5.9758 -0.0249 1.3750 C 0 0 0 0 0 0 -4.8444 0.7376 1.7204 C 0 0 0 0 0 0 -8.2163 -0.1694 0.3344 N 0 0 0 0 0 0 -8.9341 -0.9062 1.2125 C 0 0 0 0 0 0 -10.0991 -1.6139 0.7417 C 0 0 0 0 0 0 -10.5519 -2.8558 1.1143 C 0 0 0 0 0 0 -11.7458 -3.2412 0.4351 C 0 0 0 0 0 0 -12.1871 -2.2897 -0.4467 C 0 0 0 0 0 0 -11.1422 -0.8967 -0.4658 S 0 0 0 0 0 0 3.7737 1.5478 4.5000 H 0 0 0 0 0 0 4.2612 1.3372 2.8007 H 0 0 0 0 0 0 5.4739 1.5935 4.0493 H 0 0 0 0 0 0 2.0174 2.0201 2.9871 H 0 0 0 0 0 0 -0.0792 5.6482 2.0810 H 0 0 0 0 0 0 5.0034 5.3076 3.5066 H 0 0 0 0 0 0 1.1065 9.0735 2.1979 H 0 0 0 0 0 0 0.5052 7.7414 1.2186 H 0 0 0 0 0 0 0.1108 7.8354 2.9537 H 0 0 0 0 0 0 -0.8635 4.1993 0.7277 H 0 0 0 0 0 0 -2.6485 3.0668 -0.2062 H 0 0 0 0 0 0 -2.1699 1.6356 0.6759 H 0 0 0 0 0 0 -3.2602 2.6242 2.7746 H 0 0 0 0 0 0 -3.8111 3.9721 1.8160 H 0 0 0 0 0 0 -5.7914 3.7521 0.4023 H 0 0 0 0 0 0 -7.7852 2.4287 -0.2098 H 0 0 0 0 0 0 -5.9938 -1.0779 1.6193 H 0 0 0 0 0 0 -4.0174 0.2721 2.2414 H 0 0 0 0 0 0 -8.6919 0.0285 -0.5376 H 0 0 0 0 0 0 -9.2158 -1.5111 3.1431 H 0 0 0 0 0 0 -10.0752 -3.5054 1.8346 H 0 0 0 0 0 0 -12.2332 -4.1914 0.6115 H 0 0 0 0 0 0 -13.0617 -2.3253 -1.0862 H 0 0 0 0 0 0 -8.6160 -0.9880 2.5179 N 0 3 0 0 0 0 -7.8387 -0.4722 2.9094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 53 2 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 49 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01904230 > 19.0317 > 0.000114362 > 1 > ZINC01904230-529 $$$$ ZINC01911614 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 -7.8454 5.4542 -7.3174 C 0 0 0 0 0 0 -6.4019 5.3418 -7.8017 C 0 0 0 0 0 0 -5.3966 5.3098 -6.8924 C 0 0 0 0 0 0 -3.9333 5.2694 -7.0704 C 0 0 0 0 0 0 -3.2446 6.1937 -7.8866 C 0 0 0 0 0 0 -1.8402 6.1480 -7.9920 C 0 0 0 0 0 0 -1.1012 5.1818 -7.2797 C 0 0 0 0 0 0 -1.7875 4.2603 -6.4599 C 0 0 0 0 0 0 -3.1908 4.3072 -6.3562 C 0 0 0 0 0 0 0.2432 5.1813 -7.3768 N 0 0 0 0 0 0 1.2067 4.4001 -6.8606 C 0 0 0 0 0 0 1.1931 3.0052 -7.0772 C 0 0 0 0 0 0 2.2037 2.1928 -6.5257 C 0 0 0 0 0 0 3.2307 2.7805 -5.7624 C 0 0 0 0 0 0 3.2579 4.1728 -5.5494 C 0 0 0 0 0 0 2.2462 4.9826 -6.1051 C 0 0 0 0 0 0 4.5002 1.7349 -5.0452 S 0 0 0 0 0 0 3.9540 0.3951 -4.8147 O 0 0 0 0 0 0 5.2107 2.4561 -3.9774 O 0 0 0 0 0 0 5.6478 1.5612 -6.3057 N 0 0 2 0 0 0 6.6860 2.5683 -6.5408 C 0 0 0 0 0 0 7.9886 2.1479 -5.8275 C 0 0 0 0 0 0 8.5000 1.1004 -3.6376 C 0 0 0 0 0 0 8.2780 3.5500 -3.7976 C 0 0 0 0 0 0 -6.1541 5.2396 -9.2437 C 0 0 0 0 0 0 -5.1321 4.8466 -9.8052 O 0 0 0 0 0 0 -7.2874 5.6156 -10.0492 N 0 0 0 0 0 0 -7.3596 5.5886 -11.4031 C 0 0 0 0 0 0 -6.3786 5.1558 -13.2064 H 0 0 0 0 0 0 -8.4907 5.9728 -12.0124 N 0 0 0 0 0 0 -8.2859 6.4116 -7.5982 H 0 0 0 0 0 0 -8.4593 4.6432 -7.7128 H 0 0 0 0 0 0 -7.9034 5.3878 -6.2296 H 0 0 0 0 0 0 -5.6822 5.3549 -5.8505 H 0 0 0 0 0 0 -3.7848 6.9559 -8.4267 H 0 0 0 0 0 0 -1.3381 6.8687 -8.6206 H 0 0 0 0 0 0 -1.2480 3.5203 -5.8880 H 0 0 0 0 0 0 -3.6938 3.5995 -5.7130 H 0 0 0 0 0 0 0.5935 6.0612 -7.7278 H 0 0 0 0 0 0 0.4022 2.5546 -7.6605 H 0 0 0 0 0 0 2.1845 1.1224 -6.6732 H 0 0 0 0 0 0 4.0388 4.6146 -4.9492 H 0 0 0 0 0 0 2.2603 6.0487 -5.9272 H 0 0 0 0 0 0 5.2504 1.1093 -7.1327 H 0 0 0 0 0 0 6.8659 2.6305 -7.6157 H 0 0 0 0 0 0 6.3405 3.5550 -6.2262 H 0 0 0 0 0 0 8.2343 1.1277 -6.1305 H 0 0 0 0 0 0 8.8236 2.7623 -6.1699 H 0 0 0 0 0 0 9.5787 1.0779 -3.8012 H 0 0 0 0 0 0 8.3199 1.1652 -2.5632 H 0 0 0 0 0 0 8.0820 0.1507 -3.9765 H 0 0 0 0 0 0 7.7362 4.3631 -4.2824 H 0 0 0 0 0 0 8.0572 3.6057 -2.7302 H 0 0 0 0 0 0 9.3471 3.7232 -3.9315 H 0 0 0 0 0 0 -8.1193 5.9221 -9.5725 H 0 0 0 0 0 0 -9.3124 6.2886 -11.5113 H 0 0 0 0 0 0 -8.5769 5.9620 -13.0211 H 0 0 0 0 0 0 7.8678 2.2367 -4.3480 N 0 3 0 0 0 0 6.8659 2.1578 -4.1551 H 0 0 0 0 0 0 -6.3561 5.1947 -12.1972 N 0 3 0 0 0 0 -5.4945 4.8942 -11.7314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 58 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 58 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 30 1 0 0 0 28 60 2 0 0 0 29 60 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 58 1 60 1 M END > ZINC01911614 > 23.0514 > 5.23028e-05 > 1 > 20_S_17_21_44 > 20_S_17_21_44 > ZINC01911614-530 $$$$ ZINC01911622 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 8.0637 -3.0156 -3.1430 C 0 0 0 0 0 0 8.4322 -2.0281 -2.2112 C 0 0 0 0 0 0 7.4437 -1.2327 -1.6005 C 0 0 0 0 0 0 6.0801 -1.4114 -1.9100 C 0 0 0 0 0 0 5.7171 -2.4092 -2.8502 C 0 0 0 0 0 0 6.7062 -3.2049 -3.4613 C 0 0 0 0 0 0 5.1833 -0.5879 -1.2650 O 0 0 0 0 0 0 3.8017 -0.7493 -1.5414 C 0 0 0 0 0 0 3.0648 0.2837 -0.6781 C 0 0 2 0 0 0 3.4356 0.2314 0.3482 H 0 0 0 0 0 0 1.5394 0.1166 -0.6992 C 0 0 0 0 0 0 -0.5603 1.3683 -0.1079 C 0 0 1 0 0 0 -0.9736 0.3657 -0.2340 H 0 0 0 0 0 0 -1.0901 1.9285 1.2307 C 0 0 0 0 0 0 -0.4595 1.2121 2.4126 C 0 0 0 0 0 0 -0.6929 -0.1650 2.6081 C 0 0 0 0 0 0 -0.0008 -0.8604 3.6148 C 0 0 0 0 0 0 0.9238 -0.1842 4.4427 C 0 0 0 0 0 0 1.1003 1.2066 4.2941 C 0 0 0 0 0 0 0.4193 1.9013 3.2759 C 0 0 0 0 0 0 1.6697 -0.8680 5.4336 N 0 0 0 0 0 0 2.2645 -2.0628 5.2860 C 0 0 0 0 0 0 2.3038 -2.6693 4.2162 O 0 0 0 0 0 0 2.9889 -2.5711 6.4678 C 0 0 0 0 0 0 4.0758 -3.3946 6.5729 C 0 0 0 0 0 0 4.3629 -3.5687 7.9598 C 0 0 0 0 0 0 3.4324 -2.8655 8.6745 C 0 0 0 0 0 0 2.5935 -2.2642 7.7580 N 0 0 0 0 0 0 1.7693 -1.7352 8.0050 H 0 0 0 0 0 0 -0.9695 2.2432 -1.3063 C 0 0 0 0 0 0 -0.1158 3.3741 -1.3237 O 0 0 0 0 0 0 3.3203 1.5695 -1.2071 O 0 0 0 0 0 0 8.8218 -3.6272 -3.6120 H 0 0 0 0 0 0 9.4739 -1.8812 -1.9638 H 0 0 0 0 0 0 7.7379 -0.4786 -0.8853 H 0 0 0 0 0 0 4.6897 -2.5898 -3.1242 H 0 0 0 0 0 0 6.4247 -3.9644 -4.1767 H 0 0 0 0 0 0 3.4890 -1.7572 -1.2621 H 0 0 0 0 0 0 3.5851 -0.6029 -2.6015 H 0 0 0 0 0 0 1.2481 -0.7969 -0.1773 H 0 0 0 0 0 0 1.1864 0.0342 -1.7287 H 0 0 0 0 0 0 -0.8864 2.9989 1.3039 H 0 0 0 0 0 0 -2.1753 1.8244 1.2852 H 0 0 0 0 0 0 -1.3848 -0.7098 1.9810 H 0 0 0 0 0 0 -0.1725 -1.9217 3.7388 H 0 0 0 0 0 0 1.7840 1.7439 4.9373 H 0 0 0 0 0 0 0.5925 2.9631 3.1608 H 0 0 0 0 0 0 1.9033 -0.3677 6.2756 H 0 0 0 0 0 0 4.6089 -3.8240 5.7361 H 0 0 0 0 0 0 5.1610 -4.1601 8.3875 H 0 0 0 0 0 0 3.2881 -2.7535 9.7410 H 0 0 0 0 0 0 -0.8560 1.6988 -2.2459 H 0 0 0 0 0 0 -2.0155 2.5496 -1.2372 H 0 0 0 0 0 0 -0.4115 3.9864 -1.9910 H 0 0 0 0 0 0 4.2576 1.6226 -1.3782 H 0 0 0 0 0 0 0.9152 1.2928 -0.0630 N 0 3 0 0 0 0 1.2606 2.1221 -0.5456 H 0 0 0 0 0 0 1.2146 1.3466 0.8994 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 32 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 12 56 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC01911622 > 9_S_32_8_11_10 > 12_S_56_30_14_13 > 15.0237 > 7.9313e-05 > 1 > 9_S_32_8_11_10 > 12_S_56_30_14_13 > 9_S_32_8_11_10 > 12_S_56_30_14_13 > ZINC01911622-531 $$$$ ZINC01920704 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.1247 1.2352 -6.8563 C 0 0 0 0 0 0 7.4779 1.4334 -5.5011 C 0 0 0 0 0 0 7.8224 2.5457 -4.7080 C 0 0 0 0 0 0 7.2243 2.7320 -3.4468 C 0 0 0 0 0 0 6.2676 1.8060 -2.9653 C 0 0 0 0 0 0 5.9366 0.6882 -3.7610 C 0 0 0 0 0 0 6.5351 0.5029 -5.0219 C 0 0 0 0 0 0 5.6262 1.9111 -1.7013 N 0 0 0 0 0 0 5.5424 2.9601 -0.8640 C 0 0 0 0 0 0 6.0337 4.0688 -1.0598 O 0 0 0 0 0 0 4.7388 2.7158 0.4087 C 0 0 0 0 0 0 3.3048 2.7821 0.1315 N 0 0 0 0 0 0 2.5639 3.9770 0.0191 C 0 0 0 0 0 0 3.0162 5.3099 0.0429 C 0 0 0 0 0 0 2.0524 6.3346 -0.0947 C 0 0 0 0 0 0 0.6787 6.0225 -0.2501 C 0 0 0 0 0 0 0.2437 4.6776 -0.2728 C 0 0 0 0 0 0 1.2162 3.6708 -0.1359 C 0 0 0 0 0 0 1.0889 2.2240 -0.1194 C 0 0 0 0 0 0 -0.0086 1.5536 -0.2364 N 0 0 0 0 0 0 0.0390 0.1950 -0.1870 N 0 0 0 0 0 0 -1.0157 -0.6135 -0.3505 C 0 0 0 0 0 0 -2.1659 -0.2057 -0.5085 O 0 0 0 0 0 0 -0.7188 -2.0840 -0.2493 C 0 0 0 0 0 0 0.5337 -2.6118 -0.6466 C 0 0 0 0 0 0 0.7871 -3.9947 -0.5546 C 0 0 0 0 0 0 -0.2100 -4.8658 -0.0751 C 0 0 0 0 0 0 -1.4630 -4.3515 0.3094 C 0 0 0 0 0 0 -1.7159 -2.9688 0.2174 C 0 0 0 0 0 0 0.0315 -6.1799 0.0112 N 0 0 0 0 0 0 2.4840 1.7180 0.0544 C 0 0 0 0 0 0 2.8228 0.5298 0.0867 O 0 0 0 0 0 0 8.3716 2.1940 -7.3133 H 0 0 0 0 0 0 9.0431 0.6568 -6.7538 H 0 0 0 0 0 0 7.4564 0.7031 -7.5338 H 0 0 0 0 0 0 8.5497 3.2629 -5.0601 H 0 0 0 0 0 0 7.5236 3.5914 -2.8664 H 0 0 0 0 0 0 5.2157 -0.0378 -3.4146 H 0 0 0 0 0 0 6.2670 -0.3570 -5.6187 H 0 0 0 0 0 0 5.1164 1.0916 -1.4060 H 0 0 0 0 0 0 5.0018 3.4701 1.1510 H 0 0 0 0 0 0 5.0171 1.7540 0.8431 H 0 0 0 0 0 0 4.0651 5.5503 0.1512 H 0 0 0 0 0 0 2.3690 7.3682 -0.0850 H 0 0 0 0 0 0 -0.0429 6.8204 -0.3551 H 0 0 0 0 0 0 -0.8012 4.4274 -0.3925 H 0 0 0 0 0 0 0.9584 -0.2036 -0.0236 H 0 0 0 0 0 0 1.3113 -1.9681 -1.0311 H 0 0 0 0 0 0 1.7507 -4.3774 -0.8577 H 0 0 0 0 0 0 -2.2399 -5.0068 0.6752 H 0 0 0 0 0 0 -2.6830 -2.5830 0.5087 H 0 0 0 0 0 0 -0.7096 -6.8287 0.2332 H 0 0 0 0 0 0 0.8713 -6.5825 -0.3780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 M END > ZINC01920704 > 37.9737 > 6.25147e-05 > 1 > ZINC01920704-532 $$$$ ZINC01921049 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.5284 1.0375 -0.2728 C 0 0 0 0 0 0 3.7447 1.9801 0.4193 C 0 0 0 0 0 0 2.4156 1.6731 0.7669 C 0 0 0 0 0 0 1.8665 0.4153 0.4360 C 0 0 0 0 0 0 2.6587 -0.5309 -0.2488 C 0 0 0 0 0 0 3.9846 -0.2175 -0.6072 C 0 0 0 0 0 0 0.4364 0.0882 0.8270 C 0 0 0 0 0 0 -0.4235 -0.3651 -0.3676 C 0 0 0 0 0 0 -1.8423 -0.2483 -0.0939 N 0 0 0 0 0 0 -2.5502 0.9495 -0.2333 C 0 0 0 0 0 0 -3.8745 1.0272 0.0803 C 0 0 0 0 0 0 -4.5966 -0.1322 0.5896 C 0 0 0 0 0 0 -5.7875 -0.1601 0.8864 O 0 0 0 0 0 0 -3.8293 -1.2800 0.7335 N 0 0 0 0 0 0 -4.2908 -2.0974 1.0996 H 0 0 0 0 0 0 -2.4839 -1.3947 0.4293 C 0 0 0 0 0 0 -1.9107 -2.4634 0.6274 O 0 0 0 0 0 0 -1.8357 2.0556 -0.7203 N 0 0 0 0 0 0 -1.9552 3.3548 -0.4052 C 0 0 0 0 0 0 -2.8222 3.8119 0.3331 O 0 0 0 0 0 0 -0.8725 4.2769 -0.9660 C 0 0 0 0 0 0 0.0884 3.5324 -2.3339 S 0 0 0 0 0 0 1.6853 4.1659 -1.9643 C 0 0 0 0 0 0 2.0329 5.1613 -1.1481 N 0 0 0 0 0 0 3.4061 5.2255 -1.2114 N 0 0 0 0 0 0 3.7847 4.2651 -2.0643 C 0 0 0 0 0 0 2.7348 3.5708 -2.5783 O 0 0 0 0 0 0 5.1405 3.8849 -2.4592 C 0 0 0 0 0 0 5.3626 2.7977 -3.3354 C 0 0 0 0 0 0 6.6739 2.4303 -3.6971 C 0 0 0 0 0 0 7.7726 3.1477 -3.1870 C 0 0 0 0 0 0 7.5603 4.2322 -2.3147 C 0 0 0 0 0 0 6.2491 4.5988 -1.9524 C 0 0 0 0 0 0 5.5478 1.2756 -0.5426 H 0 0 0 0 0 0 4.1623 2.9415 0.6842 H 0 0 0 0 0 0 1.8283 2.4077 1.2996 H 0 0 0 0 0 0 2.2564 -1.5023 -0.4986 H 0 0 0 0 0 0 4.5882 -0.9442 -1.1316 H 0 0 0 0 0 0 -0.0077 0.9673 1.2959 H 0 0 0 0 0 0 0.4477 -0.6884 1.5933 H 0 0 0 0 0 0 -0.2025 -1.3888 -0.6753 H 0 0 0 0 0 0 -0.2313 0.2388 -1.2536 H 0 0 0 0 0 0 -4.4387 1.9397 -0.0449 H 0 0 0 0 0 0 -1.0370 1.8439 -1.3006 H 0 0 0 0 0 0 -1.3204 5.2110 -1.3056 H 0 0 0 0 0 0 -0.2230 4.5243 -0.1268 H 0 0 0 0 0 0 4.5283 2.2348 -3.7290 H 0 0 0 0 0 0 6.8365 1.5971 -4.3659 H 0 0 0 0 0 0 8.7786 2.8663 -3.4648 H 0 0 0 0 0 0 8.4031 4.7836 -1.9225 H 0 0 0 0 0 0 6.0938 5.4313 -1.2802 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC01921049 > -34.4364 > 9.24347e-05 > 1 > ZINC01921049-533 $$$$ ZINC01922661 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7380 0.0539 0.6678 C 0 0 0 0 0 0 -0.9228 1.4793 0.1658 C 0 0 0 0 0 0 -1.6739 1.6888 -0.7823 O 0 0 0 0 0 0 -0.2437 2.4281 0.8331 N 0 0 0 0 0 0 -0.2021 3.8297 0.5990 C 0 0 0 0 0 0 -0.5045 4.4235 -0.6491 C 0 0 0 0 0 0 -0.4184 5.8188 -0.8160 C 0 0 0 0 0 0 -0.0159 6.6448 0.2591 C 0 0 0 0 0 0 0.2841 6.0519 1.5027 C 0 0 0 0 0 0 0.2016 4.6562 1.6680 C 0 0 0 0 0 0 0.0719 8.0594 0.1729 N 0 0 0 0 0 0 0.2177 8.8331 -0.9166 C 0 0 0 0 0 0 0.3392 8.4222 -2.0676 O 0 0 0 0 0 0 0.3001 10.3307 -0.6648 C 0 0 0 0 0 0 1.6649 10.6751 -0.3139 N 0 0 0 0 0 0 2.7154 10.8966 -1.1200 C 0 0 0 0 0 0 3.8469 11.1890 -0.4892 N 0 0 0 0 0 0 3.5303 11.1162 0.8513 N 0 0 0 0 0 0 2.2338 10.7951 0.9010 C 0 0 0 0 0 0 1.3190 10.5061 2.3873 S 0 0 0 0 0 0 2.6064 10.8848 3.6140 C 0 0 0 0 0 0 2.0777 10.7271 5.0446 C 0 0 0 0 0 0 3.1401 11.0351 6.0817 C 0 0 0 0 0 0 3.9934 10.0127 6.5475 C 0 0 0 0 0 0 4.9842 10.3008 7.5062 C 0 0 0 0 0 0 5.1257 11.6114 8.0019 C 0 0 0 0 0 0 4.2764 12.6343 7.5378 C 0 0 0 0 0 0 3.2853 12.3474 6.5791 C 0 0 0 0 0 0 2.5904 10.8001 -2.4896 N 0 0 0 0 0 0 0.3130 -0.2327 0.6333 H 0 0 0 0 0 0 -1.0992 -0.0421 1.6915 H 0 0 0 0 0 0 -1.2992 -0.6425 0.0438 H 0 0 0 0 0 0 0.2698 2.1047 1.6363 H 0 0 0 0 0 0 -0.8009 3.8269 -1.4991 H 0 0 0 0 0 0 -0.6723 6.2319 -1.7809 H 0 0 0 0 0 0 0.5896 6.6610 2.3409 H 0 0 0 0 0 0 0.4440 4.2287 2.6297 H 0 0 0 0 0 0 0.0845 8.5478 1.0558 H 0 0 0 0 0 0 0.0120 10.8782 -1.5629 H 0 0 0 0 0 0 -0.3840 10.6378 0.1258 H 0 0 0 0 0 0 3.4583 10.2217 3.4560 H 0 0 0 0 0 0 2.9611 11.9047 3.4573 H 0 0 0 0 0 0 1.2228 11.3860 5.2020 H 0 0 0 0 0 0 1.7130 9.7109 5.1994 H 0 0 0 0 0 0 3.8944 9.0049 6.1707 H 0 0 0 0 0 0 5.6373 9.5166 7.8607 H 0 0 0 0 0 0 5.8867 11.8324 8.7363 H 0 0 0 0 0 0 4.3863 13.6402 7.9164 H 0 0 0 0 0 0 2.6403 13.1395 6.2268 H 0 0 0 0 0 0 1.8377 10.2423 -2.8726 H 0 0 0 0 0 0 3.4450 10.8055 -3.0260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01922661 > -50.7496 > 0.000104578 > 1 > ZINC01922661-534 $$$$ ZINC01922662 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.3111 11.6656 -8.0233 C 0 0 0 0 0 0 8.6081 11.3436 -7.5792 C 0 0 0 0 0 0 8.7917 10.3437 -6.6043 C 0 0 0 0 0 0 7.6778 9.6618 -6.0708 C 0 0 0 0 0 0 6.3795 9.9876 -6.5169 C 0 0 0 0 0 0 6.1971 10.9877 -7.4917 C 0 0 0 0 0 0 7.8743 8.5899 -5.0166 C 0 0 0 0 0 0 7.8275 9.1643 -3.5957 C 0 0 0 0 0 0 8.0591 7.8625 -2.3478 S 0 0 0 0 0 0 7.9549 8.8408 -0.8776 C 0 0 0 0 0 0 7.7317 10.1585 -0.8495 N 0 0 0 0 0 0 7.6707 10.4996 0.4855 N 0 0 0 0 0 0 7.8534 9.3559 1.1352 C 0 0 0 0 0 0 8.0687 8.2910 0.3466 N 0 0 0 0 0 0 8.3026 6.9091 0.7203 C 0 0 0 0 0 0 6.9644 6.2342 0.9791 C 0 0 0 0 0 0 6.5420 6.1884 2.1315 O 0 0 0 0 0 0 6.3190 5.7725 -0.1060 N 0 0 0 0 0 0 5.0586 5.1238 -0.1971 C 0 0 0 0 0 0 4.4495 5.0779 -1.4689 C 0 0 0 0 0 0 3.2076 4.4390 -1.6454 C 0 0 0 0 0 0 2.5637 3.8245 -0.5543 C 0 0 0 0 0 0 3.1692 3.8646 0.7185 C 0 0 0 0 0 0 4.4104 4.5042 0.8979 C 0 0 0 0 0 0 1.3735 3.2267 -0.7432 N 0 0 0 0 0 0 0.7466 2.1862 -0.1634 C 0 0 0 0 0 0 -0.6622 2.1713 -0.1117 C 0 0 0 0 0 0 -1.3398 1.0872 0.4801 C 0 0 0 0 0 0 -0.6119 0.0087 1.0188 C 0 0 0 0 0 0 0.7951 0.0154 0.9627 C 0 0 0 0 0 0 1.4723 1.0997 0.3715 C 0 0 0 0 0 0 7.8152 9.2254 2.5073 N 0 0 0 0 0 0 7.1707 12.4336 -8.7702 H 0 0 0 0 0 0 9.4626 11.8651 -7.9854 H 0 0 0 0 0 0 9.7904 10.1055 -6.2674 H 0 0 0 0 0 0 5.5185 9.4750 -6.1125 H 0 0 0 0 0 0 5.2019 11.2362 -7.8309 H 0 0 0 0 0 0 8.8295 8.0917 -5.1873 H 0 0 0 0 0 0 7.1052 7.8261 -5.1374 H 0 0 0 0 0 0 6.8700 9.6584 -3.4244 H 0 0 0 0 0 0 8.6045 9.9204 -3.4728 H 0 0 0 0 0 0 8.9175 6.8803 1.6204 H 0 0 0 0 0 0 8.8614 6.3943 -0.0609 H 0 0 0 0 0 0 6.7696 5.9635 -0.9885 H 0 0 0 0 0 0 4.9248 5.5373 -2.3231 H 0 0 0 0 0 0 2.7599 4.4170 -2.6280 H 0 0 0 0 0 0 2.6834 3.4085 1.5686 H 0 0 0 0 0 0 4.8440 4.5007 1.8862 H 0 0 0 0 0 0 0.8231 3.6599 -1.4693 H 0 0 0 0 0 0 -1.2347 2.9933 -0.5157 H 0 0 0 0 0 0 -2.4191 1.0848 0.5216 H 0 0 0 0 0 0 -1.1317 -0.8228 1.4728 H 0 0 0 0 0 0 1.3572 -0.8116 1.3708 H 0 0 0 0 0 0 2.5514 1.0892 0.3258 H 0 0 0 0 0 0 7.6049 8.3192 2.9057 H 0 0 0 0 0 0 7.4791 10.0202 3.0301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01922662 > -49.098 > 9.56778e-05 > 1 > ZINC01922662-535 $$$$ ZINC01922668 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.9282 5.3181 0.2660 C 0 0 0 0 0 0 -9.4952 4.8384 -0.9852 C 0 0 0 0 0 0 -8.5217 3.8228 -1.0526 C 0 0 0 0 0 0 -7.9784 3.2828 0.1321 C 0 0 0 0 0 0 -8.4133 3.7664 1.3842 C 0 0 0 0 0 0 -9.3868 4.7821 1.4504 C 0 0 0 0 0 0 -6.9256 2.1940 0.0601 C 0 0 0 0 0 0 -5.5046 2.7687 0.0227 C 0 0 0 0 0 0 -4.2584 1.4471 -0.0569 S 0 0 0 0 0 0 -2.7874 2.4296 -0.0819 C 0 0 0 0 0 0 -2.7582 3.7652 -0.0368 N 0 0 0 0 0 0 -1.4229 4.1103 -0.0199 N 0 0 0 0 0 0 -0.7742 2.9519 -0.0473 C 0 0 0 0 0 0 -1.5636 1.8685 -0.1197 N 0 0 0 0 0 0 -1.1912 0.4673 -0.1665 C 0 0 0 0 0 0 -0.9395 -0.0247 1.2505 C 0 0 0 0 0 0 0.2109 -0.0162 1.6804 O 0 0 0 0 0 0 -2.0285 -0.3957 1.9460 N 0 0 0 0 0 0 -2.1281 -0.8709 3.2810 C 0 0 0 0 0 0 -3.4065 -0.8440 3.8785 C 0 0 0 0 0 0 -3.5910 -1.3117 5.1937 C 0 0 0 0 0 0 -2.5025 -1.8235 5.9242 C 0 0 0 0 0 0 -1.2226 -1.8557 5.3325 C 0 0 0 0 0 0 -1.0351 -1.3890 4.0172 C 0 0 0 0 0 0 -2.7051 -2.2658 7.2062 O 0 0 0 0 0 0 -2.3252 -3.5489 7.5055 C 0 0 0 0 0 0 -2.8738 -4.6506 6.8141 C 0 0 0 0 0 0 -2.4744 -5.9615 7.1409 C 0 0 0 0 0 0 -1.5294 -6.1756 8.1634 C 0 0 0 0 0 0 -0.9862 -5.0785 8.8603 C 0 0 0 0 0 0 -1.3860 -3.7679 8.5327 C 0 0 0 0 0 0 0.5977 2.8265 0.0100 N 0 0 0 0 0 0 -10.6740 6.0981 0.3173 H 0 0 0 0 0 0 -9.9089 5.2511 -1.8940 H 0 0 0 0 0 0 -8.1934 3.4632 -2.0173 H 0 0 0 0 0 0 -8.0014 3.3635 2.2983 H 0 0 0 0 0 0 -9.7174 5.1516 2.4104 H 0 0 0 0 0 0 -7.1048 1.5817 -0.8246 H 0 0 0 0 0 0 -7.0393 1.5313 0.9189 H 0 0 0 0 0 0 -5.3249 3.3774 0.9102 H 0 0 0 0 0 0 -5.3889 3.4226 -0.8430 H 0 0 0 0 0 0 -1.9708 -0.1159 -0.6558 H 0 0 0 0 0 0 -0.2884 0.3562 -0.7681 H 0 0 0 0 0 0 -2.9082 -0.2647 1.4693 H 0 0 0 0 0 0 -4.2582 -0.4567 3.3385 H 0 0 0 0 0 0 -4.5706 -1.2800 5.6475 H 0 0 0 0 0 0 -0.3811 -2.2438 5.8873 H 0 0 0 0 0 0 -0.0429 -1.4449 3.5957 H 0 0 0 0 0 0 -3.6000 -4.4882 6.0312 H 0 0 0 0 0 0 -2.8941 -6.8020 6.6077 H 0 0 0 0 0 0 -1.2232 -7.1810 8.4149 H 0 0 0 0 0 0 -0.2639 -5.2411 9.6470 H 0 0 0 0 0 0 -0.9717 -2.9260 9.0677 H 0 0 0 0 0 0 0.9954 1.9562 0.3391 H 0 0 0 0 0 0 1.1209 3.6589 0.2371 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC01922668 > -36.4828 > 0.000114786 > 1 > ZINC01922668-536 $$$$ ZINC01922673 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.6335 -4.5106 9.4765 C 0 0 0 0 0 0 -2.9832 -3.9446 9.0268 C 0 0 0 0 0 0 -2.8623 -3.4462 7.7060 O 0 0 0 0 0 0 -3.9347 -2.8957 7.1051 C 0 0 0 0 0 0 -5.0397 -2.7989 7.6420 O 0 0 0 0 0 0 -3.6470 -2.4161 5.7216 C 0 0 0 0 0 0 -4.6783 -1.8096 4.9708 C 0 0 0 0 0 0 -4.4380 -1.3449 3.6633 C 0 0 0 0 0 0 -3.1598 -1.4708 3.0811 C 0 0 0 0 0 0 -2.1255 -2.0870 3.8245 C 0 0 0 0 0 0 -2.3675 -2.5512 5.1324 C 0 0 0 0 0 0 -3.0034 -0.9895 1.7537 N 0 0 0 0 0 0 -1.8785 -0.7112 1.0722 C 0 0 0 0 0 0 -0.7359 -0.8099 1.5121 O 0 0 0 0 0 0 -2.0713 -0.1779 -0.3390 C 0 0 0 0 0 0 -2.3073 1.2519 -0.2743 N 0 0 0 0 0 0 -1.4178 2.2526 -0.1758 C 0 0 0 0 0 0 -1.9518 3.4676 -0.1316 N 0 0 0 0 0 0 -3.3140 3.2534 -0.1622 N 0 0 0 0 0 0 -3.4716 1.9277 -0.2306 C 0 0 0 0 0 0 -5.0305 1.0915 -0.2309 S 0 0 0 0 0 0 -6.1426 2.5226 -0.0863 C 0 0 0 0 0 0 -7.6119 2.0858 -0.0506 C 0 0 0 0 0 0 -8.5540 3.2670 0.0769 C 0 0 0 0 0 0 -8.9350 3.7353 1.3520 C 0 0 0 0 0 0 -9.8053 4.8364 1.4698 C 0 0 0 0 0 0 -10.2970 5.4733 0.3140 C 0 0 0 0 0 0 -9.9174 5.0091 -0.9602 C 0 0 0 0 0 0 -9.0472 3.9080 -1.0791 C 0 0 0 0 0 0 -0.0650 1.9943 -0.1107 N 0 0 0 0 0 0 -1.6962 -4.9020 10.4918 H 0 0 0 0 0 0 -1.3119 -5.3226 8.8239 H 0 0 0 0 0 0 -0.8614 -3.7409 9.4618 H 0 0 0 0 0 0 -3.2982 -3.1438 9.6976 H 0 0 0 0 0 0 -3.7480 -4.7219 9.0609 H 0 0 0 0 0 0 -5.6646 -1.6972 5.3996 H 0 0 0 0 0 0 -5.2481 -0.8840 3.1168 H 0 0 0 0 0 0 -1.1365 -2.2219 3.4129 H 0 0 0 0 0 0 -1.5550 -3.0136 5.6741 H 0 0 0 0 0 0 -3.8633 -0.7746 1.2714 H 0 0 0 0 0 0 -2.9000 -0.6763 -0.8413 H 0 0 0 0 0 0 -1.1791 -0.3672 -0.9368 H 0 0 0 0 0 0 -5.8961 3.0772 0.8203 H 0 0 0 0 0 0 -5.9731 3.1946 -0.9290 H 0 0 0 0 0 0 -7.8586 1.5282 -0.9550 H 0 0 0 0 0 0 -7.7799 1.4043 0.7842 H 0 0 0 0 0 0 -8.5606 3.2550 2.2446 H 0 0 0 0 0 0 -10.0949 5.1938 2.4474 H 0 0 0 0 0 0 -10.9636 6.3187 0.4048 H 0 0 0 0 0 0 -10.2929 5.4988 -1.8470 H 0 0 0 0 0 0 -8.7590 3.5606 -2.0610 H 0 0 0 0 0 0 0.2417 1.0848 0.2099 H 0 0 0 0 0 0 0.5327 2.7683 0.1376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01922673 > -40.6961 > 9.37118e-05 > 1 > ZINC01922673-537 $$$$ ZINC01922675 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.2257 0.3754 7.5724 C 0 0 0 0 0 0 -3.3372 1.1958 6.6602 C 0 0 0 0 0 0 -2.9166 2.4812 7.0552 C 0 0 0 0 0 0 -2.0890 3.2441 6.2100 C 0 0 0 0 0 0 -1.6845 2.7143 4.9712 C 0 0 0 0 0 0 -2.0936 1.4152 4.5473 C 0 0 0 0 0 0 -2.9231 0.6744 5.4168 C 0 0 0 0 0 0 -1.6237 1.0067 3.3003 N 0 0 0 0 0 0 -0.8683 1.9740 2.7716 C 0 0 0 0 0 0 -0.6634 3.4468 3.7374 S 0 0 0 0 0 0 -0.3169 1.7158 1.4987 N 0 0 0 0 0 0 0.4526 2.5152 0.7443 C 0 0 0 0 0 0 0.8076 3.6513 1.0471 O 0 0 0 0 0 0 0.8689 1.9591 -0.6091 C 0 0 0 0 0 0 -0.1973 2.1969 -1.5635 N 0 0 0 0 0 0 -0.4820 3.3126 -2.2539 C 0 0 0 0 0 0 -1.5403 3.2179 -3.0503 N 0 0 0 0 0 0 -2.0222 1.9422 -2.8430 N 0 0 0 0 0 0 -1.2026 1.3859 -1.9454 C 0 0 0 0 0 0 -1.3917 -0.2370 -1.2706 S 0 0 0 0 0 0 -3.0478 -0.6362 -1.9042 C 0 0 0 0 0 0 -3.5188 -2.0079 -1.4068 C 0 0 0 0 0 0 -4.9061 -2.3516 -1.9131 C 0 0 0 0 0 0 -6.0444 -1.9846 -1.1647 C 0 0 0 0 0 0 -7.3332 -2.2983 -1.6383 C 0 0 0 0 0 0 -7.4885 -2.9791 -2.8613 C 0 0 0 0 0 0 -6.3543 -3.3456 -3.6112 C 0 0 0 0 0 0 -5.0650 -3.0324 -3.1385 C 0 0 0 0 0 0 0.2791 4.4526 -2.1038 N 0 0 0 0 0 0 -4.8510 -0.3094 6.9989 H 0 0 0 0 0 0 -3.6182 -0.2102 8.2629 H 0 0 0 0 0 0 -4.8841 1.0194 8.1562 H 0 0 0 0 0 0 -3.2272 2.8875 8.0089 H 0 0 0 0 0 0 -1.7626 4.2309 6.5040 H 0 0 0 0 0 0 -3.2363 -0.3100 5.1059 H 0 0 0 0 0 0 -0.5542 0.8140 1.1149 H 0 0 0 0 0 0 1.0939 0.8946 -0.5483 H 0 0 0 0 0 0 1.7762 2.4551 -0.9558 H 0 0 0 0 0 0 -3.7479 0.1369 -1.5840 H 0 0 0 0 0 0 -3.0288 -0.6198 -2.9949 H 0 0 0 0 0 0 -2.8195 -2.7818 -1.7260 H 0 0 0 0 0 0 -3.5216 -2.0295 -0.3163 H 0 0 0 0 0 0 -5.9346 -1.4594 -0.2267 H 0 0 0 0 0 0 -8.2033 -2.0152 -1.0639 H 0 0 0 0 0 0 -8.4773 -3.2185 -3.2249 H 0 0 0 0 0 0 -6.4732 -3.8660 -4.5505 H 0 0 0 0 0 0 -4.2003 -3.3147 -3.7220 H 0 0 0 0 0 0 0.8260 4.5722 -1.2608 H 0 0 0 0 0 0 -0.0812 5.3001 -2.5163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01922675 > -57.1084 > 9.50463e-05 > 1 > ZINC01922675-538 $$$$ ZINC01922779 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.8202 -2.5569 6.3325 C 0 0 0 0 0 0 -5.6839 -3.4431 6.6068 N 0 0 0 0 0 0 -4.6539 -2.8803 7.4876 C 0 0 0 0 0 0 -5.1847 -4.5356 5.3619 S 0 0 0 0 0 0 -6.4040 -5.0962 4.7615 O 0 0 0 0 0 0 -4.1516 -5.4095 5.9358 O 0 0 0 0 0 0 -4.4117 -3.4455 4.1677 C 0 0 0 0 0 0 -3.0470 -3.1245 4.2907 C 0 0 0 0 0 0 -2.4474 -2.2466 3.3652 C 0 0 0 0 0 0 -3.2160 -1.6858 2.3144 C 0 0 0 0 0 0 -4.5783 -2.0364 2.1907 C 0 0 0 0 0 0 -5.1779 -2.9118 3.1158 C 0 0 0 0 0 0 -2.6973 -0.7944 1.3397 N 0 0 0 0 0 0 -1.5562 -0.0840 1.3434 C 0 0 0 0 0 0 -0.7253 -0.0792 2.2475 O 0 0 0 0 0 0 -1.3329 0.8180 0.1381 C 0 0 0 0 0 0 -1.9131 2.1209 0.4055 N 0 0 0 0 0 0 -1.3537 3.2037 0.9680 C 0 0 0 0 0 0 -2.1623 4.2521 1.0789 N 0 0 0 0 0 0 -3.3738 3.8167 0.5840 N 0 0 0 0 0 0 -3.1785 2.5453 0.2223 C 0 0 0 0 0 0 -4.4343 1.4773 -0.4075 S 0 0 0 0 0 0 -5.8509 2.0907 0.5574 C 0 0 0 0 0 0 -6.7296 0.9232 0.9715 C 0 0 0 0 0 0 -7.3489 0.1152 -0.0062 C 0 0 0 0 0 0 -8.1594 -0.9700 0.3805 C 0 0 0 0 0 0 -8.3615 -1.2479 1.7461 C 0 0 0 0 0 0 -7.7518 -0.4405 2.7252 C 0 0 0 0 0 0 -6.9340 0.6397 2.3394 C 0 0 0 0 0 0 -0.0450 3.1831 1.4009 N 0 0 0 0 0 0 -7.6317 -3.1161 5.8645 H 0 0 0 0 0 0 -7.2045 -2.1227 7.2557 H 0 0 0 0 0 0 -6.5223 -1.7522 5.6601 H 0 0 0 0 0 0 -4.0762 -2.1184 6.9639 H 0 0 0 0 0 0 -5.1039 -2.4347 8.3750 H 0 0 0 0 0 0 -3.9709 -3.6637 7.8196 H 0 0 0 0 0 0 -2.4687 -3.5545 5.0957 H 0 0 0 0 0 0 -1.3970 -2.0245 3.4810 H 0 0 0 0 0 0 -5.1840 -1.6289 1.3930 H 0 0 0 0 0 0 -6.2225 -3.1732 3.0269 H 0 0 0 0 0 0 -3.3095 -0.6169 0.5561 H 0 0 0 0 0 0 -1.7749 0.3943 -0.7638 H 0 0 0 0 0 0 -0.2654 0.9269 -0.0551 H 0 0 0 0 0 0 -5.5132 2.6160 1.4512 H 0 0 0 0 0 0 -6.4207 2.8044 -0.0384 H 0 0 0 0 0 0 -7.2014 0.3255 -1.0562 H 0 0 0 0 0 0 -8.6311 -1.5866 -0.3713 H 0 0 0 0 0 0 -8.9883 -2.0775 2.0415 H 0 0 0 0 0 0 -7.9123 -0.6502 3.7726 H 0 0 0 0 0 0 -6.4691 1.2509 3.1000 H 0 0 0 0 0 0 0.3915 2.2959 1.6094 H 0 0 0 0 0 0 0.2649 3.9662 1.9570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01922779 > -55.439 > 9.62553e-05 > 1 > ZINC01922779-539 $$$$ ZINC01922790 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6500 0.8281 2.2274 C 0 0 0 0 0 0 -0.6647 2.1051 1.3985 C 0 0 0 0 0 0 -0.9726 2.0453 0.2118 O 0 0 0 0 0 0 -0.3458 3.2329 2.0567 N 0 0 0 0 0 0 -0.2631 4.5665 1.5699 C 0 0 0 0 0 0 -0.1225 4.8980 0.2014 C 0 0 0 0 0 0 -0.0262 6.2435 -0.2029 C 0 0 0 0 0 0 -0.0576 7.2831 0.7559 C 0 0 0 0 0 0 -0.1959 6.9500 2.1187 C 0 0 0 0 0 0 -0.2897 5.6055 2.5227 C 0 0 0 0 0 0 0.0210 8.6653 0.4389 N 0 0 0 0 0 0 0.3495 9.2706 -0.7159 C 0 0 0 0 0 0 0.6941 8.7013 -1.7477 O 0 0 0 0 0 0 0.3375 10.7921 -0.6931 C 0 0 0 0 0 0 1.6426 11.2709 -0.2785 N 0 0 0 0 0 0 2.7255 11.5457 -1.0224 C 0 0 0 0 0 0 3.7814 11.9638 -0.3324 N 0 0 0 0 0 0 3.3793 11.9232 0.9866 N 0 0 0 0 0 0 2.1168 11.4858 0.9634 C 0 0 0 0 0 0 1.1410 11.1689 2.3978 S 0 0 0 0 0 0 2.4503 10.5343 3.4886 C 0 0 0 0 0 0 1.8704 9.4784 4.4119 C 0 0 0 0 0 0 0.8953 9.8293 5.3695 C 0 0 0 0 0 0 0.3526 8.8471 6.2208 C 0 0 0 0 0 0 0.7857 7.5107 6.1216 C 0 0 0 0 0 0 1.7613 7.1568 5.1699 C 0 0 0 0 0 0 2.3006 8.1375 4.3148 C 0 0 0 0 0 0 2.7083 11.3751 -2.3902 N 0 0 0 0 0 0 0.3356 0.6634 2.6624 H 0 0 0 0 0 0 -1.3875 0.8820 3.0280 H 0 0 0 0 0 0 -0.8917 -0.0317 1.6016 H 0 0 0 0 0 0 -0.1860 3.1209 3.0441 H 0 0 0 0 0 0 -0.0802 4.1362 -0.5625 H 0 0 0 0 0 0 0.0676 6.4459 -1.2589 H 0 0 0 0 0 0 -0.2236 7.7232 2.8739 H 0 0 0 0 0 0 -0.3891 5.3858 3.5755 H 0 0 0 0 0 0 -0.1582 9.2882 1.2130 H 0 0 0 0 0 0 0.1068 11.1792 -1.6860 H 0 0 0 0 0 0 -0.4296 11.1741 -0.0195 H 0 0 0 0 0 0 3.2566 10.0935 2.9007 H 0 0 0 0 0 0 2.8821 11.3536 4.0643 H 0 0 0 0 0 0 0.5597 10.8536 5.4502 H 0 0 0 0 0 0 -0.3937 9.1206 6.9529 H 0 0 0 0 0 0 0.3728 6.7595 6.7793 H 0 0 0 0 0 0 2.0977 6.1329 5.0940 H 0 0 0 0 0 0 3.0454 7.8530 3.5850 H 0 0 0 0 0 0 2.0399 10.7307 -2.7906 H 0 0 0 0 0 0 3.5973 11.4300 -2.8642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01922790 > -53.9571 > 4.70685e-05 > 1 > ZINC01922790-540 $$$$ ZINC01922791 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.7515 5.9339 -6.0836 C 0 0 0 0 0 0 4.9940 6.5603 -5.0753 C 0 0 0 0 0 0 5.6004 7.4991 -4.2183 C 0 0 0 0 0 0 6.9666 7.8193 -4.3698 C 0 0 0 0 0 0 7.7215 7.1914 -5.3829 C 0 0 0 0 0 0 7.1154 6.2495 -6.2370 C 0 0 0 0 0 0 7.6221 8.8250 -3.4423 C 0 0 0 0 0 0 8.7962 7.9609 -2.3569 S 0 0 0 0 0 0 8.6533 8.9959 -0.9371 C 0 0 0 0 0 0 8.4892 10.3214 -0.9786 N 0 0 0 0 0 0 8.3543 10.7190 0.3356 N 0 0 0 0 0 0 8.4460 9.5968 1.0412 C 0 0 0 0 0 0 8.6684 8.4924 0.3115 N 0 0 0 0 0 0 8.8148 7.1158 0.7449 C 0 0 0 0 0 0 7.4406 6.4647 0.8036 C 0 0 0 0 0 0 6.8216 6.4969 1.8634 O 0 0 0 0 0 0 6.9986 5.9260 -0.3467 N 0 0 0 0 0 0 5.7773 5.2629 -0.6433 C 0 0 0 0 0 0 5.5974 4.8358 -1.9758 C 0 0 0 0 0 0 4.4188 4.1727 -2.3650 C 0 0 0 0 0 0 3.4032 3.9198 -1.4238 C 0 0 0 0 0 0 3.5738 4.3487 -0.0913 C 0 0 0 0 0 0 4.7519 5.0128 0.3003 C 0 0 0 0 0 0 2.2800 3.2937 -1.8191 N 0 0 0 0 0 0 1.3866 2.4967 -1.2038 C 0 0 0 0 0 0 0.0426 2.5094 -1.6294 C 0 0 0 0 0 0 -0.9071 1.6751 -1.0077 C 0 0 0 0 0 0 -0.5165 0.8187 0.0398 C 0 0 0 0 0 0 0.8263 0.7967 0.4631 C 0 0 0 0 0 0 1.7755 1.6314 -0.1583 C 0 0 0 0 0 0 8.3086 9.5258 2.4111 N 0 0 0 0 0 0 5.2864 5.2135 -6.7410 H 0 0 0 0 0 0 3.9474 6.3196 -4.9559 H 0 0 0 0 0 0 5.0101 7.9681 -3.4437 H 0 0 0 0 0 0 8.7692 7.4286 -5.5033 H 0 0 0 0 0 0 7.6970 5.7705 -7.0115 H 0 0 0 0 0 0 6.8535 9.3249 -2.8510 H 0 0 0 0 0 0 8.1419 9.5953 -4.0130 H 0 0 0 0 0 0 9.2831 7.0932 1.7293 H 0 0 0 0 0 0 9.4794 6.5802 0.0670 H 0 0 0 0 0 0 7.6264 6.0225 -1.1317 H 0 0 0 0 0 0 6.3593 5.0171 -2.7207 H 0 0 0 0 0 0 4.3092 3.8558 -3.3916 H 0 0 0 0 0 0 2.7982 4.1773 0.6406 H 0 0 0 0 0 0 4.8349 5.3193 1.3311 H 0 0 0 0 0 0 2.0521 3.4609 -2.7873 H 0 0 0 0 0 0 -0.2737 3.1643 -2.4278 H 0 0 0 0 0 0 -1.9364 1.6939 -1.3346 H 0 0 0 0 0 0 -1.2450 0.1787 0.5167 H 0 0 0 0 0 0 1.1313 0.1383 1.2631 H 0 0 0 0 0 0 2.8046 1.5986 0.1685 H 0 0 0 0 0 0 8.0384 8.6469 2.8315 H 0 0 0 0 0 0 7.9755 10.3554 2.8790 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01922791 > -52.3914 > 0.000149705 > 1 > ZINC01922791-541 $$$$ ZINC01922799 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.2583 0.3075 2.9725 C 0 0 0 0 0 0 -5.8829 1.6325 2.6801 C 0 0 0 0 0 0 -5.7179 2.0391 1.3422 C 0 0 0 0 0 0 -5.9190 1.1187 0.2913 C 0 0 0 0 0 0 -6.2870 -0.2105 0.5887 C 0 0 0 0 0 0 -6.4626 -0.6130 1.9268 C 0 0 0 0 0 0 -5.7332 1.5510 -1.1514 C 0 0 0 0 0 0 -4.0199 1.2282 -1.6650 S 0 0 0 0 0 0 -3.2411 2.6135 -0.8994 C 0 0 0 0 0 0 -3.7222 3.8606 -0.9347 N 0 0 0 0 0 0 -2.8430 4.6218 -0.1946 N 0 0 0 0 0 0 -1.9140 3.7645 0.2128 C 0 0 0 0 0 0 -2.0901 2.5013 -0.2097 N 0 0 0 0 0 0 -1.2724 1.3301 0.0438 C 0 0 0 0 0 0 -1.4848 0.8618 1.4763 C 0 0 0 0 0 0 -0.7577 1.3179 2.3566 O 0 0 0 0 0 0 -2.4762 -0.0216 1.6794 N 0 0 0 0 0 0 -2.8624 -0.6377 2.8978 C 0 0 0 0 0 0 -3.4554 -1.9158 2.8267 C 0 0 0 0 0 0 -3.8970 -2.5625 3.9968 C 0 0 0 0 0 0 -3.7524 -1.9351 5.2516 C 0 0 0 0 0 0 -3.1757 -0.6533 5.3254 C 0 0 0 0 0 0 -2.7326 -0.0048 4.1568 C 0 0 0 0 0 0 -4.1856 -2.5436 6.4011 O 0 0 0 0 0 0 -3.6597 -3.7724 6.7079 C 0 0 0 0 0 0 -4.5297 -4.8617 6.9120 C 0 0 0 0 0 0 -4.0126 -6.1321 7.2338 C 0 0 0 0 0 0 -2.6214 -6.3157 7.3573 C 0 0 0 0 0 0 -1.7483 -5.2277 7.1619 C 0 0 0 0 0 0 -2.2662 -3.9576 6.8406 C 0 0 0 0 0 0 -0.8463 4.1018 1.0170 N 0 0 0 0 0 0 -6.3799 -0.0052 3.9999 H 0 0 0 0 0 0 -5.7223 2.3377 3.4829 H 0 0 0 0 0 0 -5.4369 3.0615 1.1289 H 0 0 0 0 0 0 -6.4415 -0.9236 -0.2084 H 0 0 0 0 0 0 -6.7467 -1.6302 2.1550 H 0 0 0 0 0 0 -5.9998 2.6001 -1.2844 H 0 0 0 0 0 0 -6.4049 0.9780 -1.7908 H 0 0 0 0 0 0 -1.5032 0.5390 -0.6686 H 0 0 0 0 0 0 -0.2253 1.5954 -0.1064 H 0 0 0 0 0 0 -2.9790 -0.3270 0.8601 H 0 0 0 0 0 0 -3.5809 -2.4108 1.8752 H 0 0 0 0 0 0 -4.3488 -3.5414 3.9337 H 0 0 0 0 0 0 -3.0755 -0.1644 6.2831 H 0 0 0 0 0 0 -2.3086 0.9847 4.2436 H 0 0 0 0 0 0 -5.5964 -4.7192 6.8205 H 0 0 0 0 0 0 -4.6837 -6.9645 7.3881 H 0 0 0 0 0 0 -2.2243 -7.2896 7.6055 H 0 0 0 0 0 0 -0.6813 -5.3654 7.2600 H 0 0 0 0 0 0 -1.5948 -3.1241 6.6937 H 0 0 0 0 0 0 -0.4048 3.3715 1.5651 H 0 0 0 0 0 0 -0.8612 5.0174 1.4398 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01922799 > -41.9762 > 7.2186e-05 > 1 > ZINC01922799-542 $$$$ ZINC01922825 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.2179 0.1806 1.5135 C 0 0 0 0 0 0 -8.6065 1.0457 2.4412 C 0 0 0 0 0 0 -7.4080 1.7063 2.1060 C 0 0 0 0 0 0 -6.8150 1.5104 0.8396 C 0 0 0 0 0 0 -7.4386 0.6479 -0.0892 C 0 0 0 0 0 0 -8.6322 -0.0190 0.2488 C 0 0 0 0 0 0 -5.5268 2.2414 0.4857 C 0 0 0 0 0 0 -4.3150 1.1016 -0.2538 S 0 0 0 0 0 0 -2.8319 2.0104 0.0427 C 0 0 0 0 0 0 -2.7811 3.3215 0.3015 N 0 0 0 0 0 0 -1.4514 3.6043 0.5341 N 0 0 0 0 0 0 -0.8285 2.4387 0.3965 C 0 0 0 0 0 0 -1.6235 1.4144 0.0504 N 0 0 0 0 0 0 -1.2796 0.0234 -0.1816 C 0 0 0 0 0 0 -1.3331 -0.7210 1.1436 C 0 0 0 0 0 0 -0.3496 -0.6886 1.8797 O 0 0 0 0 0 0 -2.4985 -1.3275 1.4195 N 0 0 0 0 0 0 -2.8958 -1.9991 2.5343 C 0 0 0 0 0 0 -4.1982 -2.3672 2.8216 C 0 0 0 0 0 0 -4.3254 -3.0970 4.0552 C 0 0 0 0 0 0 -3.1240 -3.2462 4.6985 C 0 0 0 0 0 0 -1.8188 -2.5161 3.8174 S 0 0 0 0 0 0 -2.9028 -3.9587 5.9923 C 0 0 0 0 0 0 -4.2252 -4.2337 6.7285 C 0 0 0 0 0 0 -5.3243 -4.7018 5.7558 C 0 0 0 0 0 0 -5.5939 -3.6695 4.6413 C 0 0 0 0 0 0 -5.3319 -2.0372 1.9014 C 0 0 0 0 0 0 -5.2453 -2.1102 0.6798 O 0 0 0 0 0 0 -6.4141 -1.5424 2.4854 N 0 0 0 0 0 0 0.5211 2.2494 0.6040 N 0 0 0 0 0 0 -10.1410 -0.3216 1.7668 H 0 0 0 0 0 0 -9.0607 1.2094 3.4082 H 0 0 0 0 0 0 -6.9501 2.3720 2.8241 H 0 0 0 0 0 0 -7.0000 0.4894 -1.0646 H 0 0 0 0 0 0 -9.1009 -0.6777 -0.4688 H 0 0 0 0 0 0 -5.1064 2.6800 1.3915 H 0 0 0 0 0 0 -5.7340 3.0586 -0.2061 H 0 0 0 0 0 0 -1.9611 -0.4114 -0.9131 H 0 0 0 0 0 0 -0.2769 -0.0382 -0.6051 H 0 0 0 0 0 0 -3.2197 -1.2418 0.7119 H 0 0 0 0 0 0 -2.3991 -4.9040 5.7873 H 0 0 0 0 0 0 -2.2296 -3.3846 6.6302 H 0 0 0 0 0 0 -4.0693 -4.9632 7.5239 H 0 0 0 0 0 0 -4.5596 -3.3157 7.2137 H 0 0 0 0 0 0 -5.0020 -5.6387 5.2990 H 0 0 0 0 0 0 -6.2465 -4.9251 6.2930 H 0 0 0 0 0 0 -6.2035 -4.1333 3.8647 H 0 0 0 0 0 0 -6.1940 -2.8611 5.0591 H 0 0 0 0 0 0 -6.4195 -1.3977 3.4796 H 0 0 0 0 0 0 -7.1381 -1.1598 1.8911 H 0 0 0 0 0 0 0.8285 1.3239 0.8737 H 0 0 0 0 0 0 1.0144 3.0115 1.0436 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01922825 > -58.5829 > 0.000117388 > 1 > ZINC01922825-543 $$$$ ZINC01922832 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.5417 -4.6516 1.0446 C 0 0 0 0 0 0 -4.4415 -3.6184 2.1491 C 0 0 0 0 0 0 -4.1963 -2.3105 2.0495 C 0 0 0 0 0 0 -4.2699 -1.7198 3.3794 C 0 0 0 0 0 0 -4.1954 -0.5298 3.6882 O 0 0 0 0 0 0 -4.5151 -2.7604 4.2112 N 0 0 0 0 0 0 -4.6132 -3.9466 3.4686 N 0 0 0 0 0 0 -3.9280 -5.0733 4.0972 C 0 0 0 0 0 0 -4.9060 -2.6780 5.5806 C 0 0 0 0 0 0 -5.9601 -3.4855 6.0671 C 0 0 0 0 0 0 -6.3417 -3.4217 7.4215 C 0 0 0 0 0 0 -5.6708 -2.5523 8.3023 C 0 0 0 0 0 0 -4.6184 -1.7466 7.8276 C 0 0 0 0 0 0 -4.2363 -1.8101 6.4735 C 0 0 0 0 0 0 -4.0311 -1.6063 0.8592 N 0 0 0 0 0 0 -3.0623 -0.7055 0.6408 C 0 0 0 0 0 0 -2.1188 -0.5064 1.4030 O 0 0 0 0 0 0 -3.1612 0.1156 -0.6348 C 0 0 0 0 0 0 -4.1596 1.1531 -0.4581 N 0 0 0 0 0 0 -4.0899 2.2791 0.2716 C 0 0 0 0 0 0 -5.1798 3.0375 0.2272 N 0 0 0 0 0 0 -6.0588 2.3427 -0.5762 N 0 0 0 0 0 0 -5.4158 1.2273 -0.9363 C 0 0 0 0 0 0 -6.1160 -0.0491 -1.9339 S 0 0 0 0 0 0 -7.7824 -0.0982 -1.2109 C 0 0 0 0 0 0 -7.7475 -0.8557 0.1039 C 0 0 0 0 0 0 -7.8525 -2.2627 0.1130 C 0 0 0 0 0 0 -7.8400 -2.9652 1.3338 C 0 0 0 0 0 0 -7.7150 -2.2645 2.5485 C 0 0 0 0 0 0 -7.5936 -0.8619 2.5424 C 0 0 0 0 0 0 -7.6108 -0.1584 1.3231 C 0 0 0 0 0 0 -2.9608 2.5824 1.0025 N 0 0 0 0 0 0 -5.2498 -4.3215 0.2845 H 0 0 0 0 0 0 -3.5697 -4.7921 0.5712 H 0 0 0 0 0 0 -4.8848 -5.6134 1.4257 H 0 0 0 0 0 0 -4.6264 -5.6537 4.7000 H 0 0 0 0 0 0 -3.4971 -5.7417 3.3516 H 0 0 0 0 0 0 -3.1151 -4.7393 4.7441 H 0 0 0 0 0 0 -6.4883 -4.1503 5.3997 H 0 0 0 0 0 0 -7.1521 -4.0373 7.7840 H 0 0 0 0 0 0 -5.9647 -2.5004 9.3410 H 0 0 0 0 0 0 -4.1038 -1.0759 8.5004 H 0 0 0 0 0 0 -3.4274 -1.1847 6.1223 H 0 0 0 0 0 0 -4.7342 -1.7606 0.1540 H 0 0 0 0 0 0 -3.4063 -0.5168 -1.4869 H 0 0 0 0 0 0 -2.2016 0.5866 -0.8511 H 0 0 0 0 0 0 -8.1899 0.9046 -1.0773 H 0 0 0 0 0 0 -8.4492 -0.6116 -1.9038 H 0 0 0 0 0 0 -7.9526 -2.8062 -0.8157 H 0 0 0 0 0 0 -7.9240 -4.0424 1.3404 H 0 0 0 0 0 0 -7.6973 -2.8017 3.4857 H 0 0 0 0 0 0 -7.4805 -0.3241 3.4736 H 0 0 0 0 0 0 -7.5211 0.9196 1.3323 H 0 0 0 0 0 0 -2.3587 1.8184 1.2883 H 0 0 0 0 0 0 -3.0583 3.3217 1.6818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC01922832 > -28.7471 > 0.00011861 > 1 > ZINC01922832-544 $$$$ ZINC01923297 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.5419 0.1625 0.8911 C 0 0 0 0 0 0 -0.7246 1.5677 0.3342 C 0 0 0 0 0 0 -1.3631 1.7235 -0.7027 O 0 0 0 0 0 0 -0.1724 2.5592 1.0542 N 0 0 0 0 0 0 -0.1609 3.9564 0.7927 C 0 0 0 0 0 0 -0.3428 4.5139 -0.4949 C 0 0 0 0 0 0 -0.2914 5.9083 -0.6838 C 0 0 0 0 0 0 -0.0455 6.7702 0.4105 C 0 0 0 0 0 0 0.1313 6.2127 1.6930 C 0 0 0 0 0 0 0.0851 4.8187 1.8810 C 0 0 0 0 0 0 0.0067 8.1855 0.3067 N 0 0 0 0 0 0 0.2101 8.9514 -0.7790 C 0 0 0 0 0 0 0.4195 8.5341 -1.9151 O 0 0 0 0 0 0 0.2408 10.4529 -0.5394 C 0 0 0 0 0 0 1.5797 10.8366 -0.1340 N 0 0 0 0 0 0 2.6573 11.0838 -0.8957 C 0 0 0 0 0 0 3.7525 11.4098 -0.2183 N 0 0 0 0 0 0 3.3818 11.3323 1.1077 N 0 0 0 0 0 0 2.0943 10.9728 1.1030 C 0 0 0 0 0 0 1.1280 10.6680 2.5495 S 0 0 0 0 0 0 2.4615 10.6182 3.7837 C 0 0 0 0 0 0 1.8799 10.2622 5.1418 C 0 0 0 0 0 0 1.4573 11.3002 6.0005 C 0 0 0 0 0 0 0.9119 11.0032 7.2643 C 0 0 0 0 0 0 0.7829 9.6639 7.6770 C 0 0 0 0 0 0 1.1966 8.6237 6.8231 C 0 0 0 0 0 0 1.7423 8.9155 5.5574 C 0 0 0 0 0 0 2.2216 7.6044 4.5381 Cl 0 0 0 0 0 0 2.5933 10.9791 -2.2688 N 0 0 0 0 0 0 0.5168 -0.0768 0.9904 H 0 0 0 0 0 0 -1.0199 0.0713 1.8662 H 0 0 0 0 0 0 -0.9934 -0.5710 0.2222 H 0 0 0 0 0 0 0.2542 2.2757 1.9209 H 0 0 0 0 0 0 -0.5169 3.8900 -1.3589 H 0 0 0 0 0 0 -0.4482 6.2909 -1.6812 H 0 0 0 0 0 0 0.3142 6.8489 2.5464 H 0 0 0 0 0 0 0.2343 4.4217 2.8743 H 0 0 0 0 0 0 -0.0592 8.6831 1.1822 H 0 0 0 0 0 0 -0.0230 10.9839 -1.4547 H 0 0 0 0 0 0 -0.4844 10.7489 0.2184 H 0 0 0 0 0 0 3.2264 9.8997 3.4875 H 0 0 0 0 0 0 2.9501 11.5923 3.8325 H 0 0 0 0 0 0 1.5489 12.3312 5.6898 H 0 0 0 0 0 0 0.5918 11.8035 7.9167 H 0 0 0 0 0 0 0.3648 9.4339 8.6464 H 0 0 0 0 0 0 1.0942 7.5957 7.1383 H 0 0 0 0 0 0 1.8772 10.3907 -2.6759 H 0 0 0 0 0 0 3.4709 11.0008 -2.7662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01923297 > -53.5021 > 0.000107019 > 1 > ZINC01923297-545 $$$$ ZINC01923316 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.5951 -9.5366 -6.7035 C 0 0 0 0 0 0 2.9560 -8.0511 -6.6182 C 0 0 0 0 0 0 1.8160 -7.3181 -6.2047 O 0 0 0 0 0 0 1.9038 -5.9821 -6.0613 C 0 0 0 0 0 0 2.9363 -5.3417 -6.2673 O 0 0 0 0 0 0 0.6224 -5.3562 -5.6228 C 0 0 0 0 0 0 0.5592 -3.9555 -5.4556 C 0 0 0 0 0 0 -0.6330 -3.3353 -5.0363 C 0 0 0 0 0 0 -1.7890 -4.1004 -4.7785 C 0 0 0 0 0 0 -1.7313 -5.5046 -4.9428 C 0 0 0 0 0 0 -0.5376 -6.1239 -5.3630 C 0 0 0 0 0 0 -2.9375 -3.3955 -4.3297 N 0 0 0 0 0 0 -4.2076 -3.8122 -4.1842 C 0 0 0 0 0 0 -4.6252 -4.9356 -4.4508 O 0 0 0 0 0 0 -5.1788 -2.7888 -3.6132 C 0 0 0 0 0 0 -5.1430 -2.8640 -2.1648 N 0 0 0 0 0 0 -5.8570 -3.6398 -1.3342 C 0 0 0 0 0 0 -5.5727 -3.4830 -0.0459 N 0 0 0 0 0 0 -4.5549 -2.5522 -0.0203 N 0 0 0 0 0 0 -4.3271 -2.2339 -1.2980 C 0 0 0 0 0 0 -3.0598 -1.1368 -1.8454 S 0 0 0 0 0 0 -1.8041 -1.5224 -0.5890 C 0 0 0 0 0 0 -0.4224 -1.2689 -1.1683 C 0 0 0 0 0 0 0.2442 -2.3218 -1.8329 C 0 0 0 0 0 0 1.5218 -2.1194 -2.3890 C 0 0 0 0 0 0 2.1409 -0.8599 -2.2865 C 0 0 0 0 0 0 1.4806 0.1949 -1.6275 C 0 0 0 0 0 0 0.2023 -0.0024 -1.0687 C 0 0 0 0 0 0 -0.5731 1.3240 -0.2784 Cl 0 0 0 0 0 0 -6.7870 -4.5335 -1.8214 N 0 0 0 0 0 0 2.2669 -9.9165 -5.7358 H 0 0 0 0 0 0 1.7917 -9.7041 -7.4211 H 0 0 0 0 0 0 3.4550 -10.1268 -7.0204 H 0 0 0 0 0 0 3.2964 -7.6897 -7.5898 H 0 0 0 0 0 0 3.7706 -7.9014 -5.9079 H 0 0 0 0 0 0 1.4323 -3.3468 -5.6466 H 0 0 0 0 0 0 -0.6437 -2.2619 -4.9095 H 0 0 0 0 0 0 -2.5848 -6.1351 -4.7446 H 0 0 0 0 0 0 -0.5268 -7.1984 -5.4777 H 0 0 0 0 0 0 -2.7730 -2.4305 -4.0826 H 0 0 0 0 0 0 -6.1907 -2.9948 -3.9633 H 0 0 0 0 0 0 -4.9308 -1.7788 -3.9394 H 0 0 0 0 0 0 -1.8730 -2.5725 -0.3017 H 0 0 0 0 0 0 -1.9839 -0.9406 0.3154 H 0 0 0 0 0 0 -0.2237 -3.2921 -1.9230 H 0 0 0 0 0 0 2.0250 -2.9313 -2.8958 H 0 0 0 0 0 0 3.1212 -0.7020 -2.7126 H 0 0 0 0 0 0 1.9544 1.1625 -1.5497 H 0 0 0 0 0 0 -7.1684 -5.1993 -1.1662 H 0 0 0 0 0 0 -6.7122 -4.8506 -2.7782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01923316 > -42.834 > 8.90125e-05 > 1 > ZINC01923316-546 $$$$ ZINC01923474 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.9965 7.0088 4.8055 C 0 0 0 0 0 0 7.2429 7.6610 4.6319 O 0 0 0 0 0 0 8.0316 7.2960 3.6177 C 0 0 0 0 0 0 7.7870 6.3924 2.8135 O 0 0 0 0 0 0 9.3153 8.1243 3.5420 C 0 0 0 0 0 0 10.1661 7.9094 1.9457 S 0 0 0 0 0 0 8.9211 8.6277 0.9252 C 0 0 0 0 0 0 8.3703 9.8193 1.1736 N 0 0 0 0 0 0 7.4768 10.0372 0.1482 N 0 0 0 0 0 0 7.5673 8.9556 -0.6178 C 0 0 0 0 0 0 8.4341 8.0240 -0.1771 N 0 0 0 0 0 0 8.7699 6.7275 -0.7470 C 0 0 0 0 0 0 7.5289 5.8469 -0.8658 C 0 0 0 0 0 0 7.0650 5.6454 -1.9858 O 0 0 0 0 0 0 7.0081 5.3740 0.2799 N 0 0 0 0 0 0 5.8725 4.5434 0.4833 C 0 0 0 0 0 0 5.7483 3.9262 1.7461 C 0 0 0 0 0 0 4.6426 3.1059 2.0392 C 0 0 0 0 0 0 3.6360 2.9020 1.0763 C 0 0 0 0 0 0 3.7525 3.5167 -0.1872 C 0 0 0 0 0 0 4.8587 4.3358 -0.4827 C 0 0 0 0 0 0 2.5903 2.1097 1.3736 N 0 0 0 0 0 0 1.2941 2.0967 1.0106 C 0 0 0 0 0 0 0.5968 0.8715 0.9872 C 0 0 0 0 0 0 -0.7632 0.8350 0.6215 C 0 0 0 0 0 0 -1.4354 2.0251 0.2824 C 0 0 0 0 0 0 -0.7454 3.2522 0.3115 C 0 0 0 0 0 0 0.6145 3.2883 0.6766 C 0 0 0 0 0 0 6.8426 8.7753 -1.7779 N 0 0 0 0 0 0 6.1361 5.9405 4.9765 H 0 0 0 0 0 0 5.4744 7.4266 5.6661 H 0 0 0 0 0 0 5.3635 7.1399 3.9265 H 0 0 0 0 0 0 9.9815 7.8180 4.3476 H 0 0 0 0 0 0 9.0798 9.1780 3.6943 H 0 0 0 0 0 0 9.5210 6.2220 -0.1419 H 0 0 0 0 0 0 9.2067 6.8890 -1.7330 H 0 0 0 0 0 0 7.4959 5.6387 1.1306 H 0 0 0 0 0 0 6.5044 4.0732 2.5031 H 0 0 0 0 0 0 4.5708 2.6444 3.0127 H 0 0 0 0 0 0 2.9947 3.3617 -0.9412 H 0 0 0 0 0 0 4.8981 4.7972 -1.4571 H 0 0 0 0 0 0 2.8295 1.3570 2.0011 H 0 0 0 0 0 0 1.0994 -0.0507 1.2393 H 0 0 0 0 0 0 -1.2898 -0.1077 0.5999 H 0 0 0 0 0 0 -2.4785 1.9971 0.0016 H 0 0 0 0 0 0 -1.2578 4.1679 0.0559 H 0 0 0 0 0 0 1.1304 4.2369 0.7039 H 0 0 0 0 0 0 6.8125 7.8803 -2.2536 H 0 0 0 0 0 0 6.1432 9.4548 -2.0355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01923474 > -73.4884 > 0.000131698 > 1 > ZINC01923474-547 $$$$ ZINC01923479 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1607 -2.5953 -1.5047 C 0 0 0 0 0 0 -0.6221 -1.9844 -0.3120 O 0 0 0 0 0 0 0.1016 -1.0069 0.2399 C 0 0 0 0 0 0 1.1842 -0.5941 -0.1855 O 0 0 0 0 0 0 -0.5523 -0.4286 1.4962 C 0 0 0 0 0 0 0.2443 1.1218 2.0244 S 0 0 0 0 0 0 -0.1842 2.0912 0.6158 C 0 0 0 0 0 0 -1.4271 2.1684 0.1318 N 0 0 0 0 0 0 -1.3569 3.0346 -0.9370 N 0 0 0 0 0 0 -0.0794 3.3930 -1.0013 C 0 0 0 0 0 0 0.7137 2.8212 -0.0753 N 0 0 0 0 0 0 2.1461 2.9679 0.1371 C 0 0 0 0 0 0 2.9273 2.5708 -1.1126 C 0 0 0 0 0 0 3.4586 3.4617 -1.7712 O 0 0 0 0 0 0 2.9513 1.2628 -1.4240 N 0 0 0 0 0 0 3.5897 0.5995 -2.5080 C 0 0 0 0 0 0 3.6983 -0.8053 -2.4231 C 0 0 0 0 0 0 4.2984 -1.5430 -3.4612 C 0 0 0 0 0 0 4.7894 -0.8871 -4.6049 C 0 0 0 0 0 0 4.6857 0.5163 -4.6981 C 0 0 0 0 0 0 4.0850 1.2561 -3.6613 C 0 0 0 0 0 0 5.3753 -1.6263 -5.6005 O 0 0 0 0 0 0 4.8853 -1.4864 -6.8738 C 0 0 0 0 0 0 3.5280 -1.7431 -7.1653 C 0 0 0 0 0 0 3.0469 -1.5984 -8.4815 C 0 0 0 0 0 0 3.9221 -1.2023 -9.5117 C 0 0 0 0 0 0 5.2787 -0.9532 -9.2253 C 0 0 0 0 0 0 5.7587 -1.0977 -7.9087 C 0 0 0 0 0 0 0.4218 4.2793 -1.9325 N 0 0 0 0 0 0 -0.0667 -1.8610 -2.3061 H 0 0 0 0 0 0 0.8106 -3.0671 -1.3502 H 0 0 0 0 0 0 -0.8650 -3.3622 -1.8267 H 0 0 0 0 0 0 -0.4810 -1.1602 2.3002 H 0 0 0 0 0 0 -1.6116 -0.2518 1.3074 H 0 0 0 0 0 0 2.3506 4.0092 0.3878 H 0 0 0 0 0 0 2.4758 2.3640 0.9812 H 0 0 0 0 0 0 2.4457 0.6493 -0.7920 H 0 0 0 0 0 0 3.3275 -1.3314 -1.5556 H 0 0 0 0 0 0 4.3837 -2.6167 -3.3831 H 0 0 0 0 0 0 5.0629 1.0289 -5.5708 H 0 0 0 0 0 0 4.0122 2.3256 -3.7833 H 0 0 0 0 0 0 2.8557 -2.0479 -6.3769 H 0 0 0 0 0 0 2.0069 -1.7918 -8.7000 H 0 0 0 0 0 0 3.5536 -1.0914 -10.5215 H 0 0 0 0 0 0 5.9519 -0.6522 -10.0148 H 0 0 0 0 0 0 6.7991 -0.9084 -7.6882 H 0 0 0 0 0 0 1.4189 4.4159 -2.0565 H 0 0 0 0 0 0 -0.1830 4.6285 -2.6602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01923479 > -60.8532 > 6.11303e-05 > 1 > ZINC01923479-548 $$$$ ZINC01923553 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.5175 7.7859 6.0257 C 0 0 0 0 0 0 6.2512 7.1447 4.8455 C 0 0 0 0 0 0 7.4842 7.8146 4.6430 O 0 0 0 0 0 0 8.2720 7.4397 3.6299 C 0 0 0 0 0 0 8.0388 6.5121 2.8503 O 0 0 0 0 0 0 9.5368 8.2922 3.5191 C 0 0 0 0 0 0 10.3409 8.0955 1.8967 S 0 0 0 0 0 0 9.0513 8.7947 0.9194 C 0 0 0 0 0 0 8.5026 9.9847 1.1792 N 0 0 0 0 0 0 7.5690 10.1886 0.1873 N 0 0 0 0 0 0 7.6369 9.1012 -0.5727 C 0 0 0 0 0 0 8.5251 8.1778 -0.1576 N 0 0 0 0 0 0 8.8463 6.8777 -0.7285 C 0 0 0 0 0 0 7.6043 5.9932 -0.8011 C 0 0 0 0 0 0 7.0973 5.7928 -1.9024 O 0 0 0 0 0 0 7.1306 5.5161 0.3630 N 0 0 0 0 0 0 6.0002 4.6906 0.6115 C 0 0 0 0 0 0 5.9229 4.0752 1.8788 C 0 0 0 0 0 0 4.8252 3.2616 2.2167 C 0 0 0 0 0 0 3.7800 3.0626 1.2949 C 0 0 0 0 0 0 3.8498 3.6750 0.0269 C 0 0 0 0 0 0 4.9480 4.4875 -0.3135 C 0 0 0 0 0 0 2.7422 2.2770 1.6346 N 0 0 0 0 0 0 1.4317 2.2739 1.3266 C 0 0 0 0 0 0 0.7243 1.0544 1.3348 C 0 0 0 0 0 0 -0.6501 1.0284 1.0268 C 0 0 0 0 0 0 -1.3265 2.2233 0.7142 C 0 0 0 0 0 0 -0.6261 3.4449 0.7120 C 0 0 0 0 0 0 0.7482 3.4705 1.0194 C 0 0 0 0 0 0 6.8697 8.9080 -1.7031 N 0 0 0 0 0 0 4.5629 7.2907 6.2036 H 0 0 0 0 0 0 6.1068 7.7157 6.9401 H 0 0 0 0 0 0 5.3159 8.8403 5.8349 H 0 0 0 0 0 0 5.6401 7.2105 3.9437 H 0 0 0 0 0 0 6.4316 6.0869 5.0428 H 0 0 0 0 0 0 10.2325 7.9961 4.3033 H 0 0 0 0 0 0 9.2866 9.3411 3.6813 H 0 0 0 0 0 0 9.6176 6.3789 -0.1436 H 0 0 0 0 0 0 9.2509 7.0329 -1.7291 H 0 0 0 0 0 0 7.6547 5.7761 1.1935 H 0 0 0 0 0 0 6.7093 4.2185 2.6052 H 0 0 0 0 0 0 4.7895 2.8016 3.1930 H 0 0 0 0 0 0 3.0617 3.5235 -0.6962 H 0 0 0 0 0 0 4.9513 4.9476 -1.2892 H 0 0 0 0 0 0 3.0020 1.5223 2.2515 H 0 0 0 0 0 0 1.2297 0.1286 1.5672 H 0 0 0 0 0 0 -1.1847 0.0899 1.0292 H 0 0 0 0 0 0 -2.3807 2.2033 0.4777 H 0 0 0 0 0 0 -1.1415 4.3643 0.4765 H 0 0 0 0 0 0 1.2723 4.4150 1.0232 H 0 0 0 0 0 0 6.8262 8.0084 -2.1695 H 0 0 0 0 0 0 6.1571 9.5815 -1.9390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01923553 > -73.3631 > 0.000110287 > 1 > ZINC01923553-549 $$$$ ZINC01923563 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.2166 8.0766 -2.1726 C 0 0 0 0 0 0 3.0901 6.5938 -1.8153 C 0 0 0 0 0 0 2.7763 6.4710 -0.4388 O 0 0 0 0 0 0 2.5942 5.2545 0.0863 C 0 0 0 0 0 0 2.7055 4.1882 -0.5261 O 0 0 0 0 0 0 2.2265 5.3084 1.5705 C 0 0 0 0 0 0 1.6844 3.6877 2.2002 S 0 0 0 0 0 0 0.2430 3.5232 1.1988 C 0 0 0 0 0 0 -0.6809 4.4814 1.0829 N 0 0 0 0 0 0 -1.6462 3.9672 0.2456 N 0 0 0 0 0 0 -1.2118 2.7518 -0.0694 C 0 0 0 0 0 0 -0.0247 2.4196 0.4731 N 0 0 0 0 0 0 0.7490 1.1938 0.3390 C 0 0 0 0 0 0 1.0705 0.9011 -1.1238 C 0 0 0 0 0 0 0.4278 0.0222 -1.6947 O 0 0 0 0 0 0 2.0044 1.6685 -1.7129 N 0 0 0 0 0 0 2.5132 1.5869 -3.0384 C 0 0 0 0 0 0 3.1428 2.7344 -3.5664 C 0 0 0 0 0 0 3.6878 2.7196 -4.8645 C 0 0 0 0 0 0 3.6230 1.5524 -5.6478 C 0 0 0 0 0 0 3.0002 0.3998 -5.1259 C 0 0 0 0 0 0 2.4553 0.4124 -3.8275 C 0 0 0 0 0 0 4.1545 1.5641 -6.9119 O 0 0 0 0 0 0 5.0935 0.6129 -7.2184 C 0 0 0 0 0 0 6.2885 0.5022 -6.4750 C 0 0 0 0 0 0 7.2427 -0.4784 -6.8106 C 0 0 0 0 0 0 7.0081 -1.3480 -7.8937 C 0 0 0 0 0 0 5.8201 -1.2347 -8.6421 C 0 0 0 0 0 0 4.8663 -0.2540 -8.3056 C 0 0 0 0 0 0 -1.9026 1.8791 -0.8842 N 0 0 0 0 0 0 3.4569 8.2021 -3.2284 H 0 0 0 0 0 0 2.2845 8.6074 -1.9771 H 0 0 0 0 0 0 4.0048 8.5552 -1.5909 H 0 0 0 0 0 0 4.0243 6.0730 -2.0310 H 0 0 0 0 0 0 2.3076 6.1285 -2.4170 H 0 0 0 0 0 0 1.4353 6.0432 1.7217 H 0 0 0 0 0 0 3.0947 5.6413 2.1381 H 0 0 0 0 0 0 1.6740 1.2558 0.9101 H 0 0 0 0 0 0 0.1664 0.3741 0.7605 H 0 0 0 0 0 0 2.3445 2.4546 -1.1668 H 0 0 0 0 0 0 3.2080 3.6407 -2.9843 H 0 0 0 0 0 0 4.1601 3.6048 -5.2637 H 0 0 0 0 0 0 2.9443 -0.5002 -5.7206 H 0 0 0 0 0 0 2.0024 -0.4948 -3.4565 H 0 0 0 0 0 0 6.4706 1.1689 -5.6450 H 0 0 0 0 0 0 8.1543 -0.5624 -6.2372 H 0 0 0 0 0 0 7.7399 -2.1001 -8.1517 H 0 0 0 0 0 0 5.6399 -1.8988 -9.4750 H 0 0 0 0 0 0 3.9557 -0.1651 -8.8798 H 0 0 0 0 0 0 -1.4657 1.0384 -1.2481 H 0 0 0 0 0 0 -2.7396 2.1958 -1.3492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01923563 > -60.7669 > 7.36522e-05 > 1 > ZINC01923563-550 $$$$ ZINC01947018 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.0881 4.1650 2.5977 C 0 0 0 0 0 0 -3.6175 3.0002 1.7770 C 0 0 0 0 0 0 -4.9743 2.6327 1.9058 C 0 0 0 0 0 0 -5.4969 1.5593 1.1620 C 0 0 0 0 0 0 -4.6653 0.8488 0.2798 C 0 0 0 0 0 0 -3.3113 1.2080 0.1435 C 0 0 0 0 0 0 -2.7709 2.2790 0.8974 C 0 0 0 0 0 0 -1.4156 2.6967 0.7803 N 0 0 0 0 0 0 -0.3450 2.0121 0.3442 C 0 0 0 0 0 0 -0.3693 0.8437 -0.0382 O 0 0 0 0 0 0 0.9741 2.7813 0.3630 C 0 0 0 0 0 0 2.1797 1.9231 -0.0731 C 0 0 0 0 0 0 3.5001 2.6849 -0.0168 C 0 0 0 0 0 0 3.5460 3.8556 0.3624 O 0 0 0 0 0 0 4.5970 2.0218 -0.3966 N 0 0 0 0 0 0 5.8343 2.6548 -0.3883 N 0 0 0 0 0 0 6.9639 2.1188 -0.9888 C 0 0 0 0 0 0 6.9889 0.9284 -1.6173 C 0 0 0 0 0 0 8.1564 2.9879 -0.9501 C 0 0 0 0 0 0 8.8314 3.2926 -2.1526 C 0 0 0 0 0 0 9.9706 4.1204 -2.1495 C 0 0 0 0 0 0 10.4526 4.6510 -0.9397 C 0 0 0 0 0 0 9.7944 4.3483 0.2687 C 0 0 0 0 0 0 8.6556 3.5186 0.2663 C 0 0 0 0 0 0 8.0516 3.2229 1.4547 O 0 0 0 0 0 0 11.5566 5.4521 -0.9503 O 0 0 0 0 0 0 -7.1564 1.1211 1.3283 Cl 0 0 0 0 0 0 -2.7576 4.9739 1.9457 H 0 0 0 0 0 0 -3.8552 4.5651 3.2616 H 0 0 0 0 0 0 -2.2486 3.8468 3.2170 H 0 0 0 0 0 0 -5.6272 3.1712 2.5768 H 0 0 0 0 0 0 -5.0667 0.0285 -0.2965 H 0 0 0 0 0 0 -2.7072 0.6490 -0.5551 H 0 0 0 0 0 0 -1.2200 3.6212 1.1277 H 0 0 0 0 0 0 0.8809 3.6477 -0.2934 H 0 0 0 0 0 0 1.1388 3.1621 1.3720 H 0 0 0 0 0 0 2.2612 1.0439 0.5676 H 0 0 0 0 0 0 2.0291 1.5621 -1.0914 H 0 0 0 0 0 0 4.5844 1.0655 -0.7185 H 0 0 0 0 0 0 5.8057 3.6385 -0.1235 H 0 0 0 0 0 0 7.8968 0.5721 -2.0838 H 0 0 0 0 0 0 6.1263 0.2840 -1.6848 H 0 0 0 0 0 0 8.4683 2.8980 -3.0899 H 0 0 0 0 0 0 10.4746 4.3503 -3.0772 H 0 0 0 0 0 0 10.1559 4.7416 1.2070 H 0 0 0 0 0 0 7.3379 2.6114 1.3272 H 0 0 0 0 0 0 11.8082 5.7631 -0.0942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01947018 > -25.1142 > 6.67244e-05 > 1 > ZINC01947018-551 $$$$ ZINC01947869 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.0317 -4.3808 -1.7682 C 0 0 0 0 0 0 -1.9359 -4.5255 -0.7043 C 0 0 0 0 0 0 -0.7019 -3.8382 -1.0911 N 0 0 0 0 0 0 0.2453 -4.7235 -1.7726 C 0 0 0 0 0 0 1.2584 -5.3400 -0.7993 C 0 0 0 0 0 0 -0.4608 -2.5176 -0.8451 C 0 0 0 0 0 0 -1.4741 -1.6713 -0.3298 C 0 0 0 0 0 0 -1.2275 -0.3091 -0.0750 C 0 0 0 0 0 0 0.0431 0.2345 -0.3314 C 0 0 0 0 0 0 0.3491 1.6391 -0.0808 C 0 0 0 0 0 0 1.5782 2.1395 -0.3277 C 0 0 0 0 0 0 2.6286 1.2468 -0.8640 C 0 0 0 0 0 0 3.8393 1.6120 -1.1225 N 0 0 0 0 0 0 4.7190 0.6869 -1.5966 N 0 0 0 0 0 0 6.0043 0.9270 -1.9452 C 0 0 0 0 0 0 6.9822 -0.3390 -2.3965 S 0 0 0 0 0 0 6.3133 2.2483 -1.8404 N 0 0 0 0 0 0 7.5384 2.9246 -2.0817 C 0 0 0 0 0 0 7.9228 3.9323 -1.1733 C 0 0 0 0 0 0 9.1035 4.6705 -1.3840 C 0 0 0 0 0 0 9.9039 4.4176 -2.5163 C 0 0 0 0 0 0 9.5096 3.4305 -3.4419 C 0 0 0 0 0 0 8.3285 2.6933 -3.2310 C 0 0 0 0 0 0 11.1737 5.2106 -2.7449 C 0 0 0 0 0 0 2.3365 -0.0934 -1.1082 O 0 0 0 0 0 0 1.0718 -0.5826 -0.8436 C 0 0 0 0 0 0 0.8117 -1.9445 -1.0957 C 0 0 0 0 0 0 1.9603 3.5441 -0.1048 C 0 0 0 0 0 0 2.8354 4.1906 -0.6698 O 0 0 0 0 0 0 1.2179 4.1560 0.8144 N 0 0 0 0 0 0 -3.2893 -3.3369 -1.9452 H 0 0 0 0 0 0 -2.7147 -4.8086 -2.7195 H 0 0 0 0 0 0 -3.9399 -4.8987 -1.4599 H 0 0 0 0 0 0 -1.7326 -5.5854 -0.5421 H 0 0 0 0 0 0 -2.2875 -4.1606 0.2611 H 0 0 0 0 0 0 -0.2961 -5.5241 -2.2794 H 0 0 0 0 0 0 0.7583 -4.1881 -2.5722 H 0 0 0 0 0 0 1.9528 -5.9931 -1.3279 H 0 0 0 0 0 0 1.8459 -4.5778 -0.2882 H 0 0 0 0 0 0 0.7581 -5.9379 -0.0374 H 0 0 0 0 0 0 -2.4653 -2.0442 -0.1260 H 0 0 0 0 0 0 -2.0207 0.3115 0.3147 H 0 0 0 0 0 0 -0.4550 2.2591 0.2856 H 0 0 0 0 0 0 4.3712 -0.2607 -1.6632 H 0 0 0 0 0 0 5.5712 2.8111 -1.4457 H 0 0 0 0 0 0 7.3169 4.1400 -0.3035 H 0 0 0 0 0 0 9.3891 5.4321 -0.6732 H 0 0 0 0 0 0 10.1067 3.2345 -4.3205 H 0 0 0 0 0 0 8.0344 1.9535 -3.9608 H 0 0 0 0 0 0 10.9603 6.0988 -3.3399 H 0 0 0 0 0 0 11.6116 5.5270 -1.7978 H 0 0 0 0 0 0 11.9155 4.6117 -3.2741 H 0 0 0 0 0 0 1.6235 -2.5400 -1.4810 H 0 0 0 0 0 0 0.5084 3.6576 1.3229 H 0 0 0 0 0 0 1.4215 5.1251 1.0027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 27 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 26 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC01947869 > -8.97834 > 7.83833e-05 > 1 > ZINC01947869-552 $$$$ ZINC01952475 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.3689 4.1646 1.7786 C 0 0 0 0 0 0 -2.0638 4.3171 1.0252 C 0 0 0 0 0 0 -1.4641 3.1984 0.4130 C 0 0 0 0 0 0 -0.2605 3.3467 -0.3016 C 0 0 0 0 0 0 0.3519 4.6114 -0.3997 C 0 0 0 0 0 0 -0.2331 5.7382 0.2259 C 0 0 0 0 0 0 -1.4508 5.5830 0.9236 C 0 0 0 0 0 0 0.3989 7.0970 0.1257 C 0 0 0 0 0 0 -0.2983 8.1088 0.0909 O 0 0 0 0 0 0 1.7383 7.0836 0.1921 N 0 0 0 0 0 0 2.6398 8.1662 0.0806 C 0 0 0 0 0 0 2.3146 9.3557 -0.4421 N 0 0 0 0 0 0 3.3891 10.2298 -0.4549 N 0 0 0 0 0 0 4.4947 9.6841 0.0699 C 0 0 0 0 0 0 4.3164 8.0080 0.5793 S 0 0 0 0 0 0 5.7681 10.4526 0.2250 C 0 0 0 0 0 0 5.7302 11.2112 1.5550 C 0 0 0 0 0 0 6.6922 11.1373 2.3184 O 0 0 0 0 0 0 4.6331 11.9429 1.8159 N 0 0 0 0 0 0 4.4340 12.6430 2.9564 N 0 0 0 0 0 0 3.2873 13.2056 3.0997 C 0 0 0 0 0 0 2.9426 13.9945 4.2930 C 0 0 0 0 0 0 3.8704 14.1947 5.3412 C 0 0 0 0 0 0 3.5122 14.9539 6.4705 C 0 0 0 0 0 0 2.2262 15.5144 6.5559 C 0 0 0 0 0 0 1.2842 15.3286 5.5261 C 0 0 0 0 0 0 1.6528 14.5636 4.3916 C 0 0 0 0 0 0 0.0500 15.9191 5.7070 O 0 0 0 0 0 0 -0.9302 15.7419 4.6944 C 0 0 0 0 0 0 1.8661 16.2501 7.6417 O 0 0 0 0 0 0 -3.4326 4.8838 2.5958 H 0 0 0 0 0 0 -4.2114 4.3327 1.1074 H 0 0 0 0 0 0 -3.4610 3.1646 2.2031 H 0 0 0 0 0 0 -1.9303 2.2257 0.4792 H 0 0 0 0 0 0 0.1871 2.4889 -0.7827 H 0 0 0 0 0 0 1.2620 4.7066 -0.9738 H 0 0 0 0 0 0 -1.9140 6.4462 1.3825 H 0 0 0 0 0 0 2.1464 6.1826 0.3708 H 0 0 0 0 0 0 6.6159 9.7676 0.2068 H 0 0 0 0 0 0 5.8855 11.1541 -0.6010 H 0 0 0 0 0 0 3.8662 11.9358 1.1544 H 0 0 0 0 0 0 2.5274 13.1045 2.3223 H 0 0 0 0 0 0 4.8625 13.7680 5.2867 H 0 0 0 0 0 0 4.2224 15.1060 7.2701 H 0 0 0 0 0 0 0.9548 14.4018 3.5849 H 0 0 0 0 0 0 -1.8450 16.2590 4.9842 H 0 0 0 0 0 0 -0.6017 16.1629 3.7432 H 0 0 0 0 0 0 -1.1772 14.6881 4.5581 H 0 0 0 0 0 0 0.9723 16.5427 7.5244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01952475 > -8.18519 > 9.48468e-05 > 1 > ZINC01952475-553 $$$$ ZINC01953649 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8354 -8.8146 4.5640 C 0 0 0 0 0 0 0.8590 -8.9704 5.5837 O 0 0 0 0 0 0 -0.3424 -8.3066 5.4389 C 0 0 0 0 0 0 -0.6814 -7.4857 4.3346 C 0 0 0 0 0 0 -1.9383 -6.8430 4.2723 C 0 0 0 0 0 0 -2.8630 -7.0252 5.3265 C 0 0 0 0 0 0 -2.5341 -7.8396 6.4259 C 0 0 0 0 0 0 -1.2806 -8.4731 6.4754 C 0 0 0 0 0 0 -0.9491 -9.2627 7.5321 O 0 0 0 0 0 0 -2.2530 -5.9977 3.1096 C 0 0 0 0 0 0 -3.3678 -5.3674 3.0007 N 0 0 0 0 0 0 -3.5417 -4.6207 1.8860 N 0 0 0 0 0 0 -4.5992 -3.8209 1.6646 C 0 0 0 0 0 0 -5.5459 -3.7185 2.4437 O 0 0 0 0 0 0 -4.6118 -3.0190 0.3598 C 0 0 0 0 0 0 -3.3007 -2.3150 0.2123 C 0 0 0 0 0 0 -2.2327 -2.9011 -0.3460 N 0 0 0 0 0 0 -1.1123 -2.0870 -0.3189 N 0 0 0 0 0 0 -1.3662 -0.9004 0.2479 C 0 0 0 0 0 0 -3.0251 -0.6698 0.7764 S 0 0 0 0 0 0 -0.4054 0.1271 0.3840 N 0 0 0 0 0 0 0.9300 0.0432 0.2944 C 0 0 0 0 0 0 1.5716 -1.0026 0.2215 O 0 0 0 0 0 0 1.6380 1.3610 0.4314 C 0 0 0 0 0 0 1.1069 2.5407 -0.1438 C 0 0 0 0 0 0 1.7899 3.7662 -0.0126 C 0 0 0 0 0 0 3.0117 3.8218 0.6846 C 0 0 0 0 0 0 3.5559 2.6500 1.2434 C 0 0 0 0 0 0 2.8741 1.4244 1.1119 C 0 0 0 0 0 0 1.4726 -9.1853 3.6043 H 0 0 0 0 0 0 2.1391 -7.7722 4.4581 H 0 0 0 0 0 0 2.7233 -9.3907 4.8244 H 0 0 0 0 0 0 0.0147 -7.3368 3.5238 H 0 0 0 0 0 0 -3.8302 -6.5425 5.2996 H 0 0 0 0 0 0 -3.2419 -7.9779 7.2302 H 0 0 0 0 0 0 -0.0745 -9.6005 7.3932 H 0 0 0 0 0 0 -1.4984 -5.9141 2.3250 H 0 0 0 0 0 0 -2.7841 -4.6350 1.2140 H 0 0 0 0 0 0 -5.4216 -2.2894 0.3745 H 0 0 0 0 0 0 -4.7762 -3.6862 -0.4863 H 0 0 0 0 0 0 -0.7620 1.0420 0.5987 H 0 0 0 0 0 0 0.1836 2.5164 -0.7043 H 0 0 0 0 0 0 1.3823 4.6641 -0.4547 H 0 0 0 0 0 0 3.5375 4.7608 0.7819 H 0 0 0 0 0 0 4.4995 2.6886 1.7688 H 0 0 0 0 0 0 3.3013 0.5256 1.5358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01953649 > -6.09731 > 8.92227e-05 > 1 > ZINC01953649-554 $$$$ ZINC01953668 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2377 -5.1102 -0.8067 C 0 0 0 0 0 0 1.9030 -3.6390 -0.6737 C 0 0 0 0 0 0 2.5688 -2.6878 -1.4725 C 0 0 0 0 0 0 2.2630 -1.3190 -1.3442 C 0 0 0 0 0 0 1.2823 -0.8863 -0.4254 C 0 0 0 0 0 0 0.6316 -1.8440 0.3886 C 0 0 0 0 0 0 0.9381 -3.2132 0.2610 C 0 0 0 0 0 0 0.9752 0.5785 -0.2988 C 0 0 0 0 0 0 1.8530 1.4183 -0.4852 O 0 0 0 0 0 0 -0.3206 0.8493 -0.0837 N 0 0 0 0 0 0 -0.9396 2.1018 0.1298 C 0 0 0 0 0 0 -0.2738 3.2167 0.4581 N 0 0 0 0 0 0 -1.1222 4.2975 0.6334 N 0 0 0 0 0 0 -2.4054 3.9761 0.4208 C 0 0 0 0 0 0 -2.6840 2.2814 0.0320 S 0 0 0 0 0 0 -3.5041 4.9877 0.4931 C 0 0 0 0 0 0 -3.6271 5.6848 -0.8650 C 0 0 0 0 0 0 -4.7327 5.7881 -1.3948 O 0 0 0 0 0 0 -2.5032 6.1738 -1.4166 N 0 0 0 0 0 0 -2.4591 6.7929 -2.6178 N 0 0 0 0 0 0 -1.3029 7.1351 -3.0641 C 0 0 0 0 0 0 -1.1082 7.8167 -4.3620 C 0 0 0 0 0 0 0.2192 8.1348 -4.7296 C 0 0 0 0 0 0 0.4983 8.7842 -5.9472 C 0 0 0 0 0 0 -0.5497 9.1260 -6.8182 C 0 0 0 0 0 0 -1.8779 8.8162 -6.4685 C 0 0 0 0 0 0 -2.1653 8.1659 -5.2511 C 0 0 0 0 0 0 -3.4778 7.8953 -4.9776 O 0 0 0 0 0 0 -0.2665 9.7550 -7.9946 O 0 0 0 0 0 0 3.0572 -5.3710 -0.1366 H 0 0 0 0 0 0 1.3772 -5.7312 -0.5560 H 0 0 0 0 0 0 2.5389 -5.3500 -1.8269 H 0 0 0 0 0 0 3.3209 -3.0011 -2.1826 H 0 0 0 0 0 0 2.7844 -0.5946 -1.9551 H 0 0 0 0 0 0 -0.0936 -1.5402 1.1293 H 0 0 0 0 0 0 0.4368 -3.9349 0.8903 H 0 0 0 0 0 0 -0.9301 0.0502 -0.1011 H 0 0 0 0 0 0 -4.4420 4.4947 0.7490 H 0 0 0 0 0 0 -3.2874 5.7206 1.2703 H 0 0 0 0 0 0 -1.6165 6.0328 -0.9462 H 0 0 0 0 0 0 -0.4105 6.9197 -2.4731 H 0 0 0 0 0 0 1.0430 7.8823 -4.0780 H 0 0 0 0 0 0 1.5185 9.0205 -6.2140 H 0 0 0 0 0 0 -2.6933 9.0727 -7.1286 H 0 0 0 0 0 0 -3.5796 7.4538 -4.1387 H 0 0 0 0 0 0 -1.0303 9.9465 -8.5174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01953668 > 2.66895 > 9.33934e-05 > 1 > ZINC01953668-555 $$$$ ZINC01953670 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3057 -4.9974 -0.9542 C 0 0 0 0 0 0 1.9526 -3.5368 -0.7643 C 0 0 0 0 0 0 2.6633 -2.5413 -1.4643 C 0 0 0 0 0 0 2.3401 -1.1826 -1.2826 C 0 0 0 0 0 0 1.2977 -0.8038 -0.4091 C 0 0 0 0 0 0 0.6012 -1.8067 0.3067 C 0 0 0 0 0 0 0.9249 -3.1658 0.1258 C 0 0 0 0 0 0 0.9730 0.6511 -0.2240 C 0 0 0 0 0 0 1.8569 1.5012 -0.3017 O 0 0 0 0 0 0 -0.3361 0.9049 -0.0811 N 0 0 0 0 0 0 -0.9816 2.1402 0.1548 C 0 0 0 0 0 0 -0.3450 3.2585 0.5261 N 0 0 0 0 0 0 -1.2181 4.3181 0.7116 N 0 0 0 0 0 0 -2.4901 3.9772 0.4663 C 0 0 0 0 0 0 -2.7264 2.2899 0.0217 S 0 0 0 0 0 0 -3.6111 4.9621 0.5526 C 0 0 0 0 0 0 -3.7619 5.6595 -0.8018 C 0 0 0 0 0 0 -4.8697 5.7051 -1.3357 O 0 0 0 0 0 0 -2.6592 6.2094 -1.3392 N 0 0 0 0 0 0 -2.6328 6.8495 -2.5309 N 0 0 0 0 0 0 -1.4891 7.2610 -2.9492 C 0 0 0 0 0 0 -1.3356 7.9711 -4.2280 C 0 0 0 0 0 0 -2.4451 8.2399 -5.0670 C 0 0 0 0 0 0 -2.2734 8.9229 -6.2885 C 0 0 0 0 0 0 -0.9869 9.3415 -6.6768 C 0 0 0 0 0 0 0.1145 9.0769 -5.8482 C 0 0 0 0 0 0 -0.0498 8.3958 -4.6290 C 0 0 0 0 0 0 1.3332 9.5030 -6.2704 O 0 0 0 0 0 0 -0.7710 10.0065 -7.8504 O 0 0 0 0 0 0 3.0811 -5.2914 -0.2464 H 0 0 0 0 0 0 1.4350 -5.6341 -0.7949 H 0 0 0 0 0 0 2.6751 -5.1803 -1.9637 H 0 0 0 0 0 0 3.4630 -2.8127 -2.1387 H 0 0 0 0 0 0 2.8958 -0.4240 -1.8171 H 0 0 0 0 0 0 -0.1735 -1.5460 1.0129 H 0 0 0 0 0 0 0.3881 -3.9224 0.6804 H 0 0 0 0 0 0 -0.9354 0.1034 -0.1739 H 0 0 0 0 0 0 -4.5346 4.4460 0.8153 H 0 0 0 0 0 0 -3.4050 5.6976 1.3302 H 0 0 0 0 0 0 -1.7711 6.1111 -0.8624 H 0 0 0 0 0 0 -0.5908 7.0878 -2.3533 H 0 0 0 0 0 0 -3.4372 7.9222 -4.7768 H 0 0 0 0 0 0 -3.1332 9.1171 -6.9122 H 0 0 0 0 0 0 0.8149 8.2045 -4.0103 H 0 0 0 0 0 0 1.1788 9.9259 -7.1079 H 0 0 0 0 0 0 -1.5619 10.1451 -8.3494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01953670 > -20.0626 > 8.30926e-05 > 1 > ZINC01953670-556 $$$$ ZINC01953699 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4030 -6.0158 -0.2248 C 0 0 0 0 0 0 2.0237 -5.0325 -1.0397 O 0 0 0 0 0 0 1.6908 -3.7118 -0.8346 C 0 0 0 0 0 0 2.3460 -2.7575 -1.6367 C 0 0 0 0 0 0 2.0690 -1.3838 -1.4968 C 0 0 0 0 0 0 1.1167 -0.9383 -0.5563 C 0 0 0 0 0 0 0.4680 -1.8904 0.2641 C 0 0 0 0 0 0 0.7482 -3.2647 0.1241 C 0 0 0 0 0 0 0.8395 0.5313 -0.4137 C 0 0 0 0 0 0 1.7312 1.3542 -0.6072 O 0 0 0 0 0 0 -0.4470 0.8267 -0.1763 N 0 0 0 0 0 0 -1.0346 2.0906 0.0585 C 0 0 0 0 0 0 -0.3399 3.1833 0.4008 N 0 0 0 0 0 0 -1.1606 4.2819 0.5969 N 0 0 0 0 0 0 -2.4523 3.9953 0.3866 C 0 0 0 0 0 0 -2.7746 2.3140 -0.0260 S 0 0 0 0 0 0 -3.5253 5.0324 0.4803 C 0 0 0 0 0 0 -3.6423 5.7477 -0.8686 C 0 0 0 0 0 0 -4.7486 5.8784 -1.3909 O 0 0 0 0 0 0 -2.5121 6.2211 -1.4209 N 0 0 0 0 0 0 -2.4629 6.8535 -2.6150 N 0 0 0 0 0 0 -1.3030 7.1790 -3.0642 C 0 0 0 0 0 0 -1.1029 7.8721 -4.3552 C 0 0 0 0 0 0 0.2280 8.1693 -4.7271 C 0 0 0 0 0 0 0.5123 8.8276 -5.9386 C 0 0 0 0 0 0 -0.5340 9.1996 -6.7992 C 0 0 0 0 0 0 -1.8658 8.9109 -6.4451 C 0 0 0 0 0 0 -2.1584 8.2518 -5.2337 C 0 0 0 0 0 0 -3.4742 8.0031 -4.9554 O 0 0 0 0 0 0 -0.2457 9.8370 -7.9698 O 0 0 0 0 0 0 0.3211 -6.0231 -0.3631 H 0 0 0 0 0 0 1.7770 -7.0011 -0.5027 H 0 0 0 0 0 0 1.6328 -5.8619 0.8304 H 0 0 0 0 0 0 3.0743 -3.0847 -2.3646 H 0 0 0 0 0 0 2.5911 -0.6674 -2.1163 H 0 0 0 0 0 0 -0.2370 -1.5784 1.0206 H 0 0 0 0 0 0 0.2320 -3.9577 0.7705 H 0 0 0 0 0 0 -1.0757 0.0427 -0.1940 H 0 0 0 0 0 0 -4.4729 4.5593 0.7386 H 0 0 0 0 0 0 -3.2844 5.7507 1.2640 H 0 0 0 0 0 0 -1.6256 6.0578 -0.9574 H 0 0 0 0 0 0 -0.4114 6.9399 -2.4812 H 0 0 0 0 0 0 1.0508 7.8935 -4.0836 H 0 0 0 0 0 0 1.5353 9.0477 -6.2089 H 0 0 0 0 0 0 -2.6800 9.1906 -7.0972 H 0 0 0 0 0 0 -3.5796 7.5537 -4.1211 H 0 0 0 0 0 0 -1.0087 10.0487 -8.4861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01953699 > 5.4097 > 0.000100861 > 1 > ZINC01953699-557 $$$$ ZINC01953702 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3831 -5.9484 -0.4196 C 0 0 0 0 0 0 2.0443 -4.9329 -1.1596 O 0 0 0 0 0 0 1.7058 -3.6210 -0.9114 C 0 0 0 0 0 0 2.4020 -2.6350 -1.6370 C 0 0 0 0 0 0 2.1227 -1.2676 -1.4487 C 0 0 0 0 0 0 1.1270 -0.8600 -0.5363 C 0 0 0 0 0 0 0.4364 -1.8447 0.2079 C 0 0 0 0 0 0 0.7191 -3.2126 0.0198 C 0 0 0 0 0 0 0.8477 0.6033 -0.3412 C 0 0 0 0 0 0 1.7517 1.4281 -0.4497 O 0 0 0 0 0 0 -0.4483 0.8935 -0.1537 N 0 0 0 0 0 0 -1.0482 2.1471 0.1057 C 0 0 0 0 0 0 -0.3675 3.2400 0.4739 N 0 0 0 0 0 0 -1.2011 4.3258 0.6874 N 0 0 0 0 0 0 -2.4886 4.0290 0.4667 C 0 0 0 0 0 0 -2.7897 2.3544 0.0130 S 0 0 0 0 0 0 -3.5745 5.0492 0.5857 C 0 0 0 0 0 0 -3.7353 5.7581 -0.7613 C 0 0 0 0 0 0 -4.8525 5.8359 -1.2715 O 0 0 0 0 0 0 -2.6299 6.2815 -1.3191 N 0 0 0 0 0 0 -2.6116 6.9274 -2.5079 N 0 0 0 0 0 0 -1.4667 7.3118 -2.9479 C 0 0 0 0 0 0 -1.3216 8.0249 -4.2261 C 0 0 0 0 0 0 -2.4408 8.3260 -5.0407 C 0 0 0 0 0 0 -2.2769 9.0114 -6.2621 C 0 0 0 0 0 0 -0.9884 9.3997 -6.6746 C 0 0 0 0 0 0 0.1226 9.1030 -5.8700 C 0 0 0 0 0 0 -0.0339 8.4195 -4.6512 C 0 0 0 0 0 0 1.3428 9.5008 -6.3149 O 0 0 0 0 0 0 -0.7799 10.0655 -7.8490 O 0 0 0 0 0 0 1.7676 -6.9222 -0.7229 H 0 0 0 0 0 0 1.5626 -5.8424 0.6511 H 0 0 0 0 0 0 0.3090 -5.9447 -0.6095 H 0 0 0 0 0 0 3.1640 -2.9327 -2.3428 H 0 0 0 0 0 0 2.6763 -0.5265 -2.0090 H 0 0 0 0 0 0 -0.3035 -1.5633 0.9428 H 0 0 0 0 0 0 0.1700 -3.9313 0.6084 H 0 0 0 0 0 0 -1.0752 0.1118 -0.2298 H 0 0 0 0 0 0 -4.5076 4.5617 0.8686 H 0 0 0 0 0 0 -3.3255 5.7733 1.3615 H 0 0 0 0 0 0 -1.7347 6.1572 -0.8619 H 0 0 0 0 0 0 -0.5609 7.1123 -2.3719 H 0 0 0 0 0 0 -3.4345 8.0318 -4.7318 H 0 0 0 0 0 0 -3.1441 9.2304 -6.8670 H 0 0 0 0 0 0 0.8382 8.2031 -4.0514 H 0 0 0 0 0 0 1.1822 9.9318 -7.1471 H 0 0 0 0 0 0 -1.5769 10.2263 -8.3313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC01953702 > -17.3383 > 0.000106058 > 1 > ZINC01953702-558 $$$$ ZINC01953706 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5491 -6.0334 -0.0238 C 0 0 0 0 0 0 2.1953 -5.0467 -0.8142 O 0 0 0 0 0 0 1.8235 -3.7311 -0.6459 C 0 0 0 0 0 0 2.5026 -2.7726 -1.4228 C 0 0 0 0 0 0 2.1892 -1.4037 -1.3171 C 0 0 0 0 0 0 1.1761 -0.9677 -0.4376 C 0 0 0 0 0 0 0.5025 -1.9236 0.3578 C 0 0 0 0 0 0 0.8192 -3.2930 0.2523 C 0 0 0 0 0 0 0.8603 0.4972 -0.3306 C 0 0 0 0 0 0 1.7441 1.3369 -0.4853 O 0 0 0 0 0 0 -0.4434 0.7672 -0.1688 N 0 0 0 0 0 0 -1.0701 2.0206 0.0157 C 0 0 0 0 0 0 -0.4188 3.1336 0.3776 N 0 0 0 0 0 0 -1.2726 4.2159 0.5126 N 0 0 0 0 0 0 -2.5447 3.8972 0.2382 C 0 0 0 0 0 0 -2.8076 2.2031 -0.1641 S 0 0 0 0 0 0 -3.6433 4.9112 0.2562 C 0 0 0 0 0 0 -3.7076 5.5946 -1.1126 C 0 0 0 0 0 0 -4.7887 5.6875 -1.6922 O 0 0 0 0 0 0 -2.5610 6.0817 -1.6170 N 0 0 0 0 0 0 -2.4606 6.6845 -2.8233 N 0 0 0 0 0 0 -1.2840 7.0216 -3.2171 C 0 0 0 0 0 0 -1.0181 7.6847 -4.5125 C 0 0 0 0 0 0 0.3290 7.9907 -4.8046 C 0 0 0 0 0 0 0.6791 8.6207 -6.0113 C 0 0 0 0 0 0 -0.3160 8.9544 -6.9456 C 0 0 0 0 0 0 -1.6757 8.6600 -6.6817 C 0 0 0 0 0 0 -2.0223 8.0252 -5.4648 C 0 0 0 0 0 0 -3.3459 7.7545 -5.2427 O 0 0 0 0 0 0 -2.7017 8.9598 -7.5553 O 0 0 0 0 0 0 -2.3862 9.5966 -8.7834 C 0 0 0 0 0 0 1.7147 -5.8628 1.0408 H 0 0 0 0 0 0 0.4772 -6.0651 -0.2236 H 0 0 0 0 0 0 1.9584 -7.0137 -0.2675 H 0 0 0 0 0 0 3.2775 -3.0927 -2.1042 H 0 0 0 0 0 0 2.7300 -0.6837 -1.9160 H 0 0 0 0 0 0 -0.2506 -1.6179 1.0693 H 0 0 0 0 0 0 0.2820 -3.9892 0.8779 H 0 0 0 0 0 0 -1.0534 -0.0304 -0.2106 H 0 0 0 0 0 0 -4.5921 4.4221 0.4775 H 0 0 0 0 0 0 -3.4576 5.6512 1.0346 H 0 0 0 0 0 0 -1.6972 5.9492 -1.1040 H 0 0 0 0 0 0 -0.4235 6.8143 -2.5778 H 0 0 0 0 0 0 1.1116 7.7428 -4.1016 H 0 0 0 0 0 0 1.7142 8.8487 -6.2219 H 0 0 0 0 0 0 -0.0100 9.4370 -7.8607 H 0 0 0 0 0 0 -3.4835 7.3263 -4.4048 H 0 0 0 0 0 0 -1.9230 10.5705 -8.6202 H 0 0 0 0 0 0 -1.7285 8.9785 -9.3958 H 0 0 0 0 0 0 -3.3042 9.7595 -9.3479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01953706 > 9.70823 > 6.05002e-05 > 1 > ZINC01953706-559 $$$$ ZINC01953714 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -13.5437 12.8371 -1.0060 C 0 0 0 0 0 0 -13.0438 11.8704 -0.0941 O 0 0 0 0 0 0 -11.6820 11.6714 -0.0374 C 0 0 0 0 0 0 -11.2140 10.7291 0.8988 C 0 0 0 0 0 0 -9.8375 10.4607 1.0269 C 0 0 0 0 0 0 -8.9001 11.1235 0.2072 C 0 0 0 0 0 0 -9.3625 12.0834 -0.7229 C 0 0 0 0 0 0 -10.7404 12.3524 -0.8480 C 0 0 0 0 0 0 -7.4346 10.8315 0.3630 C 0 0 0 0 0 0 -6.9731 10.5398 1.4636 O 0 0 0 0 0 0 -6.7519 10.8223 -0.7915 N 0 0 0 0 0 0 -5.3670 10.6322 -1.0025 C 0 0 0 0 0 0 -4.4483 10.6818 -0.0294 N 0 0 0 0 0 0 -3.1652 10.4844 -0.5136 N 0 0 0 0 0 0 -3.1474 10.2822 -1.8377 C 0 0 0 0 0 0 -4.7256 10.3610 -2.6148 S 0 0 0 0 0 0 -1.8843 9.9987 -2.5848 C 0 0 0 0 0 0 -1.6396 8.4879 -2.5834 C 0 0 0 0 0 0 -1.4275 7.9113 -3.6496 O 0 0 0 0 0 0 -1.6550 7.8621 -1.3938 N 0 0 0 0 0 0 -1.4680 6.5318 -1.2317 N 0 0 0 0 0 0 -1.5832 6.0665 -0.0389 C 0 0 0 0 0 0 -1.4015 4.6390 0.2653 C 0 0 0 0 0 0 -1.0871 3.6977 -0.7430 C 0 0 0 0 0 0 -0.9190 2.3368 -0.4197 C 0 0 0 0 0 0 -1.0631 1.9041 0.9122 C 0 0 0 0 0 0 -1.3761 2.8358 1.9212 C 0 0 0 0 0 0 -1.5444 4.1957 1.5981 C 0 0 0 0 0 0 -1.5184 2.4314 3.2155 O 0 0 0 0 0 0 -13.1555 13.8321 -0.7846 H 0 0 0 0 0 0 -13.3026 12.5747 -2.0369 H 0 0 0 0 0 0 -14.6296 12.8816 -0.9230 H 0 0 0 0 0 0 -11.9209 10.2103 1.5300 H 0 0 0 0 0 0 -9.4989 9.7404 1.7592 H 0 0 0 0 0 0 -8.6672 12.6365 -1.3373 H 0 0 0 0 0 0 -11.0508 13.0928 -1.5692 H 0 0 0 0 0 0 -7.3104 10.9481 -1.6175 H 0 0 0 0 0 0 -1.0464 10.5134 -2.1145 H 0 0 0 0 0 0 -1.9720 10.3652 -3.6077 H 0 0 0 0 0 0 -1.8645 8.3905 -0.5558 H 0 0 0 0 0 0 -1.8246 6.7344 0.7902 H 0 0 0 0 0 0 -0.9732 4.0149 -1.7708 H 0 0 0 0 0 0 -0.6790 1.6257 -1.1967 H 0 0 0 0 0 0 -0.9312 0.8578 1.1459 H 0 0 0 0 0 0 -1.7849 4.8968 2.3844 H 0 0 0 0 0 0 -1.3936 1.5037 3.3437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01953714 > -0.79228 > 0.000129602 > 1 > ZINC01953714-560 $$$$ ZINC01953717 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.3639 -5.9967 -0.3006 C 0 0 0 0 0 0 2.0306 -4.9945 -1.0535 O 0 0 0 0 0 0 1.6933 -3.6781 -0.8282 C 0 0 0 0 0 0 2.3939 -2.7052 -1.5671 C 0 0 0 0 0 0 2.1160 -1.3345 -1.4024 C 0 0 0 0 0 0 1.1175 -0.9104 -0.5007 C 0 0 0 0 0 0 0.4223 -1.8816 0.2567 C 0 0 0 0 0 0 0.7035 -3.2530 0.0922 C 0 0 0 0 0 0 0.8397 0.5563 -0.3307 C 0 0 0 0 0 0 1.7449 1.3783 -0.4512 O 0 0 0 0 0 0 -0.4564 0.8518 -0.1528 N 0 0 0 0 0 0 -1.0531 2.1110 0.0854 C 0 0 0 0 0 0 -0.3722 3.2002 0.4644 N 0 0 0 0 0 0 -1.2018 4.2936 0.6527 N 0 0 0 0 0 0 -2.4861 4.0063 0.4021 C 0 0 0 0 0 0 -2.7904 2.3311 -0.0473 S 0 0 0 0 0 0 -3.5655 5.0372 0.4847 C 0 0 0 0 0 0 -3.6786 5.7436 -0.8688 C 0 0 0 0 0 0 -4.7817 5.8457 -1.4044 O 0 0 0 0 0 0 -2.5482 6.2372 -1.4032 N 0 0 0 0 0 0 -2.4833 6.8704 -2.5971 N 0 0 0 0 0 0 -1.3162 7.2115 -3.0142 C 0 0 0 0 0 0 -1.1145 7.9064 -4.2954 C 0 0 0 0 0 0 -2.2012 8.2467 -5.1349 C 0 0 0 0 0 0 -1.9803 8.9124 -6.3567 C 0 0 0 0 0 0 -0.6690 9.2435 -6.7494 C 0 0 0 0 0 0 0.4175 8.9085 -5.9209 C 0 0 0 0 0 0 0.1961 8.2429 -4.6992 C 0 0 0 0 0 0 -0.4407 9.8874 -7.9282 O 0 0 0 0 0 0 1.7477 -6.9760 -0.5867 H 0 0 0 0 0 0 1.5386 -5.8742 0.7691 H 0 0 0 0 0 0 0.2906 -5.9939 -0.4955 H 0 0 0 0 0 0 3.1581 -3.0158 -2.2649 H 0 0 0 0 0 0 2.6731 -0.6037 -1.9727 H 0 0 0 0 0 0 -0.3201 -1.5871 0.9839 H 0 0 0 0 0 0 0.1509 -3.9611 0.6904 H 0 0 0 0 0 0 -1.0854 0.0711 -0.2222 H 0 0 0 0 0 0 -4.5114 4.5597 0.7405 H 0 0 0 0 0 0 -3.3333 5.7616 1.2654 H 0 0 0 0 0 0 -1.6679 6.0933 -0.9236 H 0 0 0 0 0 0 -0.4317 6.9863 -2.4152 H 0 0 0 0 0 0 -3.2131 7.9985 -4.8459 H 0 0 0 0 0 0 -2.8253 9.1622 -6.9810 H 0 0 0 0 0 0 1.4231 9.1626 -6.2236 H 0 0 0 0 0 0 1.0427 7.9931 -4.0763 H 0 0 0 0 0 0 -1.2253 10.0723 -8.4207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01953717 > -2.74623 > 0.000116583 > 1 > ZINC01953717-561 $$$$ ZINC01955538 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0000 -8.2508 8.8658 C 0 0 0 0 0 0 -2.3509 -7.5993 7.6553 O 0 0 0 0 0 0 -1.3584 -7.3371 6.7322 C 0 0 0 0 0 0 0.0005 -7.6834 6.9288 C 0 0 0 0 0 0 0.9604 -7.3859 5.9466 C 0 0 0 0 0 0 0.5755 -6.7408 4.7587 C 0 0 0 0 0 0 -0.7717 -6.3834 4.5332 C 0 0 0 0 0 0 -1.7400 -6.6873 5.5338 C 0 0 0 0 0 0 -3.0617 -6.3660 5.3771 O 0 0 0 0 0 0 -1.0755 -5.7083 3.2524 C 0 0 0 0 0 0 -2.2566 -5.3271 2.9164 N 0 0 0 0 0 0 -2.3931 -4.7188 1.7165 N 0 0 0 0 0 0 -3.5440 -4.1891 1.2679 C 0 0 0 0 0 0 -4.5986 -4.2437 1.8989 O 0 0 0 0 0 0 -3.5208 -3.5069 -0.1029 C 0 0 0 0 0 0 -2.3842 -2.5361 -0.1403 C 0 0 0 0 0 0 -1.1396 -2.9044 -0.4727 N 0 0 0 0 0 0 -0.2392 -1.8558 -0.3815 N 0 0 0 0 0 0 -0.8296 -0.7175 0.0053 C 0 0 0 0 0 0 -2.5622 -0.8326 0.2686 S 0 0 0 0 0 0 -0.1471 0.5108 0.1573 N 0 0 0 0 0 0 1.1725 0.7322 0.2474 C 0 0 0 0 0 0 2.0320 -0.1390 0.3610 O 0 0 0 0 0 0 1.5459 2.1843 0.3400 C 0 0 0 0 0 0 0.8589 3.1664 -0.4137 C 0 0 0 0 0 0 1.2294 4.5228 -0.3207 C 0 0 0 0 0 0 2.2934 4.9076 0.5169 C 0 0 0 0 0 0 2.9938 3.9351 1.2552 C 0 0 0 0 0 0 2.6245 2.5789 1.1621 C 0 0 0 0 0 0 -1.5829 -9.2412 8.6794 H 0 0 0 0 0 0 -1.2899 -7.6597 9.4456 H 0 0 0 0 0 0 -2.8946 -8.3800 9.4748 H 0 0 0 0 0 0 0.3325 -8.1789 7.8278 H 0 0 0 0 0 0 1.9951 -7.6535 6.1060 H 0 0 0 0 0 0 1.3314 -6.5215 4.0180 H 0 0 0 0 0 0 -3.2241 -5.9319 4.5467 H 0 0 0 0 0 0 -0.2402 -5.5319 2.5720 H 0 0 0 0 0 0 -1.5508 -4.6169 1.1623 H 0 0 0 0 0 0 -4.4598 -2.9812 -0.2773 H 0 0 0 0 0 0 -3.4027 -4.2527 -0.8890 H 0 0 0 0 0 0 -0.7227 1.3317 0.2288 H 0 0 0 0 0 0 0.0558 2.8906 -1.0816 H 0 0 0 0 0 0 0.7038 5.2693 -0.8990 H 0 0 0 0 0 0 2.5801 5.9473 0.5854 H 0 0 0 0 0 0 3.8184 4.2271 1.8897 H 0 0 0 0 0 0 3.1718 1.8348 1.7250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01955538 > 9.0168 > 8.37426e-05 > 1 > ZINC01955538-562 $$$$ ZINC01956045 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.5581 1.9468 1.1575 C 0 0 0 0 0 0 0.7044 2.5353 0.9472 C 0 0 0 0 0 0 0.9448 3.2953 -0.2119 C 0 0 0 0 0 0 -0.0786 3.4680 -1.1638 C 0 0 0 0 0 0 -1.3409 2.8789 -0.9533 C 0 0 0 0 0 0 -1.5915 2.1129 0.2095 C 0 0 0 0 0 0 -2.9007 1.4868 0.4542 C 0 0 0 0 0 0 -3.8762 1.5979 -0.3751 N 0 0 0 0 0 0 -5.0405 0.9840 -0.0563 N 0 0 0 0 0 0 -6.1461 1.0409 -0.8137 C 0 0 0 0 0 0 -6.2154 1.6582 -1.8750 O 0 0 0 0 0 0 -7.3697 0.2784 -0.3058 C 0 0 0 0 0 0 -8.5283 1.2266 0.0517 C 0 0 0 0 0 0 -9.8249 0.4765 0.4064 C 0 0 0 0 0 0 -10.9094 1.4247 0.9175 C 0 0 0 0 0 0 -10.7411 2.0201 1.9801 O 0 0 0 0 0 0 -12.0102 1.5486 0.1609 N 0 0 0 0 0 0 -13.0603 2.3411 0.4824 N 0 0 0 0 0 0 -14.0414 2.3907 -0.3462 C 0 0 0 0 0 0 -15.2325 3.2188 -0.0986 C 0 0 0 0 0 0 -15.3558 4.0123 1.0662 C 0 0 0 0 0 0 -16.5067 4.7963 1.2795 C 0 0 0 0 0 0 -17.5452 4.7930 0.3284 C 0 0 0 0 0 0 -17.4310 4.0071 -0.8328 C 0 0 0 0 0 0 -16.2799 3.2235 -1.0458 C 0 0 0 0 0 0 -18.6639 5.5462 0.5215 O 0 0 0 0 0 0 2.1705 3.8590 -0.4024 O 0 0 0 0 0 0 -0.7240 1.3672 2.0538 H 0 0 0 0 0 0 1.4907 2.4044 1.6765 H 0 0 0 0 0 0 0.0890 4.0486 -2.0588 H 0 0 0 0 0 0 -2.1176 3.0202 -1.6922 H 0 0 0 0 0 0 -3.0253 0.9151 1.3754 H 0 0 0 0 0 0 -5.0523 0.4746 0.8131 H 0 0 0 0 0 0 -7.6792 -0.4043 -1.0978 H 0 0 0 0 0 0 -7.1059 -0.3389 0.5534 H 0 0 0 0 0 0 -8.2272 1.8611 0.8878 H 0 0 0 0 0 0 -8.7230 1.9041 -0.7823 H 0 0 0 0 0 0 -10.1846 -0.0872 -0.4548 H 0 0 0 0 0 0 -9.6296 -0.2499 1.1959 H 0 0 0 0 0 0 -12.0811 1.0462 -0.7098 H 0 0 0 0 0 0 -14.0111 1.8088 -1.2689 H 0 0 0 0 0 0 -14.5659 4.0247 1.8046 H 0 0 0 0 0 0 -16.5779 5.3941 2.1761 H 0 0 0 0 0 0 -18.2286 4.0063 -1.5616 H 0 0 0 0 0 0 -16.2101 2.6271 -1.9437 H 0 0 0 0 0 0 -18.6534 6.0465 1.3228 H 0 0 0 0 0 0 2.2415 4.3563 -1.2025 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01956045 > 5.93573 > 7.58896e-05 > 1 > ZINC01956045-563 $$$$ ZINC01956052 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.0464 1.0137 -0.0310 C 0 0 0 0 0 0 1.2567 1.5491 -0.0343 C 0 0 0 0 0 0 1.4473 2.9428 -0.0263 C 0 0 0 0 0 0 0.3334 3.8043 -0.0149 C 0 0 0 0 0 0 -0.9695 3.2685 -0.0116 C 0 0 0 0 0 0 -1.1706 1.8681 -0.0196 C 0 0 0 0 0 0 -2.5205 1.2820 -0.0164 C 0 0 0 0 0 0 -3.5803 2.0089 -0.0062 N 0 0 0 0 0 0 -4.7755 1.3716 -0.0041 N 0 0 0 0 0 0 -5.9593 2.0022 0.0061 C 0 0 0 0 0 0 -6.0740 3.2276 0.0146 O 0 0 0 0 0 0 -7.1979 1.1007 0.0067 C 0 0 0 0 0 0 -8.5269 1.8792 0.0163 C 0 0 0 0 0 0 -9.7533 0.9527 0.0164 C 0 0 0 0 0 0 -11.0823 1.7313 0.0260 C 0 0 0 0 0 0 -12.3209 0.8298 0.0266 C 0 0 0 0 0 0 -12.2062 -0.3956 0.0181 O 0 0 0 0 0 0 -13.5047 1.4604 0.0368 N 0 0 0 0 0 0 -14.6999 0.8231 0.0389 N 0 0 0 0 0 0 -15.7597 1.5500 0.0491 C 0 0 0 0 0 0 -17.1096 0.9639 0.0523 C 0 0 0 0 0 0 -17.3107 -0.4365 0.0443 C 0 0 0 0 0 0 -18.6136 -0.9723 0.0476 C 0 0 0 0 0 0 -19.7275 -0.1109 0.0589 C 0 0 0 0 0 0 -19.5369 1.2829 0.0669 C 0 0 0 0 0 0 -18.2338 1.8183 0.0636 C 0 0 0 0 0 0 -20.9933 -0.6149 0.0622 O 0 0 0 0 0 0 2.7131 3.4469 -0.0296 O 0 0 0 0 0 0 -0.1727 -0.0590 -0.0372 H 0 0 0 0 0 0 2.1126 0.8898 -0.0430 H 0 0 0 0 0 0 0.4619 4.8766 -0.0086 H 0 0 0 0 0 0 -1.8157 3.9417 -0.0029 H 0 0 0 0 0 0 -2.6010 0.1937 -0.0230 H 0 0 0 0 0 0 -4.7440 0.3643 -0.0108 H 0 0 0 0 0 0 -7.1561 0.4588 -0.8737 H 0 0 0 0 0 0 -7.1487 0.4499 0.8802 H 0 0 0 0 0 0 -8.5596 2.5289 0.8926 H 0 0 0 0 0 0 -8.5668 2.5382 -0.8529 H 0 0 0 0 0 0 -9.7206 0.3031 -0.8600 H 0 0 0 0 0 0 -9.7134 0.2938 0.8856 H 0 0 0 0 0 0 -11.1241 2.3732 0.9064 H 0 0 0 0 0 0 -11.1315 2.3821 -0.8475 H 0 0 0 0 0 0 -13.5362 2.4677 0.0434 H 0 0 0 0 0 0 -15.6792 2.6383 0.0557 H 0 0 0 0 0 0 -16.4645 -1.1097 0.0355 H 0 0 0 0 0 0 -18.7421 -2.0446 0.0413 H 0 0 0 0 0 0 -20.3928 1.9422 0.0756 H 0 0 0 0 0 0 -18.1075 2.8910 0.0699 H 0 0 0 0 0 0 -21.0282 -1.5590 0.0563 H 0 0 0 0 0 0 2.7480 4.3910 -0.0237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01956052 > 5.23313 > 9.47896e-05 > 1 > ZINC01956052-564 $$$$ ZINC01958267 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.3964 -5.6216 -2.1750 C 0 0 0 0 0 0 7.4063 -4.4549 -1.2092 C 0 0 0 0 0 0 8.4404 -4.3289 -0.2602 C 0 0 0 0 0 0 8.4533 -3.2367 0.6276 C 0 0 0 0 0 0 7.4271 -2.2730 0.5773 C 0 0 0 0 0 0 6.3722 -2.4018 -0.3574 C 0 0 0 0 0 0 6.3789 -3.4902 -1.2570 C 0 0 0 0 0 0 5.2719 -1.3821 -0.4319 C 0 0 0 0 0 0 4.7468 -1.1082 -1.5089 O 0 0 0 0 0 0 4.8756 -0.9171 0.7619 N 0 0 0 0 0 0 3.9097 0.0737 1.0501 C 0 0 0 0 0 0 3.4367 0.9403 0.1449 N 0 0 0 0 0 0 2.5194 1.8200 0.6957 N 0 0 0 0 0 0 2.3126 1.5885 1.9991 C 0 0 0 0 0 0 3.2814 0.2835 2.6767 S 0 0 0 0 0 0 1.3222 2.3703 2.8013 C 0 0 0 0 0 0 -0.0594 1.7285 2.6449 C 0 0 0 0 0 0 -0.7306 1.4846 3.6468 O 0 0 0 0 0 0 -0.4871 1.4719 1.3969 N 0 0 0 0 0 0 -1.6723 0.8884 1.1088 N 0 0 0 0 0 0 -1.9148 0.6238 -0.1259 C 0 0 0 0 0 0 -3.1671 -0.0143 -0.5856 C 0 0 0 0 0 0 -3.2992 -0.2477 -1.9738 C 0 0 0 0 0 0 -4.4575 -0.8505 -2.5010 C 0 0 0 0 0 0 -5.5039 -1.2296 -1.6417 C 0 0 0 0 0 0 -5.3884 -1.0051 -0.2580 C 0 0 0 0 0 0 -4.2326 -0.4028 0.2766 C 0 0 0 0 0 0 -4.1906 -0.2175 1.6298 O 0 0 0 0 0 0 6.8287 -6.4526 -1.7560 H 0 0 0 0 0 0 6.9396 -5.3366 -3.1233 H 0 0 0 0 0 0 8.4100 -5.9663 -2.3817 H 0 0 0 0 0 0 9.2326 -5.0628 -0.2165 H 0 0 0 0 0 0 9.2576 -3.1353 1.3420 H 0 0 0 0 0 0 7.4705 -1.4300 1.2515 H 0 0 0 0 0 0 5.5859 -3.5807 -1.9872 H 0 0 0 0 0 0 5.3130 -1.3540 1.5544 H 0 0 0 0 0 0 1.2944 3.4042 2.4573 H 0 0 0 0 0 0 1.6188 2.3736 3.8503 H 0 0 0 0 0 0 0.1232 1.6691 0.6121 H 0 0 0 0 0 0 -1.1725 0.8726 -0.8868 H 0 0 0 0 0 0 -2.5070 0.0350 -2.6523 H 0 0 0 0 0 0 -4.5431 -1.0223 -3.5646 H 0 0 0 0 0 0 -6.3950 -1.6925 -2.0403 H 0 0 0 0 0 0 -6.1923 -1.2968 0.4023 H 0 0 0 0 0 0 -3.3744 0.1920 1.9020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC01958267 > 2.93937 > 7.37739e-05 > 1 > ZINC01958267-565 $$$$ ZINC01989221 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.8550 5.6314 -1.7889 C 0 0 0 0 0 0 0.1504 4.5674 -1.3984 C 0 0 0 0 0 0 1.1231 4.1393 -2.3245 C 0 0 0 0 0 0 2.0554 3.1491 -1.9600 C 0 0 0 0 0 0 2.0145 2.5720 -0.6729 C 0 0 0 0 0 0 1.0551 3.0189 0.2644 C 0 0 0 0 0 0 0.1218 4.0088 -0.1037 C 0 0 0 0 0 0 1.0296 2.5104 1.5067 N 0 0 0 0 0 0 2.9409 1.6266 -0.3092 O 0 0 0 0 0 0 2.7459 0.3352 -0.6577 C 0 0 0 0 0 0 1.8045 -0.0665 -1.3452 O 0 0 0 0 0 0 3.8055 -0.5705 -0.1207 C 0 0 0 0 0 0 4.8968 -0.0845 0.6387 C 0 0 0 0 0 0 5.8760 -0.9682 1.1334 C 0 0 0 0 0 0 5.7784 -2.3564 0.8912 C 0 0 0 0 0 0 4.7044 -2.8398 0.1183 C 0 0 0 0 0 0 3.7247 -1.9576 -0.3775 C 0 0 0 0 0 0 6.7014 -3.2380 1.3244 N 0 0 0 0 0 0 7.6568 -3.0915 2.3292 C 0 0 0 0 0 0 7.6196 -2.5006 3.5282 C 0 0 0 0 0 0 8.8947 -2.6980 4.1769 C 0 0 0 0 0 0 9.2373 -2.2881 5.2878 O 0 0 0 0 0 0 9.6371 -3.4313 3.3185 N 0 0 0 0 0 0 8.9491 -3.7162 2.1924 C 0 0 0 0 0 0 9.3274 -4.3833 1.2277 O 0 0 0 0 0 0 10.9812 -3.8581 3.5729 C 0 0 0 0 0 0 11.3698 -5.1998 3.3374 C 0 0 0 0 0 0 12.6913 -5.6170 3.5864 C 0 0 0 0 0 0 13.6409 -4.7010 4.0752 C 0 0 0 0 0 0 13.2673 -3.3657 4.3143 C 0 0 0 0 0 0 11.9469 -2.9457 4.0643 C 0 0 0 0 0 0 6.2714 -1.7009 4.2607 Cl 0 0 0 0 0 0 -0.4846 6.6191 -1.5135 H 0 0 0 0 0 0 -1.0387 5.6205 -2.8637 H 0 0 0 0 0 0 -1.8083 5.4688 -1.2850 H 0 0 0 0 0 0 1.1588 4.5659 -3.3167 H 0 0 0 0 0 0 2.7982 2.8240 -2.6729 H 0 0 0 0 0 0 -0.6193 4.3465 0.6059 H 0 0 0 0 0 0 1.7789 1.9128 1.8237 H 0 0 0 0 0 0 0.4410 2.9089 2.2225 H 0 0 0 0 0 0 5.0021 0.9703 0.8482 H 0 0 0 0 0 0 6.7046 -0.5593 1.6911 H 0 0 0 0 0 0 4.6130 -3.8956 -0.0924 H 0 0 0 0 0 0 2.9032 -2.3537 -0.9588 H 0 0 0 0 0 0 6.9092 -3.9910 0.6780 H 0 0 0 0 0 0 10.6597 -5.9225 2.9609 H 0 0 0 0 0 0 12.9762 -6.6424 3.4009 H 0 0 0 0 0 0 14.6544 -5.0223 4.2670 H 0 0 0 0 0 0 13.9940 -2.6613 4.6920 H 0 0 0 0 0 0 11.6846 -1.9153 4.2587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01989221 > 56.2726 > 6.2925e-05 > 1 > ZINC01989221-566 $$$$ ZINC01989484 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.5766 -0.9564 -2.2937 C 0 0 0 0 0 0 -5.4108 -0.3007 -1.0583 C 0 0 0 0 0 0 -4.3775 0.6420 -0.8938 C 0 0 0 0 0 0 -3.5042 0.9288 -1.9636 C 0 0 0 0 0 0 -3.6764 0.2753 -3.2016 C 0 0 0 0 0 0 -4.7101 -0.6671 -3.3657 C 0 0 0 0 0 0 -2.4053 1.9641 -1.7919 C 0 0 0 0 0 0 -2.8677 3.3176 -2.1044 N 0 0 0 0 0 0 -2.9649 3.7978 -3.3565 C 0 0 0 0 0 0 -2.5359 3.2491 -4.3716 O 0 0 0 0 0 0 -3.6535 5.0723 -3.2477 C 0 0 0 0 0 0 -3.8971 5.2760 -1.9524 C 0 0 0 0 0 0 -3.4280 4.1375 -1.2000 C 0 0 0 0 0 0 -3.5145 3.9365 0.0124 O 0 0 0 0 0 0 -4.6615 6.6710 -1.2769 Cl 0 0 0 0 0 0 -3.9275 5.9469 -4.3027 N 0 0 0 0 0 0 -4.3327 5.6666 -5.5602 C 0 0 0 0 0 0 -4.9102 4.4302 -5.9290 C 0 0 0 0 0 0 -5.3387 4.2047 -7.2518 C 0 0 0 0 0 0 -5.2111 5.2163 -8.2332 C 0 0 0 0 0 0 -4.6504 6.4570 -7.8559 C 0 0 0 0 0 0 -4.2213 6.6804 -6.5329 C 0 0 0 0 0 0 -5.6506 5.0113 -9.6457 C 0 0 0 0 0 0 -5.5494 5.8811 -10.5137 O 0 0 0 0 0 0 -6.1698 3.7769 -9.8591 O 0 0 0 0 0 0 -6.6061 3.4075 -11.1076 C 0 0 0 0 0 0 -7.9745 3.1302 -11.3028 C 0 0 0 0 0 0 -8.4435 2.7161 -12.5643 C 0 0 0 0 0 0 -7.5425 2.5664 -13.6364 C 0 0 0 0 0 0 -6.1716 2.8253 -13.4437 C 0 0 0 0 0 0 -5.7037 3.2386 -12.1817 C 0 0 0 0 0 0 -7.9878 2.1736 -14.8357 N 0 0 0 0 0 0 -6.3692 -1.6797 -2.4195 H 0 0 0 0 0 0 -6.0768 -0.5194 -0.2362 H 0 0 0 0 0 0 -4.2588 1.1479 0.0546 H 0 0 0 0 0 0 -3.0195 0.5006 -4.0306 H 0 0 0 0 0 0 -4.8382 -1.1666 -4.3150 H 0 0 0 0 0 0 -2.0226 1.9180 -0.7706 H 0 0 0 0 0 0 -1.5598 1.7034 -2.4313 H 0 0 0 0 0 0 -3.9638 6.9265 -4.0617 H 0 0 0 0 0 0 -5.0388 3.6367 -5.2087 H 0 0 0 0 0 0 -5.7659 3.2429 -7.4960 H 0 0 0 0 0 0 -4.5443 7.2476 -8.5858 H 0 0 0 0 0 0 -3.7938 7.6393 -6.2790 H 0 0 0 0 0 0 -8.6690 3.2374 -10.4830 H 0 0 0 0 0 0 -9.4960 2.5128 -12.6963 H 0 0 0 0 0 0 -5.4685 2.7081 -14.2551 H 0 0 0 0 0 0 -4.6504 3.4317 -12.0413 H 0 0 0 0 0 0 -7.3807 2.1734 -15.6427 H 0 0 0 0 0 0 -8.9764 2.0962 -15.0264 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC01989484 > 26.422 > 0.000112724 > 1 > ZINC01989484-567 $$$$ ZINC01996750 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.5223 3.5614 -2.8477 C 0 0 0 0 0 0 -0.6805 4.9062 -2.4569 C 0 0 0 0 0 0 0.0812 5.4265 -1.3947 C 0 0 0 0 0 0 1.0016 4.6010 -0.7241 C 0 0 0 0 0 0 1.1596 3.2567 -1.1158 C 0 0 0 0 0 0 0.4003 2.7209 -2.1827 C 0 0 0 0 0 0 0.5580 1.3158 -2.5909 C 0 0 0 0 0 0 -0.2399 0.5795 -3.4383 C 0 0 0 0 0 0 0.3173 -1.0588 -3.6510 S 0 0 0 0 0 0 1.6464 -0.6909 -2.5603 C 0 0 0 0 0 0 1.6334 0.5582 -2.1018 N 0 0 0 0 0 0 2.6848 -1.5454 -2.1379 N 0 0 0 0 0 0 2.8767 -2.8319 -2.4576 C 0 0 0 0 0 0 2.1442 -3.4875 -3.2013 O 0 0 0 0 0 0 4.1086 -3.5030 -1.8458 C 0 0 0 0 0 0 3.7231 -4.5956 -0.9523 N 0 0 0 0 0 0 3.1940 -5.8334 -1.3508 C 0 0 0 0 0 0 2.8969 -6.3488 -2.6225 C 0 0 0 0 0 0 2.2849 -7.6247 -2.6860 C 0 0 0 0 0 0 2.0383 -8.3647 -1.4930 C 0 0 0 0 0 0 2.3801 -7.8344 -0.2230 C 0 0 0 0 0 0 2.9528 -6.5517 -0.1984 C 0 0 0 0 0 0 3.3650 -5.7446 0.8617 N 0 0 0 0 0 0 3.3107 -5.9885 1.8382 H 0 0 0 0 0 0 3.8207 -4.5733 0.3919 C 0 0 0 0 0 0 4.2292 -3.6408 1.0694 O 0 0 0 0 0 0 1.8805 -8.1472 -3.9886 C 0 0 0 0 0 0 2.0940 -9.4244 -4.3057 N 0 0 0 0 0 0 -0.1134 7.0714 -0.9167 Cl 0 0 0 0 0 0 -1.1138 3.1869 -3.6688 H 0 0 0 0 0 0 -1.3857 5.5425 -2.9716 H 0 0 0 0 0 0 1.5861 5.0006 0.0918 H 0 0 0 0 0 0 1.8696 2.6378 -0.5871 H 0 0 0 0 0 0 -1.1320 0.9026 -3.9513 H 0 0 0 0 0 0 3.3423 -1.1216 -1.5018 H 0 0 0 0 0 0 4.7291 -3.8979 -2.6504 H 0 0 0 0 0 0 4.7252 -2.7704 -1.3204 H 0 0 0 0 0 0 3.1036 -5.7736 -3.5142 H 0 0 0 0 0 0 1.5597 -9.3336 -1.5401 H 0 0 0 0 0 0 2.1865 -8.3837 0.6884 H 0 0 0 0 0 0 0.9958 -7.6373 -5.7934 H 0 0 0 0 0 0 2.6069 -10.0071 -3.6571 H 0 0 0 0 0 0 1.8114 -9.8301 -5.1854 H 0 0 0 0 0 0 1.2907 -7.3440 -4.8746 N 0 3 0 0 0 0 1.1081 -6.3825 -4.6038 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 44 2 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 41 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC01996750 > -46.297 > 6.71947e-05 > 1 > ZINC01996750-568 $$$$ ZINC01996788 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.4010 9.4060 14.4715 C 0 0 0 0 0 0 0.9647 10.6023 13.9897 C 0 0 0 0 0 0 1.6425 10.6162 12.7552 C 0 0 0 0 0 0 1.7598 9.4314 11.9959 C 0 0 0 0 0 0 1.1927 8.2328 12.4853 C 0 0 0 0 0 0 0.5154 8.2216 13.7199 C 0 0 0 0 0 0 2.4835 9.4541 10.6639 C 0 0 2 0 0 0 3.1700 10.3039 10.6603 H 0 0 0 0 0 0 1.5029 9.5579 9.4863 C 0 0 0 0 0 0 1.4094 9.0454 7.0468 C 0 0 0 0 0 0 2.2624 8.7473 5.8017 C 0 0 0 0 0 0 1.4066 8.4349 4.5881 C 0 0 0 0 0 0 1.0336 9.4600 3.6941 C 0 0 0 0 0 0 0.2449 9.1677 2.5638 C 0 0 0 0 0 0 -0.1896 7.8431 2.3138 C 0 0 0 0 0 0 0.1957 6.8216 3.2085 C 0 0 0 0 0 0 0.9846 7.1130 4.3381 C 0 0 0 0 0 0 -0.9710 7.4585 1.1870 N 0 0 0 0 0 0 -1.7107 8.2187 0.3560 C 0 0 0 0 0 0 -1.8425 9.4395 0.4632 O 0 0 0 0 0 0 -2.4677 7.4777 -0.7645 C 0 0 0 0 0 0 -2.3439 8.1029 -2.1609 C 0 0 0 0 0 0 -2.1625 7.3093 -3.3144 C 0 0 0 0 0 0 -2.1075 7.9263 -4.5815 C 0 0 0 0 0 0 -2.2386 9.3279 -4.6774 C 0 0 0 0 0 0 -2.4225 10.0835 -3.5014 C 0 0 0 0 0 0 -2.5503 11.4172 -3.5123 N 0 0 0 0 0 0 3.2477 8.2858 10.4310 O 0 0 0 0 0 0 -0.1158 9.3961 15.4216 H 0 0 0 0 0 0 0.8786 11.5083 14.5741 H 0 0 0 0 0 0 2.0721 11.5453 12.4082 H 0 0 0 0 0 0 1.2720 7.3120 11.9245 H 0 0 0 0 0 0 0.0848 7.3040 14.0970 H 0 0 0 0 0 0 0.9929 10.5228 9.4791 H 0 0 0 0 0 0 0.7344 8.7888 9.5894 H 0 0 0 0 0 0 0.7524 9.8948 6.8505 H 0 0 0 0 0 0 0.7656 8.1895 7.2590 H 0 0 0 0 0 0 2.9256 7.8996 5.9845 H 0 0 0 0 0 0 2.9083 9.5947 5.5646 H 0 0 0 0 0 0 1.3550 10.4792 3.8556 H 0 0 0 0 0 0 -0.0030 9.9791 1.8961 H 0 0 0 0 0 0 -0.1108 5.7990 3.0392 H 0 0 0 0 0 0 1.2666 6.3079 5.0021 H 0 0 0 0 0 0 -1.0129 6.4648 1.0229 H 0 0 0 0 0 0 -3.5240 7.4495 -0.4942 H 0 0 0 0 0 0 -2.1361 6.4395 -0.8070 H 0 0 0 0 0 0 -2.0759 6.2321 -3.2413 H 0 0 0 0 0 0 -1.9710 7.3286 -5.4725 H 0 0 0 0 0 0 -2.1960 9.7944 -5.6527 H 0 0 0 0 0 0 -2.5388 11.9534 -4.3689 H 0 0 0 0 0 0 -2.6917 11.9542 -2.6688 H 0 0 0 0 0 0 3.7270 8.0911 11.2326 H 0 0 0 0 0 0 2.2469 9.3355 8.2309 N 0 3 0 0 0 0 2.8285 8.5346 8.4676 H 0 0 0 0 0 0 2.8595 10.1192 8.0634 H 0 0 0 0 0 0 -2.4714 9.4438 -2.3146 N 0 3 0 0 0 0 -2.5766 9.9755 -1.4400 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 53 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 56 2 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 53 1 56 1 M END > ZINC01996788 > 7_R_28_9_4_8 > 66.2183 > 8.47609e-05 > 1 > 7_R_28_9_4_8 > 7_R_28_9_4_8 > ZINC01996788-569 $$$$ ZINC02005158 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -6.7441 -5.1309 -0.0485 C 0 0 0 0 0 0 -7.6667 -6.1687 -0.2906 C 0 0 0 0 0 0 -8.3468 -6.7746 0.7825 C 0 0 0 0 0 0 -8.1090 -6.3388 2.0993 C 0 0 0 0 0 0 -7.1871 -5.3012 2.3431 C 0 0 0 0 0 0 -6.4869 -4.6970 1.2747 C 0 0 0 0 0 0 -5.5195 -3.5805 1.5546 C 0 0 0 0 0 0 -5.6963 -2.8327 2.5143 O 0 0 0 0 0 0 -4.4600 -3.5424 0.7340 N 0 0 0 0 0 0 -3.3757 -2.6337 0.6648 C 0 0 0 0 0 0 -3.1586 -1.5582 1.5584 C 0 0 0 0 0 0 -2.0412 -0.7185 1.3897 C 0 0 0 0 0 0 -1.1364 -0.9385 0.3318 C 0 0 0 0 0 0 -1.3478 -2.0147 -0.5530 C 0 0 0 0 0 0 -2.4655 -2.8567 -0.3886 C 0 0 0 0 0 0 -2.6821 -3.8970 -1.2513 O 0 0 0 0 0 0 0.0230 -0.0701 0.1592 C 0 0 0 0 0 0 1.3563 -0.3875 0.1298 C 0 0 0 0 0 0 2.1240 0.7594 -0.0449 N 0 0 0 0 0 0 1.2700 1.8518 -0.1515 C 0 0 0 0 0 0 -0.0556 1.3551 -0.0335 C 0 0 0 0 0 0 -1.0557 2.3461 -0.1421 C 0 0 0 0 0 0 -0.7125 3.6270 -0.3273 N 0 0 0 0 0 0 0.5772 3.9475 -0.4105 C 0 0 0 0 0 0 1.6364 3.1474 -0.3412 N 0 0 0 0 0 0 -2.3657 2.0972 -0.0829 N 0 0 0 0 0 0 3.5797 0.7905 -0.1193 C 0 0 0 0 0 0 4.1240 0.0617 -1.3606 C 0 0 0 0 0 0 5.4476 -0.5495 -0.9060 C 0 0 0 0 0 0 5.1824 -0.9582 0.5415 C 0 0 0 0 0 0 4.2657 0.1364 1.0992 C 0 0 0 0 0 0 -9.4744 -8.0445 0.4826 Cl 0 0 0 0 0 0 -6.2482 -4.6671 -0.8891 H 0 0 0 0 0 0 -7.8601 -6.4984 -1.3010 H 0 0 0 0 0 0 -8.6371 -6.7982 2.9221 H 0 0 0 0 0 0 -7.0149 -4.9656 3.3567 H 0 0 0 0 0 0 -4.4176 -4.2569 0.0224 H 0 0 0 0 0 0 -3.8276 -1.3574 2.3812 H 0 0 0 0 0 0 -1.8793 0.0973 2.0807 H 0 0 0 0 0 0 -0.6509 -2.1794 -1.3611 H 0 0 0 0 0 0 -2.0259 -3.9590 -1.9292 H 0 0 0 0 0 0 1.8314 -1.3527 0.2344 H 0 0 0 0 0 0 0.7903 4.9958 -0.5596 H 0 0 0 0 0 0 -2.7167 1.1572 0.0297 H 0 0 0 0 0 0 -3.0312 2.8468 -0.1871 H 0 0 0 0 0 0 3.9011 1.8330 -0.1646 H 0 0 0 0 0 0 3.4519 -0.7378 -1.6746 H 0 0 0 0 0 0 4.2476 0.7331 -2.2116 H 0 0 0 0 0 0 6.2351 0.2052 -0.9398 H 0 0 0 0 0 0 5.7617 -1.3869 -1.5302 H 0 0 0 0 0 0 6.1001 -1.0708 1.1202 H 0 0 0 0 0 0 4.6621 -1.9169 0.5603 H 0 0 0 0 0 0 4.8627 0.8868 1.6199 H 0 0 0 0 0 0 3.5650 -0.2656 1.8321 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02005158 > -52.5862 > 6.1861e-05 > 1 > ZINC02005158-570 $$$$ ZINC02005162 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 10.3722 2.2409 -2.4800 C 0 0 0 0 0 0 9.6105 3.1947 -1.5345 C 0 0 0 0 0 0 8.4644 3.8565 -2.3353 C 0 0 0 0 0 0 10.5818 4.2770 -1.0271 C 0 0 0 0 0 0 9.0899 2.3968 -0.3132 C 0 0 0 0 0 0 9.7992 1.5245 0.1817 O 0 0 0 0 0 0 7.8697 2.7149 0.1508 N 0 0 0 0 0 0 7.1074 2.1353 1.2034 C 0 0 0 0 0 0 7.6636 1.3218 2.2218 C 0 0 0 0 0 0 6.8534 0.7794 3.2462 C 0 0 0 0 0 0 5.4700 1.0686 3.2470 C 0 0 0 0 0 0 4.9108 1.8888 2.2502 C 0 0 0 0 0 0 5.7209 2.4215 1.2305 C 0 0 0 0 0 0 5.1355 3.2367 0.2919 O 0 0 0 0 0 0 5.0050 2.8019 -1.0067 C 0 0 0 0 0 0 4.9088 3.7771 -2.0187 C 0 0 0 0 0 0 4.8154 3.3970 -3.3711 C 0 0 0 0 0 0 4.8178 2.0338 -3.7246 C 0 0 0 0 0 0 4.8799 1.0536 -2.7140 C 0 0 0 0 0 0 4.9713 1.4328 -1.3615 C 0 0 0 0 0 0 4.7506 1.6457 -5.1284 C 0 0 0 0 0 0 3.8129 1.9605 -6.0816 C 0 0 0 0 0 0 4.1692 1.3571 -7.2780 N 0 0 0 0 0 0 3.6485 1.4185 -8.1386 H 0 0 0 0 0 0 5.3438 0.6559 -7.1314 C 0 0 0 0 0 0 5.7452 0.8256 -5.7820 C 0 0 0 0 0 0 6.9623 0.1809 -5.4628 C 0 0 0 0 0 0 7.6119 -0.5231 -6.4008 N 0 0 0 0 0 0 7.0989 -0.5963 -7.6293 C 0 0 0 0 0 0 5.9797 -0.0455 -8.0984 N 0 0 0 0 0 0 7.5395 0.2235 -4.2596 N 0 0 0 0 0 0 7.4414 -0.0700 4.3026 N 0 3 0 0 0 0 6.6858 -0.5516 5.1411 O 0 0 0 0 0 0 8.6538 -0.2526 4.2978 O 0 5 0 0 0 0 9.7349 1.4242 -2.8198 H 0 0 0 0 0 0 10.7380 2.7608 -3.3655 H 0 0 0 0 0 0 11.2380 1.7923 -1.9900 H 0 0 0 0 0 0 7.9383 4.6170 -1.7572 H 0 0 0 0 0 0 8.8480 4.3512 -3.2282 H 0 0 0 0 0 0 7.7360 3.1172 -2.6721 H 0 0 0 0 0 0 11.4100 3.8368 -0.4687 H 0 0 0 0 0 0 11.0115 4.8453 -1.8524 H 0 0 0 0 0 0 10.0829 4.9847 -0.3639 H 0 0 0 0 0 0 7.3830 3.4103 -0.3933 H 0 0 0 0 0 0 8.7206 1.1043 2.2429 H 0 0 0 0 0 0 4.8332 0.6669 4.0224 H 0 0 0 0 0 0 3.8542 2.1135 2.2666 H 0 0 0 0 0 0 4.9193 4.8250 -1.7568 H 0 0 0 0 0 0 4.7601 4.1550 -4.1388 H 0 0 0 0 0 0 4.8616 0.0051 -2.9767 H 0 0 0 0 0 0 5.0248 0.6628 -0.6057 H 0 0 0 0 0 0 2.9156 2.5586 -5.9923 H 0 0 0 0 0 0 7.6687 -1.1772 -8.3397 H 0 0 0 0 0 0 8.3745 -0.3117 -4.0789 H 0 0 0 0 0 0 7.0871 0.6849 -3.4847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC02005162 > -73.4364 > 8.29956e-05 > 1 > ZINC02005162-571 $$$$ ZINC02007110 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 0.5129 -1.9358 -3.6780 C 0 0 0 0 0 0 1.8395 -2.2507 -2.9498 C 0 0 0 0 0 0 3.0291 -1.6559 -3.7369 C 0 0 0 0 0 0 2.0100 -3.7857 -2.7976 C 0 0 0 0 0 0 2.0672 -4.6207 -4.0938 C 0 0 0 0 0 0 2.2612 -6.0903 -3.7807 C 0 0 0 0 0 0 3.5620 -6.6255 -3.6708 C 0 0 0 0 0 0 3.7414 -7.9865 -3.3570 C 0 0 0 0 0 0 2.6259 -8.8196 -3.1468 C 0 0 0 0 0 0 1.3249 -8.2882 -3.2709 C 0 0 0 0 0 0 1.1425 -6.9272 -3.5835 C 0 0 0 0 0 0 2.8243 -10.1402 -2.8361 O 0 0 0 0 0 0 2.3066 -10.6123 -1.6555 C 0 0 0 0 0 0 1.6139 -11.8383 -1.6563 C 0 0 0 0 0 0 1.0809 -12.3577 -0.4592 C 0 0 0 0 0 0 1.2269 -11.6474 0.7559 C 0 0 0 0 0 0 1.9414 -10.4298 0.7555 C 0 0 0 0 0 0 2.4799 -9.9152 -0.4399 C 0 0 0 0 0 0 0.6828 -12.1866 2.0480 C 0 0 0 0 0 0 1.1685 -11.8863 3.1316 O 0 0 0 0 0 0 -0.4037 -12.9433 1.9638 N 0 0 0 0 0 0 1.7961 -0.2259 -1.3835 C 0 0 0 0 0 0 1.3662 0.0690 0.0607 C 0 0 1 0 0 0 2.1712 -0.1840 0.7544 H 0 0 0 0 0 0 0.9355 1.5256 0.2839 C 0 0 0 0 0 0 0.7588 1.6863 1.6811 O 0 0 0 0 0 0 0.3642 2.9368 2.0916 C 0 0 0 0 0 0 0.1434 3.3452 3.3777 C 0 0 0 0 0 0 -0.2332 4.6670 3.3146 N 0 0 0 0 0 0 -0.4651 5.2517 4.1090 H 0 0 0 0 0 0 -0.2686 5.1389 2.0538 N 0 0 0 0 0 0 0.0887 4.1056 1.3123 C 0 0 0 0 0 0 0.2527 -0.7704 0.3102 O 0 0 0 0 0 0 0.3426 -0.8675 -3.8079 H 0 0 0 0 0 0 0.4974 -2.3554 -4.6845 H 0 0 0 0 0 0 -0.3492 -2.3449 -3.1484 H 0 0 0 0 0 0 3.9862 -1.8780 -3.2622 H 0 0 0 0 0 0 3.0770 -2.0510 -4.7524 H 0 0 0 0 0 0 2.9559 -0.5735 -3.8475 H 0 0 0 0 0 0 2.9223 -3.9924 -2.2344 H 0 0 0 0 0 0 1.1951 -4.1813 -2.1874 H 0 0 0 0 0 0 1.1523 -4.5136 -4.6770 H 0 0 0 0 0 0 2.8845 -4.2993 -4.7397 H 0 0 0 0 0 0 4.4305 -6.0024 -3.8273 H 0 0 0 0 0 0 4.7368 -8.3990 -3.2740 H 0 0 0 0 0 0 0.4680 -8.9293 -3.1213 H 0 0 0 0 0 0 0.1389 -6.5369 -3.6712 H 0 0 0 0 0 0 1.5015 -12.3866 -2.5804 H 0 0 0 0 0 0 0.5759 -13.3118 -0.4845 H 0 0 0 0 0 0 2.0836 -9.8927 1.6830 H 0 0 0 0 0 0 3.0307 -8.9867 -0.4205 H 0 0 0 0 0 0 -0.8195 -13.1334 1.0688 H 0 0 0 0 0 0 -0.7952 -13.2978 2.8213 H 0 0 0 0 0 0 1.0854 0.2398 -2.0657 H 0 0 0 0 0 0 2.7758 0.2071 -1.5915 H 0 0 0 0 0 0 1.7169 2.2039 -0.0643 H 0 0 0 0 0 0 0.0192 1.7560 -0.2638 H 0 0 0 0 0 0 0.2220 2.8154 4.3164 H 0 0 0 0 0 0 0.1352 4.2399 0.2412 H 0 0 0 0 0 0 -0.1586 -0.4547 1.1131 H 0 0 0 0 0 0 1.8085 -1.6952 -1.5698 N 0 3 0 0 0 0 2.5724 -2.0744 -1.0309 H 0 0 0 0 0 0 0.9534 -1.9784 -1.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 61 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 M CHG 1 61 1 M END > ZINC02007110 > 23_S_33_25_22_24 > 6.96822 > 6.55919e-05 > 1 > 23_S_33_25_22_24 > 23_S_33_25_22_24 > ZINC02007110-572 $$$$ ZINC02008910 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.6004 5.0662 6.4053 C 0 0 0 0 0 0 -0.9488 4.9642 5.1599 C 0 0 0 0 0 0 -0.2621 3.7841 4.8074 C 0 0 0 0 0 0 -0.2081 2.7206 5.7362 C 0 0 0 0 0 0 -0.8605 2.8298 6.9801 C 0 0 0 0 0 0 -1.5717 3.9991 7.3307 C 0 0 0 0 0 0 -2.2629 4.0992 8.6313 C 0 0 0 0 0 0 -2.3064 5.3060 9.3555 C 0 0 0 0 0 0 -2.9752 5.3467 10.5891 C 0 0 0 0 0 0 -3.5908 4.2797 11.1297 N 0 0 0 0 0 0 -3.5571 3.1122 10.4423 C 0 0 0 0 0 0 -2.9078 2.9857 9.2008 C 0 0 0 0 0 0 -4.2504 1.9266 11.0586 C 0 0 0 0 0 0 -4.2707 0.8130 10.5404 O 0 0 0 0 0 0 -4.8395 2.1916 12.2152 N 0 0 0 0 0 0 0.4263 3.6880 3.4775 C 0 0 0 0 0 0 0.9231 4.6707 2.9345 O 0 0 0 0 0 0 0.3905 2.4799 2.9028 N 0 0 0 0 0 0 0.9458 2.1984 1.5887 C 0 0 0 0 0 0 0.7889 0.7321 1.2408 C 0 0 0 0 0 0 0.0912 0.2843 0.1802 C 0 0 0 0 0 0 -0.1149 -1.1267 -0.2134 C 0 0 0 0 0 0 0.1773 -2.1875 0.6797 C 0 0 0 0 0 0 -0.0248 -3.5349 0.3022 C 0 0 0 0 0 0 -0.5140 -3.8307 -0.9877 C 0 0 0 0 0 0 -0.7895 -2.7859 -1.8891 C 0 0 0 0 0 0 -0.5880 -1.4446 -1.5127 C 0 0 0 0 0 0 -0.8562 -0.4785 -2.4374 O 0 0 0 0 0 0 0.2646 -4.6168 1.2418 C 0 0 0 0 0 0 -0.6086 -5.6087 1.4163 N 0 0 0 0 0 0 -2.1354 5.9734 6.6463 H 0 0 0 0 0 0 -0.9813 5.7950 4.4681 H 0 0 0 0 0 0 0.3445 1.8205 5.5126 H 0 0 0 0 0 0 -0.8032 2.0104 7.6819 H 0 0 0 0 0 0 -1.8221 6.1961 8.9827 H 0 0 0 0 0 0 -3.0143 6.2628 11.1597 H 0 0 0 0 0 0 -2.9248 2.0322 8.6928 H 0 0 0 0 0 0 -4.7289 3.1553 12.5089 H 0 0 0 0 0 0 -5.3373 1.4896 12.7306 H 0 0 0 0 0 0 -0.1123 1.7605 3.3952 H 0 0 0 0 0 0 2.0062 2.4587 1.5751 H 0 0 0 0 0 0 0.4548 2.8292 0.8446 H 0 0 0 0 0 0 1.2950 0.0491 1.9056 H 0 0 0 0 0 0 -0.3877 1.0305 -0.4370 H 0 0 0 0 0 0 0.5276 -1.9713 1.6779 H 0 0 0 0 0 0 -0.6647 -4.8534 -1.3061 H 0 0 0 0 0 0 -1.1523 -3.0086 -2.8838 H 0 0 0 0 0 0 -0.6019 0.3978 -2.1914 H 0 0 0 0 0 0 1.6398 -5.3378 2.6075 H 0 0 0 0 0 0 -1.4968 -5.5600 0.9326 H 0 0 0 0 0 0 -0.4507 -6.3907 2.0343 H 0 0 0 0 0 0 1.4035 -4.6234 1.9347 N 0 3 0 0 0 0 2.1010 -3.9207 1.7261 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 52 2 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 49 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02008910 > -70.9185 > 5.52275e-05 > 1 > ZINC02008910-573 $$$$ ZINC02009651 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9683 -4.8920 3.6643 C 0 0 0 0 0 0 -3.3473 -4.4978 2.3393 C 0 0 0 0 0 0 -2.8853 -3.1814 2.1331 C 0 0 0 0 0 0 -2.3095 -2.8003 0.9040 C 0 0 0 0 0 0 -2.2023 -3.7673 -0.1260 C 0 0 0 0 0 0 -2.6388 -5.0920 0.0805 C 0 0 0 0 0 0 -3.2260 -5.4508 1.3095 C 0 0 0 0 0 0 -2.5254 -6.0192 -0.9205 O 0 0 0 0 0 0 -0.9912 -6.6746 -1.2107 S 0 0 0 0 0 0 -1.1166 -7.6278 -2.3225 O 0 0 0 0 0 0 -0.0413 -5.5502 -1.2992 O 0 0 0 0 0 0 -0.7154 -7.5676 0.3260 C 0 0 0 0 0 0 0.4169 -7.2290 1.0986 C 0 0 0 0 0 0 0.6727 -7.8993 2.3110 C 0 0 0 0 0 0 -0.2042 -8.9089 2.7515 C 0 0 0 0 0 0 -1.3350 -9.2466 1.9821 C 0 0 0 0 0 0 -1.5994 -8.5810 0.7674 C 0 0 0 0 0 0 -3.0160 -9.0251 -0.1166 Cl 0 0 0 0 0 0 -1.8841 -1.4939 0.7861 O 0 0 0 0 0 0 -1.1740 -1.1273 -0.3916 C 0 0 0 0 0 0 -0.7355 0.3263 -0.3529 C 0 0 0 0 0 0 0.4277 0.7307 -1.0410 C 0 0 0 0 0 0 0.8271 2.0816 -1.0208 C 0 0 0 0 0 0 0.0634 3.0358 -0.3179 C 0 0 0 0 0 0 -1.1076 2.6400 0.3676 C 0 0 0 0 0 0 -1.5048 1.2842 0.3431 C 0 0 0 0 0 0 -1.9034 3.6217 1.1009 C 0 0 0 0 0 0 -2.1857 4.8054 0.5564 N 0 0 0 0 0 0 -3.2144 -5.3293 4.3195 H 0 0 0 0 0 0 -4.4023 -4.0282 4.1689 H 0 0 0 0 0 0 -4.7615 -5.6263 3.5181 H 0 0 0 0 0 0 -2.9725 -2.4522 2.9254 H 0 0 0 0 0 0 -1.7750 -3.5280 -1.0879 H 0 0 0 0 0 0 -3.5862 -6.4591 1.4601 H 0 0 0 0 0 0 1.0902 -6.4565 0.7549 H 0 0 0 0 0 0 1.5426 -7.6433 2.9003 H 0 0 0 0 0 0 -0.0088 -9.4284 3.6793 H 0 0 0 0 0 0 -2.0050 -10.0227 2.3241 H 0 0 0 0 0 0 -1.8067 -1.2606 -1.2705 H 0 0 0 0 0 0 -0.2942 -1.7634 -0.5070 H 0 0 0 0 0 0 1.0187 0.0053 -1.5840 H 0 0 0 0 0 0 1.7254 2.3817 -1.5441 H 0 0 0 0 0 0 0.3941 4.0655 -0.2999 H 0 0 0 0 0 0 -2.4076 0.9672 0.8483 H 0 0 0 0 0 0 -2.9237 3.9731 2.8686 H 0 0 0 0 0 0 -1.8970 4.9729 -0.3989 H 0 0 0 0 0 0 -2.7148 5.5240 1.0267 H 0 0 0 0 0 0 -2.3559 3.3427 2.3233 N 0 3 0 0 0 0 -2.0847 2.4607 2.7401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 48 2 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02009651 > 26.2401 > 9.68069e-05 > 1 > ZINC02009651-574 $$$$ ZINC02009860 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.0327 2.3031 1.8114 C 0 0 0 0 0 0 -0.1221 1.2889 1.8069 C 0 0 1 0 0 0 0.3331 0.2984 1.7713 H 0 0 0 0 0 0 -0.9578 1.3824 3.1082 C 0 0 0 0 0 0 -2.1423 0.3849 3.2291 C 0 0 0 0 0 0 -1.8338 -1.0068 2.6829 C 0 0 0 0 0 0 -2.6422 -1.5503 1.6600 C 0 0 0 0 0 0 -2.3272 -2.7972 1.0896 C 0 0 0 0 0 0 -1.2145 -3.5226 1.5503 C 0 0 0 0 0 0 -0.4234 -3.0075 2.5950 C 0 0 0 0 0 0 -0.7328 -1.7546 3.1598 C 0 0 0 0 0 0 -0.9130 -4.7170 0.9709 O 0 0 0 0 0 0 -2.7593 0.3486 4.6234 C 0 0 0 0 0 0 -1.9782 0.0739 5.7701 C 0 0 0 0 0 0 -2.5689 0.0476 7.0489 C 0 0 0 0 0 0 -3.9473 0.2954 7.1929 C 0 0 0 0 0 0 -4.7320 0.5656 6.0582 C 0 0 0 0 0 0 -4.1428 0.5903 4.7799 C 0 0 0 0 0 0 -4.5342 0.2758 8.4222 O 0 0 0 0 0 0 -0.6686 0.5797 -0.5353 C 0 0 0 0 0 0 -1.8418 0.6389 -1.5261 C 0 0 1 0 0 0 -1.7740 1.5428 -2.1356 H 0 0 0 0 0 0 -1.9232 -0.5948 -2.4356 C 0 0 0 0 0 0 -2.9140 -0.3067 -3.4078 O 0 0 0 0 0 0 -3.2094 -1.2738 -4.3438 C 0 0 0 0 0 0 -2.5998 -2.5535 -4.3921 C 0 0 0 0 0 0 -2.9686 -3.4804 -5.3868 C 0 0 0 0 0 0 -3.9453 -3.1431 -6.3419 C 0 0 0 0 0 0 -4.5543 -1.8756 -6.3015 C 0 0 0 0 0 0 -4.1863 -0.9492 -5.3070 C 0 0 0 0 0 0 -3.0272 0.6908 -0.7483 O 0 0 0 0 0 0 0.6736 3.3322 1.8638 H 0 0 0 0 0 0 1.6852 2.1465 2.6724 H 0 0 0 0 0 0 1.6568 2.2108 0.9213 H 0 0 0 0 0 0 -0.2664 1.2004 3.9315 H 0 0 0 0 0 0 -1.3269 2.3974 3.2658 H 0 0 0 0 0 0 -2.9214 0.7880 2.5802 H 0 0 0 0 0 0 -3.5130 -1.0206 1.3002 H 0 0 0 0 0 0 -2.9477 -3.2076 0.3048 H 0 0 0 0 0 0 0.4254 -3.5639 2.9670 H 0 0 0 0 0 0 -0.1113 -1.3740 3.9567 H 0 0 0 0 0 0 -0.3212 -5.2614 1.4698 H 0 0 0 0 0 0 -0.9211 -0.1247 5.6889 H 0 0 0 0 0 0 -1.9568 -0.1652 7.9133 H 0 0 0 0 0 0 -5.7910 0.7502 6.1714 H 0 0 0 0 0 0 -4.7721 0.7925 3.9257 H 0 0 0 0 0 0 -3.9541 0.0509 9.1333 H 0 0 0 0 0 0 -0.5682 -0.4431 -0.1657 H 0 0 0 0 0 0 0.2748 0.8427 -1.0164 H 0 0 0 0 0 0 -0.9641 -0.7615 -2.9295 H 0 0 0 0 0 0 -2.1727 -1.4882 -1.8590 H 0 0 0 0 0 0 -1.8473 -2.8572 -3.6813 H 0 0 0 0 0 0 -2.5020 -4.4548 -5.4186 H 0 0 0 0 0 0 -4.2274 -3.8555 -7.1047 H 0 0 0 0 0 0 -5.3046 -1.6139 -7.0341 H 0 0 0 0 0 0 -4.6606 0.0211 -5.2865 H 0 0 0 0 0 0 -3.7543 0.5281 -1.3477 H 0 0 0 0 0 0 -0.9622 1.4783 0.6015 N 0 3 0 0 0 0 -0.9756 2.4405 0.2990 H 0 0 0 0 0 0 -1.9276 1.2192 0.7895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 58 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC02009860 > 2_S_58_4_1_3 > 21_S_31_23_20_22 > 18.7153 > 5.43045e-05 > 1 > 2_S_58_4_1_3 > 21_S_31_23_20_22 > 2_S_58_4_1_3 > 21_S_31_23_20_22 > ZINC02009860-575 $$$$ ZINC02012433 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -0.1413 -0.1545 -2.5776 C 0 0 0 0 0 0 0.3192 1.2830 -2.2755 C 0 0 1 0 0 0 1.4098 1.2900 -2.2162 H 0 0 0 0 0 0 -0.1018 2.2368 -3.4098 C 0 0 0 0 0 0 0.5709 3.6208 -3.3444 C 0 0 0 0 0 0 0.0118 4.5786 -4.4077 C 0 0 0 0 0 0 0.6849 5.9663 -4.3925 C 0 0 0 0 0 0 -0.0624 6.9823 -5.2624 C 0 0 0 0 0 0 -1.2846 7.0541 -5.1671 O 0 0 0 0 0 0 0.6896 7.7535 -6.0672 N 0 0 0 0 0 0 0.2784 8.7647 -6.9793 C 0 0 0 0 0 0 1.2561 9.6899 -7.4037 C 0 0 0 0 0 0 0.9271 10.7092 -8.3190 C 0 0 0 0 0 0 -0.3812 10.8139 -8.8355 C 0 0 0 0 0 0 -1.3585 9.8863 -8.4183 C 0 0 0 0 0 0 -1.0337 8.8656 -7.5031 C 0 0 0 0 0 0 -0.7320 11.9231 -9.8184 C 0 0 0 0 0 0 -1.0572 13.0218 -9.1393 F 0 0 0 0 0 0 0.3100 12.1950 -10.6047 F 0 0 0 0 0 0 -1.7614 11.5709 -10.5892 F 0 0 0 0 0 0 0.4127 1.2429 0.2344 C 0 0 0 0 0 0 -0.4280 1.6523 1.4524 C 0 0 2 0 0 0 -0.3863 2.7353 1.5902 H 0 0 0 0 0 0 0.0750 0.9972 2.7246 C 0 0 0 0 0 0 -0.4050 -0.2686 3.1393 C 0 0 0 0 0 0 0.0830 -0.8648 4.3213 C 0 0 0 0 0 0 1.0576 -0.1984 5.0890 C 0 0 0 0 0 0 1.5357 1.0538 4.6735 C 0 0 0 0 0 0 1.0509 1.6568 3.5013 C 0 0 0 0 0 0 2.4797 1.6598 5.4357 O 0 0 0 0 0 0 1.5649 -0.7336 6.2380 O 0 0 0 0 0 0 -1.7659 1.3145 1.1418 O 0 0 0 0 0 0 -1.2283 -0.2297 -2.6383 H 0 0 0 0 0 0 0.2569 -0.4969 -3.5346 H 0 0 0 0 0 0 0.2008 -0.8692 -1.8288 H 0 0 0 0 0 0 0.1538 1.7871 -4.3718 H 0 0 0 0 0 0 -1.1882 2.3475 -3.4217 H 0 0 0 0 0 0 0.4285 4.0746 -2.3636 H 0 0 0 0 0 0 1.6483 3.5128 -3.4832 H 0 0 0 0 0 0 0.1250 4.1416 -5.4015 H 0 0 0 0 0 0 -1.0634 4.6878 -4.2510 H 0 0 0 0 0 0 0.6969 6.3657 -3.3779 H 0 0 0 0 0 0 1.7246 5.8819 -4.7110 H 0 0 0 0 0 0 1.6856 7.6321 -5.9822 H 0 0 0 0 0 0 2.2674 9.6364 -7.0274 H 0 0 0 0 0 0 1.6794 11.4196 -8.6301 H 0 0 0 0 0 0 -2.3649 9.9582 -8.8045 H 0 0 0 0 0 0 -1.8109 8.1698 -7.2243 H 0 0 0 0 0 0 0.4722 0.1546 0.1900 H 0 0 0 0 0 0 1.4344 1.6167 0.3211 H 0 0 0 0 0 0 -1.1490 -0.7953 2.5579 H 0 0 0 0 0 0 -0.2934 -1.8301 4.6283 H 0 0 0 0 0 0 1.4382 2.6241 3.2153 H 0 0 0 0 0 0 2.6393 1.0801 6.1739 H 0 0 0 0 0 0 1.1796 -1.5614 6.4860 H 0 0 0 0 0 0 -2.2926 1.4484 1.9246 H 0 0 0 0 0 0 -0.2346 1.7602 -0.9882 N 0 3 0 0 0 0 -1.2100 1.4952 -0.8873 H 0 0 0 0 0 0 -0.1966 2.7676 -0.9600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 57 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02012433 > 2_S_57_4_1_3 > 22_S_32_21_24_23 > -1.84134 > 8.19996e-05 > 1 > 2_S_57_4_1_3 > 22_S_32_21_24_23 > 2_S_57_4_1_3 > 22_S_32_21_24_23 > ZINC02012433-576 $$$$ ZINC02016004 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4182 5.8757 2.9047 C 0 0 0 0 0 0 -1.2713 5.0645 2.8084 C 0 0 0 0 0 0 -1.1702 4.1235 1.7628 C 0 0 0 0 0 0 -2.1937 4.0135 0.8012 C 0 0 0 0 0 0 -3.3383 4.8293 0.9037 C 0 0 0 0 0 0 -3.4643 5.7671 1.9585 C 0 0 0 0 0 0 -4.6617 6.6530 2.0956 C 0 0 0 0 0 0 -4.7940 7.4531 3.0224 O 0 0 0 0 0 0 -5.5655 6.4731 1.1021 O 0 0 0 0 0 0 -6.7037 7.2403 1.0460 C 0 0 0 0 0 0 -7.9613 6.6183 1.1894 C 0 0 0 0 0 0 -9.1460 7.3762 1.1026 C 0 0 0 0 0 0 -9.0788 8.7645 0.8599 C 0 0 0 0 0 0 -7.8256 9.3853 0.6999 C 0 0 0 0 0 0 -6.6419 8.6279 0.7862 C 0 0 0 0 0 0 -10.5346 9.7591 0.7392 S 0 0 0 0 0 0 -11.9816 8.7307 1.1071 C 0 0 0 0 0 0 -13.2705 9.5630 1.0561 C 0 0 0 0 0 0 -14.4550 8.7506 1.3508 N 0 0 0 0 0 0 -15.1580 8.0842 0.4295 C 0 0 0 0 0 0 -14.9059 8.0291 -0.7717 O 0 0 0 0 0 0 -16.3353 7.3514 1.0539 C 0 0 0 0 0 0 -16.1948 7.6860 2.5428 C 0 0 0 0 0 0 -14.9556 8.5670 2.5767 C 0 0 0 0 0 0 -14.4924 9.0173 3.6217 O 0 0 0 0 0 0 -0.0006 3.2887 1.6368 N 0 0 0 0 0 0 0.4995 2.5594 2.6549 C 0 0 0 0 0 0 0.2402 1.9189 4.6131 H 0 0 0 0 0 0 1.6471 1.9009 2.4824 N 0 0 0 0 0 0 -2.4904 6.5999 3.7063 H 0 0 0 0 0 0 -0.4758 5.1935 3.5293 H 0 0 0 0 0 0 -2.1236 3.3084 -0.0154 H 0 0 0 0 0 0 -4.1163 4.7282 0.1590 H 0 0 0 0 0 0 -8.0216 5.5552 1.3692 H 0 0 0 0 0 0 -10.0943 6.8767 1.2204 H 0 0 0 0 0 0 -7.7741 10.4476 0.5092 H 0 0 0 0 0 0 -5.6883 9.1188 0.6582 H 0 0 0 0 0 0 -12.0297 7.9183 0.3808 H 0 0 0 0 0 0 -11.8562 8.2889 2.0966 H 0 0 0 0 0 0 -13.2035 10.3912 1.7643 H 0 0 0 0 0 0 -13.3739 10.0236 0.0717 H 0 0 0 0 0 0 -16.2583 6.2811 0.8626 H 0 0 0 0 0 0 -17.2721 7.7203 0.6359 H 0 0 0 0 0 0 -16.0419 6.7958 3.1529 H 0 0 0 0 0 0 -17.0563 8.2344 2.9244 H 0 0 0 0 0 0 0.3006 3.0399 0.7048 H 0 0 0 0 0 0 2.1948 2.0035 1.6369 H 0 0 0 0 0 0 2.0487 1.3166 3.2033 H 0 0 0 0 0 0 -0.1198 2.4527 3.8344 N 0 3 0 0 0 0 -1.0117 2.9164 3.9693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 29 1 0 0 0 27 49 2 0 0 0 28 49 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02016004 > 2.65426 > 9.32023e-05 > 1 > ZINC02016004-577 $$$$ ZINC02022312 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.4163 3.1477 0.0822 C 0 0 0 0 0 0 -1.4684 2.0467 -0.7939 C 0 0 0 0 0 0 -0.3969 1.1344 -0.8442 C 0 0 0 0 0 0 0.7333 1.3224 -0.0204 C 0 0 0 0 0 0 0.7802 2.4248 0.8600 C 0 0 0 0 0 0 -0.2928 3.3356 0.9099 C 0 0 0 0 0 0 1.9029 0.3514 -0.0978 C 0 0 0 0 0 0 2.6954 0.4188 -1.4270 C 0 0 2 0 0 0 2.1222 -0.1620 -2.1536 H 0 0 0 0 0 0 4.1043 -0.2069 -1.2884 C 0 0 1 0 0 0 4.0137 -1.1453 -0.7377 H 0 0 0 0 0 0 4.8071 -0.5023 -2.6266 C 0 0 0 0 0 0 6.0616 -1.3717 -2.4655 C 0 0 0 0 0 0 6.6284 -1.6185 -3.7425 O 0 0 0 0 0 0 7.6964 -2.4159 -3.8396 C 0 0 0 0 0 0 8.2318 -2.9752 -2.8847 O 0 0 0 0 0 0 8.0497 -2.4783 -5.1764 N 0 0 0 0 0 0 9.1095 -3.1947 -5.7941 C 0 0 0 0 0 0 10.0698 -3.9565 -5.0843 C 0 0 0 0 0 0 11.0916 -4.6350 -5.7768 C 0 0 0 0 0 0 11.1672 -4.5604 -7.1801 C 0 0 0 0 0 0 10.2181 -3.8039 -7.8920 C 0 0 0 0 0 0 9.1958 -3.1247 -7.2013 C 0 0 0 0 0 0 4.9079 0.6797 -0.5333 O 0 0 0 0 0 0 2.7673 1.7998 -1.9109 N 0 0 0 0 0 0 2.7322 2.1817 -3.1917 C 0 0 0 0 0 0 2.7377 1.3861 -4.1285 O 0 0 0 0 0 0 2.6035 3.6601 -3.4200 C 0 0 0 0 0 0 3.1830 4.5940 -2.5275 C 0 0 0 0 0 0 3.0604 5.9773 -2.7662 C 0 0 0 0 0 0 2.3669 6.4388 -3.9010 C 0 0 0 0 0 0 1.8006 5.5168 -4.8014 C 0 0 0 0 0 0 1.9229 4.1338 -4.5632 C 0 0 0 0 0 0 -2.2389 3.8474 0.1198 H 0 0 0 0 0 0 -2.3301 1.9029 -1.4297 H 0 0 0 0 0 0 -0.4433 0.2965 -1.5251 H 0 0 0 0 0 0 1.6367 2.5798 1.5008 H 0 0 0 0 0 0 -0.2552 4.1792 1.5841 H 0 0 0 0 0 0 2.5710 0.5557 0.7403 H 0 0 0 0 0 0 1.5355 -0.6627 0.0646 H 0 0 0 0 0 0 4.1119 -1.0217 -3.2877 H 0 0 0 0 0 0 5.0724 0.4239 -3.1364 H 0 0 0 0 0 0 6.7931 -0.8703 -1.8299 H 0 0 0 0 0 0 5.8053 -2.3174 -1.9855 H 0 0 0 0 0 0 7.4481 -1.9370 -5.7753 H 0 0 0 0 0 0 10.0502 -4.0378 -4.0086 H 0 0 0 0 0 0 11.8189 -5.2135 -5.2261 H 0 0 0 0 0 0 11.9523 -5.0820 -7.7085 H 0 0 0 0 0 0 10.2735 -3.7438 -8.9691 H 0 0 0 0 0 0 8.4766 -2.5491 -7.7653 H 0 0 0 0 0 0 4.9427 1.5020 -0.9999 H 0 0 0 0 0 0 2.6152 2.5230 -1.2250 H 0 0 0 0 0 0 3.7322 4.2628 -1.6587 H 0 0 0 0 0 0 3.5028 6.6863 -2.0811 H 0 0 0 0 0 0 2.2744 7.4996 -4.0848 H 0 0 0 0 0 0 1.2742 5.8688 -5.6769 H 0 0 0 0 0 0 1.4902 3.4299 -5.2608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02022312 > 8_R_25_10_7_9 > 10_R_24_8_12_11 > -12.6741 > 6.9656e-05 > 1 > 8_R_25_10_7_9 > 10_R_24_8_12_11 > 8_R_25_10_7_9 > 10_R_24_8_12_11 > ZINC02022312-578 $$$$ ZINC02028182 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.0923 -3.6563 -0.2289 C 0 0 0 0 0 0 9.9267 -2.5393 -0.4310 C 0 0 0 0 0 0 10.1373 -1.6184 0.6144 C 0 0 0 0 0 0 9.5175 -1.8161 1.8657 C 0 0 0 0 0 0 8.6771 -2.9312 2.0639 C 0 0 0 0 0 0 8.4664 -3.8515 1.0180 C 0 0 0 0 0 0 9.7434 -0.8307 2.9925 C 0 0 0 0 0 0 8.6567 0.0757 3.0702 O 0 0 0 0 0 0 8.6512 1.0011 4.0442 C 0 0 0 0 0 0 9.5360 1.1545 4.8798 O 0 0 0 0 0 0 7.4148 1.8968 4.0120 C 0 0 0 0 0 0 5.8732 0.9336 4.1387 S 0 0 0 0 0 0 5.3139 0.6074 2.4961 C 0 0 0 0 0 0 4.0412 0.9719 1.9994 C 0 0 0 0 0 0 3.7013 0.6153 0.6650 C 0 0 0 0 0 0 4.6577 -0.1007 -0.1146 C 0 0 0 0 0 0 5.9164 -0.4441 0.4519 C 0 0 0 0 0 0 6.8785 -1.1293 -0.1992 N 0 0 0 0 0 0 4.3495 -0.4851 -1.4903 C 0 0 0 0 0 0 4.1207 -0.7951 -2.5776 N 0 0 0 0 0 0 2.3803 0.9727 0.1001 C 0 0 0 0 0 0 1.2961 0.0713 0.1913 C 0 0 0 0 0 0 0.0397 0.4054 -0.3481 C 0 0 0 0 0 0 -0.1493 1.6453 -0.9830 C 0 0 0 0 0 0 0.9216 2.5540 -1.0784 C 0 0 0 0 0 0 2.1791 2.2173 -0.5395 C 0 0 0 0 0 0 -1.3720 1.9494 -1.4983 O 0 0 0 0 0 0 3.0973 1.7047 2.8404 C 0 0 0 0 0 0 2.3488 2.2861 3.5001 N 0 0 0 0 0 0 8.9571 -4.3810 -1.0214 H 0 0 0 0 0 0 10.4302 -2.4055 -1.3797 H 0 0 0 0 0 0 10.7979 -0.7750 0.4610 H 0 0 0 0 0 0 8.2150 -3.0987 3.0281 H 0 0 0 0 0 0 7.8492 -4.7253 1.1815 H 0 0 0 0 0 0 10.6752 -0.2866 2.8283 H 0 0 0 0 0 0 9.8476 -1.3751 3.9330 H 0 0 0 0 0 0 7.4133 2.5009 3.1052 H 0 0 0 0 0 0 7.4680 2.5830 4.8581 H 0 0 0 0 0 0 6.7454 -1.4822 -1.1405 H 0 0 0 0 0 0 7.7173 -1.4846 0.2520 H 0 0 0 0 0 0 1.4116 -0.8869 0.6775 H 0 0 0 0 0 0 -0.7868 -0.2883 -0.2747 H 0 0 0 0 0 0 0.7863 3.5109 -1.5626 H 0 0 0 0 0 0 2.9863 2.9311 -0.6222 H 0 0 0 0 0 0 -1.4481 2.8101 -1.8823 H 0 0 0 0 0 0 6.1818 -0.0718 1.7210 N 0 3 0 0 0 0 7.0843 -0.3019 2.1562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 2 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02028182 > 21.6306 > 0.00016427 > 1 > ZINC02028182-579 $$$$ ZINC02072205 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7504 3.6522 0.6554 C 0 0 0 0 0 0 -0.5409 2.1524 0.6237 C 0 0 0 0 0 0 -0.5589 1.4097 1.8205 C 0 0 0 0 0 0 -0.3628 0.0154 1.7951 C 0 0 0 0 0 0 -0.1498 -0.6553 0.5661 C 0 0 0 0 0 0 -0.1226 0.0984 -0.6271 C 0 0 0 0 0 0 -0.3188 1.4924 -0.6007 C 0 0 0 0 0 0 0.0704 -2.0557 0.4500 N 0 0 0 0 0 0 -0.1064 -3.0369 1.3541 C 0 0 0 0 0 0 -0.5392 -2.8731 2.4915 O 0 0 0 0 0 0 0.2278 -4.4531 0.8927 C 0 0 0 0 0 0 1.7261 -4.5633 -0.1330 S 0 0 0 0 0 0 1.7792 -6.3474 -0.4344 C 0 0 0 0 0 0 2.8962 -6.6794 -1.1961 N 0 0 0 0 0 0 3.5352 -5.9561 -1.4832 H 0 0 0 0 0 0 3.1963 -7.9341 -1.5799 C 0 0 0 0 0 0 4.2056 -8.1612 -2.2405 O 0 0 0 0 0 0 2.2439 -8.9516 -1.1411 C 0 0 0 0 0 0 1.1657 -8.6014 -0.3943 C 0 0 0 0 0 0 0.9494 -7.2634 -0.0433 N 0 0 0 0 0 0 0.2067 -9.5177 0.0706 N 0 0 0 0 0 0 0.3793 -11.2316 0.1521 S 0 0 0 0 0 0 -0.8393 -11.7322 0.8037 O 0 0 0 0 0 0 0.7758 -11.7245 -1.1755 O 0 0 0 0 0 0 1.7376 -11.4254 1.3035 C 0 0 0 0 0 0 2.9890 -11.8824 0.8465 C 0 0 0 0 0 0 4.0595 -12.0065 1.7544 C 0 0 0 0 0 0 3.8759 -11.6748 3.1141 C 0 0 0 0 0 0 2.6172 -11.2229 3.5659 C 0 0 0 0 0 0 1.5459 -11.0965 2.6591 C 0 0 0 0 0 0 5.0267 -11.8136 4.0893 C 0 0 0 0 0 0 -1.2058 4.0028 -0.2712 H 0 0 0 0 0 0 -1.4060 3.9358 1.4793 H 0 0 0 0 0 0 0.2042 4.1628 0.7845 H 0 0 0 0 0 0 -0.7210 1.9042 2.7673 H 0 0 0 0 0 0 -0.3745 -0.5123 2.7364 H 0 0 0 0 0 0 0.0447 -0.3845 -1.5786 H 0 0 0 0 0 0 -0.2978 2.0522 -1.5245 H 0 0 0 0 0 0 0.3972 -2.3674 -0.4505 H 0 0 0 0 0 0 0.3562 -5.0880 1.7704 H 0 0 0 0 0 0 -0.6225 -4.8498 0.3373 H 0 0 0 0 0 0 2.4305 -9.9710 -1.4391 H 0 0 0 0 0 0 -0.4640 -9.1482 0.7398 H 0 0 0 0 0 0 3.1220 -12.1334 -0.1961 H 0 0 0 0 0 0 5.0190 -12.3580 1.4020 H 0 0 0 0 0 0 2.4678 -10.9742 4.6071 H 0 0 0 0 0 0 0.5774 -10.7546 2.9936 H 0 0 0 0 0 0 5.0402 -12.8172 4.5151 H 0 0 0 0 0 0 5.9818 -11.6386 3.5928 H 0 0 0 0 0 0 4.9369 -11.0957 4.9052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02072205 > -30.439 > 8.94328e-05 > 1 > ZINC02072205-580 $$$$ ZINC02072205 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.3694 3.6177 0.7799 C 0 0 0 0 0 0 -0.2607 2.1102 0.6809 C 0 0 0 0 0 0 -0.8362 1.2920 1.6728 C 0 0 0 0 0 0 -0.7352 -0.1099 1.5848 C 0 0 0 0 0 0 -0.0578 -0.7116 0.4964 C 0 0 0 0 0 0 0.5248 0.1161 -0.4873 C 0 0 0 0 0 0 0.4233 1.5175 -0.3984 C 0 0 0 0 0 0 0.1029 -2.1153 0.3347 N 0 0 0 0 0 0 -0.5017 -3.1367 0.9685 C 0 0 0 0 0 0 -1.3507 -3.0130 1.8469 O 0 0 0 0 0 0 -0.1053 -4.5547 0.5533 C 0 0 0 0 0 0 1.1365 -4.6567 -0.7782 S 0 0 0 0 0 0 1.4508 -6.4429 -0.9837 C 0 0 0 0 0 0 2.3400 -6.9167 -1.8010 N 0 0 0 0 0 0 -0.1000 -6.8559 0.3715 H 0 0 0 0 0 0 2.5259 -8.2999 -1.9183 C 0 0 0 0 0 0 3.3583 -8.7763 -2.6866 O 0 0 0 0 0 0 1.6922 -9.1643 -1.0783 C 0 0 0 0 0 0 0.7876 -8.6241 -0.2320 C 0 0 0 0 0 0 0.6450 -7.2441 -0.1802 N 0 0 0 0 0 0 -0.0304 -9.4037 0.6149 N 0 0 0 0 0 0 0.1051 -11.1021 0.8998 S 0 0 0 0 0 0 -0.9192 -11.4166 1.9053 O 0 0 0 0 0 0 0.1185 -11.7913 -0.3987 O 0 0 0 0 0 0 1.7089 -11.2454 1.6861 C 0 0 0 0 0 0 2.7647 -11.8982 1.0207 C 0 0 0 0 0 0 4.0295 -11.9828 1.6358 C 0 0 0 0 0 0 4.2344 -11.4175 2.9128 C 0 0 0 0 0 0 3.1696 -10.7716 3.5771 C 0 0 0 0 0 0 1.9043 -10.6841 2.9627 C 0 0 0 0 0 0 5.5945 -11.5133 3.5730 C 0 0 0 0 0 0 -0.3662 4.0752 -0.2099 H 0 0 0 0 0 0 -1.2930 3.9091 1.2809 H 0 0 0 0 0 0 0.4707 4.0190 1.3471 H 0 0 0 0 0 0 -1.3574 1.7340 2.5097 H 0 0 0 0 0 0 -1.1825 -0.6976 2.3715 H 0 0 0 0 0 0 1.0537 -0.3151 -1.3247 H 0 0 0 0 0 0 0.8735 2.1346 -1.1626 H 0 0 0 0 0 0 0.7463 -2.3983 -0.3898 H 0 0 0 0 0 0 0.2791 -5.0595 1.4401 H 0 0 0 0 0 0 -1.0121 -5.0717 0.2387 H 0 0 0 0 0 0 1.8335 -10.2293 -1.1692 H 0 0 0 0 0 0 -0.5551 -8.9374 1.3493 H 0 0 0 0 0 0 2.6008 -12.3280 0.0428 H 0 0 0 0 0 0 4.8391 -12.4833 1.1233 H 0 0 0 0 0 0 3.3183 -10.3444 4.5588 H 0 0 0 0 0 0 1.0814 -10.1968 3.4643 H 0 0 0 0 0 0 5.6703 -12.4371 4.1471 H 0 0 0 0 0 0 6.3905 -11.5062 2.8277 H 0 0 0 0 0 0 5.7618 -10.6742 4.2490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02072205 > 0.566676 > 0.000170965 > 1 > ZINC02072205-581 $$$$ ZINC02072205 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6113 2.6870 1.8370 C 0 0 0 0 0 0 -0.9599 1.3819 1.4292 C 0 0 0 0 0 0 0.4432 1.2875 1.3429 C 0 0 0 0 0 0 1.0520 0.0762 0.9619 C 0 0 0 0 0 0 0.2607 -1.0601 0.6666 C 0 0 0 0 0 0 -1.1445 -0.9540 0.7442 C 0 0 0 0 0 0 -1.7524 0.2576 1.1253 C 0 0 0 0 0 0 0.7938 -2.3133 0.2600 N 0 0 0 0 0 0 2.0479 -2.7914 0.3448 C 0 0 0 0 0 0 2.9981 -2.1800 0.8270 O 0 0 0 0 0 0 2.2774 -4.1986 -0.1989 C 0 0 0 0 0 0 0.7545 -5.1723 -0.4481 S 0 0 0 0 0 0 1.4344 -6.7605 -0.8594 C 0 0 0 0 0 0 2.6961 -6.8016 -1.2579 N 0 0 0 0 0 0 4.7141 -8.9330 -2.3221 H 0 0 0 0 0 0 3.1850 -8.0036 -1.5762 C 0 0 0 0 0 0 4.4737 -8.0788 -2.0047 O 0 0 0 0 0 0 2.4056 -9.1598 -1.4756 C 0 0 0 0 0 0 1.0860 -8.9900 -1.0283 C 0 0 0 0 0 0 0.5964 -7.7799 -0.7348 N 0 0 0 0 0 0 0.2258 -10.0065 -0.8975 N 0 0 0 0 0 0 0.5275 -11.5781 -0.2671 S 0 0 0 0 0 0 -0.7921 -12.0914 0.1281 O 0 0 0 0 0 0 1.3574 -12.2710 -1.2650 O 0 0 0 0 0 0 1.4940 -11.2296 1.1991 C 0 0 0 0 0 0 2.8883 -11.4276 1.1868 C 0 0 0 0 0 0 3.6464 -11.1129 2.3323 C 0 0 0 0 0 0 3.0091 -10.6007 3.4829 C 0 0 0 0 0 0 1.6105 -10.4100 3.4889 C 0 0 0 0 0 0 0.8507 -10.7240 2.3446 C 0 0 0 0 0 0 3.8248 -10.2635 4.7142 C 0 0 0 0 0 0 -1.7969 3.3052 0.9585 H 0 0 0 0 0 0 -2.5622 2.5084 2.3397 H 0 0 0 0 0 0 -0.9701 3.2444 2.5205 H 0 0 0 0 0 0 1.0629 2.1440 1.5656 H 0 0 0 0 0 0 2.1290 0.0476 0.8970 H 0 0 0 0 0 0 -1.7712 -1.8037 0.5162 H 0 0 0 0 0 0 -2.8296 0.3189 1.1822 H 0 0 0 0 0 0 0.1315 -2.9829 -0.1038 H 0 0 0 0 0 0 2.8160 -4.1213 -1.1437 H 0 0 0 0 0 0 2.9275 -4.7317 0.4956 H 0 0 0 0 0 0 2.7800 -10.1377 -1.7420 H 0 0 0 0 0 0 -0.7115 -9.6975 -0.7030 H 0 0 0 0 0 0 3.3678 -11.8189 0.3015 H 0 0 0 0 0 0 4.7163 -11.2667 2.3243 H 0 0 0 0 0 0 1.1159 -10.0230 4.3687 H 0 0 0 0 0 0 -0.2202 -10.5796 2.3374 H 0 0 0 0 0 0 3.8979 -11.1333 5.3676 H 0 0 0 0 0 0 4.8341 -9.9533 4.4416 H 0 0 0 0 0 0 3.3655 -9.4498 5.2764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02072205 > -155.836 > 7.17922e-05 > 1 > ZINC02072205-582 $$$$ ZINC02098701 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.8878 5.6797 -1.7618 C 0 0 0 0 0 0 5.9469 4.3795 -1.4160 C 0 0 0 0 0 0 4.7469 3.5220 -1.4065 C 0 0 0 0 0 0 3.5064 4.0204 -0.9532 C 0 0 0 0 0 0 2.3596 3.2033 -0.9525 C 0 0 0 0 0 0 2.4260 1.8743 -1.4200 C 0 0 0 0 0 0 3.6675 1.3698 -1.8738 C 0 0 0 0 0 0 4.8124 2.1896 -1.8702 C 0 0 0 0 0 0 1.2330 1.1038 -1.3724 N 0 0 0 0 0 0 0.9296 -0.0378 -2.0130 C 0 0 0 0 0 0 1.6284 -0.5737 -2.8703 O 0 0 0 0 0 0 -0.4301 -0.5900 -1.6892 C 0 0 0 0 0 0 -0.9555 -0.5203 -0.3764 C 0 0 0 0 0 0 -2.2267 -1.0578 -0.0895 C 0 0 0 0 0 0 -2.9784 -1.6769 -1.1060 C 0 0 0 0 0 0 -2.4560 -1.7652 -2.4098 C 0 0 0 0 0 0 -1.1850 -1.2291 -2.6981 C 0 0 0 0 0 0 -4.5336 -2.3318 -0.7515 Cl 0 0 0 0 0 0 7.1052 3.7478 -0.9919 N 0 0 0 0 0 0 8.3254 4.4013 -0.8595 N 0 0 0 0 0 0 9.3037 3.8685 -0.1192 C 0 0 0 0 0 0 9.1792 2.8003 0.4778 O 0 0 0 0 0 0 10.5821 4.6519 -0.0708 C 0 0 0 0 0 0 10.5372 6.0363 0.2206 C 0 0 0 0 0 0 11.7247 6.7827 0.3415 C 0 0 0 0 0 0 12.9703 6.1499 0.1824 C 0 0 0 0 0 0 13.0250 4.7732 -0.1063 C 0 0 0 0 0 0 11.8409 4.0145 -0.2449 C 0 0 0 0 0 0 11.9547 2.5880 -0.5979 N 0 3 0 0 0 0 12.7208 1.9008 0.0688 O 0 0 0 0 0 0 11.3462 2.1908 -1.5869 O 0 5 0 0 0 0 6.7518 6.3251 -1.7481 H 0 0 0 0 0 0 4.9557 6.1280 -2.0744 H 0 0 0 0 0 0 3.4315 5.0345 -0.5892 H 0 0 0 0 0 0 1.4273 3.6141 -0.5937 H 0 0 0 0 0 0 3.7696 0.3547 -2.2283 H 0 0 0 0 0 0 5.7443 1.7866 -2.2396 H 0 0 0 0 0 0 0.4856 1.4759 -0.8110 H 0 0 0 0 0 0 -0.3855 -0.0716 0.4243 H 0 0 0 0 0 0 -2.6258 -1.0045 0.9130 H 0 0 0 0 0 0 -3.0289 -2.2486 -3.1877 H 0 0 0 0 0 0 -0.7854 -1.3082 -3.7001 H 0 0 0 0 0 0 7.0646 2.8206 -0.5769 H 0 0 0 0 0 0 8.4388 5.2481 -1.3941 H 0 0 0 0 0 0 9.5885 6.5297 0.3806 H 0 0 0 0 0 0 11.6812 7.8382 0.5717 H 0 0 0 0 0 0 13.8842 6.7183 0.2829 H 0 0 0 0 0 0 13.9825 4.2880 -0.2338 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02098701 > 7.34095 > 8.10847e-05 > 1 > ZINC02098701-583 $$$$ ZINC02118568 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.4610 -2.1384 -0.4317 C 0 0 0 0 0 0 8.0286 -0.6792 -0.5825 C 0 0 0 0 0 0 7.3241 -0.2986 0.5910 O 0 0 0 0 0 0 6.8581 0.9931 0.6859 C 0 0 0 0 0 0 6.2162 1.3503 1.8871 C 0 0 0 0 0 0 5.6761 2.6379 2.0636 C 0 0 0 0 0 0 5.7641 3.5935 1.0253 C 0 0 0 0 0 0 6.4412 3.2536 -0.1635 C 0 0 0 0 0 0 6.9764 1.9634 -0.3385 C 0 0 0 0 0 0 5.1989 4.8929 1.1173 N 0 0 0 0 0 0 4.0620 5.2368 1.7444 C 0 0 0 0 0 0 3.3846 4.4612 2.4211 O 0 0 0 0 0 0 3.4986 6.6272 1.4448 C 0 0 0 0 0 0 2.2510 6.5978 0.1046 S 0 0 0 0 0 0 1.5881 4.9579 0.1158 C 0 0 0 0 0 0 2.1128 3.8782 -0.6318 C 0 0 0 0 0 0 1.6277 2.5712 -0.3605 C 0 0 0 0 0 0 0.6052 2.4079 0.6198 C 0 0 0 0 0 0 0.0975 3.5484 1.3041 C 0 0 0 0 0 0 -0.8582 3.4956 2.2552 N 0 0 0 0 0 0 0.0895 1.0776 0.9353 C 0 0 0 0 0 0 -0.3282 0.0335 1.1949 N 0 0 0 0 0 0 2.2021 1.4128 -1.0492 C 0 0 0 0 0 0 3.3218 0.6875 -0.7274 C 0 0 0 0 0 0 3.5757 -0.3699 -1.6486 C 0 0 0 0 0 0 2.6462 -0.4317 -2.6548 C 0 0 0 0 0 0 1.4361 0.8122 -2.4966 S 0 0 0 0 0 0 3.1665 4.1051 -1.6183 C 0 0 0 0 0 0 4.0039 4.2860 -2.3942 N 0 0 0 0 0 0 9.1103 -2.2651 0.4350 H 0 0 0 0 0 0 7.5981 -2.7917 -0.3013 H 0 0 0 0 0 0 9.0085 -2.4772 -1.3114 H 0 0 0 0 0 0 7.3901 -0.5761 -1.4613 H 0 0 0 0 0 0 8.9081 -0.0482 -0.7213 H 0 0 0 0 0 0 6.1394 0.6230 2.6827 H 0 0 0 0 0 0 5.1994 2.8730 3.0042 H 0 0 0 0 0 0 6.5364 3.9677 -0.9697 H 0 0 0 0 0 0 7.4690 1.7414 -1.2733 H 0 0 0 0 0 0 5.6188 5.5958 0.5251 H 0 0 0 0 0 0 4.2960 7.3260 1.1894 H 0 0 0 0 0 0 3.0275 7.0078 2.3516 H 0 0 0 0 0 0 -1.1587 4.3009 2.7866 H 0 0 0 0 0 0 -1.2546 2.6149 2.5659 H 0 0 0 0 0 0 3.9668 0.8710 0.1209 H 0 0 0 0 0 0 4.4202 -1.0380 -1.5416 H 0 0 0 0 0 0 2.6006 -1.1320 -3.4800 H 0 0 0 0 0 0 0.6029 4.7666 1.0149 N 0 3 0 0 0 0 0.2947 5.5992 1.5210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 2 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 3 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 29 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02118568 > 16.6767 > 6.93845e-05 > 1 > ZINC02118568-584 $$$$ ZINC02118601 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9092 -2.5485 0.8261 C 0 0 0 0 0 0 6.5023 -1.5403 -0.1596 C 0 0 0 0 0 0 5.9169 -0.2714 0.0969 O 0 0 0 0 0 0 6.2900 0.7926 -0.6955 C 0 0 0 0 0 0 7.2340 0.7153 -1.7475 C 0 0 0 0 0 0 7.5337 1.8569 -2.5140 C 0 0 0 0 0 0 6.8975 3.0822 -2.2430 C 0 0 0 0 0 0 5.9626 3.1832 -1.1924 C 0 0 0 0 0 0 5.6687 2.0279 -0.4263 C 0 0 0 0 0 0 5.3246 4.4427 -1.0076 N 0 0 0 0 0 0 4.5758 4.8741 0.0209 C 0 0 0 0 0 0 4.3573 4.2349 1.0507 O 0 0 0 0 0 0 3.8495 6.2055 -0.1710 C 0 0 0 0 0 0 2.1180 5.9732 -0.7053 S 0 0 0 0 0 0 1.5931 4.4655 0.0552 C 0 0 0 0 0 0 1.6708 3.1892 -0.5499 C 0 0 0 0 0 0 1.3428 2.0501 0.2335 C 0 0 0 0 0 0 0.9439 2.2406 1.5891 C 0 0 0 0 0 0 0.8744 3.5577 2.1244 C 0 0 0 0 0 0 0.5192 3.8390 3.3955 N 0 0 0 0 0 0 0.6116 1.0924 2.4299 C 0 0 0 0 0 0 0.3459 0.1957 3.1062 N 0 0 0 0 0 0 1.4281 0.7043 -0.3391 C 0 0 0 0 0 0 2.4694 -0.1886 -0.3065 C 0 0 0 0 0 0 2.1726 -1.4046 -0.9884 C 0 0 0 0 0 0 0.9103 -1.4195 -1.5232 C 0 0 0 0 0 0 0.0549 0.0641 -1.2039 S 0 0 0 0 0 0 2.1221 3.0518 -1.9330 C 0 0 0 0 0 0 2.4829 2.9446 -3.0256 N 0 0 0 0 0 0 4.8278 -2.6209 0.7122 H 0 0 0 0 0 0 6.3298 -3.5417 0.6669 H 0 0 0 0 0 0 6.1206 -2.2584 1.8555 H 0 0 0 0 0 0 6.2906 -1.8597 -1.1814 H 0 0 0 0 0 0 7.5851 -1.4938 -0.0320 H 0 0 0 0 0 0 7.7403 -0.2069 -1.9904 H 0 0 0 0 0 0 8.2522 1.7893 -3.3185 H 0 0 0 0 0 0 7.1392 3.9399 -2.8545 H 0 0 0 0 0 0 4.9555 2.0488 0.3801 H 0 0 0 0 0 0 5.4463 5.0954 -1.7682 H 0 0 0 0 0 0 4.3726 6.8389 -0.8883 H 0 0 0 0 0 0 3.8542 6.7384 0.7803 H 0 0 0 0 0 0 0.5328 4.7719 3.7837 H 0 0 0 0 0 0 0.3093 3.1072 4.0660 H 0 0 0 0 0 0 3.4245 -0.0219 0.1709 H 0 0 0 0 0 0 2.8863 -2.2142 -1.0628 H 0 0 0 0 0 0 0.4331 -2.2109 -2.0882 H 0 0 0 0 0 0 1.1873 4.6055 1.3327 N 0 3 0 0 0 0 1.1734 5.5618 1.6923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 2 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 3 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 29 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02118601 > 21.3029 > 0.000183295 > 1 > ZINC02118601-585 $$$$ ZINC02118610 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 8.0864 -2.2147 -0.5457 C 0 0 0 0 0 0 7.5486 -0.7781 -0.4846 C 0 0 0 0 0 0 8.2215 0.1004 0.5885 C 0 0 1 0 0 0 8.1624 -0.4362 1.5371 H 0 0 0 0 0 0 9.7128 0.3514 0.3066 C 0 0 0 0 0 0 7.4660 1.4124 0.7612 C 0 0 0 0 0 0 6.7756 1.6773 1.9619 C 0 0 0 0 0 0 6.0790 2.8887 2.1315 C 0 0 0 0 0 0 6.0576 3.8509 1.0948 C 0 0 0 0 0 0 6.7640 3.5928 -0.0981 C 0 0 0 0 0 0 7.4547 2.3781 -0.2679 C 0 0 0 0 0 0 5.3663 5.0863 1.2019 N 0 0 0 0 0 0 4.2159 5.3180 1.8545 C 0 0 0 0 0 0 3.6014 4.4640 2.4956 O 0 0 0 0 0 0 3.5518 6.6761 1.6226 C 0 0 0 0 0 0 2.3267 6.6297 0.2638 S 0 0 0 0 0 0 1.8447 4.9341 0.1199 C 0 0 0 0 0 0 2.4716 3.9936 -0.7296 C 0 0 0 0 0 0 2.1118 2.6253 -0.6042 C 0 0 0 0 0 0 1.1245 2.2608 0.3584 C 0 0 0 0 0 0 0.5167 3.2683 1.1597 C 0 0 0 0 0 0 -0.4139 3.0234 2.1055 N 0 0 0 0 0 0 0.7474 0.8604 0.5372 C 0 0 0 0 0 0 0.4392 -0.2414 0.6896 N 0 0 0 0 0 0 2.7645 1.6108 -1.4360 C 0 0 0 0 0 0 3.9825 1.0005 -1.2669 C 0 0 0 0 0 0 4.2788 0.0722 -2.3082 C 0 0 0 0 0 0 3.2851 -0.0083 -3.2489 C 0 0 0 0 0 0 1.9599 1.0607 -2.8832 S 0 0 0 0 0 0 3.4997 4.4227 -1.6748 C 0 0 0 0 0 0 4.3181 4.7629 -2.4168 N 0 0 0 0 0 0 8.0138 -2.7081 0.4240 H 0 0 0 0 0 0 7.5189 -2.8102 -1.2614 H 0 0 0 0 0 0 9.1300 -2.2422 -0.8591 H 0 0 0 0 0 0 6.4816 -0.8337 -0.2666 H 0 0 0 0 0 0 7.6370 -0.3105 -1.4660 H 0 0 0 0 0 0 9.8698 0.8450 -0.6524 H 0 0 0 0 0 0 10.1524 0.9826 1.0797 H 0 0 0 0 0 0 10.2808 -0.5785 0.2940 H 0 0 0 0 0 0 6.7860 0.9561 2.7669 H 0 0 0 0 0 0 5.5772 3.0676 3.0716 H 0 0 0 0 0 0 6.7765 4.3147 -0.9030 H 0 0 0 0 0 0 7.9841 2.1943 -1.1920 H 0 0 0 0 0 0 5.7247 5.8388 0.6305 H 0 0 0 0 0 0 4.2976 7.4454 1.4188 H 0 0 0 0 0 0 3.0429 6.9699 2.5412 H 0 0 0 0 0 0 -0.7738 3.7350 2.7263 H 0 0 0 0 0 0 -0.7112 2.0800 2.3305 H 0 0 0 0 0 0 4.6700 1.1834 -0.4514 H 0 0 0 0 0 0 5.1984 -0.4963 -2.3350 H 0 0 0 0 0 0 3.2541 -0.6277 -4.1371 H 0 0 0 0 0 0 0.8914 4.5545 0.9928 N 0 3 0 0 0 0 0.5058 5.2963 1.5806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 2 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 3 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 30 31 3 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02118610 > 3_R_6_2_5_4 > 16.3638 > 6.43298e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02118610-586 $$$$ ZINC02118615 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 10.2902 -1.2642 0.5853 C 0 0 0 0 0 0 9.4602 0.0110 0.3779 C 0 0 0 0 0 0 7.9644 -0.1536 0.7180 C 0 0 2 0 0 0 7.9062 -0.6065 1.7093 H 0 0 0 0 0 0 7.2324 -1.0897 -0.2566 C 0 0 0 0 0 0 7.2641 1.1975 0.7956 C 0 0 0 0 0 0 6.6323 1.5985 1.9909 C 0 0 0 0 0 0 5.9923 2.8495 2.0742 C 0 0 0 0 0 0 5.9692 3.7153 0.9557 C 0 0 0 0 0 0 6.6162 3.3203 -0.2334 C 0 0 0 0 0 0 7.2505 2.0665 -0.3162 C 0 0 0 0 0 0 5.3349 4.9854 0.9747 N 0 0 0 0 0 0 4.2260 5.3292 1.6494 C 0 0 0 0 0 0 3.6051 4.5672 2.3921 O 0 0 0 0 0 0 3.6104 6.6899 1.3187 C 0 0 0 0 0 0 2.3231 6.5761 0.0227 S 0 0 0 0 0 0 1.7643 4.8985 0.0583 C 0 0 0 0 0 0 2.3143 3.8555 -0.7220 C 0 0 0 0 0 0 1.9048 2.5225 -0.4522 C 0 0 0 0 0 0 0.9460 2.2944 0.5786 C 0 0 0 0 0 0 0.4151 3.3988 1.3033 C 0 0 0 0 0 0 -0.4831 3.2855 2.3038 N 0 0 0 0 0 0 0.5200 0.9352 0.9049 C 0 0 0 0 0 0 0.1739 -0.1326 1.1737 N 0 0 0 0 0 0 2.4800 1.4064 -1.2076 C 0 0 0 0 0 0 3.6790 0.7623 -1.0284 C 0 0 0 0 0 0 3.8931 -0.2718 -1.9866 C 0 0 0 0 0 0 2.8574 -0.3973 -2.8758 C 0 0 0 0 0 0 1.5926 0.7579 -2.5627 S 0 0 0 0 0 0 3.3168 4.1478 -1.7439 C 0 0 0 0 0 0 4.1151 4.3801 -2.5468 N 0 0 0 0 0 0 11.3478 -1.0681 0.4059 H 0 0 0 0 0 0 10.1948 -1.6394 1.6047 H 0 0 0 0 0 0 9.9893 -2.0593 -0.0965 H 0 0 0 0 0 0 9.5846 0.3664 -0.6455 H 0 0 0 0 0 0 9.8808 0.7876 1.0189 H 0 0 0 0 0 0 7.6735 -2.0862 -0.2630 H 0 0 0 0 0 0 6.1872 -1.2051 0.0303 H 0 0 0 0 0 0 7.2615 -0.7089 -1.2776 H 0 0 0 0 0 0 6.6464 0.9530 2.8577 H 0 0 0 0 0 0 5.5366 3.1336 3.0118 H 0 0 0 0 0 0 6.6259 3.9659 -1.1007 H 0 0 0 0 0 0 7.7363 1.7779 -1.2376 H 0 0 0 0 0 0 5.6986 5.6653 0.3215 H 0 0 0 0 0 0 4.3781 7.4014 1.0124 H 0 0 0 0 0 0 3.1573 7.0904 2.2261 H 0 0 0 0 0 0 -0.7867 4.0675 2.8673 H 0 0 0 0 0 0 -0.8090 2.3816 2.6289 H 0 0 0 0 0 0 4.4080 0.9907 -0.2618 H 0 0 0 0 0 0 4.7878 -0.8793 -1.9944 H 0 0 0 0 0 0 2.7638 -1.0956 -3.6986 H 0 0 0 0 0 0 0.8350 4.6455 1.0003 N 0 3 0 0 0 0 0.5063 5.4556 1.5296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 2 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 3 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 30 31 3 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02118615 > 3_S_6_2_5_4 > 16.4415 > 9.66301e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC02118615-587 $$$$ ZINC02133697 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -7.4851 3.8018 0.2065 C 0 0 0 0 0 0 -5.9662 3.8944 0.3617 C 0 0 0 0 0 0 -5.4002 2.6536 -0.0344 O 0 0 0 0 0 0 -4.0305 2.5148 0.0155 C 0 0 0 0 0 0 -3.5004 1.2777 -0.3968 C 0 0 0 0 0 0 -2.1123 1.0445 -0.3805 C 0 0 0 0 0 0 -1.2217 2.0519 0.0444 C 0 0 0 0 0 0 -1.7496 3.2938 0.4708 C 0 0 0 0 0 0 -3.1389 3.5241 0.4532 C 0 0 0 0 0 0 0.1647 1.7349 0.0475 N 0 0 0 0 0 0 1.2296 2.5516 0.1184 C 0 0 0 0 0 0 1.1699 3.7781 0.1828 O 0 0 0 0 0 0 2.5889 1.8553 0.0976 C 0 0 0 0 0 0 3.7737 2.8433 0.1125 C 0 0 0 0 0 0 5.1286 2.1460 0.0396 C 0 0 0 0 0 0 5.2139 0.9171 0.0174 O 0 0 0 0 0 0 6.2098 2.9311 0.0022 N 0 0 0 0 0 0 7.4788 2.3692 -0.0651 N 0 0 0 0 0 0 8.6314 3.1089 -0.2789 C 0 0 0 0 0 0 8.6425 4.4465 -0.4360 C 0 0 0 0 0 0 9.8636 2.3039 -0.3807 C 0 0 0 0 0 0 10.0872 1.2191 0.4964 C 0 0 0 0 0 0 11.2685 0.4558 0.4094 C 0 0 0 0 0 0 12.2560 0.7622 -0.5546 C 0 0 0 0 0 0 12.0342 1.8519 -1.4273 C 0 0 0 0 0 0 10.8531 2.6154 -1.3387 C 0 0 0 0 0 0 13.4949 -0.0380 -0.6465 N 0 3 0 0 0 0 14.3226 0.2716 -1.4979 O 0 0 0 0 0 0 13.6387 -0.9747 0.1329 O 0 5 0 0 0 0 -7.7588 3.5937 -0.8279 H 0 0 0 0 0 0 -7.8922 3.0040 0.8279 H 0 0 0 0 0 0 -7.9656 4.7350 0.5002 H 0 0 0 0 0 0 -5.7164 4.1124 1.4013 H 0 0 0 0 0 0 -5.5826 4.7044 -0.2606 H 0 0 0 0 0 0 -4.1709 0.4992 -0.7299 H 0 0 0 0 0 0 -1.7425 0.0831 -0.7048 H 0 0 0 0 0 0 -1.1099 4.0879 0.8244 H 0 0 0 0 0 0 -3.4933 4.4876 0.7849 H 0 0 0 0 0 0 0.3846 0.7579 -0.0598 H 0 0 0 0 0 0 2.6523 1.1899 0.9597 H 0 0 0 0 0 0 2.6434 1.2284 -0.7937 H 0 0 0 0 0 0 3.6943 3.5309 -0.7307 H 0 0 0 0 0 0 3.7421 3.4476 1.0200 H 0 0 0 0 0 0 6.1685 3.9386 0.0257 H 0 0 0 0 0 0 7.4945 1.3538 -0.0943 H 0 0 0 0 0 0 9.5666 4.9776 -0.6134 H 0 0 0 0 0 0 7.7462 5.0447 -0.3895 H 0 0 0 0 0 0 9.3567 0.9728 1.2537 H 0 0 0 0 0 0 11.4178 -0.3685 1.0920 H 0 0 0 0 0 0 12.7742 2.1059 -2.1727 H 0 0 0 0 0 0 10.7053 3.4381 -2.0232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02133697 > -19.4264 > 0.000133479 > 1 > ZINC02133697-588 $$$$ ZINC02134132 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.5655 5.6388 -4.4501 C 0 0 0 0 0 0 5.8301 4.8823 -3.3521 C 0 0 0 0 0 0 6.3622 4.7736 -2.1122 C 0 0 0 0 0 0 5.7311 4.0675 -0.9999 C 0 0 0 0 0 0 4.6432 3.4942 -1.0521 O 0 0 0 0 0 0 6.5005 4.1270 0.0991 N 0 0 0 0 0 0 6.3007 3.5934 1.4016 C 0 0 0 0 0 0 5.1660 2.8454 1.7973 C 0 0 0 0 0 0 5.0922 2.3751 3.1164 C 0 0 0 0 0 0 6.1092 2.6155 4.0808 C 0 0 0 0 0 0 7.2312 3.3640 3.6618 C 0 0 0 0 0 0 7.3355 3.8542 2.3327 C 0 0 0 0 0 0 8.4104 4.5906 1.8719 O 0 0 0 0 0 0 9.4697 4.8738 2.7754 C 0 0 0 0 0 0 5.6602 1.9709 5.3068 C 0 0 0 0 0 0 6.1441 1.8049 6.6254 C 0 0 0 0 0 0 5.3971 1.0851 7.5836 C 0 0 0 0 0 0 4.1511 0.5162 7.2436 C 0 0 0 0 0 0 3.6428 0.6644 5.9388 C 0 0 0 0 0 0 4.3992 1.3833 4.9992 C 0 0 0 0 0 0 4.0739 1.6352 3.6824 O 0 0 0 0 0 0 4.6104 4.3291 -3.7252 N 0 0 0 0 0 0 4.0353 4.5112 -4.9788 N 0 0 0 0 0 0 2.8374 3.9939 -5.2743 C 0 0 0 0 0 0 2.1646 3.3626 -4.4601 O 0 0 0 0 0 0 2.3143 4.3007 -6.6469 C 0 0 0 0 0 0 3.1858 4.4139 -7.7566 C 0 0 0 0 0 0 2.6700 4.6901 -9.0384 C 0 0 0 0 0 0 1.2829 4.8444 -9.2215 C 0 0 0 0 0 0 0.4095 4.7139 -8.1264 C 0 0 0 0 0 0 0.9231 4.4388 -6.8445 C 0 0 0 0 0 0 -0.9326 4.8534 -8.3162 O 0 0 0 0 0 0 6.0356 6.5581 -4.7021 H 0 0 0 0 0 0 7.5730 5.9144 -4.1365 H 0 0 0 0 0 0 6.6660 5.0296 -5.3491 H 0 0 0 0 0 0 7.3190 5.2446 -1.9401 H 0 0 0 0 0 0 7.3704 4.6289 0.0099 H 0 0 0 0 0 0 4.3515 2.6193 1.1274 H 0 0 0 0 0 0 8.0024 3.5463 4.3928 H 0 0 0 0 0 0 10.2339 5.4577 2.2626 H 0 0 0 0 0 0 9.1225 5.4621 3.6259 H 0 0 0 0 0 0 9.9422 3.9590 3.1359 H 0 0 0 0 0 0 7.0958 2.2343 6.9006 H 0 0 0 0 0 0 5.7828 0.9686 8.5863 H 0 0 0 0 0 0 3.5863 -0.0330 7.9831 H 0 0 0 0 0 0 2.6913 0.2359 5.6607 H 0 0 0 0 0 0 4.0515 3.8106 -3.0425 H 0 0 0 0 0 0 4.5558 5.0802 -5.6269 H 0 0 0 0 0 0 4.2513 4.2782 -7.6393 H 0 0 0 0 0 0 3.3355 4.7770 -9.8849 H 0 0 0 0 0 0 0.8860 5.0537 -10.2044 H 0 0 0 0 0 0 0.2579 4.3319 -5.9989 H 0 0 0 0 0 0 -1.4392 4.7046 -7.5326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02134132 > 4.01268 > 8.0998e-05 > 1 > ZINC02134132-589 $$$$ ZINC02146209 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.2180 1.6844 -3.2627 C 0 0 0 0 0 0 4.8405 1.9699 -3.2289 C 0 0 0 0 0 0 4.1326 1.8853 -2.0138 C 0 0 0 0 0 0 4.7906 1.5146 -0.8178 C 0 0 0 0 0 0 6.1750 1.2311 -0.8658 C 0 0 0 0 0 0 6.8850 1.3146 -2.0800 C 0 0 0 0 0 0 4.0557 1.4312 0.4547 C 0 0 0 0 0 0 4.5676 1.2928 1.7256 C 0 0 0 0 0 0 3.3348 1.2311 2.9565 S 0 0 0 0 0 0 2.1319 1.3988 1.6854 C 0 0 0 0 0 0 2.6534 1.4905 0.4628 N 0 0 0 0 0 0 0.7306 1.4448 1.8221 N 0 0 0 0 0 0 -0.0018 1.3665 2.9427 C 0 0 0 0 0 0 0.4694 1.2389 4.0699 O 0 0 0 0 0 0 -1.5200 1.4481 2.7801 C 0 0 0 0 0 0 -2.1056 1.4856 1.0505 S 0 0 0 0 0 0 -3.8384 1.6101 1.3509 C 0 0 0 0 0 0 -4.4300 1.6018 2.5506 N 0 0 0 0 0 0 -5.7967 1.7134 2.3118 N 0 0 0 0 0 0 -5.9361 1.7822 0.9836 C 0 0 0 0 0 0 -4.7434 1.7138 0.3678 N 0 0 0 0 0 0 -4.4846 1.7443 -1.0237 N 0 0 0 0 0 0 -7.2522 1.8944 0.2753 C 0 0 0 0 0 0 -7.1406 2.9385 -0.6859 O 0 0 0 0 0 0 -8.2301 3.2068 -1.4838 C 0 0 0 0 0 0 -9.4721 2.5278 -1.3977 C 0 0 0 0 0 0 -10.5316 2.8700 -2.2609 C 0 0 0 0 0 0 -10.3655 3.8901 -3.2161 C 0 0 0 0 0 0 -9.1369 4.5699 -3.3067 C 0 0 0 0 0 0 -8.0781 4.2277 -2.4437 C 0 0 0 0 0 0 6.7617 1.7487 -4.1944 H 0 0 0 0 0 0 4.3245 2.2545 -4.1344 H 0 0 0 0 0 0 3.0759 2.1100 -2.0044 H 0 0 0 0 0 0 6.7049 0.9408 0.0282 H 0 0 0 0 0 0 7.9423 1.0935 -2.1038 H 0 0 0 0 0 0 5.6026 1.2276 2.0194 H 0 0 0 0 0 0 0.2079 1.5429 0.9650 H 0 0 0 0 0 0 -1.9645 0.5927 3.2902 H 0 0 0 0 0 0 -1.8687 2.3431 3.2966 H 0 0 0 0 0 0 -4.5276 0.7938 -1.3618 H 0 0 0 0 0 0 -5.2371 2.2660 -1.4542 H 0 0 0 0 0 0 -7.4757 0.9395 -0.2021 H 0 0 0 0 0 0 -8.0341 2.1176 1.0029 H 0 0 0 0 0 0 -9.6440 1.7421 -0.6782 H 0 0 0 0 0 0 -11.4757 2.3495 -2.1889 H 0 0 0 0 0 0 -11.1797 4.1524 -3.8768 H 0 0 0 0 0 0 -9.0057 5.3555 -4.0367 H 0 0 0 0 0 0 -7.1386 4.7561 -2.5175 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02146209 > 1.52527 > 0.000131619 > 1 > ZINC02146209-590 $$$$ ZINC02152138 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.5080 1.2039 2.4951 C 0 0 0 0 0 0 4.6405 2.2257 1.3875 C 0 0 0 0 0 0 5.5578 3.1764 1.2083 C 0 0 0 0 0 0 5.3214 3.8359 -0.0786 C 0 0 0 0 0 0 5.9308 4.7742 -0.6010 O 0 0 0 0 0 0 4.2435 3.1953 -0.5913 N 0 0 0 0 0 0 3.8038 2.2370 0.3106 N 0 0 0 0 0 0 3.2658 1.4387 -0.0024 H 0 0 0 0 0 0 3.5605 3.4258 -1.8195 C 0 0 0 0 0 0 2.1634 3.2178 -1.8930 C 0 0 0 0 0 0 1.4740 3.4215 -3.1042 C 0 0 0 0 0 0 2.1748 3.8278 -4.2550 C 0 0 0 0 0 0 3.5663 4.0295 -4.1945 C 0 0 0 0 0 0 4.2571 3.8279 -2.9836 C 0 0 0 0 0 0 6.9542 3.6043 2.2434 S 0 0 0 0 0 0 7.6532 5.0580 1.5276 C 0 0 0 0 0 0 8.6699 5.0568 0.5459 C 0 0 0 0 0 0 9.0530 6.2956 -0.0331 C 0 0 0 0 0 0 8.4088 7.4865 0.4151 C 0 0 0 0 0 0 7.4083 7.4137 1.4246 C 0 0 0 0 0 0 6.7382 8.4827 1.9040 N 0 0 0 0 0 0 8.7668 8.7796 -0.1635 C 0 0 0 0 0 0 9.0390 9.8085 -0.6095 N 0 0 0 0 0 0 10.0838 6.3444 -1.0927 C 0 0 0 0 0 0 9.7212 6.1786 -2.4483 C 0 0 0 0 0 0 10.6976 6.2257 -3.4616 C 0 0 0 0 0 0 12.0477 6.4390 -3.1283 C 0 0 0 0 0 0 12.4205 6.6035 -1.7817 C 0 0 0 0 0 0 11.4431 6.5559 -0.7691 C 0 0 0 0 0 0 9.2713 3.8002 0.1079 C 0 0 0 0 0 0 9.7475 2.8065 -0.2387 N 0 0 0 0 0 0 4.3437 1.7007 3.4517 H 0 0 0 0 0 0 3.6725 0.5263 2.3159 H 0 0 0 0 0 0 5.4186 0.6085 2.5727 H 0 0 0 0 0 0 1.6038 2.9138 -1.0204 H 0 0 0 0 0 0 0.4055 3.2654 -3.1520 H 0 0 0 0 0 0 1.6453 3.9806 -5.1853 H 0 0 0 0 0 0 4.1047 4.3333 -5.0810 H 0 0 0 0 0 0 5.3269 3.9743 -2.9651 H 0 0 0 0 0 0 5.9935 8.4162 2.5840 H 0 0 0 0 0 0 6.8926 9.4176 1.5408 H 0 0 0 0 0 0 8.6893 6.0092 -2.7240 H 0 0 0 0 0 0 10.4145 6.0959 -4.4972 H 0 0 0 0 0 0 12.7985 6.4735 -3.9062 H 0 0 0 0 0 0 13.4597 6.7642 -1.5290 H 0 0 0 0 0 0 11.7524 6.6816 0.2588 H 0 0 0 0 0 0 7.0876 6.2105 1.9436 N 0 3 0 0 0 0 6.3542 6.1148 2.6493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 2 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 31 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02152138 > 52.9968 > 9.51845e-05 > 1 > ZINC02152138-591 $$$$ ZINC02153612 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 11.9698 4.8047 8.2432 C 0 0 0 0 0 0 10.9016 4.4455 7.2015 C 0 0 0 0 0 0 11.3667 4.7076 5.7564 C 0 0 0 0 0 0 10.2891 4.4062 4.7092 C 0 0 0 0 0 0 9.3928 3.6036 4.9613 O 0 0 0 0 0 0 10.4227 5.0430 3.5335 N 0 0 0 0 0 0 9.5728 4.9771 2.3980 C 0 0 0 0 0 0 10.1500 5.1985 1.1302 C 0 0 0 0 0 0 9.3527 5.1721 -0.0296 C 0 0 0 0 0 0 7.9694 4.9301 0.0699 C 0 0 0 0 0 0 7.3755 4.7135 1.3345 C 0 0 0 0 0 0 8.1790 4.7545 2.4938 C 0 0 0 0 0 0 5.8991 4.4844 1.4637 C 0 0 0 0 0 0 5.2681 4.9772 2.3963 O 0 0 0 0 0 0 5.3864 3.6601 0.5350 N 0 0 0 0 0 0 4.0421 3.2389 0.3535 C 0 0 0 0 0 0 3.8269 2.0596 -0.3944 C 0 0 0 0 0 0 2.5187 1.5885 -0.6231 C 0 0 0 0 0 0 1.4205 2.3032 -0.1110 C 0 0 0 0 0 0 1.6182 3.4906 0.6181 C 0 0 0 0 0 0 2.9267 3.9596 0.8494 C 0 0 0 0 0 0 -0.2382 1.6858 -0.3991 S 0 0 0 0 0 0 -0.3130 1.1373 -1.7611 O 0 0 0 0 0 0 -1.2343 2.6546 0.0815 O 0 0 0 0 0 0 -0.3922 0.3111 0.6229 N 0 0 0 0 0 0 -0.1849 0.3402 1.9908 C 0 0 0 0 0 0 0.6413 1.1549 2.6490 N 0 0 0 0 0 0 0.6451 0.9206 4.0254 C 0 0 0 0 0 0 -0.1839 -0.1055 4.4020 C 0 0 0 0 0 0 -1.0038 -0.8123 3.0358 S 0 0 0 0 0 0 12.8789 4.2210 8.0950 H 0 0 0 0 0 0 12.2351 5.8611 8.1916 H 0 0 0 0 0 0 11.6090 4.6036 9.2524 H 0 0 0 0 0 0 9.9930 5.0152 7.4034 H 0 0 0 0 0 0 10.6303 3.3944 7.3150 H 0 0 0 0 0 0 12.2398 4.0942 5.5320 H 0 0 0 0 0 0 11.6746 5.7492 5.6599 H 0 0 0 0 0 0 11.2597 5.5917 3.4263 H 0 0 0 0 0 0 11.2096 5.3858 1.0349 H 0 0 0 0 0 0 9.8029 5.3454 -0.9964 H 0 0 0 0 0 0 7.3672 4.9353 -0.8276 H 0 0 0 0 0 0 7.7062 4.6144 3.4567 H 0 0 0 0 0 0 6.0745 3.2420 -0.0690 H 0 0 0 0 0 0 4.6609 1.4981 -0.7896 H 0 0 0 0 0 0 2.3451 0.6825 -1.1853 H 0 0 0 0 0 0 0.7652 4.0279 1.0063 H 0 0 0 0 0 0 3.0491 4.8749 1.4099 H 0 0 0 0 0 0 -1.0760 -0.3499 0.2991 H 0 0 0 0 0 0 1.2716 1.5308 4.6609 H 0 0 0 0 0 0 -0.3601 -0.4856 5.3968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC02153612 > -27.3205 > 0.000114366 > 1 > ZINC02153612-592 $$$$ ZINC02165990 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 4.7918 0.6198 -3.3496 C 0 0 0 0 0 0 4.3891 0.5263 -1.8926 C 0 0 0 0 0 0 4.5550 -0.6111 -1.1938 C 0 0 0 0 0 0 3.8301 1.6883 -1.3778 N 0 0 0 0 0 0 2.7712 1.3397 -0.4883 O 0 0 0 0 0 0 1.6241 1.9546 -0.8178 C 0 0 0 0 0 0 1.5155 2.7362 -1.7661 O 0 0 0 0 0 0 0.6509 1.5452 0.0746 N 0 0 0 0 0 0 -0.7212 1.9063 0.1300 C 0 0 0 0 0 0 -1.2963 2.9412 -0.6462 C 0 0 0 0 0 0 -2.6662 3.2442 -0.5245 C 0 0 0 0 0 0 -3.4791 2.5224 0.3732 C 0 0 0 0 0 0 -2.9082 1.4944 1.1503 C 0 0 0 0 0 0 -1.5385 1.1916 1.0308 C 0 0 0 0 0 0 -4.9575 2.8482 0.5049 C 0 0 0 0 0 0 -5.3424 3.2916 1.9065 C 0 0 0 0 0 0 -6.2477 2.5313 2.6742 C 0 0 0 0 0 0 -6.6002 2.9486 3.9721 C 0 0 0 0 0 0 -6.0579 4.1305 4.5197 C 0 0 0 0 0 0 -5.1449 4.8887 3.7480 C 0 0 0 0 0 0 -4.7934 4.4705 2.4502 C 0 0 0 0 0 0 -6.4597 4.4767 5.8370 N 0 0 0 0 0 0 -6.2066 5.6340 6.5497 C 0 0 0 0 0 0 -5.5638 6.6266 6.1986 O 0 0 0 0 0 0 -6.7993 5.5178 7.7488 O 0 0 0 0 0 0 -6.6078 6.6847 8.5461 N 0 0 0 0 0 0 -7.8452 7.1515 8.9689 C 0 0 0 0 0 0 -8.8769 6.3614 9.3163 C 0 0 0 0 0 0 -7.9689 8.6608 8.9899 C 0 0 0 0 0 0 4.5888 1.6050 -3.7718 H 0 0 0 0 0 0 5.8586 0.4214 -3.4590 H 0 0 0 0 0 0 4.2468 -0.1177 -3.9399 H 0 0 0 0 0 0 4.9865 -1.4881 -1.6539 H 0 0 0 0 0 0 4.2691 -0.6891 -0.1548 H 0 0 0 0 0 0 3.4308 2.3622 -2.0294 H 0 0 0 0 0 0 0.9814 0.8753 0.7498 H 0 0 0 0 0 0 -0.7102 3.5250 -1.3389 H 0 0 0 0 0 0 -3.0857 4.0386 -1.1243 H 0 0 0 0 0 0 -3.5201 0.9409 1.8479 H 0 0 0 0 0 0 -1.1231 0.4025 1.6401 H 0 0 0 0 0 0 -5.2326 3.6373 -0.1961 H 0 0 0 0 0 0 -5.5341 1.9687 0.2163 H 0 0 0 0 0 0 -6.6753 1.6239 2.2735 H 0 0 0 0 0 0 -7.2953 2.3503 4.5425 H 0 0 0 0 0 0 -4.6919 5.7921 4.1260 H 0 0 0 0 0 0 -4.0909 5.0557 1.8743 H 0 0 0 0 0 0 -7.0350 3.8173 6.3349 H 0 0 0 0 0 0 -6.0223 7.3050 7.9888 H 0 0 0 0 0 0 -9.8213 6.7848 9.6263 H 0 0 0 0 0 0 -8.8002 5.2838 9.3023 H 0 0 0 0 0 0 -7.0481 9.1550 8.6771 H 0 0 0 0 0 0 -8.7675 8.9834 8.3209 H 0 0 0 0 0 0 -8.2090 9.0050 9.9965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02165990 > -30.1591 > 5.27446e-05 > 1 > ZINC02165990-593 $$$$ ZINC02191046 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.7479 4.8517 3.1729 C 0 0 0 0 0 0 -0.6053 3.9684 2.0743 O 0 0 0 0 0 0 -1.5676 3.0671 1.8368 C 0 0 0 0 0 0 -2.5885 2.9276 2.5120 O 0 0 0 0 0 0 -1.2521 2.1974 0.6154 C 0 0 0 0 0 0 -2.3767 1.2568 0.2108 C 0 0 0 0 0 0 -2.4978 -0.0106 0.8182 C 0 0 0 0 0 0 -3.5341 -0.8838 0.4354 C 0 0 0 0 0 0 -4.4458 -0.5076 -0.5725 C 0 0 0 0 0 0 -4.3341 0.7694 -1.1677 C 0 0 0 0 0 0 -3.2988 1.6428 -0.7842 C 0 0 0 0 0 0 -5.5100 -1.3956 -0.8836 N 0 0 0 0 0 0 -5.9350 -1.8205 -2.1025 C 0 0 0 0 0 0 -5.2222 -1.4977 -3.5803 S 0 0 0 0 0 0 -7.0369 -2.5926 -1.9299 N 0 0 0 0 0 0 -7.7634 -3.2520 -3.0150 C 0 0 0 0 0 0 -8.9620 -4.0430 -2.4749 C 0 0 0 0 0 0 -9.7294 -4.7346 -3.5848 C 0 0 0 0 0 0 -10.7957 -4.0691 -4.2286 C 0 0 0 0 0 0 -11.5063 -4.7104 -5.2631 C 0 0 0 0 0 0 -11.1445 -6.0133 -5.6540 C 0 0 0 0 0 0 -10.0835 -6.6847 -5.0166 C 0 0 0 0 0 0 -9.3738 -6.0424 -3.9821 C 0 0 0 0 0 0 -12.0718 -6.8266 -6.9522 S 0 0 0 0 0 0 -11.9926 -6.0335 -8.1849 O 0 0 0 0 0 0 -11.7447 -8.2584 -6.9400 O 0 0 0 0 0 0 -13.6751 -6.7096 -6.4012 N 0 0 0 0 0 0 0.1120 5.5191 3.2284 H 0 0 0 0 0 0 -1.6466 5.4610 3.0673 H 0 0 0 0 0 0 -0.8117 4.2984 4.1108 H 0 0 0 0 0 0 -1.0100 2.8494 -0.2237 H 0 0 0 0 0 0 -0.3571 1.6131 0.8276 H 0 0 0 0 0 0 -1.8010 -0.3141 1.5860 H 0 0 0 0 0 0 -3.6151 -1.8477 0.9156 H 0 0 0 0 0 0 -5.0396 1.0859 -1.9225 H 0 0 0 0 0 0 -3.2216 2.6118 -1.2555 H 0 0 0 0 0 0 -5.9367 -1.8235 -0.0799 H 0 0 0 0 0 0 -7.4046 -2.7110 -1.0005 H 0 0 0 0 0 0 -8.1062 -2.5033 -3.7315 H 0 0 0 0 0 0 -7.0885 -3.9218 -3.5511 H 0 0 0 0 0 0 -8.6271 -4.7928 -1.7567 H 0 0 0 0 0 0 -9.6405 -3.3795 -1.9366 H 0 0 0 0 0 0 -11.0709 -3.0655 -3.9366 H 0 0 0 0 0 0 -12.3239 -4.2143 -5.7662 H 0 0 0 0 0 0 -9.8183 -7.6851 -5.3273 H 0 0 0 0 0 0 -8.5548 -6.5570 -3.4997 H 0 0 0 0 0 0 -14.2906 -6.9151 -7.1849 H 0 0 0 0 0 0 -13.8086 -7.3865 -5.6538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02191046 > -13.7621 > 8.37932e-05 > 1 > ZINC02191046-594 $$$$ ZINC02192594 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.6792 3.3546 -0.9105 C 0 0 0 0 0 0 2.4737 1.8559 -0.8340 C 0 0 0 0 0 0 1.1838 1.3280 -0.6279 C 0 0 0 0 0 0 0.9885 -0.0648 -0.5583 C 0 0 0 0 0 0 2.0869 -0.9486 -0.6899 C 0 0 0 0 0 0 3.3740 -0.4120 -0.9075 C 0 0 0 0 0 0 3.5683 0.9809 -0.9770 C 0 0 0 0 0 0 1.9750 -2.3651 -0.6473 N 0 0 0 0 0 0 0.9659 -3.1431 -0.2172 C 0 0 0 0 0 0 -0.0923 -2.7251 0.2444 O 0 0 0 0 0 0 1.1795 -4.6535 -0.3196 C 0 0 0 0 0 0 2.9171 -5.1658 -0.5589 S 0 0 0 0 0 0 2.6805 -6.9124 -0.6122 C 0 0 0 0 0 0 1.5084 -7.5536 -0.5589 N 0 0 0 0 0 0 1.8077 -8.9123 -0.6193 N 0 0 0 0 0 0 3.1394 -8.9958 -0.7047 C 0 0 0 0 0 0 3.6981 -7.7784 -0.7055 N 0 0 0 0 0 0 5.0778 -7.4716 -0.7695 N 0 0 0 0 0 0 4.0876 -10.4797 -0.7955 S 0 0 0 0 0 0 2.7299 -11.6917 -0.6323 C 0 0 0 0 0 0 3.1715 -13.1551 -0.6621 C 0 0 0 0 0 0 2.3954 -14.0158 -0.2562 O 0 0 0 0 0 0 4.4050 -13.3988 -1.1391 N 0 0 0 0 0 0 5.0997 -14.6286 -1.3000 C 0 0 0 0 0 0 6.4886 -14.5553 -1.5400 C 0 0 0 0 0 0 7.2476 -15.7267 -1.7249 C 0 0 0 0 0 0 6.6233 -16.9887 -1.6796 C 0 0 0 0 0 0 5.2361 -17.0703 -1.4478 C 0 0 0 0 0 0 4.4762 -15.8992 -1.2628 C 0 0 0 0 0 0 7.4377 -18.2509 -1.8742 C 0 0 0 0 0 0 2.5595 3.6986 -1.9380 H 0 0 0 0 0 0 1.9549 3.8784 -0.2859 H 0 0 0 0 0 0 3.6775 3.6299 -0.5691 H 0 0 0 0 0 0 0.3341 1.9872 -0.5241 H 0 0 0 0 0 0 -0.0167 -0.4288 -0.4098 H 0 0 0 0 0 0 4.2278 -1.0639 -1.0192 H 0 0 0 0 0 0 4.5613 1.3737 -1.1410 H 0 0 0 0 0 0 2.7911 -2.8842 -0.9349 H 0 0 0 0 0 0 0.7926 -5.1166 0.5891 H 0 0 0 0 0 0 0.5749 -5.0244 -1.1480 H 0 0 0 0 0 0 5.2176 -6.6279 -0.2310 H 0 0 0 0 0 0 5.5686 -8.2217 -0.3027 H 0 0 0 0 0 0 2.2019 -11.5123 0.3052 H 0 0 0 0 0 0 2.0099 -11.5400 -1.4371 H 0 0 0 0 0 0 4.9224 -12.5630 -1.3673 H 0 0 0 0 0 0 6.9881 -13.5985 -1.5794 H 0 0 0 0 0 0 8.3109 -15.6514 -1.9010 H 0 0 0 0 0 0 4.7440 -18.0315 -1.4117 H 0 0 0 0 0 0 3.4145 -16.0047 -1.0995 H 0 0 0 0 0 0 7.7910 -18.6221 -0.9119 H 0 0 0 0 0 0 6.8387 -19.0312 -2.3446 H 0 0 0 0 0 0 8.3035 -18.0634 -2.5098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02192594 > -7.22703 > 0.000109324 > 1 > ZINC02192594-595 $$$$ ZINC02193265 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.9878 4.1107 2.1149 C 0 0 0 0 0 0 1.6599 3.4563 1.7179 C 0 0 0 0 0 0 1.2616 3.8387 0.3755 N 0 0 0 0 0 0 1.5982 3.1722 -0.8070 C 0 0 0 0 0 0 2.3765 2.0124 -1.0066 C 0 0 0 0 0 0 2.5813 1.5129 -2.3060 C 0 0 0 0 0 0 2.0092 2.1720 -3.4093 C 0 0 0 0 0 0 1.2345 3.3312 -3.2128 C 0 0 0 0 0 0 1.0163 3.8511 -1.9162 C 0 0 0 0 0 0 0.3062 4.9797 -1.3844 C 0 0 0 0 0 0 0.4805 4.9454 0.0277 C 0 0 0 0 0 0 -0.1010 5.9381 0.8410 C 0 0 0 0 0 0 -0.8615 6.9702 0.2629 C 0 0 0 0 0 0 -1.0454 7.0283 -1.1335 C 0 0 0 0 0 0 -0.4629 6.0251 -1.9450 C 0 0 0 0 0 0 -1.8401 8.0953 -1.6360 N 0 0 0 0 0 0 -2.0007 8.5427 -2.8941 C 0 0 0 0 0 0 -1.4391 8.0735 -3.8798 O 0 0 0 0 0 0 -2.9451 9.7309 -3.0832 C 0 0 0 0 0 0 -3.7109 10.3651 -1.5485 S 0 0 0 0 0 0 -4.6711 11.6705 -2.2453 C 0 0 0 0 0 0 -4.7351 11.9963 -3.5361 N 0 0 0 0 0 0 -5.6192 13.0661 -3.6130 N 0 0 0 0 0 0 -6.0298 13.3290 -2.3626 C 0 0 0 0 0 0 -5.4535 12.4639 -1.5027 N 0 0 0 0 0 0 -5.6443 12.3528 -0.1026 N 0 0 0 0 0 0 -6.9816 14.3989 -2.0495 C 0 0 0 0 0 0 -8.0187 14.7064 -2.9521 C 0 0 0 0 0 0 -8.9177 15.7336 -2.6285 C 0 0 0 0 0 0 -8.8413 16.4417 -1.4866 N 0 0 0 0 0 0 -7.8482 16.1547 -0.6256 C 0 0 0 0 0 0 -6.8986 15.1477 -0.8582 C 0 0 0 0 0 0 3.2815 3.8192 3.1231 H 0 0 0 0 0 0 3.7875 3.8163 1.4344 H 0 0 0 0 0 0 2.9121 5.1981 2.0883 H 0 0 0 0 0 0 0.8706 3.7382 2.4150 H 0 0 0 0 0 0 1.7389 2.3702 1.7675 H 0 0 0 0 0 0 2.8207 1.5030 -0.1650 H 0 0 0 0 0 0 3.1778 0.6249 -2.4566 H 0 0 0 0 0 0 2.1654 1.7915 -4.4082 H 0 0 0 0 0 0 0.8004 3.8363 -4.0631 H 0 0 0 0 0 0 0.0355 5.9120 1.9113 H 0 0 0 0 0 0 -1.2980 7.7203 0.9058 H 0 0 0 0 0 0 -0.5908 6.0232 -3.0160 H 0 0 0 0 0 0 -2.3464 8.6350 -0.9501 H 0 0 0 0 0 0 -2.3854 10.5344 -3.5635 H 0 0 0 0 0 0 -3.7298 9.4310 -3.7787 H 0 0 0 0 0 0 -6.5149 11.8600 0.0398 H 0 0 0 0 0 0 -4.9047 11.7557 0.2432 H 0 0 0 0 0 0 -8.1176 14.1667 -3.8833 H 0 0 0 0 0 0 -9.7213 15.9918 -3.3023 H 0 0 0 0 0 0 -7.8094 16.7461 0.2772 H 0 0 0 0 0 0 -6.1171 14.9666 -0.1357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02193265 > -14.6396 > 9.40756e-05 > 1 > ZINC02193265-596 $$$$ ZINC02198314 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.9772 3.7367 1.7721 C 0 0 0 0 0 0 -0.1226 3.4772 2.8028 C 0 0 0 0 0 0 0.2380 2.3297 3.5555 O 0 0 0 0 0 0 -0.6096 1.8931 4.5536 C 0 0 0 0 0 0 -1.8316 2.5318 4.8830 C 0 0 0 0 0 0 -2.6537 2.0361 5.9163 C 0 0 0 0 0 0 -2.2455 0.8873 6.6270 C 0 0 0 0 0 0 -1.0351 0.2458 6.3082 C 0 0 0 0 0 0 -0.2090 0.7428 5.2706 C 0 0 0 0 0 0 0.9885 0.1667 4.9028 O 0 0 0 0 0 0 1.4453 -0.9788 5.6099 C 0 0 0 0 0 0 2.7836 -1.4853 5.0989 C 0 0 0 0 0 0 3.2783 -2.7248 5.5569 C 0 0 0 0 0 0 4.5213 -3.2068 5.1013 C 0 0 0 0 0 0 5.2779 -2.4496 4.1864 C 0 0 0 0 0 0 4.7913 -1.2100 3.7285 C 0 0 0 0 0 0 3.5484 -0.7281 4.1843 C 0 0 0 0 0 0 -3.9144 2.7283 6.2278 C 0 0 0 0 0 0 -4.7029 2.3273 7.1601 N 0 0 0 0 0 0 -5.8350 3.0414 7.3588 N 0 0 0 0 0 0 -6.7258 2.7921 8.3340 C 0 0 0 0 0 0 -6.6106 1.8642 9.1339 O 0 0 0 0 0 0 -7.9506 3.7070 8.4168 C 0 0 0 0 0 0 -7.4969 5.1319 8.4334 C 0 0 0 0 0 0 -7.2498 5.8211 7.3094 N 0 0 0 0 0 0 -6.8153 7.1114 7.5698 N 0 0 0 0 0 0 -6.7636 7.3639 8.8780 C 0 0 0 0 0 0 -7.2316 6.0343 9.9225 S 0 0 0 0 0 0 -6.3667 8.5784 9.3941 N 0 0 0 0 0 0 1.0924 2.8835 1.1033 H 0 0 0 0 0 0 1.9360 3.9089 2.2616 H 0 0 0 0 0 0 0.7471 4.6120 1.1648 H 0 0 0 0 0 0 -0.2251 4.3453 3.4558 H 0 0 0 0 0 0 -1.0729 3.3153 2.2918 H 0 0 0 0 0 0 -2.1553 3.4110 4.3484 H 0 0 0 0 0 0 -2.8592 0.4890 7.4234 H 0 0 0 0 0 0 -0.7647 -0.6292 6.8781 H 0 0 0 0 0 0 1.5574 -0.7436 6.6694 H 0 0 0 0 0 0 0.7172 -1.7859 5.5151 H 0 0 0 0 0 0 2.7033 -3.3097 6.2599 H 0 0 0 0 0 0 4.8945 -4.1574 5.4540 H 0 0 0 0 0 0 6.2312 -2.8185 3.8362 H 0 0 0 0 0 0 5.3702 -0.6266 3.0273 H 0 0 0 0 0 0 3.1842 0.2253 3.8276 H 0 0 0 0 0 0 -4.1689 3.6100 5.6365 H 0 0 0 0 0 0 -5.9771 3.8385 6.7510 H 0 0 0 0 0 0 -8.6047 3.5329 7.5625 H 0 0 0 0 0 0 -8.5187 3.4926 9.3221 H 0 0 0 0 0 0 -5.9492 9.2503 8.7685 H 0 0 0 0 0 0 -6.1379 8.6620 10.3722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02198314 > 4.57074 > 0.00013482 > 1 > ZINC02198314-597 $$$$ ZINC02200547 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.1448 -1.3157 11.5787 C 0 0 0 0 0 0 7.1379 -1.4608 10.0710 C 0 0 0 0 0 0 7.8525 -2.5083 9.4560 C 0 0 0 0 0 0 7.8473 -2.6403 8.0533 C 0 0 0 0 0 0 7.1300 -1.7272 7.2499 C 0 0 0 0 0 0 6.4168 -0.6771 7.8732 C 0 0 0 0 0 0 6.4214 -0.5444 9.2755 C 0 0 0 0 0 0 7.1435 -1.8912 5.7876 C 0 0 0 0 0 0 6.5133 -1.0928 5.0018 N 0 0 0 0 0 0 6.5960 -1.3411 3.6716 N 0 0 0 0 0 0 6.0112 -0.6090 2.7137 C 0 0 0 0 0 0 5.3228 0.3868 2.9343 O 0 0 0 0 0 0 6.2796 -1.1390 1.3410 C 0 0 0 0 0 0 5.6908 -0.7553 0.1629 C 0 0 0 0 0 0 6.3212 -1.5450 -0.7906 N 0 0 0 0 0 0 7.2262 -2.3721 -0.2124 N 0 0 0 0 0 0 7.2183 -2.1387 1.0597 N 0 0 0 0 0 0 6.1218 -1.5843 -2.1935 C 0 0 0 0 0 0 7.1787 -1.7442 -3.1447 C 0 0 0 0 0 0 6.7000 -1.7546 -4.3597 N 0 0 0 0 0 0 5.3148 -1.5965 -4.1962 O 0 0 0 0 0 0 4.9825 -1.4917 -2.8355 N 0 0 0 0 0 0 8.5583 -1.8598 -2.9140 N 0 0 0 0 0 0 4.6350 0.2603 -0.1395 C 0 0 0 0 0 0 3.3224 -0.3553 -0.2181 N 0 0 0 0 0 0 2.1588 0.2498 -0.5197 C 0 0 0 0 0 0 0.9824 -0.5260 -0.5703 C 0 0 0 0 0 0 -0.2532 0.0725 -0.8851 C 0 0 0 0 0 0 -0.3210 1.4533 -1.1511 C 0 0 0 0 0 0 0.8496 2.2338 -1.1014 C 0 0 0 0 0 0 2.0855 1.6354 -0.7872 C 0 0 0 0 0 0 7.9662 -0.6703 11.8907 H 0 0 0 0 0 0 6.2107 -0.8777 11.9317 H 0 0 0 0 0 0 7.2651 -2.2847 12.0640 H 0 0 0 0 0 0 8.4077 -3.2145 10.0565 H 0 0 0 0 0 0 8.4002 -3.4499 7.5994 H 0 0 0 0 0 0 5.8609 0.0348 7.2787 H 0 0 0 0 0 0 5.8719 0.2651 9.7343 H 0 0 0 0 0 0 7.7145 -2.7261 5.3776 H 0 0 0 0 0 0 7.1477 -2.1328 3.3723 H 0 0 0 0 0 0 8.9499 -1.8253 -1.9839 H 0 0 0 0 0 0 9.1986 -1.9376 -3.6896 H 0 0 0 0 0 0 4.8558 0.7613 -1.0831 H 0 0 0 0 0 0 4.6215 1.0396 0.6234 H 0 0 0 0 0 0 3.2786 -1.3371 0.0087 H 0 0 0 0 0 0 1.0159 -1.5867 -0.3703 H 0 0 0 0 0 0 -1.1491 -0.5296 -0.9220 H 0 0 0 0 0 0 -1.2688 1.9131 -1.3919 H 0 0 0 0 0 0 0.8017 3.2937 -1.3030 H 0 0 0 0 0 0 2.9681 2.2556 -0.7522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02200547 > 30.401 > 7.3448e-05 > 1 > ZINC02200547-598 $$$$ ZINC02201819 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.5080 5.2524 -0.8191 C 0 0 0 0 0 0 -7.7816 6.0348 0.0043 C 0 0 0 0 0 0 -6.3106 5.9402 0.0517 C 0 0 0 0 0 0 -5.6690 4.6850 -0.0247 C 0 0 0 0 0 0 -4.2650 4.5940 0.0165 C 0 0 0 0 0 0 -3.4687 5.7490 0.1270 C 0 0 0 0 0 0 -4.1071 7.0109 0.1948 C 0 0 0 0 0 0 -5.5126 7.1021 0.1561 C 0 0 0 0 0 0 -2.1053 5.5612 0.1597 O 0 0 0 0 0 0 -1.2604 6.7037 0.2509 C 0 0 0 0 0 0 0.2237 6.3539 0.2743 C 0 0 0 0 0 0 0.6214 4.9990 0.2058 C 0 0 0 0 0 0 1.9829 4.6465 0.2260 C 0 0 0 0 0 0 2.9659 5.6467 0.3152 C 0 0 0 0 0 0 2.5900 7.0025 0.3842 C 0 0 0 0 0 0 1.2166 7.3673 0.3641 C 0 0 0 0 0 0 0.8772 8.7408 0.4347 C 0 0 0 0 0 0 1.8799 9.7257 0.5232 C 0 0 0 0 0 0 3.2358 9.3530 0.5425 C 0 0 0 0 0 0 3.5896 7.9934 0.4730 C 0 0 0 0 0 0 -8.3171 6.9382 0.9129 N 0 0 0 0 0 0 -9.6960 6.8695 1.2025 N 0 0 0 0 0 0 -10.5878 7.5465 0.4472 C 0 0 0 0 0 0 -10.8281 8.8256 -1.1188 H 0 0 0 0 0 0 -12.0145 7.4564 0.7811 C 0 0 0 0 0 0 -13.0244 8.3070 0.2382 C 0 0 0 0 0 0 -14.1975 7.9719 0.6951 N 0 0 0 0 0 0 -13.9441 6.8963 1.5620 O 0 0 0 0 0 0 -12.5715 6.5951 1.5943 N 0 0 0 0 0 0 -12.8577 9.3467 -0.6896 N 0 0 0 0 0 0 -9.5861 5.2685 -0.8657 H 0 0 0 0 0 0 -8.0179 4.5572 -1.4891 H 0 0 0 0 0 0 -6.2452 3.7747 -0.1053 H 0 0 0 0 0 0 -3.7878 3.6257 -0.0382 H 0 0 0 0 0 0 -3.5375 7.9247 0.2718 H 0 0 0 0 0 0 -5.9655 8.0812 0.1931 H 0 0 0 0 0 0 -1.4933 7.2539 1.1639 H 0 0 0 0 0 0 -1.4422 7.3572 -0.6039 H 0 0 0 0 0 0 -0.1167 4.2134 0.1365 H 0 0 0 0 0 0 2.2735 3.6072 0.1728 H 0 0 0 0 0 0 4.0096 5.3673 0.3300 H 0 0 0 0 0 0 -0.1511 9.0659 0.4221 H 0 0 0 0 0 0 1.6095 10.7704 0.5762 H 0 0 0 0 0 0 4.0055 10.1085 0.6102 H 0 0 0 0 0 0 4.6336 7.7151 0.4880 H 0 0 0 0 0 0 -7.7485 7.1908 1.7167 H 0 0 0 0 0 0 -10.0407 6.2697 1.9485 H 0 0 0 0 0 0 -12.9701 10.2395 -0.2203 H 0 0 0 0 0 0 -13.6610 9.3435 -1.3119 H 0 0 0 0 0 0 -10.1453 8.2724 -0.5976 N 0 3 0 0 0 0 -9.1706 8.2425 -0.8668 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 25 1 0 0 0 23 50 2 0 0 0 24 50 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02201819 > 55.9341 > 8.50253e-05 > 1 > ZINC02201819-599 $$$$ ZINC02202741 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.0367 -0.2387 12.0923 C 0 0 0 0 0 0 6.9047 -1.1441 11.5955 C 0 0 0 0 0 0 6.9286 -1.3064 10.0881 C 0 0 0 0 0 0 7.6726 -2.3483 9.4985 C 0 0 0 0 0 0 7.6976 -2.4955 8.0976 C 0 0 0 0 0 0 6.9813 -1.6034 7.2701 C 0 0 0 0 0 0 6.2386 -0.5586 7.8674 C 0 0 0 0 0 0 6.2133 -0.4108 9.2679 C 0 0 0 0 0 0 7.0270 -1.7827 5.8103 C 0 0 0 0 0 0 6.3988 -1.0039 5.0034 N 0 0 0 0 0 0 6.5125 -1.2649 3.6779 N 0 0 0 0 0 0 5.9343 -0.5536 2.7006 C 0 0 0 0 0 0 5.2240 0.4321 2.8966 O 0 0 0 0 0 0 6.2395 -1.0931 1.3394 C 0 0 0 0 0 0 5.6679 -0.7325 0.1457 C 0 0 0 0 0 0 6.3312 -1.5208 -0.7863 N 0 0 0 0 0 0 7.2389 -2.3255 -0.1812 N 0 0 0 0 0 0 7.2012 -2.0788 1.0879 N 0 0 0 0 0 0 6.1609 -1.5785 -2.1924 C 0 0 0 0 0 0 7.2394 -1.7295 -3.1206 C 0 0 0 0 0 0 6.7856 -1.7612 -4.3447 N 0 0 0 0 0 0 5.3947 -1.6262 -4.2107 O 0 0 0 0 0 0 5.0333 -1.5131 -2.8580 N 0 0 0 0 0 0 8.6159 -1.8178 -2.8611 N 0 0 0 0 0 0 4.6007 0.2608 -0.1888 C 0 0 0 0 0 0 3.3010 -0.3788 -0.2870 N 0 0 0 0 0 0 2.1333 0.2021 -0.6182 C 0 0 0 0 0 0 0.9720 -0.5951 -0.6840 C 0 0 0 0 0 0 -0.2675 -0.0220 -1.0298 C 0 0 0 0 0 0 -0.3542 1.3545 -1.3120 C 0 0 0 0 0 0 0.8012 2.1562 -1.2473 C 0 0 0 0 0 0 2.0409 1.5833 -0.9021 C 0 0 0 0 0 0 8.0041 -0.1323 13.1766 H 0 0 0 0 0 0 9.0122 -0.6465 11.8258 H 0 0 0 0 0 0 7.9617 0.7582 11.6568 H 0 0 0 0 0 0 5.9402 -0.7341 11.8985 H 0 0 0 0 0 0 6.9792 -2.1257 12.0653 H 0 0 0 0 0 0 8.2282 -3.0367 10.1188 H 0 0 0 0 0 0 8.2733 -3.3003 7.6637 H 0 0 0 0 0 0 5.6835 0.1378 7.2542 H 0 0 0 0 0 0 5.6432 0.3949 9.7078 H 0 0 0 0 0 0 7.6205 -2.6117 5.4209 H 0 0 0 0 0 0 7.0840 -2.0496 3.3984 H 0 0 0 0 0 0 8.9880 -1.7665 -1.9239 H 0 0 0 0 0 0 9.2730 -1.8923 -3.6229 H 0 0 0 0 0 0 4.8316 0.7557 -1.1332 H 0 0 0 0 0 0 4.5581 1.0478 0.5652 H 0 0 0 0 0 0 3.2700 -1.3589 -0.0505 H 0 0 0 0 0 0 1.0202 -1.6528 -0.4718 H 0 0 0 0 0 0 -1.1516 -0.6404 -1.0781 H 0 0 0 0 0 0 -1.3049 1.7947 -1.5766 H 0 0 0 0 0 0 0.7386 3.2129 -1.4613 H 0 0 0 0 0 0 2.9115 2.2196 -0.8561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02202741 > 29.3104 > 5.89547e-05 > 1 > ZINC02202741-600 $$$$ ZINC02202833 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.1716 6.1603 0.2409 C 0 0 0 0 0 0 -3.7584 6.0315 0.2603 O 0 0 0 0 0 0 -2.9818 7.1713 0.2401 C 0 0 0 0 0 0 -3.5136 8.4844 0.2007 C 0 0 0 0 0 0 -2.6645 9.6115 0.1817 C 0 0 0 0 0 0 -1.2659 9.4161 0.2025 C 0 0 0 0 0 0 -0.7289 8.1165 0.2417 C 0 0 0 0 0 0 -1.5813 6.9862 0.2608 C 0 0 0 0 0 0 -1.1284 5.6852 0.2990 O 0 0 0 0 0 0 0.2727 5.4395 0.3212 C 0 0 0 0 0 0 0.6181 3.9549 0.3629 C 0 0 0 0 0 0 -0.4231 2.9986 0.3753 C 0 0 0 0 0 0 -0.1357 1.6224 0.4136 C 0 0 0 0 0 0 1.1993 1.1842 0.4399 C 0 0 0 0 0 0 2.2508 2.1216 0.4281 C 0 0 0 0 0 0 1.9692 3.5140 0.3894 C 0 0 0 0 0 0 3.0525 4.4266 0.3785 C 0 0 0 0 0 0 4.3825 3.9642 0.4054 C 0 0 0 0 0 0 4.6494 2.5840 0.4436 C 0 0 0 0 0 0 3.5848 1.6647 0.4548 C 0 0 0 0 0 0 -3.2617 10.9580 0.1406 C 0 0 0 0 0 0 -2.5331 12.0241 0.1218 N 0 0 0 0 0 0 -3.4221 13.0761 0.0849 N 0 0 0 0 0 0 -3.0012 14.3588 0.0571 C 0 0 0 0 0 0 -1.3656 15.5925 0.0443 H 0 0 0 0 0 0 -3.9731 15.4563 0.0181 C 0 0 0 0 0 0 -5.3878 15.2631 0.0070 C 0 0 0 0 0 0 -6.0045 16.4093 -0.0292 N 0 0 0 0 0 0 -4.9730 17.3637 -0.0417 O 0 0 0 0 0 0 -3.7136 16.7388 -0.0115 N 0 0 0 0 0 0 -6.0836 14.0432 0.0301 N 0 0 0 0 0 0 -5.5350 6.7030 1.1144 H 0 0 0 0 0 0 -5.5148 6.6577 -0.6670 H 0 0 0 0 0 0 -5.6211 5.1674 0.2611 H 0 0 0 0 0 0 -4.5815 8.6364 0.1847 H 0 0 0 0 0 0 -0.5853 10.2545 0.1890 H 0 0 0 0 0 0 0.3449 8.0104 0.2566 H 0 0 0 0 0 0 0.7101 5.9149 1.2005 H 0 0 0 0 0 0 0.7302 5.8699 -0.5710 H 0 0 0 0 0 0 -1.4568 3.3131 0.3556 H 0 0 0 0 0 0 -0.9411 0.9022 0.4228 H 0 0 0 0 0 0 1.4113 0.1251 0.4693 H 0 0 0 0 0 0 2.8879 5.4921 0.3496 H 0 0 0 0 0 0 5.2010 4.6693 0.3968 H 0 0 0 0 0 0 5.6698 2.2288 0.4642 H 0 0 0 0 0 0 3.7980 0.6058 0.4842 H 0 0 0 0 0 0 -4.3557 10.9928 0.1273 H 0 0 0 0 0 0 -4.4323 12.9074 0.0777 H 0 0 0 0 0 0 -6.7499 14.0847 0.7976 H 0 0 0 0 0 0 -6.7323 14.0452 -0.7535 H 0 0 0 0 0 0 -1.6793 14.6291 0.0653 N 0 3 0 0 0 0 -1.0116 13.8701 0.0922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 26 1 0 0 0 24 51 2 0 0 0 25 51 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02202833 > 65.7371 > 9.85178e-05 > 1 > ZINC02202833-601 $$$$ ZINC02203009 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.1554 0.4253 0.6404 C 0 0 0 0 0 0 -1.1958 1.3523 -0.0768 C 0 0 0 0 0 0 -0.2409 0.8277 -0.9717 C 0 0 0 0 0 0 0.6547 1.6899 -1.6328 C 0 0 0 0 0 0 0.5976 3.0781 -1.4023 C 0 0 0 0 0 0 -0.3595 3.6115 -0.5131 C 0 0 0 0 0 0 -1.2493 2.7428 0.1535 C 0 0 0 0 0 0 -0.4143 5.1042 -0.2409 C 0 0 0 0 0 0 0.0773 5.8705 -1.3343 O 0 0 0 0 0 0 0.0896 7.2428 -1.2192 C 0 0 0 0 0 0 -0.3432 7.9546 -0.0735 C 0 0 0 0 0 0 -0.2930 9.3624 -0.0475 C 0 0 0 0 0 0 0.1890 10.0862 -1.1616 C 0 0 0 0 0 0 0.6200 9.3762 -2.3017 C 0 0 0 0 0 0 0.5694 7.9689 -2.3265 C 0 0 0 0 0 0 0.2519 11.5564 -1.1613 C 0 0 0 0 0 0 -0.1281 12.2574 -0.1533 N 0 0 0 0 0 0 -0.0258 13.6048 -0.2630 N 0 0 0 0 0 0 -0.3696 14.4837 0.6884 C 0 0 0 0 0 0 -0.8214 14.1621 1.7876 O 0 0 0 0 0 0 -0.1417 15.9047 0.2715 C 0 0 0 0 0 0 -0.3669 17.0497 0.9960 C 0 0 0 0 0 0 0.0300 18.0663 0.1342 N 0 0 0 0 0 0 0.4660 17.5582 -1.0440 N 0 0 0 0 0 0 0.3614 16.2713 -0.9819 N 0 0 0 0 0 0 0.0475 19.4682 0.3537 C 0 0 0 0 0 0 -0.1953 20.4478 -0.6619 C 0 0 0 0 0 0 -0.1058 21.6514 -0.1629 N 0 0 0 0 0 0 0.1950 21.4526 1.1937 O 0 0 0 0 0 0 0.2820 20.0821 1.4891 N 0 0 0 0 0 0 -0.5127 20.2553 -2.0155 N 0 0 0 0 0 0 -0.9016 17.2741 2.3801 C 0 0 0 0 0 0 -1.7313 0.1095 1.5937 H 0 0 0 0 0 0 -3.1060 0.9229 0.8342 H 0 0 0 0 0 0 -2.3582 -0.4640 0.0429 H 0 0 0 0 0 0 -0.1890 -0.2363 -1.1531 H 0 0 0 0 0 0 1.3875 1.2869 -2.3165 H 0 0 0 0 0 0 1.2899 3.7342 -1.9101 H 0 0 0 0 0 0 -1.9757 3.1470 0.8436 H 0 0 0 0 0 0 -1.4483 5.3838 -0.0318 H 0 0 0 0 0 0 0.1784 5.3024 0.6534 H 0 0 0 0 0 0 -0.7187 7.4472 0.8016 H 0 0 0 0 0 0 -0.6288 9.8837 0.8382 H 0 0 0 0 0 0 0.9931 9.9039 -3.1674 H 0 0 0 0 0 0 0.9017 7.4358 -3.2053 H 0 0 0 0 0 0 0.6372 12.0473 -2.0568 H 0 0 0 0 0 0 0.3389 13.9838 -1.1258 H 0 0 0 0 0 0 -0.6076 19.3337 -2.4168 H 0 0 0 0 0 0 -0.6814 21.0478 -2.6164 H 0 0 0 0 0 0 -0.0869 17.4066 3.0923 H 0 0 0 0 0 0 -1.5367 18.1588 2.4237 H 0 0 0 0 0 0 -1.5065 16.4338 2.7197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02203009 > 49.4434 > 0.000121406 > 1 > ZINC02203009-602 $$$$ ZINC02203523 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.5680 -0.9825 0.8609 C 0 0 0 0 0 0 2.3329 -0.1302 0.6555 C 0 0 0 0 0 0 1.2261 -0.2684 1.5179 C 0 0 0 0 0 0 0.0789 0.5266 1.3286 C 0 0 0 0 0 0 0.0321 1.4708 0.2811 C 0 0 0 0 0 0 1.1384 1.6025 -0.5840 C 0 0 0 0 0 0 2.2863 0.8080 -0.3958 C 0 0 0 0 0 0 -1.2097 2.3153 0.0588 C 0 0 0 0 0 0 -1.9198 2.5550 1.2682 O 0 0 0 0 0 0 -3.0733 3.3062 1.2136 C 0 0 0 0 0 0 -3.6210 3.8459 0.0236 C 0 0 0 0 0 0 -4.8077 4.6021 0.0680 C 0 0 0 0 0 0 -5.4587 4.8275 1.2953 C 0 0 0 0 0 0 -4.9256 4.2964 2.4914 C 0 0 0 0 0 0 -3.7357 3.5395 2.4354 C 0 0 0 0 0 0 -5.5783 4.5120 3.7920 C 0 0 0 0 0 0 -6.6631 5.1911 3.9096 N 0 0 0 0 0 0 -7.1758 5.3254 5.1575 N 0 0 0 0 0 0 -8.2974 5.9924 5.4624 C 0 0 0 0 0 0 -9.0020 6.5649 4.6308 O 0 0 0 0 0 0 -8.6055 5.9649 6.9285 C 0 0 0 0 0 0 -9.6723 6.5298 7.5836 C 0 0 0 0 0 0 -9.4618 6.1822 8.9135 N 0 0 0 0 0 0 -8.3284 5.4516 9.0483 N 0 0 0 0 0 0 -7.8010 5.3209 7.8754 N 0 0 0 0 0 0 -10.2613 6.4699 10.0500 C 0 0 0 0 0 0 -9.7429 6.7044 11.3639 C 0 0 0 0 0 0 -10.7172 6.9361 12.2022 N 0 0 0 0 0 0 -11.8827 6.8549 11.4241 O 0 0 0 0 0 0 -11.5692 6.5660 10.0857 N 0 0 0 0 0 0 -8.4070 6.7283 11.7939 N 0 0 0 0 0 0 -10.8373 7.3395 7.0947 C 0 0 0 0 0 0 4.0768 -1.1663 -0.0858 H 0 0 0 0 0 0 4.2635 -0.4800 1.5334 H 0 0 0 0 0 0 3.3071 -1.9483 1.2946 H 0 0 0 0 0 0 1.2506 -0.9837 2.3273 H 0 0 0 0 0 0 -0.7668 0.4121 1.9912 H 0 0 0 0 0 0 1.1110 2.3158 -1.3948 H 0 0 0 0 0 0 3.1293 0.9222 -1.0620 H 0 0 0 0 0 0 -0.9130 3.2658 -0.3878 H 0 0 0 0 0 0 -1.8473 1.7898 -0.6538 H 0 0 0 0 0 0 -3.1522 3.6949 -0.9367 H 0 0 0 0 0 0 -5.2218 5.0113 -0.8420 H 0 0 0 0 0 0 -6.3695 5.4106 1.3122 H 0 0 0 0 0 0 -3.3131 3.1257 3.3394 H 0 0 0 0 0 0 -5.1087 4.0717 4.6735 H 0 0 0 0 0 0 -6.6798 4.8900 5.9227 H 0 0 0 0 0 0 -7.6378 6.5711 11.1589 H 0 0 0 0 0 0 -8.1858 6.9300 12.7572 H 0 0 0 0 0 0 -11.7138 6.7075 6.9507 H 0 0 0 0 0 0 -11.1000 8.1272 7.8009 H 0 0 0 0 0 0 -10.6192 7.8268 6.1447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02203523 > 49.261 > 5.53432e-05 > 1 > ZINC02203523-603 $$$$ ZINC02203550 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.9703 16.9633 -0.0091 C 0 0 0 0 0 0 9.7089 15.6413 0.1103 C 0 0 0 0 0 0 11.1187 15.6479 0.1818 C 0 0 0 0 0 0 11.8328 14.4406 0.2930 C 0 0 0 0 0 0 11.1403 13.2174 0.3335 C 0 0 0 0 0 0 9.7346 13.2031 0.2627 C 0 0 0 0 0 0 9.0068 14.4095 0.1507 C 0 0 0 0 0 0 7.4847 14.3797 0.0750 C 0 0 0 0 0 0 6.9481 13.0622 0.1249 O 0 0 0 0 0 0 5.5804 12.9081 0.0648 C 0 0 0 0 0 0 4.6587 13.9785 -0.0451 C 0 0 0 0 0 0 3.2756 13.7212 -0.0999 C 0 0 0 0 0 0 2.7984 12.3983 -0.0460 C 0 0 0 0 0 0 3.7041 11.3192 0.0636 C 0 0 0 0 0 0 5.0886 11.5885 0.1178 C 0 0 0 0 0 0 3.2416 9.9240 0.1224 C 0 0 0 0 0 0 1.9954 9.6133 0.0758 N 0 0 0 0 0 0 1.6843 8.2951 0.1380 N 0 0 0 0 0 0 0.4419 7.7941 0.1078 C 0 0 0 0 0 0 -0.5738 8.4846 0.0218 O 0 0 0 0 0 0 0.4200 6.2983 0.1930 C 0 0 0 0 0 0 -0.6705 5.4632 0.2020 C 0 0 0 0 0 0 -0.1112 4.1948 0.3105 N 0 0 0 0 0 0 1.2412 4.2657 0.3602 N 0 0 0 0 0 0 1.5743 5.5122 0.2820 N 0 0 0 0 0 0 -0.7604 2.9356 0.3929 C 0 0 0 0 0 0 -0.2376 1.7199 -0.1538 C 0 0 0 0 0 0 -1.0526 0.7274 0.0839 N 0 0 0 0 0 0 -2.1195 1.3046 0.7902 O 0 0 0 0 0 0 -1.9129 2.6827 0.9664 N 0 0 0 0 0 0 0.9493 1.5154 -0.8743 N 0 0 0 0 0 0 -2.1443 5.7344 0.1226 C 0 0 0 0 0 0 8.2952 17.1032 0.8354 H 0 0 0 0 0 0 9.6623 17.8057 -0.0236 H 0 0 0 0 0 0 8.3887 16.9958 -0.9306 H 0 0 0 0 0 0 11.6632 16.5807 0.1518 H 0 0 0 0 0 0 12.9118 14.4533 0.3473 H 0 0 0 0 0 0 11.6859 12.2890 0.4190 H 0 0 0 0 0 0 9.2187 12.2547 0.2953 H 0 0 0 0 0 0 7.1808 14.8606 -0.8559 H 0 0 0 0 0 0 7.0913 14.9641 0.9081 H 0 0 0 0 0 0 4.9848 15.0063 -0.0891 H 0 0 0 0 0 0 2.5766 14.5407 -0.1835 H 0 0 0 0 0 0 1.7329 12.2178 -0.0891 H 0 0 0 0 0 0 5.7960 10.7763 0.2017 H 0 0 0 0 0 0 3.9988 9.1426 0.2086 H 0 0 0 0 0 0 2.4434 7.6325 0.2151 H 0 0 0 0 0 0 1.1831 0.5970 -1.2201 H 0 0 0 0 0 0 1.5842 2.2717 -1.0852 H 0 0 0 0 0 0 -2.5891 5.7462 1.1179 H 0 0 0 0 0 0 -2.3526 6.6960 -0.3459 H 0 0 0 0 0 0 -2.6580 4.9767 -0.4690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02203550 > 51.62 > 0.000157101 > 1 > ZINC02203550-604 $$$$ ZINC02203732 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -12.4149 5.3005 -2.1960 C 0 0 0 0 0 0 -11.2866 5.2295 -3.0553 O 0 0 0 0 0 0 -10.1670 4.5671 -2.6025 C 0 0 0 0 0 0 -9.0575 4.5243 -3.4683 C 0 0 0 0 0 0 -7.8701 3.8698 -3.0898 C 0 0 0 0 0 0 -7.7690 3.2487 -1.8283 C 0 0 0 0 0 0 -8.8819 3.2790 -0.9601 C 0 0 0 0 0 0 -10.0692 3.9342 -1.3393 C 0 0 0 0 0 0 -6.6237 2.6141 -1.5083 N 0 0 0 0 0 0 -5.8757 2.4640 -0.3642 C 0 0 0 0 0 0 -4.7244 1.8568 -0.5728 N 0 0 0 0 0 0 -4.0174 1.7252 0.5462 C 0 0 0 0 0 0 -4.3535 2.1271 1.7681 N 0 0 0 0 0 0 -5.5268 2.7186 1.7788 C 0 0 0 0 0 0 -6.3592 2.9228 0.7813 N 0 0 0 0 0 0 -5.9388 3.1645 2.9935 N 0 0 0 0 0 0 -2.6535 1.0910 0.4034 C 0 0 0 0 0 0 -1.4303 2.3767 0.0072 S 0 0 0 0 0 0 -0.0099 1.3559 -0.0652 C 0 0 0 0 0 0 1.1985 1.8727 -0.2976 N 0 0 0 0 0 0 1.4278 2.8387 -0.4486 H 0 0 0 0 0 0 2.0216 0.8121 -0.2829 C 0 0 0 0 0 0 1.3470 -0.3223 -0.0503 N 0 0 0 0 0 0 0.0196 0.0332 0.0918 N 0 0 0 0 0 0 3.4702 0.8795 -0.4939 C 0 0 0 0 0 0 4.1151 2.1212 -0.7037 C 0 0 0 0 0 0 5.5084 2.1776 -0.9069 C 0 0 0 0 0 0 6.2706 0.9943 -0.9027 C 0 0 0 0 0 0 5.6388 -0.2461 -0.6950 C 0 0 0 0 0 0 4.2459 -0.3023 -0.4918 C 0 0 0 0 0 0 -13.2091 5.8594 -2.6907 H 0 0 0 0 0 0 -12.8042 4.3077 -1.9667 H 0 0 0 0 0 0 -12.1763 5.8196 -1.2667 H 0 0 0 0 0 0 -9.1200 5.0012 -4.4351 H 0 0 0 0 0 0 -7.0380 3.8583 -3.7782 H 0 0 0 0 0 0 -8.8363 2.7987 0.0061 H 0 0 0 0 0 0 -10.8903 3.9340 -0.6400 H 0 0 0 0 0 0 -6.0866 2.3123 -2.3029 H 0 0 0 0 0 0 -6.9074 3.4202 3.0825 H 0 0 0 0 0 0 -5.4399 2.8278 3.7991 H 0 0 0 0 0 0 -2.6740 0.3384 -0.3857 H 0 0 0 0 0 0 -2.3779 0.5867 1.3306 H 0 0 0 0 0 0 3.5532 3.0422 -0.7104 H 0 0 0 0 0 0 5.9946 3.1295 -1.0661 H 0 0 0 0 0 0 7.3392 1.0370 -1.0584 H 0 0 0 0 0 0 6.2210 -1.1564 -0.6911 H 0 0 0 0 0 0 3.7723 -1.2613 -0.3334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02203732 > -230.898 > 7.543e-05 > 1 > ZINC02203732-605 $$$$ ZINC02203907 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.7256 0.3980 -2.3664 C 0 0 0 0 0 0 -3.9016 1.4771 -1.6585 C 0 0 0 0 0 0 -2.7420 0.8841 -1.0953 O 0 0 0 0 0 0 -1.8635 1.6511 -0.4191 C 0 0 0 0 0 0 -2.0188 2.8638 -0.2621 O 0 0 0 0 0 0 -0.6967 0.8759 0.1109 C 0 0 0 0 0 0 -0.5998 -0.5137 -0.1039 C 0 0 0 0 0 0 0.4258 -1.2576 0.3486 N 0 0 0 0 0 0 1.3613 -0.6057 1.0214 C 0 0 0 0 0 0 1.3914 0.6885 1.2970 N 0 0 0 0 0 0 0.3742 1.4293 0.8462 C 0 0 0 0 0 0 0.4834 2.7223 1.1626 N 0 0 0 0 0 0 2.7169 -1.5425 1.6627 S 0 0 0 0 0 0 2.5478 -3.0627 0.6909 C 0 0 0 0 0 0 3.7536 -3.9324 0.9318 C 0 0 0 0 0 0 4.7783 -3.7580 0.1026 N 0 0 0 0 0 0 5.7952 -4.5276 0.4188 C 0 0 0 0 0 0 5.9031 -5.3924 1.4038 N 0 0 0 0 0 0 4.7972 -5.4479 2.1315 C 0 0 0 0 0 0 3.6838 -4.7618 1.9697 N 0 0 0 0 0 0 4.7564 -6.3026 3.2084 N 0 0 0 0 0 0 5.6480 -7.1012 3.8265 C 0 0 0 0 0 0 6.5913 -7.8698 3.1071 C 0 0 0 0 0 0 7.4938 -8.7092 3.7882 C 0 0 0 0 0 0 7.4559 -8.7926 5.1917 C 0 0 0 0 0 0 6.5135 -8.0385 5.9142 C 0 0 0 0 0 0 5.6102 -7.1986 5.2342 C 0 0 0 0 0 0 8.3224 -9.5996 5.8465 F 0 0 0 0 0 0 6.8822 -4.4102 -0.3861 N 0 0 0 0 0 0 -4.1519 -0.0734 -3.1646 H 0 0 0 0 0 0 -5.0353 -0.3802 -1.6685 H 0 0 0 0 0 0 -5.6248 0.8263 -2.8095 H 0 0 0 0 0 0 -4.4944 1.9497 -0.8738 H 0 0 0 0 0 0 -3.6131 2.2557 -2.3663 H 0 0 0 0 0 0 -1.3506 -1.0657 -0.6500 H 0 0 0 0 0 0 1.2681 3.0525 1.7023 H 0 0 0 0 0 0 -0.2285 3.3883 0.8901 H 0 0 0 0 0 0 1.6355 -3.5881 0.9744 H 0 0 0 0 0 0 2.4740 -2.8197 -0.3698 H 0 0 0 0 0 0 3.9079 -6.1477 3.7256 H 0 0 0 0 0 0 6.6314 -7.8226 2.0285 H 0 0 0 0 0 0 8.2155 -9.2910 3.2352 H 0 0 0 0 0 0 6.4869 -8.1070 6.9913 H 0 0 0 0 0 0 4.8956 -6.6259 5.8071 H 0 0 0 0 0 0 7.7439 -4.7745 -0.0161 H 0 0 0 0 0 0 6.9195 -3.5831 -0.9572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02203907 > -345.144 > 0.000142985 > 1 > ZINC02203907-606 $$$$ ZINC02204048 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.7478 15.7361 3.4469 C 0 0 0 0 0 0 2.9725 15.7640 1.9326 C 0 0 0 0 0 0 3.0204 14.4328 1.4435 O 0 0 0 0 0 0 3.2111 14.2137 0.1272 C 0 0 0 0 0 0 3.3486 15.1274 -0.6887 O 0 0 0 0 0 0 3.2367 12.7584 -0.2260 C 0 0 0 0 0 0 3.0596 11.7744 0.7675 C 0 0 0 0 0 0 3.0743 10.4549 0.5059 N 0 0 0 0 0 0 3.2675 10.1173 -0.7596 C 0 0 0 0 0 0 3.4419 10.9345 -1.7861 N 0 0 0 0 0 0 3.4297 12.2458 -1.5275 C 0 0 0 0 0 0 3.6169 12.9989 -2.6147 N 0 0 0 0 0 0 3.2667 8.3954 -1.1611 S 0 0 0 0 0 0 3.4896 7.6788 0.4884 C 0 0 0 0 0 0 3.7364 6.1996 0.3495 C 0 0 0 0 0 0 5.0061 5.8263 0.2217 N 0 0 0 0 0 0 5.1156 4.5262 0.0660 C 0 0 0 0 0 0 4.1684 3.6156 0.0226 N 0 0 0 0 0 0 2.9645 4.1504 0.1675 C 0 0 0 0 0 0 2.6576 5.4216 0.3363 N 0 0 0 0 0 0 1.8640 3.3269 0.1359 N 0 0 0 0 0 0 1.6540 2.0191 -0.1158 C 0 0 0 0 0 0 2.5354 1.0138 0.3408 C 0 0 0 0 0 0 2.2688 -0.3435 0.0773 C 0 0 0 0 0 0 1.1142 -0.7124 -0.6414 C 0 0 0 0 0 0 0.2256 0.2855 -1.0891 C 0 0 0 0 0 0 0.4934 1.6426 -0.8247 C 0 0 0 0 0 0 0.8266 -2.1724 -0.9235 C 0 0 0 0 0 0 6.3852 4.0644 -0.0687 N 0 0 0 0 0 0 3.5550 15.2068 3.9538 H 0 0 0 0 0 0 2.7066 16.7478 3.8507 H 0 0 0 0 0 0 1.8100 15.2388 3.6954 H 0 0 0 0 0 0 3.9063 16.2781 1.6997 H 0 0 0 0 0 0 2.1654 16.3102 1.4419 H 0 0 0 0 0 0 2.9009 12.0265 1.8057 H 0 0 0 0 0 0 3.7345 12.5705 -3.5194 H 0 0 0 0 0 0 3.6160 14.0094 -2.5562 H 0 0 0 0 0 0 2.6047 7.8628 1.0985 H 0 0 0 0 0 0 4.3385 8.1486 0.9865 H 0 0 0 0 0 0 1.0269 3.8833 0.1423 H 0 0 0 0 0 0 3.4232 1.2746 0.8984 H 0 0 0 0 0 0 2.9565 -1.0968 0.4323 H 0 0 0 0 0 0 -0.6654 0.0162 -1.6372 H 0 0 0 0 0 0 -0.2002 2.3908 -1.1794 H 0 0 0 0 0 0 0.2382 -2.6031 -0.1130 H 0 0 0 0 0 0 0.2684 -2.2872 -1.8531 H 0 0 0 0 0 0 1.7527 -2.7404 -1.0159 H 0 0 0 0 0 0 6.4736 3.1384 -0.4520 H 0 0 0 0 0 0 7.0778 4.7508 -0.3143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02204048 > -340.075 > 9.33953e-05 > 1 > ZINC02204048-607 $$$$ ZINC02206589 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.8514 2.8978 2.3280 C 0 0 0 0 0 0 -2.4144 1.6728 1.9232 C 0 0 0 0 0 0 -2.1660 1.1845 0.6272 C 0 0 0 0 0 0 -1.3563 1.9281 -0.2494 C 0 0 0 0 0 0 -0.7697 3.1738 0.1304 C 0 0 0 0 0 0 -1.0403 3.6367 1.4419 C 0 0 0 0 0 0 -0.0159 3.6406 -1.0066 C 0 0 0 0 0 0 -0.1461 2.7225 -2.0150 C 0 0 0 0 0 0 -0.9537 1.6942 -1.5525 N 0 0 0 0 0 0 -1.2081 0.8890 -2.1052 H 0 0 0 0 0 0 0.7680 4.8763 -1.1112 C 0 0 0 0 0 0 0.8581 5.7072 -0.1369 N 0 0 0 0 0 0 1.6068 6.8180 -0.3284 N 0 0 0 0 0 0 1.7528 7.7847 0.5895 C 0 0 0 0 0 0 1.2165 7.7628 1.6957 O 0 0 0 0 0 0 2.6484 8.9639 0.2119 C 0 0 0 0 0 0 1.8404 10.2621 0.0369 C 0 0 0 0 0 0 2.7354 11.4991 -0.1574 C 0 0 0 0 0 0 1.9186 12.7400 -0.5156 C 0 0 0 0 0 0 1.3602 12.8012 -1.6094 O 0 0 0 0 0 0 1.8631 13.7137 0.4048 N 0 0 0 0 0 0 1.1918 14.8756 0.2294 N 0 0 0 0 0 0 1.1835 15.7099 1.2050 C 0 0 0 0 0 0 0.4882 16.9987 1.1172 C 0 0 0 0 0 0 0.4469 17.9228 2.1277 C 0 0 0 0 0 0 -0.2951 19.0068 1.6829 N 0 0 0 0 0 0 -0.4786 19.8277 2.2406 H 0 0 0 0 0 0 -0.7427 18.8036 0.3894 C 0 0 0 0 0 0 -0.2557 17.5194 -0.0028 C 0 0 0 0 0 0 -0.5884 17.0784 -1.3076 C 0 0 0 0 0 0 -1.3641 17.8744 -2.1756 C 0 0 0 0 0 0 -1.8286 19.1362 -1.7590 C 0 0 0 0 0 0 -1.5166 19.6042 -0.4693 C 0 0 0 0 0 0 -2.0408 3.2772 3.3228 H 0 0 0 0 0 0 -3.0358 1.1115 2.6071 H 0 0 0 0 0 0 -2.5966 0.2463 0.3133 H 0 0 0 0 0 0 -0.6161 4.5766 1.7667 H 0 0 0 0 0 0 0.2658 2.7175 -3.0148 H 0 0 0 0 0 0 1.2797 5.0732 -2.0545 H 0 0 0 0 0 0 2.0556 6.9034 -1.2265 H 0 0 0 0 0 0 3.3789 9.0861 1.0122 H 0 0 0 0 0 0 3.2127 8.7414 -0.6941 H 0 0 0 0 0 0 1.1683 10.1536 -0.8168 H 0 0 0 0 0 0 1.1974 10.4180 0.9055 H 0 0 0 0 0 0 3.3346 11.6797 0.7354 H 0 0 0 0 0 0 3.4370 11.3254 -0.9739 H 0 0 0 0 0 0 2.3247 13.5955 1.2925 H 0 0 0 0 0 0 1.7009 15.4759 2.1366 H 0 0 0 0 0 0 0.8805 17.8973 3.1180 H 0 0 0 0 0 0 -0.2401 16.1108 -1.6412 H 0 0 0 0 0 0 -1.6027 17.5105 -3.1656 H 0 0 0 0 0 0 -2.4234 19.7413 -2.4291 H 0 0 0 0 0 0 -1.8716 20.5705 -0.1463 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02206589 > 20.7755 > 0.000102445 > 1 > ZINC02206589-608 $$$$ ZINC02207238 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.5310 2.2018 1.5016 C 0 0 0 0 0 0 0.1845 1.6359 0.1173 C 0 0 0 0 0 0 1.1062 2.1924 -0.9813 C 0 0 0 0 0 0 0.0687 0.1301 0.1182 C 0 0 0 0 0 0 -1.0343 -0.6927 0.1483 C 0 0 0 0 0 0 -0.6002 -2.0220 0.1102 N 0 0 0 0 0 0 0.6898 -2.0530 0.0853 N 0 0 0 0 0 0 1.1301 -0.7736 0.0961 N 0 0 0 0 0 0 2.5243 -0.5469 0.0758 C 0 0 0 0 0 0 3.3771 -1.0474 -0.9530 C 0 0 0 0 0 0 4.6158 -0.7037 -0.7229 N 0 0 0 0 0 0 4.5634 0.0262 0.4762 O 0 0 0 0 0 0 3.2447 0.1050 0.9553 N 0 0 0 0 0 0 3.0230 -1.7930 -2.0874 N 0 0 0 0 0 0 -2.4827 -0.3105 0.2145 C 0 0 0 0 0 0 -2.8950 0.8482 0.2831 O 0 0 0 0 0 0 -3.3131 -1.3575 0.1914 N 0 0 0 0 0 0 -4.6955 -1.1951 0.2505 N 0 0 0 0 0 0 -5.5790 -2.2531 0.3932 C 0 0 0 0 0 0 -5.1946 -3.5411 0.4767 C 0 0 0 0 0 0 -6.9947 -1.8545 0.5076 C 0 0 0 0 0 0 -7.5242 -0.8364 -0.3152 C 0 0 0 0 0 0 -8.8780 -0.4617 -0.2130 C 0 0 0 0 0 0 -9.7402 -1.0957 0.7082 C 0 0 0 0 0 0 -9.2088 -2.1188 1.5234 C 0 0 0 0 0 0 -7.8554 -2.4961 1.4236 C 0 0 0 0 0 0 -11.1580 -0.7014 0.8140 C 0 0 0 0 0 0 -12.1726 -1.6756 0.9539 C 0 0 0 0 0 0 -13.5271 -1.3019 1.0547 C 0 0 0 0 0 0 -13.8867 0.0578 1.0178 C 0 0 0 0 0 0 -12.8887 1.0398 0.8795 C 0 0 0 0 0 0 -11.5359 0.6602 0.7781 C 0 0 0 0 0 0 1.5082 1.8753 1.8519 H 0 0 0 0 0 0 0.5360 3.2921 1.4890 H 0 0 0 0 0 0 -0.2060 1.8901 2.2425 H 0 0 0 0 0 0 -0.7946 2.0446 -0.1275 H 0 0 0 0 0 0 0.8221 1.8105 -1.9624 H 0 0 0 0 0 0 1.0363 3.2798 -1.0260 H 0 0 0 0 0 0 2.1549 1.9530 -0.8164 H 0 0 0 0 0 0 2.0735 -2.0959 -2.2498 H 0 0 0 0 0 0 3.7333 -2.1144 -2.7277 H 0 0 0 0 0 0 -2.9548 -2.3004 0.1406 H 0 0 0 0 0 0 -5.0182 -0.2363 0.3374 H 0 0 0 0 0 0 -5.9220 -4.3302 0.6014 H 0 0 0 0 0 0 -4.1606 -3.8440 0.4203 H 0 0 0 0 0 0 -6.8967 -0.3447 -1.0441 H 0 0 0 0 0 0 -9.2597 0.3130 -0.8617 H 0 0 0 0 0 0 -9.8411 -2.6159 2.2442 H 0 0 0 0 0 0 -7.4770 -3.2749 2.0692 H 0 0 0 0 0 0 -11.9133 -2.7240 0.9746 H 0 0 0 0 0 0 -14.2898 -2.0600 1.1582 H 0 0 0 0 0 0 -14.9250 0.3467 1.0954 H 0 0 0 0 0 0 -13.1592 2.0854 0.8532 H 0 0 0 0 0 0 -10.7805 1.4263 0.6817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02207238 > 30.4382 > 4.39862e-05 > 1 > ZINC02207238-609 $$$$ ZINC02207298 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.2335 -0.0113 -0.7314 C 0 0 0 0 0 0 4.8438 0.5241 -0.4554 C 0 0 0 0 0 0 4.5413 1.8752 -0.7143 C 0 0 0 0 0 0 3.2497 2.3732 -0.4545 C 0 0 0 0 0 0 2.2406 1.5315 0.0687 C 0 0 0 0 0 0 2.5565 0.1778 0.3266 C 0 0 0 0 0 0 3.8475 -0.3232 0.0677 C 0 0 0 0 0 0 0.8894 2.0496 0.3412 C 0 0 0 0 0 0 -0.1998 1.3759 0.8427 C 0 0 0 0 0 0 -1.6073 2.3894 1.0042 S 0 0 0 0 0 0 -0.6717 3.7410 0.3746 C 0 0 0 0 0 0 0.5853 3.3940 0.0850 N 0 0 0 0 0 0 -1.2127 5.0910 0.1883 C 0 0 0 0 0 0 -2.4884 5.4280 0.4765 C 0 0 0 0 0 0 -3.0627 6.6892 0.3318 N 0 0 0 0 0 0 -4.3692 7.0219 0.3861 C 0 0 0 0 0 0 -5.4075 6.0614 0.4647 C 0 0 0 0 0 0 -6.7554 6.4712 0.5117 C 0 0 0 0 0 0 -7.0715 7.8428 0.4795 C 0 0 0 0 0 0 -6.0489 8.8055 0.3941 C 0 0 0 0 0 0 -4.7022 8.3935 0.3461 C 0 0 0 0 0 0 -8.7820 8.3811 0.5226 S 0 0 0 0 0 0 -9.5984 7.2225 0.9302 O 0 0 0 0 0 0 -8.8165 9.6021 1.3421 O 0 0 0 0 0 0 -9.0537 8.7937 -1.0842 N 0 0 0 0 0 0 -9.3918 7.9322 -1.9832 C 0 0 0 0 0 0 -9.6548 6.5964 -1.7911 N 0 0 0 0 0 0 -9.5279 8.3288 -3.2904 N 0 0 0 0 0 0 -0.2833 6.0460 -0.3280 C 0 0 0 0 0 0 0.3980 6.8903 -0.7377 N 0 0 0 0 0 0 6.8662 0.1151 0.1474 H 0 0 0 0 0 0 6.2006 -1.0718 -0.9825 H 0 0 0 0 0 0 6.6951 0.5171 -1.5661 H 0 0 0 0 0 0 5.2961 2.5381 -1.1124 H 0 0 0 0 0 0 3.0390 3.4128 -0.6608 H 0 0 0 0 0 0 1.8120 -0.4921 0.7269 H 0 0 0 0 0 0 4.0687 -1.3606 0.2736 H 0 0 0 0 0 0 -0.2616 0.3385 1.1298 H 0 0 0 0 0 0 -3.1604 4.6835 0.8724 H 0 0 0 0 0 0 -2.4416 7.4617 0.1200 H 0 0 0 0 0 0 -5.1997 5.0032 0.4785 H 0 0 0 0 0 0 -7.5474 5.7396 0.5689 H 0 0 0 0 0 0 -6.3094 9.8538 0.3657 H 0 0 0 0 0 0 -3.9289 9.1455 0.2824 H 0 0 0 0 0 0 -9.8015 6.2386 -0.8508 H 0 0 0 0 0 0 -9.9962 5.9602 -2.4941 H 0 0 0 0 0 0 -9.3946 9.2929 -3.5629 H 0 0 0 0 0 0 -9.7927 7.7425 -4.0656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 3 0 0 0 M END > ZINC02207298 > 30.3713 > 0.000117507 > 1 > ZINC02207298-610 $$$$ ZINC02208076 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -10.9482 2.2525 -1.6611 C 0 0 0 0 0 0 -10.5474 3.2285 -0.7119 O 0 0 0 0 0 0 -9.2097 3.3207 -0.3873 C 0 0 0 0 0 0 -8.2089 2.4883 -0.9428 C 0 0 0 0 0 0 -6.8627 2.6398 -0.5635 C 0 0 0 0 0 0 -6.4735 3.6194 0.3759 C 0 0 0 0 0 0 -7.4804 4.4466 0.9238 C 0 0 0 0 0 0 -8.8414 4.3082 0.5536 C 0 0 0 0 0 0 -9.8547 5.0935 1.0645 O 0 0 0 0 0 0 -9.5228 6.1039 2.0048 C 0 0 0 0 0 0 -5.0540 3.7739 0.7706 C 0 0 0 0 0 0 -4.0894 2.9457 0.2858 N 0 0 0 0 0 0 -3.0092 3.4652 0.8663 C 0 0 0 0 0 0 -3.2826 4.4919 1.7144 O 0 0 0 0 0 0 -4.6668 4.7017 1.6370 N 0 0 0 0 0 0 -1.6312 2.9848 0.7802 C 0 0 0 0 0 0 -1.3924 1.6153 1.0278 C 0 0 0 0 0 0 -0.0829 1.0994 1.0068 C 0 0 0 0 0 0 1.0012 1.9519 0.7315 C 0 0 0 0 0 0 0.7742 3.3167 0.4704 C 0 0 0 0 0 0 -0.5382 3.8470 0.4919 C 0 0 0 0 0 0 -0.7558 5.2920 0.1447 C 0 0 0 0 0 0 -1.6354 5.6147 -0.6502 O 0 0 0 0 0 0 0.0533 6.1424 0.7980 N 0 0 0 0 0 0 0.1256 7.5593 0.7176 C 0 0 0 0 0 0 -0.4002 8.3129 -0.3595 C 0 0 0 0 0 0 -0.2761 9.7161 -0.3748 C 0 0 0 0 0 0 0.3724 10.3902 0.6844 C 0 0 0 0 0 0 0.9209 9.6357 1.7420 C 0 0 0 0 0 0 0.7972 8.2328 1.7597 C 0 0 0 0 0 0 0.5222 11.8830 0.6780 C 0 0 0 0 0 0 1.4857 12.4438 1.1855 O 0 0 0 0 0 0 -0.4864 12.5687 0.1565 N 0 0 0 0 0 0 -12.0267 2.3148 -1.8055 H 0 0 0 0 0 0 -10.4761 2.4208 -2.6299 H 0 0 0 0 0 0 -10.7201 1.2432 -1.3160 H 0 0 0 0 0 0 -8.4463 1.7231 -1.6650 H 0 0 0 0 0 0 -6.1162 1.9936 -1.0029 H 0 0 0 0 0 0 -7.1805 5.1953 1.6400 H 0 0 0 0 0 0 -9.0798 5.6797 2.9068 H 0 0 0 0 0 0 -8.8409 6.8396 1.5763 H 0 0 0 0 0 0 -10.4303 6.6301 2.3006 H 0 0 0 0 0 0 -2.2258 0.9603 1.2410 H 0 0 0 0 0 0 0.0879 0.0496 1.1986 H 0 0 0 0 0 0 2.0062 1.5546 0.7052 H 0 0 0 0 0 0 1.6157 3.9500 0.2258 H 0 0 0 0 0 0 0.6498 5.7087 1.4832 H 0 0 0 0 0 0 -0.8942 7.8371 -1.1935 H 0 0 0 0 0 0 -0.6712 10.2651 -1.2166 H 0 0 0 0 0 0 1.4381 10.1403 2.5465 H 0 0 0 0 0 0 1.2214 7.6838 2.5877 H 0 0 0 0 0 0 -1.2954 12.0807 -0.1886 H 0 0 0 0 0 0 -0.4293 13.5735 0.1677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02208076 > -9.56528 > 6.73994e-05 > 1 > ZINC02208076-611 $$$$ ZINC02208401 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2304 -0.8326 -0.4909 C 0 0 0 0 0 0 -1.4833 0.0225 -1.7234 C 0 0 0 0 0 0 -1.9396 -0.6070 -2.8991 C 0 0 0 0 0 0 -2.1294 0.1384 -4.0752 C 0 0 0 0 0 0 -1.8561 1.5171 -4.0883 C 0 0 0 0 0 0 -1.4098 2.1662 -2.9202 C 0 0 0 0 0 0 -1.2405 1.4219 -1.7275 C 0 0 0 0 0 0 -0.8395 2.1024 -0.5532 N 0 0 0 0 0 0 -1.6520 2.3201 0.4886 C 0 0 0 0 0 0 -2.7910 1.8355 0.5378 O 0 0 0 0 0 0 -1.1685 3.2919 1.5717 C 0 0 0 0 0 0 -1.6112 5.0290 1.2140 S 0 0 0 0 0 0 -3.3344 4.9374 0.8773 C 0 0 0 0 0 0 -3.7509 4.4725 -0.3018 N 0 0 0 0 0 0 -5.0107 4.0810 -0.0757 N 0 0 0 0 0 0 -5.6748 3.2673 -0.8817 C 0 0 0 0 0 0 -6.8092 2.9363 -0.2556 N 0 0 0 0 0 0 -6.8129 3.6106 0.9929 N 0 0 0 0 0 0 -5.6621 4.2324 1.0990 C 0 0 0 0 0 0 -4.5714 5.1096 2.1642 S 0 0 0 0 0 0 -5.1296 2.6217 -2.1166 C 0 0 2 0 0 0 -4.3125 3.2184 -2.5245 H 0 0 0 0 0 0 -6.2023 2.4025 -3.1998 C 0 0 0 0 0 0 -5.6702 1.6574 -4.4086 C 0 0 0 0 0 0 -4.9736 2.3563 -5.4178 C 0 0 0 0 0 0 -4.4964 1.6699 -6.5509 C 0 0 0 0 0 0 -4.7130 0.2849 -6.6798 C 0 0 0 0 0 0 -5.4110 -0.4145 -5.6771 C 0 0 0 0 0 0 -5.8919 0.2692 -4.5440 C 0 0 0 0 0 0 -3.9102 1.5659 -0.8428 H 0 0 0 0 0 0 -5.3468 0.8375 -1.1577 H 0 0 0 0 0 0 -1.1078 3.6557 -2.9700 C 0 0 0 0 0 0 -2.0546 -0.7519 0.2176 H 0 0 0 0 0 0 -1.1185 -1.8844 -0.7572 H 0 0 0 0 0 0 -0.3115 -0.5300 0.0123 H 0 0 0 0 0 0 -2.1137 -1.6747 -2.9171 H 0 0 0 0 0 0 -2.4529 -0.3548 -4.9822 H 0 0 0 0 0 0 -1.9750 2.0671 -5.0121 H 0 0 0 0 0 0 0.0286 2.6196 -0.5904 H 0 0 0 0 0 0 -1.6184 3.0066 2.5235 H 0 0 0 0 0 0 -0.0884 3.2124 1.6997 H 0 0 0 0 0 0 -7.0585 1.8585 -2.7960 H 0 0 0 0 0 0 -6.5977 3.3664 -3.5261 H 0 0 0 0 0 0 -4.8144 3.4234 -5.3466 H 0 0 0 0 0 0 -3.9746 2.2063 -7.3316 H 0 0 0 0 0 0 -4.3568 -0.2384 -7.5567 H 0 0 0 0 0 0 -5.5931 -1.4745 -5.7913 H 0 0 0 0 0 0 -6.4540 -0.2823 -3.8032 H 0 0 0 0 0 0 -0.0436 3.8300 -2.8069 H 0 0 0 0 0 0 -1.3659 4.0841 -3.9393 H 0 0 0 0 0 0 -1.6644 4.1989 -2.2068 H 0 0 0 0 0 0 -4.5915 1.3598 -1.5749 N 0 3 0 0 0 0 -4.1392 0.8315 -2.3081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 52 1 0 0 0 31 52 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02208401 > 21_S_52_16_23_22 > -27.2301 > 0.000101712 > 1 > 21_S_52_16_23_22 > 21_S_52_16_23_22 > ZINC02208401-612 $$$$ ZINC02208716 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8310 1.3872 -4.9369 C 0 0 0 0 0 0 -1.6180 1.4395 -3.8515 C 0 0 0 0 0 0 -1.1952 2.0318 -2.5218 C 0 0 0 0 0 0 -2.0339 3.1468 -2.1061 N 0 0 0 0 0 0 -3.0602 3.1790 -1.2271 C 0 0 0 0 0 0 -3.5865 4.3948 -1.0633 N 0 0 0 0 0 0 -2.8775 5.2190 -1.9060 N 0 0 0 0 0 0 -1.9898 4.4306 -2.5141 C 0 0 0 0 0 0 -0.8673 4.9772 -3.7642 S 0 0 0 0 0 0 -1.9437 6.1912 -4.6064 C 0 0 0 0 0 0 -3.2557 5.6287 -5.1658 C 0 0 0 0 0 0 -4.1705 6.4038 -5.4344 O 0 0 0 0 0 0 -3.3048 4.3039 -5.3924 N 0 0 0 0 0 0 -4.4367 3.4973 -5.6788 C 0 0 0 0 0 0 -5.7562 3.8726 -5.3323 C 0 0 0 0 0 0 -6.8310 2.9931 -5.5656 C 0 0 0 0 0 0 -6.6033 1.7246 -6.1440 C 0 0 0 0 0 0 -5.2870 1.3498 -6.4842 C 0 0 0 0 0 0 -4.2130 2.2315 -6.2576 C 0 0 0 0 0 0 -7.7269 0.7530 -6.3379 C 0 0 0 0 0 0 -7.5699 -0.4540 -6.1932 O 0 0 0 0 0 0 -8.8845 1.2699 -6.7262 N 0 0 0 0 0 0 -3.5677 1.9660 -0.5043 C 0 0 0 0 0 0 -4.1380 0.9287 -1.4225 C 0 0 0 0 0 0 -3.8003 -0.3991 -1.5083 C 0 0 0 0 0 0 -4.5282 -1.0986 -2.5153 C 0 0 0 0 0 0 -5.4177 -0.2967 -3.1795 C 0 0 0 0 0 0 -5.3888 1.3343 -2.5716 S 0 0 0 0 0 0 0.1745 1.7837 -4.9228 H 0 0 0 0 0 0 -1.1792 0.9423 -5.8577 H 0 0 0 0 0 0 -2.6202 1.0335 -3.9018 H 0 0 0 0 0 0 -0.1610 2.3755 -2.5711 H 0 0 0 0 0 0 -1.2218 1.2523 -1.7612 H 0 0 0 0 0 0 -2.1811 6.9954 -3.9088 H 0 0 0 0 0 0 -1.3874 6.6448 -5.4260 H 0 0 0 0 0 0 -2.4286 3.8174 -5.2751 H 0 0 0 0 0 0 -5.9592 4.8204 -4.8543 H 0 0 0 0 0 0 -7.8233 3.2897 -5.2599 H 0 0 0 0 0 0 -5.1007 0.3744 -6.9112 H 0 0 0 0 0 0 -3.2149 1.9196 -6.5233 H 0 0 0 0 0 0 -8.9562 2.2611 -6.8851 H 0 0 0 0 0 0 -9.6556 0.6438 -6.8886 H 0 0 0 0 0 0 -2.7560 1.5478 0.0905 H 0 0 0 0 0 0 -4.3347 2.2791 0.2049 H 0 0 0 0 0 0 -3.0579 -0.8899 -0.8956 H 0 0 0 0 0 0 -4.3771 -2.1500 -2.7151 H 0 0 0 0 0 0 -6.0933 -0.5599 -3.9849 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 M END > ZINC02208716 > -39.5154 > 0.000207079 > 1 > ZINC02208716-613 $$$$ ZINC02212538 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.7108 0.5446 -0.1137 C 0 0 0 0 0 0 -0.5802 0.9469 0.2660 C 0 0 0 0 0 0 -0.9070 2.3149 0.3329 C 0 0 0 0 0 0 0.0562 3.3104 0.0214 C 0 0 0 0 0 0 1.3578 2.8851 -0.3632 C 0 0 0 0 0 0 1.6777 1.5136 -0.4289 C 0 0 0 0 0 0 2.3507 3.8266 -0.6909 C 0 0 0 0 0 0 2.0745 5.2008 -0.6288 C 0 0 0 0 0 0 0.7942 5.6461 -0.2349 C 0 0 0 0 0 0 -0.2239 4.7068 0.0742 C 0 0 0 0 0 0 -1.5921 5.2753 0.4493 C 0 0 0 0 0 0 -2.5417 7.1408 1.8036 C 0 0 0 0 0 0 -2.1977 8.1649 2.9070 C 0 0 0 0 0 0 -3.2522 9.1544 3.0881 N 0 0 0 0 0 0 -4.4697 8.8952 3.5917 C 0 0 0 0 0 0 -4.7999 7.7458 3.8869 O 0 0 0 0 0 0 -5.3524 10.0950 3.7389 C 0 0 0 0 0 0 -6.6753 10.1672 4.2832 C 0 0 0 0 0 0 -7.1325 11.3891 4.2366 N 0 0 0 0 0 0 -6.0976 12.1318 3.6540 O 0 0 0 0 0 0 -5.0053 11.3036 3.3531 N 0 0 0 0 0 0 -7.4581 9.1329 4.8124 N 0 0 0 0 0 0 0.4628 6.9774 -0.1058 O 0 0 0 0 0 0 1.4866 7.9640 -0.0992 C 0 0 0 0 0 0 0.9095 9.2490 0.4591 C 0 0 0 0 0 0 -0.1892 9.8578 -0.1843 C 0 0 0 0 0 0 -0.7774 11.0152 0.3628 C 0 0 0 0 0 0 -0.2674 11.5693 1.5517 C 0 0 0 0 0 0 0.8393 10.9753 2.1868 C 0 0 0 0 0 0 1.4295 9.8172 1.6420 C 0 0 0 0 0 0 -0.8534 12.6594 2.0933 F 0 0 0 0 0 0 0.9593 -0.5065 -0.1675 H 0 0 0 0 0 0 -1.3234 0.1981 0.5030 H 0 0 0 0 0 0 -1.9175 2.5402 0.6265 H 0 0 0 0 0 0 2.6674 1.1939 -0.7242 H 0 0 0 0 0 0 3.3352 3.4962 -0.9926 H 0 0 0 0 0 0 2.8641 5.8898 -0.8918 H 0 0 0 0 0 0 -1.9419 5.8498 -0.4108 H 0 0 0 0 0 0 -2.3613 4.5332 0.6438 H 0 0 0 0 0 0 -2.7104 7.6716 0.8645 H 0 0 0 0 0 0 -3.4611 6.5997 2.0331 H 0 0 0 0 0 0 -2.0231 7.6623 3.8611 H 0 0 0 0 0 0 -1.2786 8.6989 2.6615 H 0 0 0 0 0 0 -3.0617 10.1334 2.9006 H 0 0 0 0 0 0 -7.1023 8.1926 4.9133 H 0 0 0 0 0 0 -8.3619 9.3361 5.2154 H 0 0 0 0 0 0 2.3328 7.6521 0.5157 H 0 0 0 0 0 0 1.8525 8.1369 -1.1127 H 0 0 0 0 0 0 -0.5826 9.4398 -1.1005 H 0 0 0 0 0 0 -1.6169 11.4880 -0.1274 H 0 0 0 0 0 0 1.2326 11.4152 3.0926 H 0 0 0 0 0 0 2.2792 9.3718 2.1407 H 0 0 0 0 0 0 -1.4536 6.1589 1.6252 N 0 3 0 0 0 0 -0.5992 6.6734 1.4407 H 0 0 0 0 0 0 -1.3269 5.5990 2.4562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02212538 > 34.2229 > 9.66592e-05 > 1 > ZINC02212538-614 $$$$ ZINC02215594 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.4977 4.0609 -0.2315 C 0 0 0 0 0 0 1.1193 3.4154 -0.1383 C 0 0 0 0 0 0 0.0132 4.1594 0.0267 C 0 0 0 0 0 0 -1.2790 3.5246 0.0947 C 0 0 0 0 0 0 -1.3894 2.1782 0.0076 C 0 0 0 0 0 0 -0.1910 1.3512 -0.2344 C 0 0 0 0 0 0 -0.2674 0.1322 -0.4148 O 0 0 0 0 0 0 1.0174 2.0008 -0.2526 N 0 0 0 0 0 0 2.2401 1.1853 -0.4085 C 0 0 0 0 0 0 2.5490 0.8963 -1.8891 C 0 0 0 0 0 0 3.7955 0.0487 -2.0472 C 0 0 0 0 0 0 5.0492 0.6631 -2.2605 C 0 0 0 0 0 0 6.2089 -0.1251 -2.3992 C 0 0 0 0 0 0 6.1081 -1.5253 -2.3220 C 0 0 0 0 0 0 4.8658 -2.1432 -2.1083 C 0 0 0 0 0 0 3.7045 -1.3583 -1.9696 C 0 0 0 0 0 0 4.8222 -3.5072 -2.0390 O 0 0 0 0 0 0 7.1945 -2.3301 -2.4477 O 0 0 0 0 0 0 -2.7499 1.4834 0.1100 C 0 0 2 0 0 0 -2.8222 0.7697 -0.7127 H 0 0 0 0 0 0 -3.8659 2.5047 -0.0726 C 0 0 0 0 0 0 -3.6362 3.8335 0.0102 C 0 0 0 0 0 0 -2.3792 4.3385 0.2284 O 0 0 0 0 0 0 -4.5789 4.8330 -0.1328 N 0 0 0 0 0 0 -5.1573 2.0003 -0.4191 C 0 0 0 0 0 0 -6.2138 1.6164 -0.6979 N 0 0 0 0 0 0 -2.8785 0.7332 1.4620 C 0 0 0 0 0 0 -4.0229 -0.2926 1.5333 C 0 0 0 0 0 0 -3.9692 -1.1011 2.8148 C 0 0 0 0 0 0 -3.1466 -2.2442 2.8945 C 0 0 0 0 0 0 -3.0899 -2.9930 4.0861 C 0 0 0 0 0 0 -3.8546 -2.6010 5.2018 C 0 0 0 0 0 0 -4.6755 -1.4591 5.1258 C 0 0 0 0 0 0 -4.7324 -0.7095 3.9346 C 0 0 0 0 0 0 3.0822 3.6729 -1.0650 H 0 0 0 0 0 0 2.4099 5.1370 -0.3866 H 0 0 0 0 0 0 3.0553 3.9098 0.6935 H 0 0 0 0 0 0 0.0797 5.2354 0.1082 H 0 0 0 0 0 0 3.1005 1.6440 0.0754 H 0 0 0 0 0 0 2.1314 0.2397 0.1266 H 0 0 0 0 0 0 1.7118 0.3758 -2.3568 H 0 0 0 0 0 0 2.6726 1.8259 -2.4453 H 0 0 0 0 0 0 5.1294 1.7391 -2.3176 H 0 0 0 0 0 0 7.1706 0.3385 -2.5630 H 0 0 0 0 0 0 2.7440 -1.8234 -1.8012 H 0 0 0 0 0 0 3.9487 -3.8383 -1.8952 H 0 0 0 0 0 0 6.8577 -3.2146 -2.3587 H 0 0 0 0 0 0 -4.3224 5.8070 -0.0460 H 0 0 0 0 0 0 -5.5616 4.6532 -0.2954 H 0 0 0 0 0 0 -1.9540 0.1886 1.6579 H 0 0 0 0 0 0 -2.9722 1.4488 2.2805 H 0 0 0 0 0 0 -4.9947 0.1965 1.4758 H 0 0 0 0 0 0 -3.9707 -0.9768 0.6851 H 0 0 0 0 0 0 -2.5550 -2.5482 2.0426 H 0 0 0 0 0 0 -2.4592 -3.8682 4.1437 H 0 0 0 0 0 0 -3.8115 -3.1759 6.1155 H 0 0 0 0 0 0 -5.2622 -1.1579 5.9814 H 0 0 0 0 0 0 -5.3639 0.1659 3.8849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 3 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02215594 > 19_S_5_21_27_20 > 38.4558 > 7.95099e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02215594-615 $$$$ ZINC02215596 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.7256 -1.6368 6.8443 C 0 0 0 0 0 0 -5.4254 -1.1589 5.4275 C 0 0 0 0 0 0 -6.1234 -0.1556 4.8705 C 0 0 0 0 0 0 -5.8305 0.2653 3.5235 C 0 0 0 0 0 0 -4.8444 -0.3332 2.8150 C 0 0 0 0 0 0 -4.1086 -1.4764 3.3898 C 0 0 0 0 0 0 -3.2708 -2.1044 2.7364 O 0 0 0 0 0 0 -4.4002 -1.8122 4.6877 N 0 0 0 0 0 0 -3.6199 -2.8992 5.3155 C 0 0 0 0 0 0 -4.2115 -4.2845 4.9966 C 0 0 0 0 0 0 -3.4313 -5.3968 5.6681 C 0 0 0 0 0 0 -2.3084 -5.9611 5.0248 C 0 0 0 0 0 0 -1.5805 -6.9947 5.6476 C 0 0 0 0 0 0 -1.9754 -7.4616 6.9144 C 0 0 0 0 0 0 -3.0769 -6.8828 7.5690 C 0 0 0 0 0 0 -3.8139 -5.8593 6.9456 C 0 0 0 0 0 0 -3.3943 -7.3068 8.8243 O 0 0 0 0 0 0 -1.3206 -8.4959 7.5136 O 0 0 0 0 0 0 -4.4972 0.1212 1.3947 C 0 0 1 0 0 0 -4.4347 -0.7693 0.7665 H 0 0 0 0 0 0 -5.6193 0.9916 0.8424 C 0 0 0 0 0 0 -6.5714 1.5194 1.6427 C 0 0 0 0 0 0 -6.6011 1.2726 2.9922 O 0 0 0 0 0 0 -7.6200 2.3231 1.2395 N 0 0 0 0 0 0 -5.6719 1.1613 -0.5756 C 0 0 0 0 0 0 -5.7358 1.3176 -1.7214 N 0 0 0 0 0 0 -3.1364 0.8662 1.3775 C 0 0 0 0 0 0 -2.5020 1.0339 -0.0141 C 0 0 0 0 0 0 -1.1042 1.6142 0.0754 C 0 0 0 0 0 0 -0.0025 0.7672 0.3176 C 0 0 0 0 0 0 1.2963 1.3045 0.4078 C 0 0 0 0 0 0 1.4978 2.6902 0.2568 C 0 0 0 0 0 0 0.3996 3.5386 0.0165 C 0 0 0 0 0 0 -0.8997 3.0020 -0.0733 C 0 0 0 0 0 0 -6.6800 -1.2389 7.1914 H 0 0 0 0 0 0 -5.7986 -2.7219 6.9100 H 0 0 0 0 0 0 -4.9574 -1.2907 7.5367 H 0 0 0 0 0 0 -6.9083 0.3425 5.4222 H 0 0 0 0 0 0 -2.5828 -2.8660 4.9753 H 0 0 0 0 0 0 -3.5305 -2.7641 6.3918 H 0 0 0 0 0 0 -5.2545 -4.3399 5.3095 H 0 0 0 0 0 0 -4.2113 -4.4570 3.9191 H 0 0 0 0 0 0 -2.0037 -5.6066 4.0501 H 0 0 0 0 0 0 -0.7302 -7.4359 5.1487 H 0 0 0 0 0 0 -4.6598 -5.4230 7.4563 H 0 0 0 0 0 0 -2.6076 -7.5554 9.2876 H 0 0 0 0 0 0 -1.9372 -9.0614 7.9550 H 0 0 0 0 0 0 -7.7619 2.6145 0.2806 H 0 0 0 0 0 0 -8.2866 2.6837 1.9084 H 0 0 0 0 0 0 -2.4191 0.3150 1.9867 H 0 0 0 0 0 0 -3.2362 1.8408 1.8583 H 0 0 0 0 0 0 -3.1050 1.6844 -0.6465 H 0 0 0 0 0 0 -2.4489 0.0705 -0.5235 H 0 0 0 0 0 0 -0.1512 -0.2966 0.4377 H 0 0 0 0 0 0 2.1378 0.6529 0.5931 H 0 0 0 0 0 0 2.4942 3.1020 0.3253 H 0 0 0 0 0 0 0.5536 4.6015 -0.0993 H 0 0 0 0 0 0 -1.7370 3.6598 -0.2568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 3 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02215596 > 19_R_5_21_27_20 > 41.4793 > 9.89205e-05 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02215596-616 $$$$ ZINC02215676 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.8896 2.8159 -4.7385 C 0 0 0 0 0 0 -2.2496 2.4465 -3.4045 C 0 0 0 0 0 0 -2.6602 3.0110 -2.2577 C 0 0 0 0 0 0 -2.0168 2.6686 -1.0145 C 0 0 0 0 0 0 -0.9602 1.8215 -0.9949 C 0 0 0 0 0 0 -0.5131 1.1723 -2.2434 C 0 0 0 0 0 0 0.4227 0.3702 -2.2609 O 0 0 0 0 0 0 -1.1873 1.5007 -3.3926 N 0 0 0 0 0 0 -0.7837 0.8351 -4.6494 C 0 0 0 0 0 0 0.4014 1.5537 -5.3200 C 0 0 0 0 0 0 0.7963 0.8899 -6.6239 C 0 0 0 0 0 0 1.7187 -0.1790 -6.6223 C 0 0 0 0 0 0 2.0868 -0.7987 -7.8333 C 0 0 0 0 0 0 1.5303 -0.3499 -9.0448 C 0 0 0 0 0 0 0.5911 0.6963 -9.0462 C 0 0 0 0 0 0 0.2301 1.3260 -7.8410 C 0 0 0 0 0 0 0.0164 1.0637 -10.2256 O 0 0 0 0 0 0 1.9105 -0.8971 -10.2338 O 0 0 0 0 0 0 -0.2473 1.4683 0.3161 C 0 0 2 0 0 0 -0.1957 0.3787 0.3623 H 0 0 0 0 0 0 -1.0711 1.9410 1.5045 C 0 0 0 0 0 0 -2.1217 2.7774 1.3618 C 0 0 0 0 0 0 -2.5284 3.2279 0.1321 O 0 0 0 0 0 0 -2.9112 3.2709 2.3819 N 0 0 0 0 0 0 -0.7015 1.4323 2.7884 C 0 0 0 0 0 0 -0.4483 1.0592 3.8555 N 0 0 0 0 0 0 1.1834 2.0664 0.3760 C 0 0 0 0 0 0 2.2081 1.1089 0.9598 C 0 0 0 0 0 0 2.6165 1.2418 2.3040 C 0 0 0 0 0 0 3.5617 0.3521 2.8498 C 0 0 0 0 0 0 4.1090 -0.6715 2.0531 C 0 0 0 0 0 0 3.7100 -0.8041 0.7095 C 0 0 0 0 0 0 2.7629 0.0841 0.1642 C 0 0 0 0 0 0 -3.4720 3.7333 -4.6453 H 0 0 0 0 0 0 -2.1510 2.9950 -5.5193 H 0 0 0 0 0 0 -3.5699 2.0298 -5.0682 H 0 0 0 0 0 0 -3.4626 3.7355 -2.2569 H 0 0 0 0 0 0 -0.5100 -0.2044 -4.4573 H 0 0 0 0 0 0 -1.6150 0.7447 -5.3462 H 0 0 0 0 0 0 0.1602 2.5999 -5.5100 H 0 0 0 0 0 0 1.2660 1.5603 -4.6543 H 0 0 0 0 0 0 2.1505 -0.5248 -5.6935 H 0 0 0 0 0 0 2.8034 -1.6069 -7.8331 H 0 0 0 0 0 0 -0.4908 2.1304 -7.8537 H 0 0 0 0 0 0 -0.0682 0.3091 -10.7901 H 0 0 0 0 0 0 1.9806 -0.2250 -10.8958 H 0 0 0 0 0 0 -3.6922 3.8829 2.1886 H 0 0 0 0 0 0 -2.7772 3.0272 3.3554 H 0 0 0 0 0 0 1.5380 2.3222 -0.6233 H 0 0 0 0 0 0 1.1945 3.0098 0.9245 H 0 0 0 0 0 0 2.2030 2.0198 2.9296 H 0 0 0 0 0 0 3.8633 0.4537 3.8822 H 0 0 0 0 0 0 4.8329 -1.3549 2.4727 H 0 0 0 0 0 0 4.1282 -1.5886 0.0958 H 0 0 0 0 0 0 2.4657 -0.0295 -0.8679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02215676 > 19_S_5_21_27_20 > 31.6039 > 5.5816e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02215676-617 $$$$ ZINC02215677 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3271 -3.0317 -0.7985 C 0 0 0 0 0 0 -1.2146 -2.0316 -0.5017 C 0 0 0 0 0 0 -1.3739 -0.7217 -0.7498 C 0 0 0 0 0 0 -0.3000 0.2000 -0.4776 C 0 0 0 0 0 0 0.8717 -0.2392 0.0407 C 0 0 0 0 0 0 1.0820 -1.6830 0.2663 C 0 0 0 0 0 0 2.1633 -2.1307 0.6535 O 0 0 0 0 0 0 0.0160 -2.5126 0.0253 N 0 0 0 0 0 0 0.1759 -3.9525 0.3190 C 0 0 0 0 0 0 0.8215 -4.7069 -0.8578 C 0 0 0 0 0 0 0.9568 -6.1884 -0.5686 C 0 0 0 0 0 0 2.1044 -6.6780 0.0922 C 0 0 0 0 0 0 2.2320 -8.0550 0.3634 C 0 0 0 0 0 0 1.2107 -8.9410 -0.0248 C 0 0 0 0 0 0 0.0548 -8.4523 -0.6588 C 0 0 0 0 0 0 -0.0713 -7.0801 -0.9427 C 0 0 0 0 0 0 -0.9486 -9.3231 -0.9609 O 0 0 0 0 0 0 1.3347 -10.2830 0.1783 O 0 0 0 0 0 0 2.0177 0.7306 0.3534 C 0 0 1 0 0 0 2.9109 0.3272 -0.1276 H 0 0 0 0 0 0 1.7371 2.0912 -0.2667 C 0 0 0 0 0 0 0.5275 2.4134 -0.7732 C 0 0 0 0 0 0 -0.5147 1.5222 -0.7859 O 0 0 0 0 0 0 0.1796 3.6255 -1.3365 N 0 0 0 0 0 0 2.8287 3.0129 -0.3199 C 0 0 0 0 0 0 3.6715 3.8048 -0.3873 N 0 0 0 0 0 0 2.2593 0.8690 1.8801 C 0 0 0 0 0 0 3.7317 0.8890 2.2534 C 0 0 0 0 0 0 4.4631 -0.3146 2.3393 C 0 0 0 0 0 0 5.8289 -0.2926 2.6819 C 0 0 0 0 0 0 6.4707 0.9331 2.9424 C 0 0 0 0 0 0 5.7442 2.1364 2.8626 C 0 0 0 0 0 0 4.3779 2.1143 2.5223 C 0 0 0 0 0 0 -2.8092 -3.3547 0.1249 H 0 0 0 0 0 0 -3.0956 -2.5787 -1.4260 H 0 0 0 0 0 0 -1.9652 -3.9086 -1.3345 H 0 0 0 0 0 0 -2.3028 -0.3473 -1.1568 H 0 0 0 0 0 0 0.7885 -4.0914 1.2122 H 0 0 0 0 0 0 -0.7689 -4.4176 0.5942 H 0 0 0 0 0 0 0.2379 -4.5723 -1.7690 H 0 0 0 0 0 0 1.8109 -4.2994 -1.0716 H 0 0 0 0 0 0 2.8926 -6.0005 0.3895 H 0 0 0 0 0 0 3.1167 -8.4310 0.8561 H 0 0 0 0 0 0 -0.9625 -6.7155 -1.4322 H 0 0 0 0 0 0 -0.9800 -10.0131 -0.3141 H 0 0 0 0 0 0 0.9888 -10.7594 -0.5622 H 0 0 0 0 0 0 -0.7482 3.7831 -1.7054 H 0 0 0 0 0 0 0.8263 4.3983 -1.4346 H 0 0 0 0 0 0 1.7579 1.7515 2.2812 H 0 0 0 0 0 0 1.8179 0.0301 2.4197 H 0 0 0 0 0 0 3.9836 -1.2620 2.1420 H 0 0 0 0 0 0 6.3837 -1.2175 2.7427 H 0 0 0 0 0 0 7.5192 0.9506 3.2020 H 0 0 0 0 0 0 6.2350 3.0786 3.0585 H 0 0 0 0 0 0 3.8352 3.0467 2.4619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02215677 > 19_R_5_21_27_20 > 31.6111 > 5.71867e-05 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02215677-618 $$$$ ZINC02216697 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.7038 0.4073 2.7002 C 0 0 0 0 0 0 -3.7502 1.5756 2.9619 C 0 0 0 0 0 0 -2.4405 1.1879 2.5889 O 0 0 0 0 0 0 -1.3986 2.0031 2.8479 C 0 0 0 0 0 0 -1.5418 3.1198 3.3574 O 0 0 0 0 0 0 -0.0701 1.3943 2.4776 C 0 0 0 0 0 0 1.0586 2.1501 2.2963 C 0 0 0 0 0 0 2.2888 1.5195 1.9166 N 0 0 0 0 0 0 3.4971 2.1594 1.8011 C 0 0 0 0 0 0 3.6996 3.3421 2.1039 O 0 0 0 0 0 0 4.5511 1.2954 1.2787 C 0 0 0 0 0 0 5.8101 1.7310 1.0507 C 0 0 0 0 0 0 6.9742 0.9692 0.5638 C 0 0 0 0 0 0 7.1703 -0.4027 0.8441 C 0 0 0 0 0 0 8.2905 -1.0866 0.3324 C 0 0 0 0 0 0 9.2265 -0.4072 -0.4690 C 0 0 0 0 0 0 9.0408 0.9580 -0.7550 C 0 0 0 0 0 0 7.9204 1.6394 -0.2411 C 0 0 0 0 0 0 3.8682 -0.2816 0.9638 S 0 0 0 0 0 0 2.3026 0.1532 1.6131 C 0 0 0 0 0 0 1.2360 -0.6594 1.7784 C 0 0 0 0 0 0 -0.0762 -0.1384 2.3379 C 0 0 1 0 0 0 -0.8253 -0.3888 1.5838 H 0 0 0 0 0 0 -0.4355 -0.8544 3.6411 C 0 0 0 0 0 0 0.2362 -0.5360 4.8423 C 0 0 0 0 0 0 -0.0954 -1.2015 6.0381 C 0 0 0 0 0 0 -1.0968 -2.1913 6.0394 C 0 0 0 0 0 0 -1.7666 -2.5155 4.8440 C 0 0 0 0 0 0 -1.4364 -1.8495 3.6481 C 0 0 0 0 0 0 1.2769 -2.0545 1.3567 C 0 0 0 0 0 0 0.5966 -2.5483 0.4668 O 0 0 0 0 0 0 2.1177 -2.8006 2.0650 N 0 0 0 0 0 0 1.0213 3.5385 2.4196 N 0 0 0 0 0 0 -5.7245 0.6695 2.9779 H 0 0 0 0 0 0 -4.7027 0.1294 1.6461 H 0 0 0 0 0 0 -4.4127 -0.4693 3.2798 H 0 0 0 0 0 0 -3.7729 1.8466 4.0186 H 0 0 0 0 0 0 -4.0533 2.4529 2.3888 H 0 0 0 0 0 0 6.0293 2.7620 1.2957 H 0 0 0 0 0 0 6.4793 -0.9426 1.4720 H 0 0 0 0 0 0 8.4328 -2.1336 0.5577 H 0 0 0 0 0 0 10.0856 -0.9314 -0.8625 H 0 0 0 0 0 0 9.7563 1.4833 -1.3709 H 0 0 0 0 0 0 7.7871 2.6860 -0.4749 H 0 0 0 0 0 0 1.0029 0.2255 4.8520 H 0 0 0 0 0 0 0.4161 -0.9500 6.9559 H 0 0 0 0 0 0 -1.3526 -2.7009 6.9571 H 0 0 0 0 0 0 -2.5345 -3.2753 4.8429 H 0 0 0 0 0 0 -1.9534 -2.1059 2.7340 H 0 0 0 0 0 0 2.6207 -2.3989 2.8381 H 0 0 0 0 0 0 2.1701 -3.7823 1.8477 H 0 0 0 0 0 0 0.2152 3.9894 2.8461 H 0 0 0 0 0 0 1.8894 4.0707 2.4371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02216697 > 22_S_21_6_24_23 > 53.2885 > 8.84869e-05 > 1 > 22_S_21_6_24_23 > 22_S_21_6_24_23 > ZINC02216697-619 $$$$ ZINC02216701 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.4678 -2.2198 3.4296 C 0 0 0 0 0 0 0.6934 -1.3522 3.9213 C 0 0 0 0 0 0 1.5147 -1.0204 2.8167 O 0 0 0 0 0 0 2.5328 -0.1510 2.9732 C 0 0 0 0 0 0 2.8236 0.3385 4.0700 O 0 0 0 0 0 0 3.2383 0.1666 1.6795 C 0 0 0 0 0 0 4.4994 0.7013 1.6436 C 0 0 0 0 0 0 5.1330 0.9564 0.3832 N 0 0 0 0 0 0 6.3480 1.5741 0.2255 C 0 0 0 0 0 0 7.0010 2.0881 1.1424 O 0 0 0 0 0 0 6.8118 1.5720 -1.1583 C 0 0 0 0 0 0 7.9720 2.1473 -1.5445 C 0 0 0 0 0 0 8.5742 2.1841 -2.8890 C 0 0 0 0 0 0 8.4269 1.1363 -3.8267 C 0 0 0 0 0 0 9.0046 1.2335 -5.1076 C 0 0 0 0 0 0 9.7341 2.3819 -5.4672 C 0 0 0 0 0 0 9.8869 3.4308 -4.5418 C 0 0 0 0 0 0 9.3091 3.3303 -3.2612 C 0 0 0 0 0 0 5.6051 0.7839 -2.1456 S 0 0 0 0 0 0 4.5098 0.5475 -0.8017 C 0 0 0 0 0 0 3.2645 0.0257 -0.8492 C 0 0 0 0 0 0 2.4272 -0.1381 0.4074 C 0 0 2 0 0 0 2.1678 -1.1984 0.4391 H 0 0 0 0 0 0 1.1366 0.6780 0.3134 C 0 0 0 0 0 0 -0.0904 0.0323 0.0498 C 0 0 0 0 0 0 -1.2800 0.7798 -0.0431 C 0 0 0 0 0 0 -1.2493 2.1774 0.1256 C 0 0 0 0 0 0 -0.0277 2.8275 0.3857 C 0 0 0 0 0 0 1.1625 2.0807 0.4775 C 0 0 0 0 0 0 2.6997 -0.4705 -2.0987 C 0 0 0 0 0 0 2.3996 -1.6347 -2.3295 O 0 0 0 0 0 0 2.4871 0.4795 -3.0030 N 0 0 0 0 0 0 5.2081 0.9508 2.8183 N 0 0 0 0 0 0 -1.1242 -2.4942 4.2551 H 0 0 0 0 0 0 -1.0647 -1.6868 2.6888 H 0 0 0 0 0 0 -0.1030 -3.1385 2.9700 H 0 0 0 0 0 0 1.2795 -1.8859 4.6706 H 0 0 0 0 0 0 0.3091 -0.4435 4.3874 H 0 0 0 0 0 0 8.5800 2.6045 -0.7750 H 0 0 0 0 0 0 7.8912 0.2357 -3.5689 H 0 0 0 0 0 0 8.8911 0.4231 -5.8130 H 0 0 0 0 0 0 10.1781 2.4565 -6.4495 H 0 0 0 0 0 0 10.4467 4.3140 -4.8136 H 0 0 0 0 0 0 9.4299 4.1458 -2.5625 H 0 0 0 0 0 0 -0.1219 -1.0400 -0.0837 H 0 0 0 0 0 0 -2.2162 0.2794 -0.2440 H 0 0 0 0 0 0 -2.1629 2.7500 0.0566 H 0 0 0 0 0 0 -0.0043 3.8995 0.5185 H 0 0 0 0 0 0 2.0946 2.5879 0.6818 H 0 0 0 0 0 0 2.6822 1.4414 -2.7814 H 0 0 0 0 0 0 2.0682 0.2099 -3.8779 H 0 0 0 0 0 0 6.0697 1.4927 2.7854 H 0 0 0 0 0 0 4.7251 0.9402 3.7136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02216701 > 22_R_21_6_24_23 > 53.037 > 9.56406e-05 > 1 > 22_R_21_6_24_23 > 22_R_21_6_24_23 > ZINC02216701-620 $$$$ ZINC02218120 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.6494 -2.7008 -0.7631 C 0 0 0 0 0 0 -4.3143 -1.2308 -0.6120 C 0 0 0 0 0 0 -4.0044 -0.7167 0.6606 C 0 0 0 0 0 0 -3.6388 0.6330 0.8023 C 0 0 0 0 0 0 -3.5910 1.4814 -0.3271 C 0 0 0 0 0 0 -3.9020 0.9689 -1.6076 C 0 0 0 0 0 0 -4.2669 -0.3873 -1.7408 C 0 0 0 0 0 0 -3.8411 1.8515 -2.8431 C 0 0 0 0 0 0 -3.2327 2.8412 -0.1756 N 0 0 0 0 0 0 -3.8626 3.6965 0.6392 C 0 0 0 0 0 0 -4.8805 3.3646 1.2622 O 0 0 0 0 0 0 -3.3715 5.1504 0.6533 C 0 0 0 0 0 0 -4.0873 6.1655 -0.6872 S 0 0 0 0 0 0 -5.8069 5.8374 -0.5432 C 0 0 0 0 0 0 -6.2906 4.6811 -0.9983 N 0 0 0 0 0 0 -7.4366 4.5179 -0.3274 N 0 0 0 0 0 0 -8.0618 3.3561 -0.2330 C 0 0 0 0 0 0 -9.0486 3.5119 0.6561 N 0 0 0 0 0 0 -9.0004 4.8577 1.1041 N 0 0 0 0 0 0 -7.9533 5.4148 0.5418 C 0 0 0 0 0 0 -6.8852 6.8119 0.5078 S 0 0 0 0 0 0 -7.5831 2.0578 -0.7997 C 0 0 2 0 0 0 -6.8711 2.2358 -1.6066 H 0 0 0 0 0 0 -8.7359 1.1768 -1.3122 C 0 0 0 0 0 0 -8.2679 -0.1699 -1.8276 C 0 0 0 0 0 0 -7.6064 -0.2589 -3.0716 C 0 0 0 0 0 0 -7.2109 -1.5138 -3.5726 C 0 0 0 0 0 0 -7.4767 -2.6827 -2.8351 C 0 0 0 0 0 0 -8.1349 -2.5975 -1.5937 C 0 0 0 0 0 0 -8.5293 -1.3440 -1.0884 C 0 0 0 0 0 0 -6.1409 2.1208 0.6569 H 0 0 0 0 0 0 -7.5286 1.3763 1.1175 H 0 0 0 0 0 0 -4.7725 -2.9786 -1.8103 H 0 0 0 0 0 0 -3.8490 -3.3156 -0.3496 H 0 0 0 0 0 0 -5.5713 -2.9426 -0.2344 H 0 0 0 0 0 0 -4.0113 -1.3655 1.5265 H 0 0 0 0 0 0 -3.3768 1.0072 1.7832 H 0 0 0 0 0 0 -4.4865 -0.7943 -2.7187 H 0 0 0 0 0 0 -2.8070 2.1186 -3.0642 H 0 0 0 0 0 0 -4.2450 1.3406 -3.7180 H 0 0 0 0 0 0 -4.4107 2.7703 -2.7003 H 0 0 0 0 0 0 -2.5125 3.2063 -0.7848 H 0 0 0 0 0 0 -3.6409 5.5996 1.6101 H 0 0 0 0 0 0 -2.2834 5.1820 0.5894 H 0 0 0 0 0 0 -9.4847 1.0251 -0.5322 H 0 0 0 0 0 0 -9.2584 1.6919 -2.1206 H 0 0 0 0 0 0 -7.4188 0.6238 -3.6671 H 0 0 0 0 0 0 -6.7189 -1.5857 -4.5329 H 0 0 0 0 0 0 -7.1866 -3.6476 -3.2280 H 0 0 0 0 0 0 -8.3521 -3.5000 -1.0388 H 0 0 0 0 0 0 -9.0621 -1.3058 -0.1482 H 0 0 0 0 0 0 -6.8737 1.4783 0.3564 N 0 3 0 0 0 0 -6.4604 0.5908 0.1057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 52 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02218120 > 22_S_52_17_24_23 > -25.7353 > 7.37062e-05 > 1 > 22_S_52_17_24_23 > 22_S_52_17_24_23 > ZINC02218120-621 $$$$ ZINC02218596 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4463 -4.4842 9.4693 C 0 0 0 0 0 0 1.6075 -3.2518 9.8184 C 0 0 0 0 0 0 1.3172 -2.5349 8.6313 O 0 0 0 0 0 0 0.5837 -1.4075 8.7008 C 0 0 0 0 0 0 0.1413 -0.9481 9.7553 O 0 0 0 0 0 0 0.3629 -0.7712 7.3692 C 0 0 0 0 0 0 -0.3939 0.4187 7.2871 C 0 0 0 0 0 0 -0.6210 1.0425 6.0450 C 0 0 0 0 0 0 -0.1032 0.4861 4.8568 C 0 0 0 0 0 0 0.6658 -0.6993 4.9352 C 0 0 0 0 0 0 0.8922 -1.3223 6.1783 C 0 0 0 0 0 0 -0.3586 1.1849 3.6450 N 0 0 0 0 0 0 -0.2791 0.7460 2.3761 C 0 0 0 0 0 0 0.0068 -0.4043 2.0536 O 0 0 0 0 0 0 -0.6021 1.7738 1.2925 C 0 0 0 0 0 0 0.2936 1.6320 0.0409 C 0 0 1 0 0 0 0.4783 0.5849 -0.2027 H 0 0 0 0 0 0 -0.3401 2.2556 -1.1968 C 0 0 0 0 0 0 -1.4782 1.9784 -1.5640 O 0 0 0 0 0 0 0.4402 3.1293 -1.8353 N 0 0 0 0 0 0 1.6793 3.4265 -1.3074 C 0 0 0 0 0 0 2.4371 4.2775 -1.9139 N 0 0 0 0 0 0 3.6770 4.5339 -1.3318 C 0 0 0 0 0 0 3.8773 5.7334 -0.6165 C 0 0 0 0 0 0 5.1286 6.0152 -0.0350 C 0 0 0 0 0 0 6.1911 5.1009 -0.1750 C 0 0 0 0 0 0 6.0024 3.9103 -0.9005 C 0 0 0 0 0 0 4.7519 3.6293 -1.4831 C 0 0 0 0 0 0 7.4066 5.3617 0.3836 O 0 0 0 0 0 0 1.8813 2.4661 0.2196 S 0 0 0 0 0 0 1.9101 -5.1420 8.7849 H 0 0 0 0 0 0 3.3851 -4.1977 8.9947 H 0 0 0 0 0 0 2.6854 -5.0569 10.3654 H 0 0 0 0 0 0 2.1507 -2.6111 10.5147 H 0 0 0 0 0 0 0.6790 -3.5537 10.3054 H 0 0 0 0 0 0 -0.8061 0.8595 8.1843 H 0 0 0 0 0 0 -1.2049 1.9508 6.0182 H 0 0 0 0 0 0 1.1009 -1.1490 4.0553 H 0 0 0 0 0 0 1.4805 -2.2282 6.2012 H 0 0 0 0 0 0 -0.6833 2.1312 3.7571 H 0 0 0 0 0 0 -0.5337 2.7874 1.6883 H 0 0 0 0 0 0 -1.6486 1.6175 1.0261 H 0 0 0 0 0 0 0.1169 3.5807 -2.6750 H 0 0 0 0 0 0 3.0691 6.4423 -0.5115 H 0 0 0 0 0 0 5.2606 6.9364 0.5122 H 0 0 0 0 0 0 6.8193 3.2128 -1.0138 H 0 0 0 0 0 0 4.6226 2.7156 -2.0446 H 0 0 0 0 0 0 7.4476 6.1896 0.8358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02218596 > 16_S_30_18_15_17 > -28.0229 > 7.71009e-05 > 1 > 16_S_30_18_15_17 > 16_S_30_18_15_17 > ZINC02218596-622 $$$$ ZINC02218598 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.4842 5.1235 0.0202 C 0 0 0 0 0 0 9.3798 6.0236 0.5812 C 0 0 0 0 0 0 8.1385 5.3460 0.4950 O 0 0 0 0 0 0 7.0198 5.9548 0.9330 C 0 0 0 0 0 0 7.0075 7.0881 1.4169 O 0 0 0 0 0 0 5.7967 5.1150 0.7727 C 0 0 0 0 0 0 4.5468 5.6257 1.1875 C 0 0 0 0 0 0 3.3741 4.8582 1.0481 C 0 0 0 0 0 0 3.4241 3.5665 0.4839 C 0 0 0 0 0 0 4.6758 3.0457 0.0778 C 0 0 0 0 0 0 5.8480 3.8145 0.2178 C 0 0 0 0 0 0 2.2004 2.8475 0.3944 N 0 0 0 0 0 0 1.8957 1.7734 -0.3556 C 0 0 0 0 0 0 2.6640 1.2381 -1.1508 O 0 0 0 0 0 0 0.4766 1.2293 -0.1972 C 0 0 0 0 0 0 0.4128 -0.3139 -0.2557 C 0 0 2 0 0 0 1.0965 -0.7146 -1.0052 H 0 0 0 0 0 0 -0.9758 -0.8211 -0.6258 C 0 0 0 0 0 0 -1.5781 -0.4240 -1.6190 O 0 0 0 0 0 0 -1.4787 -1.7202 0.2218 N 0 0 0 0 0 0 -0.7539 -2.0539 1.3468 C 0 0 0 0 0 0 -1.2356 -2.9159 2.1778 N 0 0 0 0 0 0 -0.4532 -3.1971 3.2954 C 0 0 0 0 0 0 0.5684 -4.1701 3.2305 C 0 0 0 0 0 0 1.3501 -4.4566 4.3663 C 0 0 0 0 0 0 1.1067 -3.7783 5.5768 C 0 0 0 0 0 0 0.0795 -2.8196 5.6509 C 0 0 0 0 0 0 -0.7021 -2.5331 4.5154 C 0 0 0 0 0 0 1.8570 -4.0455 6.6827 O 0 0 0 0 0 0 0.7832 -1.0886 1.3289 S 0 0 0 0 0 0 10.5539 4.1920 0.5825 H 0 0 0 0 0 0 10.2932 4.8733 -1.0236 H 0 0 0 0 0 0 11.4532 5.6199 0.0735 H 0 0 0 0 0 0 9.3323 6.9569 0.0181 H 0 0 0 0 0 0 9.5921 6.2772 1.6209 H 0 0 0 0 0 0 4.4835 6.6160 1.6169 H 0 0 0 0 0 0 2.4348 5.2798 1.3749 H 0 0 0 0 0 0 4.7663 2.0538 -0.3388 H 0 0 0 0 0 0 6.7861 3.3874 -0.1062 H 0 0 0 0 0 0 1.4435 3.2221 0.9426 H 0 0 0 0 0 0 -0.1085 1.6612 -1.0105 H 0 0 0 0 0 0 0.0265 1.5872 0.7291 H 0 0 0 0 0 0 -2.3846 -2.1261 0.0543 H 0 0 0 0 0 0 0.7572 -4.6987 2.3075 H 0 0 0 0 0 0 2.1303 -5.1995 4.2959 H 0 0 0 0 0 0 -0.1114 -2.3054 6.5813 H 0 0 0 0 0 0 -1.4925 -1.8004 4.5854 H 0 0 0 0 0 0 2.5142 -4.7092 6.5440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02218598 > 16_R_30_18_15_17 > -28.1614 > 7.51999e-05 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC02218598-623 $$$$ ZINC02221941 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.8871 9.3381 -9.7776 C 0 0 0 0 0 0 4.6935 9.8881 -8.5979 C 0 0 0 0 0 0 4.9752 8.8335 -7.6947 O 0 0 0 0 0 0 5.6813 9.0896 -6.5767 C 0 0 0 0 0 0 6.1049 10.2086 -6.2814 O 0 0 0 0 0 0 5.8971 7.8786 -5.7319 C 0 0 0 0 0 0 6.6275 7.9948 -4.5285 C 0 0 0 0 0 0 6.8494 6.8701 -3.7103 C 0 0 0 0 0 0 6.3526 5.6031 -4.0811 C 0 0 0 0 0 0 5.6099 5.4840 -5.2797 C 0 0 0 0 0 0 5.3888 6.6097 -6.0973 C 0 0 0 0 0 0 6.6017 4.5207 -3.1930 N 0 0 0 0 0 0 6.5350 3.1972 -3.4231 C 0 0 0 0 0 0 6.2686 2.6913 -4.5102 O 0 0 0 0 0 0 6.8467 2.2944 -2.2307 C 0 0 0 0 0 0 5.9021 1.0747 -2.1400 C 0 0 1 0 0 0 5.6727 0.6719 -3.1276 H 0 0 0 0 0 0 6.5107 -0.0695 -1.3382 C 0 0 0 0 0 0 7.6236 -0.5258 -1.5833 O 0 0 0 0 0 0 5.7390 -0.5206 -0.3480 N 0 0 0 0 0 0 4.5315 0.1010 -0.1073 C 0 0 0 0 0 0 3.7839 -0.3224 0.8560 N 0 0 0 0 0 0 2.5723 0.3423 1.0464 C 0 0 0 0 0 0 2.4274 1.2245 2.1377 C 0 0 0 0 0 0 1.2064 1.8927 2.3539 C 0 0 0 0 0 0 0.1182 1.6764 1.4866 C 0 0 0 0 0 0 0.2500 0.7839 0.4046 C 0 0 0 0 0 0 1.4705 0.1151 0.1895 C 0 0 0 0 0 0 -0.7985 0.5606 -0.4386 O 0 0 0 0 0 0 4.3515 1.4544 -1.3038 S 0 0 0 0 0 0 2.9452 8.9048 -9.4403 H 0 0 0 0 0 0 3.6553 10.1289 -10.4910 H 0 0 0 0 0 0 4.4439 8.5637 -10.3056 H 0 0 0 0 0 0 4.1300 10.6715 -8.0888 H 0 0 0 0 0 0 5.6255 10.3310 -8.9526 H 0 0 0 0 0 0 7.0235 8.9549 -4.2276 H 0 0 0 0 0 0 7.4131 6.9942 -2.7973 H 0 0 0 0 0 0 5.1912 4.5392 -5.5929 H 0 0 0 0 0 0 4.8208 6.4819 -7.0075 H 0 0 0 0 0 0 6.9088 4.7854 -2.2716 H 0 0 0 0 0 0 6.8213 2.8588 -1.2983 H 0 0 0 0 0 0 7.8782 1.9633 -2.3610 H 0 0 0 0 0 0 6.0459 -1.2879 0.2268 H 0 0 0 0 0 0 3.2546 1.3915 2.8127 H 0 0 0 0 0 0 1.1044 2.5698 3.1890 H 0 0 0 0 0 0 -0.8119 2.1954 1.6650 H 0 0 0 0 0 0 1.5578 -0.5728 -0.6390 H 0 0 0 0 0 0 -1.5790 1.0409 -0.2112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02221941 > 16_S_30_18_15_17 > -20.1927 > 8.21731e-05 > 1 > 16_S_30_18_15_17 > 16_S_30_18_15_17 > ZINC02221941-624 $$$$ ZINC02221945 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -11.6978 7.1120 0.4776 C 0 0 0 0 0 0 -11.0888 6.8429 1.8564 C 0 0 0 0 0 0 -9.8625 6.1515 1.6966 O 0 0 0 0 0 0 -9.1492 5.8074 2.7861 C 0 0 0 0 0 0 -9.5022 6.0640 3.9387 O 0 0 0 0 0 0 -7.8871 5.0841 2.4536 C 0 0 0 0 0 0 -7.0377 4.6570 3.4982 C 0 0 0 0 0 0 -5.8405 3.9707 3.2167 C 0 0 0 0 0 0 -5.4696 3.6896 1.8852 C 0 0 0 0 0 0 -6.3116 4.1258 0.8346 C 0 0 0 0 0 0 -7.5089 4.8121 1.1176 C 0 0 0 0 0 0 -4.2375 3.0084 1.6838 N 0 0 0 0 0 0 -3.7866 2.3635 0.5929 C 0 0 0 0 0 0 -4.4206 2.2288 -0.4505 O 0 0 0 0 0 0 -2.3936 1.7471 0.7076 C 0 0 0 0 0 0 -1.5323 1.9841 -0.5530 C 0 0 2 0 0 0 -2.1276 1.9066 -1.4639 H 0 0 0 0 0 0 -0.4061 0.9655 -0.6831 C 0 0 0 0 0 0 -0.6067 -0.2450 -0.6484 O 0 0 0 0 0 0 0.8074 1.5003 -0.8277 N 0 0 0 0 0 0 0.9402 2.8726 -0.7883 C 0 0 0 0 0 0 2.1120 3.3990 -0.9134 N 0 0 0 0 0 0 2.1779 4.7900 -0.8374 C 0 0 0 0 0 0 2.3160 5.5492 -2.0184 C 0 0 0 0 0 0 2.3942 6.9540 -1.9541 C 0 0 0 0 0 0 2.3441 7.6095 -0.7086 C 0 0 0 0 0 0 2.2223 6.8566 0.4761 C 0 0 0 0 0 0 2.1464 5.4520 0.4115 C 0 0 0 0 0 0 2.1771 7.4789 1.6890 O 0 0 0 0 0 0 -0.7100 3.5875 -0.5414 S 0 0 0 0 0 0 -12.6447 7.6440 0.5693 H 0 0 0 0 0 0 -11.0303 7.7196 -0.1338 H 0 0 0 0 0 0 -11.8877 6.1801 -0.0554 H 0 0 0 0 0 0 -11.7741 6.2469 2.4611 H 0 0 0 0 0 0 -10.9182 7.7831 2.3831 H 0 0 0 0 0 0 -7.3046 4.8560 4.5270 H 0 0 0 0 0 0 -5.2147 3.6578 4.0397 H 0 0 0 0 0 0 -6.0592 3.9530 -0.2008 H 0 0 0 0 0 0 -8.1298 5.1273 0.2914 H 0 0 0 0 0 0 -3.6316 2.9751 2.4873 H 0 0 0 0 0 0 -2.5451 0.6781 0.8650 H 0 0 0 0 0 0 -1.8749 2.1166 1.5924 H 0 0 0 0 0 0 1.6147 0.9084 -0.9338 H 0 0 0 0 0 0 2.3598 5.0549 -2.9785 H 0 0 0 0 0 0 2.4945 7.5288 -2.8629 H 0 0 0 0 0 0 2.4043 8.6872 -0.6754 H 0 0 0 0 0 0 2.0612 4.8838 1.3263 H 0 0 0 0 0 0 2.2571 8.4183 1.6356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02221945 > 16_R_30_18_15_17 > -20.4793 > 6.32404e-05 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC02221945-625 $$$$ ZINC02224046 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.5496 -2.2081 15.2514 C 0 0 0 0 0 0 2.5636 -3.5357 14.4863 C 0 0 0 0 0 0 3.0870 -3.3698 13.0729 C 0 0 0 0 0 0 4.4651 -3.4991 12.8070 C 0 0 0 0 0 0 4.9510 -3.3401 11.4943 C 0 0 0 0 0 0 4.0666 -3.0490 10.4329 C 0 0 0 0 0 0 2.6852 -2.9181 10.7061 C 0 0 0 0 0 0 2.1988 -3.0769 12.0185 C 0 0 0 0 0 0 4.6042 -2.8884 9.0726 C 0 0 0 0 0 0 3.8523 -2.6243 8.0641 N 0 0 0 0 0 0 4.4588 -2.4990 6.8583 N 0 0 0 0 0 0 3.8326 -2.2285 5.7054 C 0 0 0 0 0 0 2.6178 -2.0561 5.6065 O 0 0 0 0 0 0 4.7696 -2.1600 4.5430 C 0 0 0 0 0 0 4.4686 -1.8649 3.2374 C 0 0 0 0 0 0 5.6965 -1.9520 2.6017 N 0 0 0 0 0 0 6.6810 -2.2984 3.4623 N 0 0 0 0 0 0 6.1427 -2.4236 4.6331 N 0 0 0 0 0 0 5.9997 -1.7427 1.2421 C 0 0 0 0 0 0 6.4751 -2.7773 0.3858 C 0 0 0 0 0 0 6.6708 -2.3123 -0.8193 N 0 0 0 0 0 0 6.3132 -0.9555 -0.7372 O 0 0 0 0 0 0 5.8961 -0.6256 0.5641 N 0 0 0 0 0 0 6.7072 -4.1236 0.7024 N 0 0 0 0 0 0 3.1797 -1.5287 2.5403 C 0 0 0 0 0 0 2.9269 -2.3601 1.3577 N 0 0 0 0 0 0 2.5614 -1.6131 0.1550 C 0 0 0 0 0 0 2.9584 -3.7181 1.3681 C 0 0 0 0 0 0 3.2399 -4.4389 0.1831 C 0 0 0 0 0 0 3.2969 -5.8461 0.1905 C 0 0 0 0 0 0 3.0676 -6.5555 1.3835 C 0 0 0 0 0 0 2.7775 -5.8530 2.5673 C 0 0 0 0 0 0 2.7215 -4.4461 2.5581 C 0 0 0 0 0 0 3.5522 -1.7859 15.3246 H 0 0 0 0 0 0 1.9144 -1.4748 14.7536 H 0 0 0 0 0 0 2.1702 -2.3452 16.2641 H 0 0 0 0 0 0 1.5573 -3.9553 14.4509 H 0 0 0 0 0 0 3.1788 -4.2644 15.0157 H 0 0 0 0 0 0 5.1544 -3.7183 13.6097 H 0 0 0 0 0 0 6.0106 -3.4428 11.3099 H 0 0 0 0 0 0 1.9889 -2.6935 9.9100 H 0 0 0 0 0 0 1.1408 -2.9701 12.2106 H 0 0 0 0 0 0 5.6815 -3.0017 8.9381 H 0 0 0 0 0 0 5.4611 -2.6233 6.8171 H 0 0 0 0 0 0 6.2496 -4.4974 1.5222 H 0 0 0 0 0 0 6.8148 -4.7656 -0.0669 H 0 0 0 0 0 0 3.2052 -0.4731 2.2662 H 0 0 0 0 0 0 2.3300 -1.6296 3.2148 H 0 0 0 0 0 0 1.7920 -2.1419 -0.4096 H 0 0 0 0 0 0 2.1592 -0.6272 0.3913 H 0 0 0 0 0 0 3.4260 -1.4772 -0.4952 H 0 0 0 0 0 0 3.4338 -3.9213 -0.7443 H 0 0 0 0 0 0 3.5163 -6.3803 -0.7224 H 0 0 0 0 0 0 3.1070 -7.6356 1.3898 H 0 0 0 0 0 0 2.5901 -6.3910 3.4851 H 0 0 0 0 0 0 2.4809 -3.9356 3.4789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02224046 > 26.4856 > 7.75381e-05 > 1 > ZINC02224046-626 $$$$ ZINC02226905 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.2190 -0.8758 0.1483 C 0 0 0 0 0 0 -0.2077 -0.3589 0.0231 C 0 0 0 0 0 0 -1.1281 -1.1634 -0.0896 O 0 0 0 0 0 0 -0.3474 0.9781 0.0314 N 0 0 0 0 0 0 -1.5301 1.7626 -0.0618 C 0 0 0 0 0 0 -1.3773 3.1267 -0.3864 C 0 0 0 0 0 0 -2.4999 3.9716 -0.4807 C 0 0 0 0 0 0 -3.7996 3.4736 -0.2409 C 0 0 0 0 0 0 -3.9505 2.1090 0.0871 C 0 0 0 0 0 0 -2.8304 1.2612 0.1834 C 0 0 0 0 0 0 -4.9755 4.3574 -0.3525 C 0 0 0 0 0 0 -6.1319 3.9343 -0.8979 C 0 0 0 0 0 0 -4.7984 5.6188 0.1935 N 0 0 0 0 0 0 -5.8060 6.5771 0.2464 N 0 0 0 0 0 0 -5.6207 7.7354 0.8881 C 0 0 0 0 0 0 -4.5579 8.0232 1.4386 O 0 0 0 0 0 0 -6.8053 8.6597 0.8732 C 0 0 0 0 0 0 -8.0724 8.1326 1.2032 C 0 0 0 0 0 0 -9.2004 8.9713 1.2250 C 0 0 0 0 0 0 -9.0978 10.2851 0.9358 N 0 0 0 0 0 0 -7.9016 10.8145 0.6108 C 0 0 0 0 0 0 -6.7095 10.0440 0.5637 C 0 0 0 0 0 0 -5.4904 10.6757 0.2037 C 0 0 0 0 0 0 -5.4540 12.0492 -0.0984 C 0 0 0 0 0 0 -6.6332 12.8095 -0.0477 C 0 0 0 0 0 0 -7.8439 12.1875 0.3045 C 0 0 0 0 0 0 -10.5578 8.4645 1.5667 C 0 0 0 0 0 0 -10.9052 7.1348 1.2238 C 0 0 0 0 0 0 -12.1631 6.5914 1.5499 C 0 0 0 0 0 0 -13.1087 7.3745 2.2331 C 0 0 0 0 0 0 -12.7940 8.7000 2.5781 C 0 0 0 0 0 0 -11.5382 9.2443 2.2458 C 0 0 0 0 0 0 -11.2983 10.5425 2.5899 O 0 0 0 0 0 0 1.6753 -0.5246 1.0737 H 0 0 0 0 0 0 1.2268 -1.9663 0.1596 H 0 0 0 0 0 0 1.8233 -0.5417 -0.6949 H 0 0 0 0 0 0 0.5142 1.4974 0.0678 H 0 0 0 0 0 0 -0.3975 3.5387 -0.5781 H 0 0 0 0 0 0 -2.3567 5.0068 -0.7540 H 0 0 0 0 0 0 -4.9315 1.7021 0.2830 H 0 0 0 0 0 0 -2.9964 0.2296 0.4551 H 0 0 0 0 0 0 -7.0080 4.5592 -0.9663 H 0 0 0 0 0 0 -6.2211 2.9344 -1.2984 H 0 0 0 0 0 0 -3.9513 5.8497 0.7046 H 0 0 0 0 0 0 -6.6655 6.3585 -0.2315 H 0 0 0 0 0 0 -8.1697 7.0951 1.4898 H 0 0 0 0 0 0 -4.5611 10.1280 0.1561 H 0 0 0 0 0 0 -4.5173 12.5201 -0.3665 H 0 0 0 0 0 0 -6.6104 13.8654 -0.2778 H 0 0 0 0 0 0 -8.7524 12.7684 0.3408 H 0 0 0 0 0 0 -10.2013 6.5150 0.6905 H 0 0 0 0 0 0 -12.4028 5.5740 1.2754 H 0 0 0 0 0 0 -14.0754 6.9647 2.4879 H 0 0 0 0 0 0 -13.5208 9.3087 3.0964 H 0 0 0 0 0 0 -10.5069 10.8266 2.1339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 M END > ZINC02226905 > -18.7032 > 0.000122197 > 1 > ZINC02226905-627 $$$$ ZINC02228062 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.1185 -2.9886 0.7156 C 0 0 0 0 0 0 -1.0858 -2.3428 1.0410 C 0 0 0 0 0 0 -1.2307 -0.9592 0.8237 C 0 0 0 0 0 0 -0.1691 -0.1941 0.2731 C 0 0 0 0 0 0 1.0454 -0.8616 -0.0431 C 0 0 0 0 0 0 1.1827 -2.2477 0.1746 C 0 0 0 0 0 0 2.1330 -0.1478 -0.5785 C 0 0 0 0 0 0 2.0388 1.2366 -0.7882 C 0 0 0 0 0 0 0.8444 1.9223 -0.4720 C 0 0 0 0 0 0 -0.2680 1.2066 0.0326 C 0 0 0 0 0 0 -1.5310 2.0094 0.3184 C 0 0 0 0 0 0 -2.5359 3.5588 1.9751 C 0 0 0 0 0 0 -2.2906 4.3109 3.3013 C 0 0 0 0 0 0 -3.4854 5.0049 3.7665 N 0 0 0 0 0 0 -4.5880 4.4008 4.2387 C 0 0 0 0 0 0 -4.6845 3.1728 4.2426 O 0 0 0 0 0 0 -5.6499 5.3356 4.7283 C 0 0 0 0 0 0 -6.9220 5.0164 5.3043 C 0 0 0 0 0 0 -7.5830 6.1014 5.6047 N 0 0 0 0 0 0 -6.7356 7.1491 5.2224 O 0 0 0 0 0 0 -5.5430 6.6459 4.6802 N 0 0 0 0 0 0 -7.4755 3.7533 5.5500 N 0 0 0 0 0 0 0.6923 3.2848 -0.6059 O 0 0 0 0 0 0 1.8518 4.0870 -0.8035 C 0 0 0 0 0 0 1.5384 5.5628 -0.6359 C 0 0 0 0 0 0 2.1149 6.5072 -1.5123 C 0 0 0 0 0 0 1.8497 7.8810 -1.3499 C 0 0 0 0 0 0 1.0125 8.3184 -0.3059 C 0 0 0 0 0 0 0.4409 7.3815 0.5764 C 0 0 0 0 0 0 0.7032 6.0071 0.4151 C 0 0 0 0 0 0 0.1397 5.1161 1.2730 F 0 0 0 0 0 0 0.2273 -4.0518 0.8798 H 0 0 0 0 0 0 -1.9027 -2.9167 1.4566 H 0 0 0 0 0 0 -2.1815 -0.5357 1.0990 H 0 0 0 0 0 0 2.1061 -2.7532 -0.0716 H 0 0 0 0 0 0 3.0526 -0.6606 -0.8245 H 0 0 0 0 0 0 2.9005 1.7455 -1.1947 H 0 0 0 0 0 0 -1.7271 2.6754 -0.5242 H 0 0 0 0 0 0 -2.4192 1.3868 0.3942 H 0 0 0 0 0 0 -2.8216 4.2651 1.1933 H 0 0 0 0 0 0 -3.3609 2.8526 2.0810 H 0 0 0 0 0 0 -1.9639 3.6201 4.0819 H 0 0 0 0 0 0 -1.4967 5.0502 3.1877 H 0 0 0 0 0 0 -3.4888 6.0172 3.8234 H 0 0 0 0 0 0 -6.9525 2.9031 5.3922 H 0 0 0 0 0 0 -8.3649 3.6729 6.0223 H 0 0 0 0 0 0 2.6264 3.8301 -0.0788 H 0 0 0 0 0 0 2.2537 3.9084 -1.8022 H 0 0 0 0 0 0 2.7649 6.1848 -2.3137 H 0 0 0 0 0 0 2.2927 8.6013 -2.0246 H 0 0 0 0 0 0 0.8136 9.3740 -0.1810 H 0 0 0 0 0 0 -0.1954 7.7231 1.3794 H 0 0 0 0 0 0 -1.3388 2.8113 1.5422 N 0 3 0 0 0 0 -0.5877 3.4696 1.3510 H 0 0 0 0 0 0 -1.0399 2.1879 2.2781 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC02228062 > 29.8894 > 0.000113082 > 1 > ZINC02228062-628 $$$$ ZINC02228281 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.5395 3.3453 0.4831 C 0 0 0 0 0 0 4.1151 2.8345 0.2948 C 0 0 0 0 0 0 3.8762 1.5929 -0.1580 C 0 0 0 0 0 0 2.5199 1.1313 -0.3156 C 0 0 0 0 0 0 1.4791 1.9404 -0.0075 C 0 0 0 0 0 0 1.7236 3.2806 0.5604 C 0 0 0 0 0 0 0.8074 4.0023 0.9628 O 0 0 0 0 0 0 3.0309 3.6909 0.6339 N 0 0 0 0 0 0 3.2994 5.0671 1.1016 C 0 0 0 0 0 0 3.3389 5.1527 2.6388 C 0 0 0 0 0 0 3.5842 6.5704 3.1150 C 0 0 0 0 0 0 4.8942 7.0014 3.4200 C 0 0 0 0 0 0 5.1209 8.3226 3.8546 C 0 0 0 0 0 0 4.0349 9.2065 3.9800 C 0 0 0 0 0 0 2.7303 8.7859 3.6768 C 0 0 0 0 0 0 2.5001 7.4659 3.2428 C 0 0 0 0 0 0 1.7097 9.6843 3.8127 O 0 0 0 0 0 0 4.1987 10.4897 4.3930 O 0 0 0 0 0 0 0.0316 1.4802 -0.1895 C 0 0 2 0 0 0 -0.4187 1.5504 0.8011 H 0 0 0 0 0 0 -0.0266 0.0126 -0.5744 C 0 0 0 0 0 0 1.0866 -0.7037 -0.8434 C 0 0 0 0 0 0 2.3410 -0.1505 -0.7809 O 0 0 0 0 0 0 1.1265 -2.0367 -1.2055 N 0 0 0 0 0 0 -1.3259 -0.5838 -0.6156 C 0 0 0 0 0 0 -2.3497 -1.1269 -0.6542 N 0 0 0 0 0 0 -0.7821 2.3321 -1.1673 C 0 0 0 0 0 0 -0.1930 2.7675 -2.3763 C 0 0 0 0 0 0 -0.9282 3.5418 -3.2911 C 0 0 0 0 0 0 -2.2622 3.8802 -3.0062 C 0 0 0 0 0 0 -2.8625 3.4372 -1.8128 C 0 0 0 0 0 0 -2.1326 2.6530 -0.8846 C 0 0 0 0 0 0 -2.6721 2.1718 0.2894 O 0 0 0 0 0 0 -4.0790 2.2471 0.4639 C 0 0 0 0 0 0 5.6818 3.8334 1.4467 H 0 0 0 0 0 0 6.2531 2.5214 0.4429 H 0 0 0 0 0 0 5.8042 4.0446 -0.3109 H 0 0 0 0 0 0 4.6935 0.9316 -0.4099 H 0 0 0 0 0 0 4.2159 5.4714 0.6758 H 0 0 0 0 0 0 2.5314 5.7454 0.7241 H 0 0 0 0 0 0 2.3966 4.8024 3.0632 H 0 0 0 0 0 0 4.1111 4.4971 3.0419 H 0 0 0 0 0 0 5.7306 6.3244 3.3218 H 0 0 0 0 0 0 6.1201 8.6584 4.0899 H 0 0 0 0 0 0 1.5007 7.1324 3.0031 H 0 0 0 0 0 0 0.8685 9.3164 3.5879 H 0 0 0 0 0 0 3.3240 10.8619 4.3911 H 0 0 0 0 0 0 0.2956 -2.6021 -1.3284 H 0 0 0 0 0 0 2.0023 -2.4968 -1.4128 H 0 0 0 0 0 0 0.8285 2.5070 -2.6117 H 0 0 0 0 0 0 -0.4697 3.8749 -4.2111 H 0 0 0 0 0 0 -2.8295 4.4764 -3.7058 H 0 0 0 0 0 0 -3.8894 3.7138 -1.6317 H 0 0 0 0 0 0 -4.3556 1.7192 1.3764 H 0 0 0 0 0 0 -4.4123 3.2803 0.5672 H 0 0 0 0 0 0 -4.6104 1.7741 -0.3633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02228281 > 19_S_5_21_27_20 > 35.8073 > 5.20208e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02228281-629 $$$$ ZINC02228284 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.6980 5.4888 1.9610 C 0 0 0 0 0 0 2.3630 6.2107 1.8141 C 0 0 0 0 0 0 2.2388 7.5111 2.1253 C 0 0 0 0 0 0 0.9761 8.1799 1.9379 C 0 0 0 0 0 0 -0.0807 7.5166 1.4126 C 0 0 0 0 0 0 0.0228 6.0760 1.1085 C 0 0 0 0 0 0 -0.9358 5.4221 0.6894 O 0 0 0 0 0 0 1.2429 5.4847 1.3219 N 0 0 0 0 0 0 1.3724 4.0404 1.0338 C 0 0 0 0 0 0 1.6643 3.7839 -0.4561 C 0 0 0 0 0 0 1.7599 2.3029 -0.7629 C 0 0 0 0 0 0 3.0165 1.6582 -0.7717 C 0 0 0 0 0 0 3.1019 0.2794 -1.0497 C 0 0 0 0 0 0 1.9284 -0.4477 -1.3160 C 0 0 0 0 0 0 0.6757 0.1860 -1.3070 C 0 0 0 0 0 0 0.5868 1.5641 -1.0301 C 0 0 0 0 0 0 -0.4348 -0.5657 -1.5697 O 0 0 0 0 0 0 1.9551 -1.7777 -1.5883 O 0 0 0 0 0 0 -1.4192 8.2167 1.1702 C 0 0 1 0 0 0 -2.1491 7.6526 1.7517 H 0 0 0 0 0 0 -1.4104 9.6192 1.7516 C 0 0 0 0 0 0 -0.2930 10.1747 2.2688 C 0 0 0 0 0 0 0.9033 9.5030 2.3061 O 0 0 0 0 0 0 -0.1920 11.4420 2.8105 N 0 0 0 0 0 0 -2.6577 10.3189 1.7452 C 0 0 0 0 0 0 -3.6413 10.9322 1.7795 N 0 0 0 0 0 0 -1.8599 8.2394 -0.2959 C 0 0 0 0 0 0 -0.9111 8.5045 -1.3097 C 0 0 0 0 0 0 -1.2993 8.5383 -2.6607 C 0 0 0 0 0 0 -2.6429 8.3143 -3.0071 C 0 0 0 0 0 0 -3.5978 8.0661 -2.0034 C 0 0 0 0 0 0 -3.2190 8.0332 -0.6379 C 0 0 0 0 0 0 -4.1114 7.8167 0.3905 O 0 0 0 0 0 0 -5.4999 7.8768 0.1006 C 0 0 0 0 0 0 3.9412 4.8861 1.0862 H 0 0 0 0 0 0 4.5121 6.2045 2.0823 H 0 0 0 0 0 0 3.6930 4.8479 2.8435 H 0 0 0 0 0 0 3.0854 8.0719 2.4961 H 0 0 0 0 0 0 0.4569 3.5163 1.3158 H 0 0 0 0 0 0 2.1275 3.5625 1.6549 H 0 0 0 0 0 0 2.5899 4.2760 -0.7563 H 0 0 0 0 0 0 0.8782 4.2174 -1.0767 H 0 0 0 0 0 0 3.9192 2.2146 -0.5648 H 0 0 0 0 0 0 4.0597 -0.2198 -1.0584 H 0 0 0 0 0 0 -0.3724 2.0614 -1.0171 H 0 0 0 0 0 0 -1.2323 -0.0590 -1.5414 H 0 0 0 0 0 0 1.0461 -2.0181 -1.7279 H 0 0 0 0 0 0 -0.9679 12.0915 2.8480 H 0 0 0 0 0 0 0.6883 11.7923 3.1625 H 0 0 0 0 0 0 0.1230 8.6875 -1.0565 H 0 0 0 0 0 0 -0.5677 8.7375 -3.4304 H 0 0 0 0 0 0 -2.9446 8.3381 -4.0440 H 0 0 0 0 0 0 -4.6197 7.9033 -2.3084 H 0 0 0 0 0 0 -6.0633 7.8080 1.0309 H 0 0 0 0 0 0 -5.7681 8.8202 -0.3772 H 0 0 0 0 0 0 -5.8099 7.0461 -0.5345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02228284 > 19_R_5_21_27_20 > 35.765 > 0.000110016 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02228284-630 $$$$ ZINC02236415 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.9610 12.1169 -2.7273 C 0 0 0 0 0 0 -5.7998 11.4247 -1.6730 C 0 0 0 0 0 0 -6.8715 10.5917 -2.0561 C 0 0 0 0 0 0 -7.6523 9.9482 -1.0767 C 0 0 0 0 0 0 -7.3628 10.1372 0.2909 C 0 0 0 0 0 0 -6.2892 10.9670 0.6760 C 0 0 0 0 0 0 -5.5098 11.6093 -0.3053 C 0 0 0 0 0 0 -8.1349 9.4808 1.2730 N 0 0 0 0 0 0 -9.2576 9.9122 1.8923 C 0 0 0 0 0 0 -9.6742 8.9752 2.7637 N 0 0 0 0 0 0 -8.7825 7.9159 2.6912 N 0 0 0 0 0 0 -7.8752 8.2689 1.7804 C 0 0 0 0 0 0 -6.4947 7.2855 1.2852 S 0 0 0 0 0 0 -6.7697 5.8348 2.3619 C 0 0 0 0 0 0 -5.7281 4.7246 2.2183 C 0 0 0 0 0 0 -5.9125 3.6582 2.7989 O 0 0 0 0 0 0 -4.6653 4.9949 1.4401 N 0 0 0 0 0 0 -3.5451 4.1842 1.1152 C 0 0 0 0 0 0 -3.1346 3.0696 1.8844 C 0 0 0 0 0 0 -1.9975 2.3275 1.5091 C 0 0 0 0 0 0 -1.2569 2.6780 0.3612 C 0 0 0 0 0 0 -1.6521 3.8062 -0.3925 C 0 0 0 0 0 0 -2.7866 4.5521 -0.0162 C 0 0 0 0 0 0 -0.0433 1.8805 -0.0149 C 0 0 0 0 0 0 0.6723 1.3440 0.8217 O 0 0 0 0 0 0 0.1737 1.7279 -1.3146 N 0 0 0 0 0 0 -9.9757 11.1900 1.7029 C 0 0 0 0 0 0 -11.1424 11.4598 2.4525 C 0 0 0 0 0 0 -11.8173 12.6761 2.2660 C 0 0 0 0 0 0 -11.3060 13.5909 1.3329 C 0 0 0 0 0 0 -10.1422 13.2468 0.6289 C 0 0 0 0 0 0 -9.4954 12.0816 0.8073 N 0 0 0 0 0 0 -5.5501 12.3218 -3.6217 H 0 0 0 0 0 0 -4.5747 13.0666 -2.3559 H 0 0 0 0 0 0 -4.1158 11.4883 -3.0086 H 0 0 0 0 0 0 -7.1012 10.4441 -3.1015 H 0 0 0 0 0 0 -8.4735 9.3142 -1.3775 H 0 0 0 0 0 0 -6.0629 11.1158 1.7218 H 0 0 0 0 0 0 -4.6906 12.2453 -0.0022 H 0 0 0 0 0 0 -7.7517 5.4109 2.1482 H 0 0 0 0 0 0 -6.7808 6.1560 3.4039 H 0 0 0 0 0 0 -4.7155 5.8969 0.9888 H 0 0 0 0 0 0 -3.6688 2.7704 2.7740 H 0 0 0 0 0 0 -1.6906 1.4812 2.1081 H 0 0 0 0 0 0 -1.0799 4.1175 -1.2538 H 0 0 0 0 0 0 -3.0692 5.4117 -0.6065 H 0 0 0 0 0 0 0.9605 1.1668 -1.5957 H 0 0 0 0 0 0 -0.4752 2.1158 -1.9772 H 0 0 0 0 0 0 -11.5157 10.7380 3.1655 H 0 0 0 0 0 0 -12.7111 12.9025 2.8289 H 0 0 0 0 0 0 -11.7940 14.5384 1.1583 H 0 0 0 0 0 0 -9.7188 13.9250 -0.0973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC02236415 > -42.3737 > 7.15124e-05 > 1 > ZINC02236415-631 $$$$ ZINC02238482 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -12.4541 9.5701 2.1737 C 0 0 0 0 0 0 -11.5203 9.0502 1.0740 C 0 0 0 0 0 0 -10.0725 9.5192 1.2548 C 0 0 0 0 0 0 -9.2957 8.9871 0.1923 O 0 0 0 0 0 0 -7.9516 9.2869 0.1515 C 0 0 0 0 0 0 -7.2105 8.7479 -0.9175 C 0 0 0 0 0 0 -5.8319 9.0038 -1.0419 C 0 0 0 0 0 0 -5.1651 9.8072 -0.0954 C 0 0 0 0 0 0 -5.9015 10.3437 0.9816 C 0 0 0 0 0 0 -7.2813 10.0905 1.1062 C 0 0 0 0 0 0 -3.7378 10.0822 -0.2309 C 0 0 0 0 0 0 -2.6254 9.2793 -0.2551 C 0 0 0 0 0 0 -1.4993 10.0995 -0.3971 N 0 0 0 0 0 0 -1.8741 11.3358 -0.4732 N 0 0 0 0 0 0 -3.2252 11.3642 -0.3748 N 0 0 0 0 0 0 -3.9108 12.6000 -0.4496 C 0 0 0 0 0 0 -3.4944 13.7785 0.2421 C 0 0 0 0 0 0 -4.3104 14.7660 -0.0113 N 0 0 0 0 0 0 -5.2697 14.2195 -0.8792 O 0 0 0 0 0 0 -4.9960 12.8655 -1.1358 N 0 0 0 0 0 0 -2.4006 13.9460 1.1052 N 0 0 0 0 0 0 -2.5602 7.7892 -0.1349 C 0 0 0 0 0 0 -3.5384 7.0655 0.0533 O 0 0 0 0 0 0 -1.3245 7.2949 -0.2589 N 0 0 0 0 0 0 -1.0760 5.9270 -0.1730 N 0 0 0 0 0 0 0.1990 5.3841 -0.1723 C 0 0 0 0 0 0 1.3240 6.1195 -0.2575 C 0 0 0 0 0 0 0.2376 3.9181 -0.0108 C 0 0 0 0 0 0 1.2082 3.3081 0.8156 C 0 0 0 0 0 0 1.2494 1.9076 0.9625 C 0 0 0 0 0 0 0.3224 1.0997 0.2779 C 0 0 0 0 0 0 -0.6434 1.6948 -0.5550 C 0 0 0 0 0 0 -0.6835 3.0955 -0.6995 C 0 0 0 0 0 0 -13.4740 9.2188 2.0153 H 0 0 0 0 0 0 -12.1337 9.2268 3.1578 H 0 0 0 0 0 0 -12.4769 10.6602 2.1888 H 0 0 0 0 0 0 -11.8866 9.3789 0.1007 H 0 0 0 0 0 0 -11.5468 7.9600 1.0598 H 0 0 0 0 0 0 -9.6879 9.1712 2.2149 H 0 0 0 0 0 0 -10.0325 10.6097 1.2429 H 0 0 0 0 0 0 -7.7075 8.1291 -1.6499 H 0 0 0 0 0 0 -5.2865 8.5747 -1.8696 H 0 0 0 0 0 0 -5.4097 10.9553 1.7234 H 0 0 0 0 0 0 -7.8026 10.5241 1.9453 H 0 0 0 0 0 0 -1.7302 13.2091 1.2697 H 0 0 0 0 0 0 -2.2014 14.8537 1.4984 H 0 0 0 0 0 0 -0.5337 7.9028 -0.4157 H 0 0 0 0 0 0 -1.8872 5.3467 0.0190 H 0 0 0 0 0 0 1.3107 7.1942 -0.3509 H 0 0 0 0 0 0 2.2964 5.6489 -0.2394 H 0 0 0 0 0 0 1.9210 3.9155 1.3537 H 0 0 0 0 0 0 1.9925 1.4539 1.6021 H 0 0 0 0 0 0 0.3538 0.0254 0.3892 H 0 0 0 0 0 0 -1.3520 1.0771 -1.0875 H 0 0 0 0 0 0 -1.4205 3.5352 -1.3557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02238482 > 26.8404 > 0.000103536 > 1 > ZINC02238482-632 $$$$ ZINC02241223 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 4.7921 -1.6597 8.0109 C 0 0 0 0 0 0 3.7354 -2.6244 7.4359 C 0 0 0 0 0 0 2.4103 -2.5527 8.2460 C 0 0 0 0 0 0 1.4700 -1.3891 7.8964 C 0 0 0 0 0 0 0.4827 -1.1685 8.5958 O 0 0 0 0 0 0 1.8077 -0.5255 6.6622 C 0 0 2 0 0 0 2.5579 0.1857 7.0066 H 0 0 0 0 0 0 0.5848 0.3073 6.1558 C 0 0 2 0 0 0 -0.3445 -0.2024 6.4158 H 0 0 0 0 0 0 0.5641 0.4137 4.7057 N 0 0 0 0 0 0 1.3162 -0.2398 3.8171 C 0 0 0 0 0 0 1.0296 0.0208 2.5508 N 0 0 0 0 0 0 0.0034 0.8895 2.7764 C 0 0 0 0 0 0 -0.3471 1.1564 4.0275 N 0 0 0 0 0 0 -0.8670 1.6286 1.4389 S 0 0 0 0 0 0 -0.0679 1.0029 -0.0620 C 0 0 0 0 0 0 -0.7450 1.5892 -1.2858 C 0 0 0 0 0 0 -1.8360 0.9213 -1.8807 C 0 0 0 0 0 0 -2.4661 1.4674 -3.0160 C 0 0 0 0 0 0 -2.0097 2.6845 -3.5583 C 0 0 0 0 0 0 -0.9250 3.3571 -2.9630 C 0 0 0 0 0 0 -0.2945 2.8114 -1.8277 C 0 0 0 0 0 0 2.2881 -1.1139 4.2664 N 0 0 0 0 0 0 2.5517 -1.3685 5.6067 C 0 0 0 0 0 0 3.4736 -2.2744 5.9783 C 0 0 0 0 0 0 0.5730 1.6969 6.7940 C 0 0 0 0 0 0 1.5412 2.6651 6.4362 C 0 0 0 0 0 0 1.5314 3.9387 7.0383 C 0 0 0 0 0 0 0.5538 4.2470 8.0005 C 0 0 0 0 0 0 -0.4222 3.2971 8.3473 C 0 0 0 0 0 0 -0.4067 2.0195 7.7589 C 0 0 0 0 0 0 -1.3941 3.6461 9.2374 O 0 0 0 0 0 0 0.5525 5.4507 8.6376 O 0 0 0 0 0 0 4.2805 -4.0622 7.5224 C 0 0 0 0 0 0 5.0206 -1.8963 9.0510 H 0 0 0 0 0 0 5.7275 -1.7157 7.4525 H 0 0 0 0 0 0 4.4617 -0.6214 7.9824 H 0 0 0 0 0 0 2.6186 -2.5244 9.3156 H 0 0 0 0 0 0 1.8330 -3.4617 8.0760 H 0 0 0 0 0 0 -0.1277 -0.0857 -0.0800 H 0 0 0 0 0 0 0.9895 1.2688 -0.0497 H 0 0 0 0 0 0 -2.1959 -0.0084 -1.4643 H 0 0 0 0 0 0 -3.3025 0.9546 -3.4683 H 0 0 0 0 0 0 -2.4950 3.1047 -4.4273 H 0 0 0 0 0 0 -0.5790 4.2942 -3.3745 H 0 0 0 0 0 0 0.5318 3.3362 -1.3702 H 0 0 0 0 0 0 2.7946 -1.6097 3.5475 H 0 0 0 0 0 0 4.0205 -2.8382 5.2345 H 0 0 0 0 0 0 2.2960 2.4349 5.6985 H 0 0 0 0 0 0 2.2771 4.6731 6.7714 H 0 0 0 0 0 0 -1.1537 1.2920 8.0432 H 0 0 0 0 0 0 -1.7380 4.5024 9.0293 H 0 0 0 0 0 0 0.1714 5.3482 9.4977 H 0 0 0 0 0 0 3.5804 -4.7829 7.0972 H 0 0 0 0 0 0 5.2240 -4.1678 6.9850 H 0 0 0 0 0 0 4.4620 -4.3564 8.5572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02241223 > 6_R_4_24_8_7 > 8_S_10_26_6_9 > 5.5181 > 9.10634e-05 > 1 > 6_R_4_24_8_7 > 8_S_10_26_6_9 > 6_R_4_24_8_7 > 8_S_10_26_6_9 > ZINC02241223-633 $$$$ ZINC02241224 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 4.9966 7.8797 0.9889 C 0 0 0 0 0 0 6.1551 7.4341 0.0741 C 0 0 0 0 0 0 5.6234 6.9012 -1.2859 C 0 0 0 0 0 0 5.1166 5.4510 -1.2881 C 0 0 0 0 0 0 4.5237 5.0116 -2.2719 O 0 0 0 0 0 0 5.3708 4.5879 -0.0335 C 0 0 1 0 0 0 4.5757 4.8523 0.6630 H 0 0 0 0 0 0 5.2395 3.0561 -0.3196 C 0 0 1 0 0 0 5.4906 2.8515 -1.3618 H 0 0 0 0 0 0 6.1893 2.2768 0.4587 N 0 0 0 0 0 0 7.2233 2.7149 1.1807 C 0 0 0 0 0 0 7.9560 1.7610 1.7346 N 0 0 0 0 0 0 7.2594 0.6959 1.2458 C 0 0 0 0 0 0 6.2123 0.9198 0.4630 N 0 0 0 0 0 0 7.7471 -0.9521 1.6185 S 0 0 0 0 0 0 9.1958 -0.7953 2.6953 C 0 0 0 0 0 0 9.6972 -2.1727 3.0841 C 0 0 0 0 0 0 9.1972 -2.8089 4.2397 C 0 0 0 0 0 0 9.6614 -4.0893 4.5994 C 0 0 0 0 0 0 10.6245 -4.7391 3.8033 C 0 0 0 0 0 0 11.1209 -4.1096 2.6454 C 0 0 0 0 0 0 10.6571 -2.8292 2.2853 C 0 0 0 0 0 0 7.4503 4.0746 1.2810 N 0 0 0 0 0 0 6.6582 5.0461 0.6816 C 0 0 0 0 0 0 6.9636 6.3525 0.7753 C 0 0 0 0 0 0 3.8113 2.5753 -0.0592 C 0 0 0 0 0 0 3.3024 2.4995 1.2591 C 0 0 0 0 0 0 1.9848 2.0573 1.4897 C 0 0 0 0 0 0 1.1710 1.6940 0.4022 C 0 0 0 0 0 0 1.6602 1.7942 -0.9115 C 0 0 0 0 0 0 2.9791 2.2238 -1.1449 C 0 0 0 0 0 0 0.8258 1.5009 -1.9483 O 0 0 0 0 0 0 -0.0880 1.2126 0.6008 O 0 0 0 0 0 0 7.0624 8.6479 -0.2009 C 0 0 0 0 0 0 5.3665 8.2656 1.9398 H 0 0 0 0 0 0 4.4070 8.6715 0.5247 H 0 0 0 0 0 0 4.3134 7.0616 1.2173 H 0 0 0 0 0 0 4.8325 7.5483 -1.6656 H 0 0 0 0 0 0 6.4229 6.9374 -2.0261 H 0 0 0 0 0 0 9.9772 -0.2394 2.1762 H 0 0 0 0 0 0 8.9284 -0.2239 3.5847 H 0 0 0 0 0 0 8.4521 -2.3189 4.8497 H 0 0 0 0 0 0 9.2751 -4.5748 5.4839 H 0 0 0 0 0 0 10.9781 -5.7224 4.0776 H 0 0 0 0 0 0 11.8545 -4.6106 2.0306 H 0 0 0 0 0 0 11.0354 -2.3548 1.3913 H 0 0 0 0 0 0 8.2715 4.3421 1.8038 H 0 0 0 0 0 0 7.8481 6.6726 1.3097 H 0 0 0 0 0 0 3.9251 2.7672 2.1002 H 0 0 0 0 0 0 1.6051 1.9811 2.4979 H 0 0 0 0 0 0 3.3432 2.3005 -2.1596 H 0 0 0 0 0 0 -0.0510 1.7978 -1.7547 H 0 0 0 0 0 0 -0.2802 0.5500 -0.0471 H 0 0 0 0 0 0 7.9184 8.3767 -0.8205 H 0 0 0 0 0 0 6.5207 9.4384 -0.7222 H 0 0 0 0 0 0 7.4517 9.0768 0.7236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 25 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02241224 > 6_S_4_24_8_7 > 8_R_10_26_6_9 > 5.47356 > 0.000112523 > 1 > 6_S_4_24_8_7 > 8_R_10_26_6_9 > 6_S_4_24_8_7 > 8_R_10_26_6_9 > ZINC02241224-634 $$$$ ZINC02244828 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.8024 9.5720 6.2473 C 0 0 0 0 0 0 1.8092 9.1917 5.1375 C 0 0 0 0 0 0 1.4931 10.4044 4.2495 C 0 0 0 0 0 0 2.3234 8.0088 4.3003 C 0 0 0 0 0 0 2.4334 6.8656 5.1366 O 0 0 0 0 0 0 2.8839 5.6883 4.5811 C 0 0 0 0 0 0 2.9867 4.5775 5.4407 C 0 0 0 0 0 0 3.4335 3.3311 4.9605 C 0 0 0 0 0 0 3.7783 3.1706 3.6023 C 0 0 0 0 0 0 3.6961 4.2873 2.7389 C 0 0 0 0 0 0 3.2477 5.5332 3.2206 C 0 0 0 0 0 0 4.2528 1.8361 3.1054 C 0 0 0 0 0 0 4.8437 1.0446 3.8392 O 0 0 0 0 0 0 3.9271 1.5456 1.8419 N 0 0 0 0 0 0 4.1469 0.2704 1.1537 C 0 0 1 0 0 0 3.8370 -0.5413 1.8147 H 0 0 0 0 0 0 3.2638 0.2430 -0.1195 C 0 0 0 0 0 0 1.8284 0.6320 0.0740 C 0 0 0 0 0 0 0.8138 -0.2131 0.3629 C 0 0 0 0 0 0 -0.3557 0.5064 0.5085 N 0 0 0 0 0 0 -1.2403 0.0728 0.7339 H 0 0 0 0 0 0 -0.1550 1.8572 0.3172 C 0 0 0 0 0 0 1.2366 1.9669 0.0175 C 0 0 0 0 0 0 1.7354 3.2643 -0.2509 C 0 0 0 0 0 0 0.8951 4.3956 -0.2027 C 0 0 0 0 0 0 -0.4713 4.2537 0.1091 C 0 0 0 0 0 0 -1.0033 2.9770 0.3672 C 0 0 0 0 0 0 5.6359 0.0636 0.7916 C 0 0 0 0 0 0 6.0016 0.0000 -0.3829 O 0 0 0 0 0 0 6.5064 -0.0300 1.8050 N 0 0 0 0 0 0 7.8663 -0.2284 1.5673 N 0 0 0 0 0 0 2.4187 10.3890 6.8587 H 0 0 0 0 0 0 2.9904 8.7281 6.9122 H 0 0 0 0 0 0 3.7613 9.8853 5.8334 H 0 0 0 0 0 0 0.8781 8.8799 5.6133 H 0 0 0 0 0 0 0.7522 10.1538 3.4895 H 0 0 0 0 0 0 1.0902 11.2291 4.8383 H 0 0 0 0 0 0 2.3857 10.7660 3.7378 H 0 0 0 0 0 0 3.2905 8.2560 3.8589 H 0 0 0 0 0 0 1.6235 7.8009 3.4891 H 0 0 0 0 0 0 2.7192 4.6850 6.4818 H 0 0 0 0 0 0 3.5066 2.4920 5.6383 H 0 0 0 0 0 0 3.9812 4.2037 1.7008 H 0 0 0 0 0 0 3.1950 6.3566 2.5255 H 0 0 0 0 0 0 3.3731 2.2308 1.3533 H 0 0 0 0 0 0 3.2930 -0.7587 -0.5510 H 0 0 0 0 0 0 3.6683 0.9046 -0.8874 H 0 0 0 0 0 0 0.9247 -1.2826 0.4772 H 0 0 0 0 0 0 2.7778 3.3896 -0.5032 H 0 0 0 0 0 0 1.2993 5.3760 -0.4100 H 0 0 0 0 0 0 -1.1122 5.1227 0.1443 H 0 0 0 0 0 0 -2.0514 2.8622 0.6003 H 0 0 0 0 0 0 6.1747 0.0919 2.7604 H 0 0 0 0 0 0 7.9670 -0.5269 0.5960 H 0 0 0 0 0 0 8.3547 0.6597 1.6640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02244828 > 15_S_14_28_17_16 > -14.2935 > 6.74345e-05 > 1 > 15_S_14_28_17_16 > 15_S_14_28_17_16 > ZINC02244828-635 $$$$ ZINC02244829 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -10.6554 6.2990 -1.4130 C 0 0 0 0 0 0 -10.1157 6.1835 0.0216 C 0 0 0 0 0 0 -11.2583 5.9243 1.0149 C 0 0 0 0 0 0 -9.0284 5.1016 0.1307 C 0 0 0 0 0 0 -7.9212 5.4783 -0.6759 O 0 0 0 0 0 0 -6.8381 4.6295 -0.7397 C 0 0 0 0 0 0 -5.7758 5.0161 -1.5800 C 0 0 0 0 0 0 -4.6270 4.2115 -1.7093 C 0 0 0 0 0 0 -4.5161 3.0065 -0.9854 C 0 0 0 0 0 0 -5.5854 2.6040 -0.1523 C 0 0 0 0 0 0 -6.7345 3.4096 -0.0263 C 0 0 0 0 0 0 -3.2963 2.1486 -1.1408 C 0 0 0 0 0 0 -2.6776 2.0832 -2.2020 O 0 0 0 0 0 0 -2.9037 1.5131 -0.0335 N 0 0 0 0 0 0 -1.8578 0.4913 0.0574 C 0 0 2 0 0 0 -1.9350 -0.1687 -0.8081 H 0 0 0 0 0 0 -2.1033 -0.3325 1.3481 C 0 0 0 0 0 0 -3.5288 -0.7207 1.6220 C 0 0 0 0 0 0 -4.2196 -0.4074 2.7419 C 0 0 0 0 0 0 -5.5124 -0.8773 2.6346 N 0 0 0 0 0 0 -6.1969 -0.7731 3.3712 H 0 0 0 0 0 0 -5.7261 -1.5181 1.4330 C 0 0 0 0 0 0 -4.4680 -1.4380 0.7612 C 0 0 0 0 0 0 -4.3919 -2.0242 -0.5249 C 0 0 0 0 0 0 -5.5095 -2.6537 -1.1109 C 0 0 0 0 0 0 -6.7355 -2.7147 -0.4203 C 0 0 0 0 0 0 -6.8469 -2.1450 0.8611 C 0 0 0 0 0 0 -0.4429 1.1156 0.0605 C 0 0 0 0 0 0 0.3448 0.9019 0.9830 O 0 0 0 0 0 0 -0.1155 1.8993 -0.9752 N 0 0 0 0 0 0 1.1434 2.4944 -1.0565 N 0 0 0 0 0 0 -11.1179 5.3676 -1.7408 H 0 0 0 0 0 0 -11.4020 7.0895 -1.4924 H 0 0 0 0 0 0 -9.8554 6.5349 -2.1158 H 0 0 0 0 0 0 -9.6594 7.1387 0.2861 H 0 0 0 0 0 0 -10.8886 5.8893 2.0402 H 0 0 0 0 0 0 -12.0091 6.7136 0.9657 H 0 0 0 0 0 0 -11.7575 4.9770 0.8084 H 0 0 0 0 0 0 -9.4271 4.1377 -0.1904 H 0 0 0 0 0 0 -8.7068 5.0068 1.1692 H 0 0 0 0 0 0 -5.8475 5.9398 -2.1356 H 0 0 0 0 0 0 -3.8272 4.5217 -2.3672 H 0 0 0 0 0 0 -5.5422 1.6668 0.3857 H 0 0 0 0 0 0 -7.5263 3.0645 0.6204 H 0 0 0 0 0 0 -3.4438 1.6825 0.8000 H 0 0 0 0 0 0 -1.5035 -1.2430 1.3160 H 0 0 0 0 0 0 -1.7518 0.2221 2.2202 H 0 0 0 0 0 0 -3.8070 0.1362 3.5809 H 0 0 0 0 0 0 -3.4607 -1.9902 -1.0696 H 0 0 0 0 0 0 -5.4240 -3.0922 -2.0949 H 0 0 0 0 0 0 -7.5883 -3.1990 -0.8733 H 0 0 0 0 0 0 -7.7843 -2.1900 1.3950 H 0 0 0 0 0 0 -0.8014 2.0675 -1.7095 H 0 0 0 0 0 0 1.0778 3.4576 -0.7333 H 0 0 0 0 0 0 1.7584 1.9993 -0.4091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02244829 > 15_R_14_28_17_16 > -14.5892 > 0.00011139 > 1 > 15_R_14_28_17_16 > 15_R_14_28_17_16 > ZINC02244829-636 $$$$ ZINC02245993 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.3236 -0.9125 9.3671 C 0 0 0 0 0 0 -5.6209 0.3457 10.1991 C 0 0 0 0 0 0 -6.0202 -0.0299 11.6328 C 0 0 0 0 0 0 -4.4274 1.3214 10.2031 C 0 0 0 0 0 0 -4.1153 1.7593 8.8880 O 0 0 0 0 0 0 -4.7516 2.8242 8.3526 C 0 0 0 0 0 0 -5.6042 3.4766 8.9572 O 0 0 0 0 0 0 -4.3225 3.1258 6.9539 C 0 0 0 0 0 0 -4.7760 4.2263 6.1609 C 0 0 0 0 0 0 -4.1734 4.2248 4.8786 C 0 0 0 0 0 0 -4.4019 5.1427 3.8946 N 0 0 0 0 0 0 -5.2873 6.1068 4.2441 C 0 0 0 0 0 0 -5.6064 7.1153 3.3110 C 0 0 0 0 0 0 -6.5191 8.1388 3.6251 C 0 0 0 0 0 0 -7.1290 8.1641 4.8904 C 0 0 0 0 0 0 -6.8220 7.1658 5.8328 C 0 0 0 0 0 0 -5.9095 6.1325 5.5350 C 0 0 0 0 0 0 -5.6484 5.1938 6.4804 N 0 0 0 0 0 0 -3.3399 3.1120 4.8636 N 0 0 0 0 0 0 -3.4398 2.4779 6.1109 C 0 0 0 0 0 0 -2.7020 1.3314 6.4205 N 0 0 0 0 0 0 -2.5419 2.7107 3.7671 C 0 0 0 0 0 0 -2.6852 1.4143 3.2234 C 0 0 0 0 0 0 -1.8937 1.0165 2.1269 C 0 0 0 0 0 0 -0.9603 1.9166 1.5783 C 0 0 0 0 0 0 -0.8149 3.2133 2.1088 C 0 0 0 0 0 0 -1.6073 3.6093 3.2055 C 0 0 0 0 0 0 0.0237 1.4029 0.1733 S 0 0 0 0 0 0 0.7681 0.1857 0.5188 O 0 0 0 0 0 0 0.6978 2.5807 -0.3877 O 0 0 0 0 0 0 -1.1542 0.9487 -0.9635 N 0 0 0 0 0 0 -6.1777 -1.5904 9.3595 H 0 0 0 0 0 0 -5.1032 -0.6584 8.3295 H 0 0 0 0 0 0 -4.4675 -1.4590 9.7637 H 0 0 0 0 0 0 -6.4752 0.8537 9.7485 H 0 0 0 0 0 0 -6.2752 0.8576 12.2135 H 0 0 0 0 0 0 -6.8914 -0.6856 11.6406 H 0 0 0 0 0 0 -5.2105 -0.5450 12.1508 H 0 0 0 0 0 0 -3.5479 0.8256 10.6142 H 0 0 0 0 0 0 -4.6284 2.1749 10.8530 H 0 0 0 0 0 0 -5.1402 7.0999 2.3370 H 0 0 0 0 0 0 -6.7492 8.9017 2.8953 H 0 0 0 0 0 0 -7.8313 8.9462 5.1409 H 0 0 0 0 0 0 -7.2926 7.1878 6.8049 H 0 0 0 0 0 0 -2.0105 0.9156 5.8115 H 0 0 0 0 0 0 -2.7570 0.9003 7.3357 H 0 0 0 0 0 0 -3.4053 0.7282 3.6466 H 0 0 0 0 0 0 -1.9926 0.0290 1.6996 H 0 0 0 0 0 0 -0.0997 3.8962 1.6733 H 0 0 0 0 0 0 -1.5034 4.6050 3.6131 H 0 0 0 0 0 0 -1.5764 1.7914 -1.3466 H 0 0 0 0 0 0 -0.6933 0.4157 -1.6977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02245993 > 53.9121 > 8.20411e-05 > 1 > ZINC02245993-637 $$$$ ZINC02246013 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 11.8841 2.8837 5.0031 C 0 0 0 0 0 0 10.4615 3.3556 5.3246 C 0 0 0 0 0 0 9.4292 2.8423 4.3107 C 0 0 0 0 0 0 8.0041 3.3152 4.6325 C 0 0 0 0 0 0 6.9716 2.8035 3.6180 C 0 0 0 0 0 0 5.5459 3.2795 3.9394 C 0 0 0 0 0 0 4.5838 2.7561 2.9781 N 0 0 0 0 0 0 4.2791 3.3156 1.7994 C 0 0 0 0 0 0 4.8075 4.3607 1.4236 O 0 0 0 0 0 0 3.2950 2.5727 0.9750 C 0 0 0 0 0 0 3.3346 2.4327 -0.4442 C 0 0 0 0 0 0 2.2439 1.6544 -0.9108 C 0 0 0 0 0 0 2.0174 1.3248 -2.2165 N 0 0 0 0 0 0 2.9427 1.8183 -3.0746 C 0 0 0 0 0 0 2.8109 1.5482 -4.4529 C 0 0 0 0 0 0 3.7436 2.0371 -5.3857 C 0 0 0 0 0 0 4.8306 2.8100 -4.9444 C 0 0 0 0 0 0 4.9775 3.0881 -3.5732 C 0 0 0 0 0 0 4.0522 2.6061 -2.6243 C 0 0 0 0 0 0 4.2420 2.9019 -1.3135 N 0 0 0 0 0 0 1.5097 1.3157 0.2321 N 0 0 0 0 0 0 2.1617 1.8798 1.3356 C 0 0 0 0 0 0 1.6641 1.7247 2.6333 N 0 0 0 0 0 0 0.3461 0.5717 0.4578 N 0 0 0 0 0 0 -0.4875 0.3688 -0.4776 C 0 0 0 0 0 0 -1.7186 -0.4375 -0.3384 C 0 0 0 0 0 0 -2.0446 -1.0871 0.8773 C 0 0 0 0 0 0 -3.2230 -1.8533 0.9924 C 0 0 0 0 0 0 -4.0849 -1.9738 -0.1137 C 0 0 0 0 0 0 -3.7660 -1.3326 -1.3204 C 0 0 0 0 0 0 -2.5924 -0.5682 -1.4403 C 0 0 0 0 0 0 -4.6304 -1.4805 -2.3573 O 0 0 0 0 0 0 -5.2375 -2.7046 -0.0518 O 0 0 0 0 0 0 11.9505 1.7954 5.0089 H 0 0 0 0 0 0 12.2037 3.2339 4.0210 H 0 0 0 0 0 0 12.5952 3.2632 5.7374 H 0 0 0 0 0 0 10.4420 4.4461 5.3479 H 0 0 0 0 0 0 10.1902 3.0214 6.3270 H 0 0 0 0 0 0 9.4543 1.7519 4.2867 H 0 0 0 0 0 0 9.7052 3.1784 3.3100 H 0 0 0 0 0 0 7.9800 4.4059 4.6524 H 0 0 0 0 0 0 7.7274 2.9814 5.6334 H 0 0 0 0 0 0 6.9972 1.7134 3.5905 H 0 0 0 0 0 0 7.2498 3.1441 2.6188 H 0 0 0 0 0 0 5.5042 4.3708 3.9553 H 0 0 0 0 0 0 5.2538 2.9436 4.9347 H 0 0 0 0 0 0 4.0966 1.8983 3.1963 H 0 0 0 0 0 0 1.9772 0.9546 -4.7976 H 0 0 0 0 0 0 3.6232 1.8187 -6.4370 H 0 0 0 0 0 0 5.5519 3.1906 -5.6531 H 0 0 0 0 0 0 5.8139 3.6832 -3.2365 H 0 0 0 0 0 0 0.7710 1.2540 2.7103 H 0 0 0 0 0 0 1.8774 2.3413 3.4042 H 0 0 0 0 0 0 -0.3368 0.8079 -1.4664 H 0 0 0 0 0 0 -1.3862 -1.0011 1.7303 H 0 0 0 0 0 0 -3.4507 -2.3403 1.9289 H 0 0 0 0 0 0 -2.3702 -0.0857 -2.3814 H 0 0 0 0 0 0 -5.3312 -2.0328 -2.0286 H 0 0 0 0 0 0 -5.3790 -3.1082 0.7912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC02246013 > 41.2664 > 0.000129614 > 1 > ZINC02246013-638 $$$$ ZINC02246224 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.4863 -5.1457 -0.3367 C 0 0 0 0 0 0 -1.7852 -4.6188 -0.2425 C 0 0 0 0 0 0 -1.9651 -3.2373 -0.0469 C 0 0 0 0 0 0 -0.8633 -2.3625 0.0576 C 0 0 0 0 0 0 0.4618 -2.9001 -0.0388 C 0 0 0 0 0 0 0.6235 -4.2874 -0.2347 C 0 0 0 0 0 0 1.5663 -2.1169 0.0526 N 0 0 0 0 0 0 1.3697 -0.8015 0.2272 C 0 0 0 0 0 0 2.3344 0.2429 0.3491 C 0 0 0 0 0 0 1.5656 1.3737 0.5128 C 0 0 0 0 0 0 0.1948 1.0873 0.5231 N 0 0 0 0 0 0 0.0497 -0.2917 0.3310 C 0 0 0 0 0 0 -1.0895 -1.0404 0.2482 N 0 0 0 0 0 0 -0.7047 2.1467 0.6873 N 0 0 0 0 0 0 -1.8889 1.9362 1.0921 C 0 0 0 0 0 0 -2.9144 2.9880 1.2568 C 0 0 0 0 0 0 -2.6452 4.3410 0.9358 C 0 0 0 0 0 0 -3.6355 5.3318 1.0981 C 0 0 0 0 0 0 -4.9060 4.9719 1.5851 C 0 0 0 0 0 0 -5.1777 3.6327 1.9045 C 0 0 0 0 0 0 -4.1942 2.6413 1.7437 C 0 0 0 0 0 0 -6.4187 3.3382 2.3707 O 0 0 0 0 0 0 -5.8979 5.8949 1.7596 O 0 0 0 0 0 0 2.0355 2.6823 0.6653 N 0 0 0 0 0 0 3.8073 0.0750 0.2804 C 0 0 0 0 0 0 4.3531 -0.7669 -0.4313 O 0 0 0 0 0 0 4.5188 0.8845 1.0694 N 0 0 0 0 0 0 5.9681 0.9247 1.1386 C 0 0 0 0 0 0 6.3831 1.7724 2.3450 C 0 0 1 0 0 0 6.0469 1.3023 3.2718 H 0 0 0 0 0 0 7.8782 2.0734 2.4287 C 0 0 0 0 0 0 7.9385 3.4268 3.1268 C 0 0 0 0 0 0 6.4801 3.8876 3.1921 C 0 0 0 0 0 0 5.8035 3.0646 2.2538 O 0 0 0 0 0 0 -0.3378 -6.2052 -0.4880 H 0 0 0 0 0 0 -2.6433 -5.2707 -0.3206 H 0 0 0 0 0 0 -2.9657 -2.8374 0.0242 H 0 0 0 0 0 0 1.6213 -4.6946 -0.3094 H 0 0 0 0 0 0 -2.2169 0.9297 1.3616 H 0 0 0 0 0 0 -1.6722 4.6244 0.5595 H 0 0 0 0 0 0 -3.4076 6.3567 0.8460 H 0 0 0 0 0 0 -4.4300 1.6173 1.9959 H 0 0 0 0 0 0 -6.8880 4.1650 2.3852 H 0 0 0 0 0 0 -5.6390 6.7708 1.5158 H 0 0 0 0 0 0 1.3422 3.4175 0.7153 H 0 0 0 0 0 0 2.9741 3.0071 0.4759 H 0 0 0 0 0 0 4.0120 1.5668 1.6167 H 0 0 0 0 0 0 6.3731 -0.0853 1.2244 H 0 0 0 0 0 0 6.3525 1.3523 0.2115 H 0 0 0 0 0 0 8.4265 1.2953 2.9605 H 0 0 0 0 0 0 8.3065 2.1606 1.4292 H 0 0 0 0 0 0 8.3719 3.3563 4.1250 H 0 0 0 0 0 0 8.5433 4.1259 2.5481 H 0 0 0 0 0 0 6.0655 3.7142 4.1865 H 0 0 0 0 0 0 6.3610 4.9450 2.9540 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02246224 > 29_R_34_28_31_30 > 43.6422 > 7.45288e-05 > 1 > 29_R_34_28_31_30 > 29_R_34_28_31_30 > ZINC02246224-639 $$$$ ZINC02246226 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -10.4197 5.9897 -3.8375 C 0 0 0 0 0 0 -11.4629 5.8695 -2.9043 C 0 0 0 0 0 0 -11.3280 4.9871 -1.8170 C 0 0 0 0 0 0 -10.1609 4.2146 -1.6408 C 0 0 0 0 0 0 -9.0967 4.3370 -2.5930 C 0 0 0 0 0 0 -9.2489 5.2266 -3.6768 C 0 0 0 0 0 0 -7.9468 3.6245 -2.4852 N 0 0 0 0 0 0 -7.8459 2.7810 -1.4469 C 0 0 0 0 0 0 -6.7680 1.9149 -1.0942 C 0 0 0 0 0 0 -7.2133 1.2980 0.0536 C 0 0 0 0 0 0 -8.4824 1.7467 0.4400 N 0 0 0 0 0 0 -8.9067 2.6833 -0.5099 C 0 0 0 0 0 0 -10.0788 3.3812 -0.5757 N 0 0 0 0 0 0 -9.0557 1.2052 1.5961 N 0 0 0 0 0 0 -9.9820 1.8183 2.2098 C 0 0 0 0 0 0 -10.6692 1.3038 3.4131 C 0 0 0 0 0 0 -10.3506 0.0381 3.9632 C 0 0 0 0 0 0 -11.0168 -0.4380 5.1113 C 0 0 0 0 0 0 -12.0096 0.3541 5.7178 C 0 0 0 0 0 0 -12.3289 1.6088 5.1767 C 0 0 0 0 0 0 -11.6683 2.0874 4.0318 C 0 0 0 0 0 0 -13.2937 2.3336 5.7995 O 0 0 0 0 0 0 -12.6826 -0.0631 6.8310 O 0 0 0 0 0 0 -6.5251 0.3351 0.7991 N 0 0 0 0 0 0 -5.5023 1.7531 -1.8519 C 0 0 0 0 0 0 -5.4394 1.8398 -3.0774 O 0 0 0 0 0 0 -4.4111 1.5319 -1.1141 N 0 0 0 0 0 0 -3.0770 1.3058 -1.6393 C 0 0 0 0 0 0 -2.0724 1.3719 -0.4850 C 0 0 2 0 0 0 -2.0623 2.3732 -0.0486 H 0 0 0 0 0 0 -0.6506 0.9518 -0.8521 C 0 0 0 0 0 0 -0.0962 0.3720 0.4437 C 0 0 0 0 0 0 -1.3047 0.3094 1.3812 C 0 0 0 0 0 0 -2.4287 0.4395 0.5238 O 0 0 0 0 0 0 -10.5142 6.6638 -4.6766 H 0 0 0 0 0 0 -12.3660 6.4512 -3.0206 H 0 0 0 0 0 0 -12.1332 4.8980 -1.1029 H 0 0 0 0 0 0 -8.4488 5.3193 -4.3967 H 0 0 0 0 0 0 -10.3208 2.8007 1.8730 H 0 0 0 0 0 0 -9.5905 -0.5765 3.5015 H 0 0 0 0 0 0 -10.7577 -1.4065 5.5124 H 0 0 0 0 0 0 -11.9344 3.0566 3.6347 H 0 0 0 0 0 0 -13.5798 1.7998 6.5326 H 0 0 0 0 0 0 -12.4155 -0.9195 7.1290 H 0 0 0 0 0 0 -5.7118 -0.1854 0.4992 H 0 0 0 0 0 0 -7.0114 -0.0701 1.5885 H 0 0 0 0 0 0 -4.5321 1.4535 -0.1136 H 0 0 0 0 0 0 -2.8355 2.0519 -2.3986 H 0 0 0 0 0 0 -3.0506 0.3284 -2.1230 H 0 0 0 0 0 0 -0.0594 1.7852 -1.2328 H 0 0 0 0 0 0 -0.6678 0.1763 -1.6192 H 0 0 0 0 0 0 0.3145 -0.6232 0.2692 H 0 0 0 0 0 0 0.6955 0.9913 0.8664 H 0 0 0 0 0 0 -1.3457 -0.6171 1.9549 H 0 0 0 0 0 0 -1.2906 1.1440 2.0841 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02246226 > 29_S_34_28_31_30 > 43.6422 > 8.64152e-05 > 1 > 29_S_34_28_31_30 > 29_S_34_28_31_30 > ZINC02246226-640 $$$$ ZINC02247104 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.1349 15.0739 2.6852 C 0 0 0 0 0 0 0.9945 15.2239 3.4975 C 0 0 0 0 0 0 0.3049 14.0869 3.9624 C 0 0 0 0 0 0 0.7498 12.7936 3.6148 C 0 0 0 0 0 0 1.8970 12.6492 2.8037 C 0 0 0 0 0 0 2.5857 13.7861 2.3380 C 0 0 0 0 0 0 0.0114 11.5659 4.1348 C 0 0 0 0 0 0 -0.2526 10.5162 3.1537 N 0 0 0 0 0 0 -0.7423 10.6597 1.9142 C 0 0 0 0 0 0 -1.1962 11.7260 1.5052 O 0 0 0 0 0 0 -0.6857 9.4401 1.0714 C 0 0 0 0 0 0 -0.4190 9.4061 -0.3298 C 0 0 0 0 0 0 -0.4309 8.0744 -0.8195 C 0 0 0 0 0 0 -0.2146 7.7148 -2.1191 N 0 0 0 0 0 0 0.0303 8.7618 -2.9437 C 0 0 0 0 0 0 0.2664 8.5147 -4.3124 C 0 0 0 0 0 0 0.5286 9.5658 -5.2100 C 0 0 0 0 0 0 0.5580 10.8903 -4.7424 C 0 0 0 0 0 0 0.3247 11.1544 -3.3806 C 0 0 0 0 0 0 0.0598 10.1132 -2.4671 C 0 0 0 0 0 0 -0.1587 10.4231 -1.1642 N 0 0 0 0 0 0 -0.7060 7.2694 0.2926 N 0 0 0 0 0 0 -0.8699 8.1155 1.3959 C 0 0 0 0 0 0 -1.1729 7.6086 2.6634 N 0 0 0 0 0 0 -0.8594 5.8920 0.4862 N 0 0 0 0 0 0 -0.3759 5.0607 -0.3425 C 0 0 0 0 0 0 -0.5186 3.5935 -0.2363 C 0 0 0 0 0 0 -1.2433 2.9948 0.8205 C 0 0 0 0 0 0 -1.3654 1.5934 0.9001 C 0 0 0 0 0 0 -0.7644 0.7762 -0.0758 C 0 0 0 0 0 0 -0.0413 1.3640 -1.1317 C 0 0 0 0 0 0 0.0795 2.7641 -1.2099 C 0 0 0 0 0 0 0.5465 0.5869 -2.0848 O 0 0 0 0 0 0 2.6600 15.9461 2.3239 H 0 0 0 0 0 0 0.6446 16.2118 3.7594 H 0 0 0 0 0 0 -0.5727 14.2140 4.5791 H 0 0 0 0 0 0 2.2465 11.6651 2.5280 H 0 0 0 0 0 0 3.4565 13.6693 1.7096 H 0 0 0 0 0 0 -0.9452 11.8730 4.5597 H 0 0 0 0 0 0 0.5918 11.1394 4.9529 H 0 0 0 0 0 0 0.0527 9.5797 3.3784 H 0 0 0 0 0 0 0.2445 7.4986 -4.6772 H 0 0 0 0 0 0 0.7059 9.3542 -6.2546 H 0 0 0 0 0 0 0.7575 11.7046 -5.4240 H 0 0 0 0 0 0 0.3458 12.1738 -3.0233 H 0 0 0 0 0 0 -1.3748 6.6157 2.6664 H 0 0 0 0 0 0 -1.7104 8.1340 3.3383 H 0 0 0 0 0 0 0.2040 5.4024 -1.2028 H 0 0 0 0 0 0 -1.7112 3.6105 1.5758 H 0 0 0 0 0 0 -1.9217 1.1459 1.7110 H 0 0 0 0 0 0 -0.8654 -0.2969 -0.0036 H 0 0 0 0 0 0 0.6371 3.1987 -2.0276 H 0 0 0 0 0 0 0.4121 -0.3401 -1.9615 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02247104 > 52.0407 > 7.30647e-05 > 1 > ZINC02247104-641 $$$$ ZINC02247353 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -11.9533 5.1582 -5.0195 C 0 0 0 0 0 0 -10.8638 4.7243 -4.0325 C 0 0 0 0 0 0 -9.4806 5.2788 -4.4026 C 0 0 0 0 0 0 -8.3894 4.8449 -3.4137 C 0 0 0 0 0 0 -7.0058 5.4034 -3.7830 C 0 0 0 0 0 0 -5.9852 4.9519 -2.8457 N 0 0 0 0 0 0 -5.6808 5.5431 -1.6826 C 0 0 0 0 0 0 -6.2622 6.5576 -1.3014 O 0 0 0 0 0 0 -4.6285 4.8712 -0.8812 C 0 0 0 0 0 0 -4.6038 4.7659 0.5416 C 0 0 0 0 0 0 -3.4551 4.0584 0.9809 C 0 0 0 0 0 0 -3.1452 3.7979 2.2851 N 0 0 0 0 0 0 -4.0533 4.2761 3.1698 C 0 0 0 0 0 0 -3.8393 4.0703 4.5489 C 0 0 0 0 0 0 -4.7525 4.5439 5.5086 C 0 0 0 0 0 0 -5.9025 5.2361 5.0939 C 0 0 0 0 0 0 -6.1312 5.4501 3.7225 C 0 0 0 0 0 0 -5.2264 4.9827 2.7469 C 0 0 0 0 0 0 -5.4949 5.2163 1.4372 N 0 0 0 0 0 0 -2.7568 3.7182 -0.1837 N 0 0 0 0 0 0 -3.4728 4.2333 -1.2711 C 0 0 0 0 0 0 -3.0164 4.0758 -2.5835 N 0 0 0 0 0 0 -1.5613 3.0370 -0.4385 N 0 0 0 0 0 0 -1.0794 2.2313 0.4158 C 0 0 0 0 0 0 0.1935 1.4987 0.2486 C 0 0 0 0 0 0 1.0015 1.6708 -0.9019 C 0 0 0 0 0 0 2.2136 0.9641 -1.0446 C 0 0 0 0 0 0 2.6249 0.0773 -0.0319 C 0 0 0 0 0 0 1.8280 -0.0965 1.1099 C 0 0 0 0 0 0 0.6194 0.6061 1.2571 C 0 0 0 0 0 0 2.2694 -0.9634 2.0573 O 0 0 0 0 0 0 3.7902 -0.6296 -0.1239 O 0 0 0 0 0 0 -12.0465 6.2442 -5.0524 H 0 0 0 0 0 0 -11.7347 4.8093 -6.0291 H 0 0 0 0 0 0 -12.9231 4.7517 -4.7311 H 0 0 0 0 0 0 -10.8258 3.6347 -3.9951 H 0 0 0 0 0 0 -11.1352 5.0566 -3.0293 H 0 0 0 0 0 0 -9.5241 6.3685 -4.4363 H 0 0 0 0 0 0 -9.2134 4.9490 -5.4075 H 0 0 0 0 0 0 -8.3468 3.7557 -3.3733 H 0 0 0 0 0 0 -8.6588 5.1808 -2.4107 H 0 0 0 0 0 0 -7.0319 6.4949 -3.8117 H 0 0 0 0 0 0 -6.7230 5.0736 -4.7830 H 0 0 0 0 0 0 -5.4495 4.1253 -3.0715 H 0 0 0 0 0 0 -2.9567 3.5393 4.8732 H 0 0 0 0 0 0 -4.5687 4.3759 6.5600 H 0 0 0 0 0 0 -6.6093 5.6046 5.8234 H 0 0 0 0 0 0 -7.0153 5.9843 3.4063 H 0 0 0 0 0 0 -2.0939 3.6678 -2.6715 H 0 0 0 0 0 0 -3.2676 4.6962 -3.3400 H 0 0 0 0 0 0 -1.6095 2.0219 1.3478 H 0 0 0 0 0 0 0.6930 2.3513 -1.6830 H 0 0 0 0 0 0 2.8137 1.1118 -1.9300 H 0 0 0 0 0 0 0.0254 0.4546 2.1470 H 0 0 0 0 0 0 3.0948 -1.3020 1.7287 H 0 0 0 0 0 0 4.2723 -0.4534 -0.9176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02247353 > 40.9424 > 4.93398e-05 > 1 > ZINC02247353-642 $$$$ ZINC02255286 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.6230 3.9921 3.9462 C 0 0 0 0 0 0 -2.2170 3.5152 4.3142 C 0 0 0 0 0 0 -1.8276 2.5193 3.3813 O 0 0 0 0 0 0 -0.5868 1.9309 3.5194 C 0 0 0 0 0 0 0.3360 2.2753 4.5387 C 0 0 0 0 0 0 1.5856 1.6353 4.6197 C 0 0 0 0 0 0 1.9317 0.6426 3.6849 C 0 0 0 0 0 0 1.0201 0.2939 2.6685 C 0 0 0 0 0 0 -0.2426 0.9328 2.5783 C 0 0 0 0 0 0 -1.1796 0.6397 1.6082 O 0 0 0 0 0 0 -0.8914 -0.3822 0.6669 C 0 0 0 0 0 0 -2.0927 -0.5229 -0.2693 C 0 0 0 0 0 0 3.2840 -0.0386 3.7696 C 0 0 0 0 0 0 4.3725 0.7579 3.0306 C 0 0 0 0 0 0 5.6664 0.0871 3.0857 N 0 0 0 0 0 0 6.4883 0.0867 4.1433 C 0 0 0 0 0 0 6.1949 0.6656 5.1877 O 0 0 0 0 0 0 7.7434 -0.6841 3.9796 C 0 0 0 0 0 0 8.3683 -1.4896 4.9916 C 0 0 0 0 0 0 9.5576 -2.0917 4.5054 C 0 0 0 0 0 0 10.3857 -2.9183 5.2038 N 0 0 0 0 0 0 9.9655 -3.1406 6.4741 C 0 0 0 0 0 0 10.7334 -3.9779 7.3104 C 0 0 0 0 0 0 10.3439 -4.2435 8.6358 C 0 0 0 0 0 0 9.1680 -3.6680 9.1452 C 0 0 0 0 0 0 8.3893 -2.8307 8.3259 C 0 0 0 0 0 0 8.7636 -2.5527 6.9949 C 0 0 0 0 0 0 7.9725 -1.7372 6.2487 N 0 0 0 0 0 0 9.6494 -1.6441 3.1996 N 0 0 0 0 0 0 8.5859 -0.8069 2.8958 C 0 0 0 0 0 0 8.4641 -0.2126 1.6391 N 0 0 0 0 0 0 10.7337 -2.0424 2.4039 N 0 0 0 0 0 0 -4.3338 3.1662 3.9777 H 0 0 0 0 0 0 -3.9690 4.7613 4.6364 H 0 0 0 0 0 0 -3.6404 4.4097 2.9394 H 0 0 0 0 0 0 -2.2210 3.1087 5.3267 H 0 0 0 0 0 0 -1.5245 4.3578 4.2836 H 0 0 0 0 0 0 0.1096 3.0310 5.2742 H 0 0 0 0 0 0 2.2787 1.9111 5.4023 H 0 0 0 0 0 0 1.3098 -0.4689 1.9634 H 0 0 0 0 0 0 -0.7105 -1.3300 1.1762 H 0 0 0 0 0 0 -0.0031 -0.1266 0.0873 H 0 0 0 0 0 0 -2.2874 0.4122 -0.7948 H 0 0 0 0 0 0 -1.9204 -1.2992 -1.0146 H 0 0 0 0 0 0 -2.9914 -0.7852 0.2892 H 0 0 0 0 0 0 3.5502 -0.1576 4.8214 H 0 0 0 0 0 0 3.2068 -1.0464 3.3599 H 0 0 0 0 0 0 4.0938 0.8863 1.9844 H 0 0 0 0 0 0 4.4588 1.7605 3.4545 H 0 0 0 0 0 0 5.9851 -0.4195 2.2724 H 0 0 0 0 0 0 11.6384 -4.4233 6.9245 H 0 0 0 0 0 0 10.9477 -4.8876 9.2587 H 0 0 0 0 0 0 8.8613 -3.8657 10.1623 H 0 0 0 0 0 0 7.4864 -2.3889 8.7215 H 0 0 0 0 0 0 7.8632 0.5700 1.4212 H 0 0 0 0 0 0 9.1755 -0.3884 0.9404 H 0 0 0 0 0 0 11.4108 -1.2961 2.4532 H 0 0 0 0 0 0 11.1410 -2.8360 2.8806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 2 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02255286 > 54.9048 > 7.89879e-05 > 1 > ZINC02255286-643 $$$$ ZINC02255503 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.8831 5.9953 5.7206 C 0 0 0 0 0 0 4.2645 6.1301 4.2607 C 0 0 0 0 0 0 5.6130 5.9900 3.8674 C 0 0 0 0 0 0 5.9688 6.1165 2.5098 C 0 0 0 0 0 0 4.9732 6.3826 1.5509 C 0 0 0 0 0 0 3.6268 6.5319 1.9366 C 0 0 0 0 0 0 3.2728 6.4045 3.2945 C 0 0 0 0 0 0 5.4322 6.5058 -0.1768 S 0 0 0 0 0 0 6.6499 7.3200 -0.2927 O 0 0 0 0 0 0 4.2438 6.7806 -0.9982 O 0 0 0 0 0 0 5.9353 4.9111 -0.5797 N 0 0 0 0 0 0 5.1889 3.7808 -0.3062 C 0 0 0 0 0 0 5.7421 2.5833 -0.1223 N 0 0 0 0 0 0 4.7938 1.5862 0.1347 C 0 0 0 0 0 0 3.4958 2.0465 0.1139 C 0 0 0 0 0 0 3.4332 3.7655 -0.2077 S 0 0 0 0 0 0 2.2158 1.3493 0.3512 C 0 0 0 0 0 0 2.1802 0.2832 0.9658 O 0 0 0 0 0 0 1.1114 1.8974 -0.1701 N 0 0 0 0 0 0 -0.1282 1.2904 -0.0065 N 0 0 0 0 0 0 -1.3027 1.8013 -0.5357 C 0 0 0 0 0 0 -1.3627 2.9252 -1.2753 C 0 0 0 0 0 0 -2.4986 0.9786 -0.2721 C 0 0 0 0 0 0 -2.7050 0.3990 1.0011 C 0 0 0 0 0 0 -3.8507 -0.3790 1.2591 C 0 0 0 0 0 0 -4.8065 -0.5830 0.2464 C 0 0 0 0 0 0 -4.6159 -0.0049 -1.0225 C 0 0 0 0 0 0 -3.4700 0.7737 -1.2779 C 0 0 0 0 0 0 5.2605 0.1848 0.3900 C 0 0 0 0 0 0 3.9321 6.9663 6.2139 H 0 0 0 0 0 0 2.8690 5.6079 5.8250 H 0 0 0 0 0 0 4.5571 5.3125 6.2389 H 0 0 0 0 0 0 6.3782 5.7862 4.6031 H 0 0 0 0 0 0 6.9971 6.0110 2.1961 H 0 0 0 0 0 0 2.8745 6.7403 1.1895 H 0 0 0 0 0 0 2.2393 6.5191 3.5897 H 0 0 0 0 0 0 6.9283 4.7798 -0.6621 H 0 0 0 0 0 0 1.1211 2.7560 -0.6980 H 0 0 0 0 0 0 -0.1138 0.3900 0.4633 H 0 0 0 0 0 0 -2.3034 3.2744 -1.6763 H 0 0 0 0 0 0 -0.4937 3.5243 -1.4973 H 0 0 0 0 0 0 -1.9894 0.5595 1.7943 H 0 0 0 0 0 0 -3.9977 -0.8155 2.2363 H 0 0 0 0 0 0 -5.6857 -1.1795 0.4434 H 0 0 0 0 0 0 -5.3480 -0.1590 -1.8019 H 0 0 0 0 0 0 -3.3335 1.2041 -2.2591 H 0 0 0 0 0 0 4.7791 -0.5198 -0.2883 H 0 0 0 0 0 0 6.3381 0.0855 0.2569 H 0 0 0 0 0 0 5.0237 -0.1269 1.4075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02255503 > -38.6252 > 0.00010126 > 1 > ZINC02255503-644 $$$$ ZINC02258830 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.5576 2.8638 -2.7705 C 0 0 0 0 0 0 -1.5389 2.6148 -1.9337 C 0 0 0 0 0 0 -0.0925 2.9875 -2.2105 C 0 0 0 0 0 0 0.4683 3.8265 -1.1269 N 0 0 0 0 0 0 0.9590 3.1806 0.0707 C 0 0 0 0 0 0 0.8946 1.7724 0.2497 C 0 0 0 0 0 0 1.3940 1.1652 1.4166 C 0 0 0 0 0 0 1.9642 1.9518 2.4300 C 0 0 0 0 0 0 2.0242 3.3471 2.2763 C 0 0 0 0 0 0 1.5203 3.9641 1.1076 C 0 0 0 0 0 0 1.5413 5.4190 0.9288 C 0 0 0 0 0 0 1.0721 5.9832 -0.2122 C 0 0 0 0 0 0 0.5088 5.1844 -1.3223 C 0 0 0 0 0 0 0.1280 5.6753 -2.3905 O 0 0 0 0 0 0 1.0485 7.4317 -0.4278 C 0 0 0 0 0 0 0.0693 8.1175 -0.7259 O 0 0 0 0 0 0 2.2478 7.9971 -0.2199 N 0 0 0 0 0 0 2.3915 9.3784 -0.2471 N 0 0 0 0 0 0 3.5160 10.0401 0.2303 C 0 0 0 0 0 0 4.6027 9.3667 0.6638 C 0 0 0 0 0 0 3.5331 11.5046 0.2507 C 0 0 0 0 0 0 4.4558 12.2212 -0.4426 C 0 0 0 0 0 0 4.4959 13.6926 -0.4028 C 0 0 0 0 0 0 5.4387 14.4700 -1.1103 C 0 0 0 0 0 0 5.4075 15.8759 -1.0168 C 0 0 0 0 0 0 4.4359 16.5100 -0.2171 C 0 0 0 0 0 0 3.4930 15.7400 0.4914 C 0 0 0 0 0 0 3.5276 14.3341 0.3952 C 0 0 0 0 0 0 2.5893 13.5439 1.0992 N 0 0 0 0 0 0 1.8991 14.0123 1.6632 H 0 0 0 0 0 0 2.5246 12.1997 1.0810 C 0 0 0 0 0 0 1.6471 11.6361 1.7316 O 0 0 0 0 0 0 5.3760 11.6348 -1.2272 O 0 0 0 0 0 0 1.9953 6.1176 1.9908 O 0 0 0 0 0 0 -3.5680 2.5739 -2.5211 H 0 0 0 0 0 0 -2.3993 3.3645 -3.7153 H 0 0 0 0 0 0 -1.7397 2.1150 -0.9965 H 0 0 0 0 0 0 -0.0323 3.4633 -3.1909 H 0 0 0 0 0 0 0.5021 2.0866 -2.3503 H 0 0 0 0 0 0 0.4599 1.1177 -0.4885 H 0 0 0 0 0 0 1.3373 0.0925 1.5342 H 0 0 0 0 0 0 2.3477 1.4884 3.3277 H 0 0 0 0 0 0 2.4552 3.9394 3.0703 H 0 0 0 0 0 0 3.0784 7.4643 -0.0087 H 0 0 0 0 0 0 1.5246 9.8865 -0.4169 H 0 0 0 0 0 0 5.4687 9.8985 1.0352 H 0 0 0 0 0 0 4.6664 8.2895 0.6711 H 0 0 0 0 0 0 6.1869 13.9928 -1.7264 H 0 0 0 0 0 0 6.1303 16.4672 -1.5605 H 0 0 0 0 0 0 4.4144 17.5881 -0.1479 H 0 0 0 0 0 0 2.7514 16.2343 1.1019 H 0 0 0 0 0 0 5.2100 10.7034 -1.1942 H 0 0 0 0 0 0 1.8070 7.0373 1.8605 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 31 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC02258830 > 80.266 > 8.6616e-05 > 1 > ZINC02258830-645 $$$$ ZINC02258830 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9974 3.2747 -3.3217 C 0 0 0 0 0 0 -1.1341 2.9168 -2.3591 C 0 0 0 0 0 0 0.3352 3.3019 -2.3400 C 0 0 0 0 0 0 0.6956 4.0030 -1.0866 N 0 0 0 0 0 0 0.9786 3.2175 0.0945 C 0 0 0 0 0 0 0.8975 1.7989 0.0950 C 0 0 0 0 0 0 1.1946 1.0551 1.2518 C 0 0 0 0 0 0 1.5753 1.7127 2.4323 C 0 0 0 0 0 0 1.6479 3.1157 2.4543 C 0 0 0 0 0 0 1.3463 3.8694 1.2962 C 0 0 0 0 0 0 1.3836 5.3350 1.2938 C 0 0 0 0 0 0 1.1128 6.0326 0.1628 C 0 0 0 0 0 0 0.7605 5.3735 -1.1138 C 0 0 0 0 0 0 0.5730 5.9903 -2.1679 O 0 0 0 0 0 0 1.1155 7.4962 0.1112 C 0 0 0 0 0 0 0.1945 8.2241 -0.2620 O 0 0 0 0 0 0 2.2646 8.0259 0.5598 N 0 0 0 0 0 0 2.4411 9.4034 0.5758 N 0 0 0 0 0 0 3.6940 9.9932 0.6448 C 0 0 0 0 0 0 4.8459 9.3069 0.7689 C 0 0 0 0 0 0 3.6957 11.4647 0.5279 C 0 0 0 0 0 0 4.2317 12.1096 -0.6106 C 0 0 0 0 0 0 4.2213 13.5203 -0.6746 C 0 0 0 0 0 0 4.7486 14.2035 -1.7937 C 0 0 0 0 0 0 4.7279 15.6105 -1.8390 C 0 0 0 0 0 0 4.1798 16.3373 -0.7667 C 0 0 0 0 0 0 3.6544 15.6534 0.3464 C 0 0 0 0 0 0 3.6648 14.2456 0.4124 C 0 0 0 0 0 0 3.1502 13.6292 1.4943 N 0 0 0 0 0 0 2.7023 10.7661 2.5831 H 0 0 0 0 0 0 3.1659 12.2883 1.5505 C 0 0 0 0 0 0 2.6404 11.7053 2.6618 O 0 0 0 0 0 0 4.7443 11.3633 -1.6400 O 0 0 0 0 0 0 1.6400 5.9012 2.4913 O 0 0 0 0 0 0 -3.0331 2.9695 -3.2838 H 0 0 0 0 0 0 -1.6849 3.8808 -4.1605 H 0 0 0 0 0 0 -1.4877 2.3126 -1.5354 H 0 0 0 0 0 0 0.5576 3.8871 -3.2341 H 0 0 0 0 0 0 0.9521 2.4162 -2.4802 H 0 0 0 0 0 0 0.6022 1.2387 -0.7777 H 0 0 0 0 0 0 1.1286 -0.0234 1.2327 H 0 0 0 0 0 0 1.8034 1.1439 3.3224 H 0 0 0 0 0 0 1.9310 3.6066 3.3741 H 0 0 0 0 0 0 3.0590 7.4653 0.8342 H 0 0 0 0 0 0 1.6352 9.9206 0.2212 H 0 0 0 0 0 0 5.7949 9.8260 0.8048 H 0 0 0 0 0 0 4.8850 8.2301 0.8398 H 0 0 0 0 0 0 5.1688 13.6456 -2.6183 H 0 0 0 0 0 0 5.1318 16.1310 -2.6973 H 0 0 0 0 0 0 4.1609 17.4175 -0.7972 H 0 0 0 0 0 0 3.2314 16.2055 1.1716 H 0 0 0 0 0 0 4.6255 10.4381 -1.4831 H 0 0 0 0 0 0 1.4559 6.8279 2.4397 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 31 2 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 32 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC02258830 > 44.0089 > 0.000106423 > 1 > ZINC02258830-646 $$$$ ZINC02259893 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -16.7077 4.9264 -5.4798 C 0 0 0 0 0 0 -16.9145 4.7931 -3.9686 C 0 0 0 0 0 0 -15.7153 4.3278 -3.3726 O 0 0 0 0 0 0 -15.6707 4.1345 -2.0410 C 0 0 0 0 0 0 -16.6235 4.3431 -1.2890 O 0 0 0 0 0 0 -14.3442 3.6404 -1.5660 C 0 0 0 0 0 0 -14.1558 3.3819 -0.1904 C 0 0 0 0 0 0 -12.9179 2.9148 0.2913 C 0 0 0 0 0 0 -11.8380 2.7050 -0.5914 C 0 0 0 0 0 0 -12.0249 2.9508 -1.9730 C 0 0 0 0 0 0 -13.2647 3.4171 -2.4527 C 0 0 0 0 0 0 -10.6259 2.2166 -0.0313 N 0 0 0 0 0 0 -9.3877 2.2501 -0.5517 C 0 0 0 0 0 0 -9.0779 2.7850 -1.6143 O 0 0 0 0 0 0 -8.2517 1.6501 0.2806 C 0 0 1 0 0 0 -8.6060 1.4625 1.2952 H 0 0 0 0 0 0 -7.7920 0.3255 -0.3576 C 0 0 0 0 0 0 -6.7972 0.5092 -1.5020 C 0 0 0 0 0 0 -6.5987 -0.3416 -2.3600 O 0 0 0 0 0 0 -6.0432 1.7189 -1.5182 N 0 0 0 0 0 0 -6.2004 2.7074 -0.6089 C 0 0 0 0 0 0 -5.3452 3.7572 -0.6799 N 0 0 0 0 0 0 -5.4312 5.0027 -0.0570 C 0 0 0 0 0 0 -4.3677 5.8057 -0.0323 N 0 0 0 0 0 0 -4.6879 7.0098 0.5956 C 0 0 0 0 0 0 -3.8223 8.0985 0.8253 C 0 0 0 0 0 0 -4.2728 9.2652 1.4742 C 0 0 0 0 0 0 -5.6094 9.3589 1.9055 C 0 0 0 0 0 0 -6.4983 8.2895 1.6901 C 0 0 0 0 0 0 -6.0375 7.1275 1.0429 C 0 0 0 0 0 0 -6.9221 5.6581 0.6448 S 0 0 0 0 0 0 -16.4462 3.9670 -5.9265 H 0 0 0 0 0 0 -17.6166 5.2833 -5.9645 H 0 0 0 0 0 0 -15.9092 5.6332 -5.7063 H 0 0 0 0 0 0 -17.7272 4.0955 -3.7602 H 0 0 0 0 0 0 -17.1917 5.7575 -3.5400 H 0 0 0 0 0 0 -14.9698 3.5414 0.5041 H 0 0 0 0 0 0 -12.8153 2.7277 1.3504 H 0 0 0 0 0 0 -11.2385 2.7823 -2.6932 H 0 0 0 0 0 0 -13.3764 3.5975 -3.5126 H 0 0 0 0 0 0 -10.7240 1.8232 0.8918 H 0 0 0 0 0 0 -8.6444 -0.2328 -0.7506 H 0 0 0 0 0 0 -7.3391 -0.3191 0.3961 H 0 0 0 0 0 0 -5.3755 1.8651 -2.2599 H 0 0 0 0 0 0 -4.5037 3.7353 -1.2404 H 0 0 0 0 0 0 -2.7957 8.0362 0.4958 H 0 0 0 0 0 0 -3.5930 10.0906 1.6398 H 0 0 0 0 0 0 -5.9511 10.2596 2.4010 H 0 0 0 0 0 0 -7.5259 8.3660 2.0172 H 0 0 0 0 0 0 -7.1486 2.6183 0.3478 N 0 3 0 0 0 0 -7.2922 3.3957 0.9810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 50 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 50 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02259893 > 15_R_50_13_17_16 > -15.4598 > 0.000124068 > 1 > 15_R_50_13_17_16 > 15_R_50_13_17_16 > ZINC02259893-647 $$$$ ZINC02265049 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 12.0691 -2.6889 0.0585 C 0 0 0 0 0 0 10.5656 -2.5410 -0.0495 C 0 0 0 0 0 0 9.7158 -3.3524 0.7280 C 0 0 0 0 0 0 8.3178 -3.2162 0.6238 C 0 0 0 0 0 0 7.7489 -2.2657 -0.2529 C 0 0 0 0 0 0 8.6095 -1.4631 -1.0359 C 0 0 0 0 0 0 10.0078 -1.5977 -0.9350 C 0 0 0 0 0 0 6.2847 -2.1281 -0.3685 C 0 0 0 0 0 0 5.4663 -3.1974 -0.3483 C 0 0 0 0 0 0 5.8369 -0.8188 -0.4435 N 0 0 0 0 0 0 4.4879 -0.4747 -0.4945 N 0 0 0 0 0 0 4.0866 0.7979 -0.4241 C 0 0 0 0 0 0 4.8806 1.7335 -0.3167 O 0 0 0 0 0 0 2.6010 0.9633 -0.4857 C 0 0 0 0 0 0 1.8755 2.1191 -0.3443 C 0 0 0 0 0 0 0.5603 1.6951 -0.4806 N 0 0 0 0 0 0 0.4965 0.3597 -0.6969 N 0 0 0 0 0 0 1.7083 -0.0935 -0.6984 N 0 0 0 0 0 0 -0.6282 2.4620 -0.4236 C 0 0 0 0 0 0 -1.8021 2.0605 0.2853 C 0 0 0 0 0 0 -2.7376 2.9636 0.1605 N 0 0 0 0 0 0 -2.1599 3.9663 -0.6352 O 0 0 0 0 0 0 -0.8424 3.6276 -0.9857 N 0 0 0 0 0 0 -2.0105 0.9006 1.0465 N 0 0 0 0 0 0 2.2730 3.5380 -0.0697 C 0 0 0 0 0 0 1.7740 3.9678 1.6207 S 0 0 0 0 0 0 1.8230 5.7270 1.6845 C 0 0 0 0 0 0 1.0276 6.4907 0.8068 C 0 0 0 0 0 0 1.0709 7.8976 0.8649 C 0 0 0 0 0 0 1.9062 8.5392 1.8011 C 0 0 0 0 0 0 2.6959 7.7737 2.6821 C 0 0 0 0 0 0 2.6525 6.3666 2.6253 C 0 0 0 0 0 0 12.4264 -3.4285 -0.6583 H 0 0 0 0 0 0 12.5693 -1.7418 -0.1460 H 0 0 0 0 0 0 12.3579 -3.0117 1.0591 H 0 0 0 0 0 0 10.1305 -4.0823 1.4081 H 0 0 0 0 0 0 7.6811 -3.8402 1.2333 H 0 0 0 0 0 0 8.1998 -0.7459 -1.7320 H 0 0 0 0 0 0 10.6483 -0.9766 -1.5444 H 0 0 0 0 0 0 5.8650 -4.1989 -0.2754 H 0 0 0 0 0 0 4.3926 -3.1093 -0.4072 H 0 0 0 0 0 0 6.4821 -0.0446 -0.3199 H 0 0 0 0 0 0 3.8185 -1.2246 -0.5924 H 0 0 0 0 0 0 -1.2380 0.2944 1.2819 H 0 0 0 0 0 0 -2.8402 0.8282 1.6155 H 0 0 0 0 0 0 3.3460 3.6931 -0.1717 H 0 0 0 0 0 0 1.8000 4.2102 -0.7847 H 0 0 0 0 0 0 0.3776 6.0032 0.0950 H 0 0 0 0 0 0 0.4602 8.4837 0.1935 H 0 0 0 0 0 0 1.9383 9.6186 1.8460 H 0 0 0 0 0 0 3.3342 8.2646 3.4024 H 0 0 0 0 0 0 3.2566 5.7782 3.3006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02265049 > 17.3498 > 8.38814e-05 > 1 > ZINC02265049-648 $$$$ ZINC02265117 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7547 1.6046 2.5714 C 0 0 0 0 0 0 0.0804 1.4035 1.3350 C 0 0 0 0 0 0 -0.4054 0.1259 1.3635 C 0 0 0 0 0 0 -0.0715 -0.4781 2.5395 O 0 0 0 0 0 0 0.6311 0.4339 3.2637 C 0 0 0 0 0 0 -1.2016 -0.6905 0.3969 C 0 0 0 0 0 0 -2.1589 -1.5635 1.0566 N 0 0 0 0 0 0 -2.0803 -2.8868 1.3234 C 0 0 0 0 0 0 -3.1881 -3.3570 1.9078 N 0 0 0 0 0 0 -4.0207 -2.2772 2.0782 N 0 0 0 0 0 0 -3.3619 -1.2389 1.5659 C 0 0 0 0 0 0 -3.9841 0.4127 1.5223 S 0 0 0 0 0 0 -5.4653 0.1939 2.5710 C 0 0 0 0 0 0 -6.2300 1.4823 2.8774 C 0 0 0 0 0 0 -7.2984 1.4110 3.4795 O 0 0 0 0 0 0 -5.6573 2.6306 2.4752 N 0 0 0 0 0 0 -6.1019 3.9723 2.6184 C 0 0 0 0 0 0 -7.4414 4.3305 2.9019 C 0 0 0 0 0 0 -7.8079 5.6863 3.0135 C 0 0 0 0 0 0 -6.8433 6.7060 2.8477 C 0 0 0 0 0 0 -5.5151 6.3475 2.5374 C 0 0 0 0 0 0 -5.1472 4.9926 2.4249 C 0 0 0 0 0 0 -7.2190 8.1548 2.9532 C 0 0 0 0 0 0 -6.6440 9.0264 2.3127 O 0 0 0 0 0 0 -8.1614 8.4508 3.8386 N 0 0 0 0 0 0 -0.9550 -3.7566 0.9826 C 0 0 0 0 0 0 0.3947 -3.5120 1.0467 C 0 0 0 0 0 0 1.1860 -4.6184 0.6168 C 0 0 0 0 0 0 0.4297 -5.6946 0.2323 C 0 0 0 0 0 0 -1.2757 -5.3715 0.3981 S 0 0 0 0 0 0 1.2644 2.4940 2.9135 H 0 0 0 0 0 0 -0.0378 2.1096 0.5256 H 0 0 0 0 0 0 0.9639 0.0959 4.2352 H 0 0 0 0 0 0 -1.7461 -0.0344 -0.2827 H 0 0 0 0 0 0 -0.5399 -1.2838 -0.2325 H 0 0 0 0 0 0 -6.1476 -0.5063 2.0876 H 0 0 0 0 0 0 -5.1702 -0.2530 3.5210 H 0 0 0 0 0 0 -4.7559 2.5006 2.0393 H 0 0 0 0 0 0 -8.2101 3.5822 3.0246 H 0 0 0 0 0 0 -8.8406 5.9314 3.2117 H 0 0 0 0 0 0 -4.7740 7.1202 2.3862 H 0 0 0 0 0 0 -4.1212 4.7476 2.1917 H 0 0 0 0 0 0 -8.5665 7.7196 4.3978 H 0 0 0 0 0 0 -8.4127 9.4184 3.9545 H 0 0 0 0 0 0 0.8399 -2.5908 1.3923 H 0 0 0 0 0 0 2.2665 -4.5868 0.6101 H 0 0 0 0 0 0 0.7619 -6.6581 -0.1282 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC02265117 > -37.6004 > 0.000162251 > 1 > ZINC02265117-649 $$$$ ZINC02265260 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.0124 -6.6948 0.7373 C 0 0 0 0 0 0 -0.5602 -5.8812 1.7340 C 0 0 0 0 0 0 -0.2515 -4.5075 1.7861 C 0 0 0 0 0 0 0.6264 -3.9394 0.8386 C 0 0 0 0 0 0 1.2040 -4.7609 -0.1534 C 0 0 0 0 0 0 0.8955 -6.1345 -0.2058 C 0 0 0 0 0 0 0.9689 -2.4619 0.9152 C 0 0 0 0 0 0 1.3651 -1.9336 -0.3446 O 0 0 0 0 0 0 1.7112 -0.6025 -0.4188 C 0 0 0 0 0 0 2.0841 -0.1116 -1.6844 C 0 0 0 0 0 0 2.4551 1.2350 -1.8601 C 0 0 0 0 0 0 2.4530 2.1242 -0.7600 C 0 0 0 0 0 0 2.0894 1.6336 0.5112 C 0 0 0 0 0 0 1.7184 0.2860 0.6839 C 0 0 0 0 0 0 2.8286 3.4924 -0.8454 N 0 0 0 0 0 0 2.9560 4.2892 -1.9213 C 0 0 0 0 0 0 2.7469 3.9380 -3.0791 O 0 0 0 0 0 0 3.3903 5.7300 -1.6530 C 0 0 0 0 0 0 3.1521 6.2907 0.0698 S 0 0 0 0 0 0 3.7293 7.9479 -0.1063 C 0 0 0 0 0 0 4.3054 8.4698 -1.1895 N 0 0 0 0 0 0 4.5779 9.7960 -0.8735 N 0 0 0 0 0 0 4.1592 9.9930 0.3851 C 0 0 0 0 0 0 3.6252 8.8562 0.8724 N 0 0 0 0 0 0 3.0215 8.6465 2.1357 N 0 0 0 0 0 0 4.2717 11.2831 1.0705 C 0 0 0 0 0 0 4.0598 12.4781 0.3466 C 0 0 0 0 0 0 4.1596 13.7294 0.9874 C 0 0 0 0 0 0 4.4751 13.7959 2.3570 C 0 0 0 0 0 0 4.6936 12.6117 3.0851 C 0 0 0 0 0 0 4.5940 11.3599 2.4449 C 0 0 0 0 0 0 4.5697 14.9966 2.9733 F 0 0 0 0 0 0 -0.2243 -7.7483 0.6965 H 0 0 0 0 0 0 -1.2360 -6.3113 2.4591 H 0 0 0 0 0 0 -0.6925 -3.8901 2.5550 H 0 0 0 0 0 0 1.8844 -4.3374 -0.8785 H 0 0 0 0 0 0 1.3374 -6.7572 -0.9701 H 0 0 0 0 0 0 1.7739 -2.3434 1.6420 H 0 0 0 0 0 0 0.0963 -1.9194 1.2830 H 0 0 0 0 0 0 2.0872 -0.7789 -2.5338 H 0 0 0 0 0 0 2.7429 1.5565 -2.8495 H 0 0 0 0 0 0 2.0859 2.2889 1.3697 H 0 0 0 0 0 0 1.4441 -0.0408 1.6747 H 0 0 0 0 0 0 2.9754 3.9712 0.0306 H 0 0 0 0 0 0 4.4430 5.8222 -1.9226 H 0 0 0 0 0 0 2.8323 6.3868 -2.3219 H 0 0 0 0 0 0 2.1243 9.1105 2.1138 H 0 0 0 0 0 0 2.8419 7.6538 2.2077 H 0 0 0 0 0 0 3.8215 12.4345 -0.7071 H 0 0 0 0 0 0 3.9972 14.6406 0.4308 H 0 0 0 0 0 0 4.9412 12.6689 4.1348 H 0 0 0 0 0 0 4.7760 10.4598 3.0134 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02265260 > 25.0266 > 6.22379e-05 > 1 > ZINC02265260-650 $$$$ ZINC02267663 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.1224 11.5189 -1.8085 C 0 0 0 0 0 0 5.6727 11.1677 -0.5886 C 0 0 0 0 0 0 5.8617 12.0358 0.5891 C 0 0 0 0 0 0 6.1892 11.4800 1.8460 C 0 0 0 0 0 0 6.3817 12.3079 2.9699 C 0 0 0 0 0 0 6.2550 13.7117 2.8621 C 0 0 0 0 0 0 5.9340 14.2671 1.6024 C 0 0 0 0 0 0 5.7429 13.4385 0.4788 C 0 0 0 0 0 0 6.4564 14.5803 4.0406 N 0 3 0 0 0 0 6.3407 15.7928 3.8929 O 0 0 0 0 0 0 6.7295 14.0482 5.1120 O 0 5 0 0 0 0 4.9566 10.0078 -0.3370 N 0 0 0 0 0 0 4.6094 9.0963 -1.3268 N 0 0 0 0 0 0 3.7114 8.1379 -1.0758 C 0 0 0 0 0 0 3.1678 8.0195 0.0260 O 0 0 0 0 0 0 3.3743 7.1674 -2.2080 C 0 0 0 0 0 0 1.8632 6.8421 -2.3040 C 0 0 1 0 0 0 1.3087 7.7818 -2.3101 H 0 0 0 0 0 0 1.5174 6.1590 -3.6356 C 0 0 0 0 0 0 1.9544 6.5821 -4.7009 O 0 0 0 0 0 0 0.7061 5.0837 -3.5558 N 0 0 0 0 0 0 0.1430 4.5037 -2.4220 N 0 0 0 0 0 0 0.5079 5.0226 -1.2850 C 0 0 0 0 0 0 1.3894 6.0855 -1.1458 N 0 0 0 0 0 0 -0.0029 4.4948 0.0543 C 0 0 0 0 0 0 -0.9766 3.3283 -0.0536 C 0 0 0 0 0 0 -0.4983 2.0001 -0.0453 C 0 0 0 0 0 0 -1.3999 0.9216 -0.1341 C 0 0 0 0 0 0 -2.7835 1.1653 -0.2297 C 0 0 0 0 0 0 -3.2654 2.4885 -0.2376 C 0 0 0 0 0 0 -2.3647 3.5676 -0.1487 C 0 0 0 0 0 0 6.6657 12.4413 -1.9558 H 0 0 0 0 0 0 5.9694 10.9074 -2.6839 H 0 0 0 0 0 0 6.3093 10.4114 1.9533 H 0 0 0 0 0 0 6.6334 11.8603 3.9207 H 0 0 0 0 0 0 5.8320 15.3375 1.4946 H 0 0 0 0 0 0 5.4910 13.8886 -0.4706 H 0 0 0 0 0 0 4.4959 9.8687 0.5573 H 0 0 0 0 0 0 5.0726 9.2097 -2.2163 H 0 0 0 0 0 0 3.9477 6.2508 -2.0666 H 0 0 0 0 0 0 3.7225 7.6024 -3.1464 H 0 0 0 0 0 0 0.4516 4.6348 -4.4222 H 0 0 0 0 0 0 1.6737 6.4783 -0.2550 H 0 0 0 0 0 0 -0.4899 5.3071 0.5948 H 0 0 0 0 0 0 0.8476 4.1850 0.6626 H 0 0 0 0 0 0 0.5620 1.8039 0.0218 H 0 0 0 0 0 0 -1.0292 -0.0930 -0.1320 H 0 0 0 0 0 0 -3.4745 0.3380 -0.3003 H 0 0 0 0 0 0 -4.3263 2.6763 -0.3148 H 0 0 0 0 0 0 -2.7429 4.5795 -0.1614 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC02267663 > 17_S_24_19_16_18 > 9.32128 > 0.000104432 > 1 > 17_S_24_19_16_18 > 17_S_24_19_16_18 > ZINC02267663-651 $$$$ ZINC02274943 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.4207 -6.7448 -0.2233 C 0 0 0 0 0 0 -4.0012 -6.7498 0.3559 C 0 0 0 0 0 0 -3.1598 -5.5644 -0.1393 C 0 0 0 0 0 0 -1.7377 -5.5672 0.4395 C 0 0 0 0 0 0 -0.9197 -4.3907 -0.0585 C 0 0 0 0 0 0 -0.9219 -3.1752 0.6529 C 0 0 0 0 0 0 -0.1701 -2.0805 0.1851 C 0 0 0 0 0 0 0.5900 -2.1815 -1.0034 C 0 0 0 0 0 0 0.5904 -3.4096 -1.7099 C 0 0 0 0 0 0 -0.1619 -4.5039 -1.2404 C 0 0 0 0 0 0 1.3798 -1.0023 -1.4578 C 0 0 0 0 0 0 1.5482 -0.0047 -0.7503 O 0 0 0 0 0 0 2.0468 -1.0861 -2.8444 C 0 0 0 0 0 0 2.5695 0.5152 -3.5699 S 0 0 0 0 0 0 3.3498 1.4711 -2.3084 C 0 0 0 0 0 0 2.7728 2.6088 -1.6983 C 0 0 0 0 0 0 3.4794 3.2455 -0.6432 C 0 0 0 0 0 0 4.7490 2.7200 -0.2605 C 0 0 0 0 0 0 5.2808 1.5863 -0.9374 C 0 0 0 0 0 0 6.4763 1.0281 -0.6513 N 0 0 0 0 0 0 5.5048 3.3393 0.8260 C 0 0 0 0 0 0 6.1139 3.8168 1.6814 N 0 0 0 0 0 0 2.9069 4.4243 0.0458 C 0 0 0 0 0 0 1.9786 4.2618 1.0995 C 0 0 0 0 0 0 1.4332 5.3821 1.7568 C 0 0 0 0 0 0 1.8140 6.6797 1.3657 C 0 0 0 0 0 0 2.7356 6.8527 0.3183 C 0 0 0 0 0 0 3.2776 5.7323 -0.3393 C 0 0 0 0 0 0 1.3005 7.7758 1.9885 O 0 0 0 0 0 0 1.4647 3.0986 -2.1282 C 0 0 0 0 0 0 0.4310 3.4890 -2.4657 N 0 0 0 0 0 0 -5.9943 -7.5960 0.1451 H 0 0 0 0 0 0 -5.9593 -5.8385 0.0555 H 0 0 0 0 0 0 -5.4049 -6.8037 -1.3121 H 0 0 0 0 0 0 -3.5094 -7.6867 0.0905 H 0 0 0 0 0 0 -4.0589 -6.7305 1.4451 H 0 0 0 0 0 0 -3.6565 -4.6301 0.1262 H 0 0 0 0 0 0 -3.1074 -5.5858 -1.2287 H 0 0 0 0 0 0 -1.2278 -6.4951 0.1764 H 0 0 0 0 0 0 -1.7769 -5.5402 1.5294 H 0 0 0 0 0 0 -1.5057 -3.0779 1.5576 H 0 0 0 0 0 0 -0.1904 -1.1567 0.7466 H 0 0 0 0 0 0 1.1596 -3.5459 -2.6170 H 0 0 0 0 0 0 -0.1603 -5.4338 -1.7922 H 0 0 0 0 0 0 1.3533 -1.5500 -3.5458 H 0 0 0 0 0 0 2.9140 -1.7408 -2.7664 H 0 0 0 0 0 0 6.8557 0.2299 -1.1418 H 0 0 0 0 0 0 7.0768 1.3939 0.0808 H 0 0 0 0 0 0 1.6696 3.2737 1.4112 H 0 0 0 0 0 0 0.7227 5.2371 2.5584 H 0 0 0 0 0 0 3.0229 7.8515 0.0194 H 0 0 0 0 0 0 3.9801 5.8944 -1.1441 H 0 0 0 0 0 0 0.6588 7.5954 2.6592 H 0 0 0 0 0 0 4.5613 1.0163 -1.9278 N 0 3 0 0 0 0 4.9123 0.2019 -2.4352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 54 2 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 3 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02274943 > 39.9208 > 8.18255e-05 > 1 > ZINC02274943-652 $$$$ ZINC02275295 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -6.6885 14.6373 1.7392 C 0 0 0 0 0 0 -7.3814 13.4147 1.5362 O 0 0 0 0 0 0 -6.6399 12.2753 1.3143 C 0 0 0 0 0 0 -7.3541 11.0815 1.0983 C 0 0 0 0 0 0 -6.6824 9.8669 0.8630 C 0 0 0 0 0 0 -5.2685 9.8285 0.8337 C 0 0 0 0 0 0 -4.5495 11.0206 1.0605 C 0 0 0 0 0 0 -5.2246 12.2341 1.2950 C 0 0 0 0 0 0 -4.5159 8.6416 0.6226 N 0 0 0 0 0 0 -4.9069 7.4618 0.1120 C 0 0 0 0 0 0 -6.0106 7.2333 -0.3782 O 0 0 0 0 0 0 -3.8292 6.4159 0.0715 C 0 0 0 0 0 0 -3.7680 5.5156 -1.0148 C 0 0 0 0 0 0 -2.7713 4.5213 -1.0650 C 0 0 0 0 0 0 -1.8317 4.4061 -0.0188 C 0 0 0 0 0 0 -1.8968 5.2935 1.0760 C 0 0 0 0 0 0 -2.8925 6.2894 1.1246 C 0 0 0 0 0 0 -0.8312 3.4071 -0.0654 N 0 0 0 0 0 0 -1.0276 2.0266 -0.2346 C 0 0 0 0 0 0 0.1684 1.3499 -0.2428 C 0 0 0 0 0 0 1.1476 2.3612 -0.0613 C 0 0 0 0 0 0 0.5408 3.6364 0.0531 C 0 0 0 0 0 0 1.2131 4.8101 0.2351 N 0 0 0 0 0 0 2.5593 4.6634 0.3006 C 0 0 0 0 0 0 3.3636 5.8073 0.4854 C 0 0 0 0 0 0 4.7649 5.7109 0.5610 C 0 0 0 0 0 0 5.3838 4.4546 0.4513 C 0 0 0 0 0 0 4.5974 3.3030 0.2664 C 0 0 0 0 0 0 3.1912 3.3801 0.1880 C 0 0 0 0 0 0 2.4801 2.2364 0.0085 N 0 0 0 0 0 0 0.4034 -0.0800 -0.3934 C 0 0 0 0 0 0 0.5853 -1.2181 -0.5134 N 0 0 0 0 0 0 -2.2906 1.4389 -0.3603 N 0 0 0 0 0 0 -7.4112 15.4392 1.8896 H 0 0 0 0 0 0 -6.0552 14.5940 2.6263 H 0 0 0 0 0 0 -6.0807 14.8999 0.8722 H 0 0 0 0 0 0 -8.4340 11.0978 1.1148 H 0 0 0 0 0 0 -7.2770 8.9781 0.7139 H 0 0 0 0 0 0 -3.4695 11.0199 1.0507 H 0 0 0 0 0 0 -4.6326 13.1213 1.4578 H 0 0 0 0 0 0 -3.5368 8.6893 0.8500 H 0 0 0 0 0 0 -4.4893 5.5923 -1.8173 H 0 0 0 0 0 0 -2.7289 3.8462 -1.9080 H 0 0 0 0 0 0 -1.1819 5.2075 1.8820 H 0 0 0 0 0 0 -2.9352 6.9427 1.9841 H 0 0 0 0 0 0 2.8930 6.7757 0.5696 H 0 0 0 0 0 0 5.3621 6.6004 0.7024 H 0 0 0 0 0 0 6.4598 4.3711 0.5079 H 0 0 0 0 0 0 5.0786 2.3395 0.1822 H 0 0 0 0 0 0 -2.4401 0.4431 -0.4661 H 0 0 0 0 0 0 -3.1514 1.9672 -0.2957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 31 32 3 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02275295 > 82.8534 > 8.21857e-05 > 1 > ZINC02275295-653 $$$$ ZINC02278572 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.7220 1.1621 -12.3153 C 0 0 0 0 0 0 -3.3003 1.6822 -12.0859 C 0 0 0 0 0 0 -2.9732 1.5528 -10.7134 O 0 0 0 0 0 0 -1.7639 1.9571 -10.2796 C 0 0 0 0 0 0 -0.9011 2.4345 -11.0188 O 0 0 0 0 0 0 -1.5753 1.7641 -8.8119 C 0 0 0 0 0 0 -0.3582 2.1602 -8.2126 C 0 0 0 0 0 0 -0.1509 1.9971 -6.8288 C 0 0 0 0 0 0 -1.1644 1.4491 -6.0171 C 0 0 0 0 0 0 -2.3738 1.0268 -6.6131 C 0 0 0 0 0 0 -2.5811 1.1919 -7.9966 C 0 0 0 0 0 0 -0.8891 1.2540 -4.6367 N 0 0 0 0 0 0 -1.6541 1.5761 -3.5604 C 0 0 0 0 0 0 -3.1040 2.4090 -3.5739 S 0 0 0 0 0 0 -1.0297 1.1343 -2.4400 N 0 0 0 0 0 0 -1.5383 1.3211 -1.0811 C 0 0 0 0 0 0 -0.5870 0.7053 -0.0467 C 0 0 0 0 0 0 -1.0975 0.8871 1.3694 C 0 0 0 0 0 0 -0.7532 2.0443 2.1022 C 0 0 0 0 0 0 -1.2308 2.2168 3.4170 C 0 0 0 0 0 0 -2.0561 1.2317 3.9926 C 0 0 0 0 0 0 -2.4027 0.0748 3.2698 C 0 0 0 0 0 0 -1.9246 -0.0965 1.9551 C 0 0 0 0 0 0 -2.6499 1.4250 5.6709 S 0 0 0 0 0 0 -1.9002 2.5114 6.3149 O 0 0 0 0 0 0 -4.1175 1.3969 5.6803 O 0 0 0 0 0 0 -2.1316 -0.0085 6.4220 N 0 0 0 0 0 0 -4.8058 0.1124 -12.0329 H 0 0 0 0 0 0 -5.4454 1.7276 -11.7275 H 0 0 0 0 0 0 -5.0022 1.2499 -13.3649 H 0 0 0 0 0 0 -3.2291 2.7286 -12.3866 H 0 0 0 0 0 0 -2.5898 1.1170 -12.6910 H 0 0 0 0 0 0 0.4251 2.5961 -8.8172 H 0 0 0 0 0 0 0.7884 2.3103 -6.3969 H 0 0 0 0 0 0 -3.1532 0.5787 -6.0135 H 0 0 0 0 0 0 -3.5226 0.8724 -8.4196 H 0 0 0 0 0 0 0.0394 0.9186 -4.4457 H 0 0 0 0 0 0 -0.1674 0.6240 -2.5345 H 0 0 0 0 0 0 -2.5254 0.8630 -0.9955 H 0 0 0 0 0 0 -1.6625 2.3870 -0.8814 H 0 0 0 0 0 0 -0.4559 -0.3602 -0.2413 H 0 0 0 0 0 0 0.4021 1.1588 -0.1261 H 0 0 0 0 0 0 -0.1262 2.8055 1.6599 H 0 0 0 0 0 0 -0.9729 3.0992 3.9849 H 0 0 0 0 0 0 -3.0372 -0.6680 3.7317 H 0 0 0 0 0 0 -2.1995 -0.9822 1.4001 H 0 0 0 0 0 0 -1.1311 0.0609 6.5919 H 0 0 0 0 0 0 -2.6382 -0.1024 7.2993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02278572 > -13.9257 > 9.32056e-05 > 1 > ZINC02278572-654 $$$$ ZINC02279601 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.3499 -1.3958 -0.3184 C 0 0 0 0 0 0 6.8389 -1.2670 -0.1184 C 0 0 0 0 0 0 6.4817 0.0974 -0.2821 O 0 0 0 0 0 0 5.1568 0.4488 -0.1432 C 0 0 0 0 0 0 4.8372 1.8095 -0.3094 C 0 0 0 0 0 0 3.5089 2.2602 -0.1855 C 0 0 0 0 0 0 2.4641 1.3555 0.1090 C 0 0 0 0 0 0 2.7846 -0.0103 0.2757 C 0 0 0 0 0 0 4.1136 -0.4622 0.1521 C 0 0 0 0 0 0 1.0729 1.8205 0.2389 C 0 0 0 0 0 0 -0.0568 1.0789 0.4944 C 0 0 0 0 0 0 -1.5018 2.0492 0.5646 S 0 0 0 0 0 0 -0.5252 3.4771 0.2387 C 0 0 0 0 0 0 0.7701 3.1819 0.0984 N 0 0 0 0 0 0 -1.0729 4.8331 0.1330 C 0 0 0 0 0 0 -2.3848 5.1198 0.2777 C 0 0 0 0 0 0 -2.9675 6.3830 0.1968 N 0 0 0 0 0 0 -4.2782 6.6949 0.1224 C 0 0 0 0 0 0 -5.2971 5.7211 -0.0230 C 0 0 0 0 0 0 -6.6496 6.1110 -0.1010 C 0 0 0 0 0 0 -6.9877 7.4750 -0.0332 C 0 0 0 0 0 0 -5.9855 8.4526 0.1006 C 0 0 0 0 0 0 -4.6341 8.0605 0.1777 C 0 0 0 0 0 0 -8.7005 7.9847 -0.1518 S 0 0 0 0 0 0 -9.4943 6.8507 -0.6419 O 0 0 0 0 0 0 -9.0778 8.7166 1.0633 O 0 0 0 0 0 0 -8.6704 9.1191 -1.4164 N 0 0 0 0 0 0 -0.1089 5.8523 -0.1391 C 0 0 0 0 0 0 0.5967 6.7472 -0.3536 N 0 0 0 0 0 0 8.6734 -2.4301 -0.2020 H 0 0 0 0 0 0 8.6405 -1.0626 -1.3148 H 0 0 0 0 0 0 8.8918 -0.7902 0.4083 H 0 0 0 0 0 0 6.5703 -1.6140 0.8806 H 0 0 0 0 0 0 6.3180 -1.8875 -0.8493 H 0 0 0 0 0 0 5.6220 2.5166 -0.5348 H 0 0 0 0 0 0 3.2995 3.3117 -0.3195 H 0 0 0 0 0 0 2.0132 -0.7294 0.5020 H 0 0 0 0 0 0 4.3064 -1.5149 0.2889 H 0 0 0 0 0 0 -0.1303 0.0139 0.6466 H 0 0 0 0 0 0 -3.0836 4.3267 0.4901 H 0 0 0 0 0 0 -2.3430 7.1802 0.1530 H 0 0 0 0 0 0 -5.0702 4.6687 -0.0882 H 0 0 0 0 0 0 -7.4285 5.3707 -0.2131 H 0 0 0 0 0 0 -6.2643 9.4955 0.1461 H 0 0 0 0 0 0 -3.8751 8.8221 0.2848 H 0 0 0 0 0 0 -8.5993 8.6187 -2.2993 H 0 0 0 0 0 0 -9.5352 9.6544 -1.3786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 3 0 0 0 M END > ZINC02279601 > 9.73146 > 7.31558e-05 > 1 > ZINC02279601-655 $$$$ ZINC02280955 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 7.2486 -0.1256 1.1523 C 0 0 0 0 0 0 6.6074 0.0531 -0.2278 C 0 0 0 0 0 0 5.1733 0.5353 -0.1285 C 0 0 0 0 0 0 4.8886 1.9149 -0.1133 C 0 0 0 0 0 0 3.5565 2.3618 -0.0168 C 0 0 0 0 0 0 2.4876 1.4395 0.0676 C 0 0 0 0 0 0 2.7850 0.0574 0.0541 C 0 0 0 0 0 0 4.1165 -0.3924 -0.0425 C 0 0 0 0 0 0 1.0941 1.9039 0.1699 C 0 0 0 0 0 0 -0.0511 1.1520 0.2921 C 0 0 0 0 0 0 -1.4935 2.1246 0.3807 S 0 0 0 0 0 0 -0.4945 3.5679 0.2483 C 0 0 0 0 0 0 0.8050 3.2755 0.1477 N 0 0 0 0 0 0 -1.0296 4.9330 0.2469 C 0 0 0 0 0 0 -2.3468 5.2167 0.3403 C 0 0 0 0 0 0 -2.9189 6.4872 0.3528 N 0 0 0 0 0 0 -4.2215 6.8175 0.2314 C 0 0 0 0 0 0 -5.2327 5.8733 -0.0744 C 0 0 0 0 0 0 -6.5760 6.2830 -0.1937 C 0 0 0 0 0 0 -6.9138 7.6354 -0.0073 C 0 0 0 0 0 0 -5.9187 8.5855 0.2871 C 0 0 0 0 0 0 -4.5759 8.1737 0.4049 C 0 0 0 0 0 0 -8.6224 8.1429 -0.1810 S 0 0 0 0 0 0 -9.4547 7.3889 0.7642 O 0 0 0 0 0 0 -8.6729 9.6089 -0.2479 O 0 0 0 0 0 0 -9.0235 7.5873 -1.7356 N 0 0 0 0 0 0 -0.0468 5.9649 0.1386 C 0 0 0 0 0 0 0.6738 6.8701 0.0600 N 0 0 0 0 0 0 6.7013 -0.8564 1.7483 H 0 0 0 0 0 0 8.2784 -0.4713 1.0626 H 0 0 0 0 0 0 7.2589 0.8145 1.7047 H 0 0 0 0 0 0 6.6336 -0.8895 -0.7760 H 0 0 0 0 0 0 7.1863 0.7649 -0.8179 H 0 0 0 0 0 0 5.6895 2.6377 -0.1735 H 0 0 0 0 0 0 3.3611 3.4245 -0.0068 H 0 0 0 0 0 0 1.9949 -0.6741 0.1178 H 0 0 0 0 0 0 4.3238 -1.4528 -0.0483 H 0 0 0 0 0 0 -0.1361 0.0781 0.3370 H 0 0 0 0 0 0 -3.0601 4.4131 0.4288 H 0 0 0 0 0 0 -2.2899 7.2786 0.4276 H 0 0 0 0 0 0 -5.0061 4.8309 -0.2330 H 0 0 0 0 0 0 -7.3540 5.5705 -0.4270 H 0 0 0 0 0 0 -6.1895 9.6226 0.4231 H 0 0 0 0 0 0 -3.8220 8.9128 0.6350 H 0 0 0 0 0 0 -10.0377 7.5952 -1.8196 H 0 0 0 0 0 0 -8.6047 8.2119 -2.4209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 3 0 0 0 M END > ZINC02280955 > 9.04106 > 0.000120047 > 1 > ZINC02280955-656 $$$$ ZINC02284709 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.5364 3.8805 -0.1305 C 0 0 0 0 0 0 -1.1950 3.1906 -0.0205 C 0 0 0 0 0 0 -1.1045 1.7914 0.0735 C 0 0 0 0 0 0 0.1695 1.2085 0.1684 C 0 0 0 0 0 0 1.2988 2.0451 0.1648 C 0 0 0 0 0 0 1.1158 3.4402 0.0647 C 0 0 0 0 0 0 -0.1150 3.9920 -0.0260 N 0 0 0 0 0 0 2.3032 4.3185 0.0601 C 0 0 0 0 0 0 2.2331 5.6007 -0.0396 N 0 0 0 0 0 0 3.3984 6.2970 -0.0288 N 0 0 0 0 0 0 3.4814 7.6279 -0.2005 C 0 0 0 0 0 0 2.4916 8.3447 -0.3696 O 0 0 0 0 0 0 4.8858 8.2611 -0.1799 C 0 0 1 0 0 0 5.3739 7.9549 0.7436 H 0 0 0 0 0 0 5.7081 7.8130 -1.3813 C 0 0 0 0 0 0 6.5010 6.5468 -1.3637 C 0 0 0 0 0 0 6.6524 5.7471 -0.2019 C 0 0 0 0 0 0 7.3936 4.5504 -0.2451 C 0 0 0 0 0 0 8.0009 4.1373 -1.4441 C 0 0 0 0 0 0 7.8780 4.9297 -2.5997 C 0 0 0 0 0 0 7.1389 6.1323 -2.5627 C 0 0 0 0 0 0 7.0341 6.9971 -3.7874 C 0 0 0 0 0 0 7.5506 6.6899 -4.8579 O 0 0 0 0 0 0 6.3330 8.1308 -3.6115 N 0 0 0 0 0 0 6.2420 8.7544 -4.4000 H 0 0 0 0 0 0 5.6740 8.5260 -2.4665 N 0 0 0 0 0 0 4.7332 9.7135 -0.1145 N 0 0 0 0 0 0 5.3153 10.5231 0.7705 C 0 0 0 0 0 0 6.2041 10.1499 1.5343 O 0 0 0 0 0 0 4.8613 11.9530 0.7310 C 0 0 0 0 0 0 3.5184 12.2833 0.4293 C 0 0 0 0 0 0 3.1046 13.6300 0.4100 C 0 0 0 0 0 0 4.0249 14.6552 0.7005 C 0 0 0 0 0 0 5.3583 14.3336 1.0179 C 0 0 0 0 0 0 5.7726 12.9872 1.0378 C 0 0 0 0 0 0 -2.8514 3.9211 -1.1729 H 0 0 0 0 0 0 -3.2947 3.3469 0.4421 H 0 0 0 0 0 0 -2.4802 4.9011 0.2501 H 0 0 0 0 0 0 -1.9923 1.1758 0.0718 H 0 0 0 0 0 0 0.2786 0.1363 0.2422 H 0 0 0 0 0 0 2.2865 1.6149 0.2361 H 0 0 0 0 0 0 3.2772 3.8349 0.1444 H 0 0 0 0 0 0 4.2367 5.7490 0.0818 H 0 0 0 0 0 0 6.2268 6.0298 0.7479 H 0 0 0 0 0 0 7.5082 3.9510 0.6472 H 0 0 0 0 0 0 8.5747 3.2215 -1.4763 H 0 0 0 0 0 0 8.3600 4.6202 -3.5174 H 0 0 0 0 0 0 3.9929 10.0889 -0.6885 H 0 0 0 0 0 0 2.7927 11.5087 0.2224 H 0 0 0 0 0 0 2.0781 13.8756 0.1782 H 0 0 0 0 0 0 3.7062 15.6875 0.6879 H 0 0 0 0 0 0 6.0637 15.1184 1.2501 H 0 0 0 0 0 0 6.7958 12.7438 1.2889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC02284709 > 13_R_27_11_15_14 > -8.05255 > 0.000108575 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC02284709-657 $$$$ ZINC02284709 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.5047 3.6485 0.4056 C 0 0 0 0 0 0 -1.1744 3.0212 0.0528 C 0 0 0 0 0 0 -1.0772 1.6553 -0.2631 C 0 0 0 0 0 0 0.1848 1.1326 -0.5888 C 0 0 0 0 0 0 1.2957 1.9936 -0.5861 C 0 0 0 0 0 0 1.1064 3.3529 -0.2598 C 0 0 0 0 0 0 -0.1124 3.8459 0.0551 N 0 0 0 0 0 0 2.2740 4.2572 -0.2583 C 0 0 0 0 0 0 2.1902 5.5191 -0.0150 N 0 0 0 0 0 0 3.3413 6.2390 -0.0297 N 0 0 0 0 0 0 3.3968 7.5803 0.0728 C 0 0 0 0 0 0 2.3886 8.2809 0.1878 O 0 0 0 0 0 0 4.7910 8.2430 0.0871 C 0 0 1 0 0 0 5.2702 7.9612 1.0229 H 0 0 0 0 0 0 5.5493 7.7152 -1.1058 C 0 0 0 0 0 0 6.3957 6.5713 -1.0896 C 0 0 0 0 0 0 6.6510 5.8066 0.0795 C 0 0 0 0 0 0 7.4876 4.6741 0.0193 C 0 0 0 0 0 0 8.0676 4.2837 -1.2018 C 0 0 0 0 0 0 7.8228 5.0326 -2.3687 C 0 0 0 0 0 0 6.9948 6.1794 -2.3145 C 0 0 0 0 0 0 6.7231 6.9618 -3.4602 C 0 0 0 0 0 0 7.3106 6.6668 -4.6533 O 0 0 0 0 0 0 5.9066 8.0317 -3.4130 N 0 0 0 0 0 0 8.2089 6.4128 -4.5311 H 0 0 0 0 0 0 5.3313 8.3952 -2.2644 N 0 0 0 0 0 0 4.6725 9.6977 0.0282 N 0 0 0 0 0 0 5.2475 10.5529 0.8711 C 0 0 0 0 0 0 6.0495 10.2015 1.7356 O 0 0 0 0 0 0 4.9094 11.9992 0.6558 C 0 0 0 0 0 0 3.6213 12.3889 0.2176 C 0 0 0 0 0 0 3.3145 13.7519 0.0343 C 0 0 0 0 0 0 4.2875 14.7354 0.2960 C 0 0 0 0 0 0 5.5658 14.3567 0.7482 C 0 0 0 0 0 0 5.8729 12.9940 0.9320 C 0 0 0 0 0 0 -3.0204 3.9646 -0.5008 H 0 0 0 0 0 0 -3.1387 2.9401 0.9382 H 0 0 0 0 0 0 -2.3645 4.5232 1.0419 H 0 0 0 0 0 0 -1.9513 1.0205 -0.2590 H 0 0 0 0 0 0 0.2984 0.0877 -0.8379 H 0 0 0 0 0 0 2.2735 1.6105 -0.8365 H 0 0 0 0 0 0 3.2449 3.8129 -0.4807 H 0 0 0 0 0 0 4.1906 5.7112 -0.1637 H 0 0 0 0 0 0 6.2518 6.0770 1.0454 H 0 0 0 0 0 0 7.6918 4.1018 0.9147 H 0 0 0 0 0 0 8.7024 3.4085 -1.2403 H 0 0 0 0 0 0 8.2566 4.7073 -3.3019 H 0 0 0 0 0 0 4.0519 10.0526 -0.6828 H 0 0 0 0 0 0 2.8558 11.6488 0.0294 H 0 0 0 0 0 0 2.3298 14.0424 -0.3025 H 0 0 0 0 0 0 4.0509 15.7803 0.1564 H 0 0 0 0 0 0 6.3110 15.1105 0.9572 H 0 0 0 0 0 0 6.8538 12.7076 1.2852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC02284709 > 13_R_27_11_15_14 > -7.91909 > 9.77895e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC02284709-658 $$$$ ZINC02284711 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1380 -2.1984 0.1422 C 0 0 0 0 0 0 1.0962 -0.6901 0.0381 C 0 0 0 0 0 0 2.2782 0.0628 -0.0659 C 0 0 0 0 0 0 2.1748 1.4598 -0.1633 C 0 0 0 0 0 0 0.8977 2.0465 -0.1543 C 0 0 0 0 0 0 -0.2362 1.2143 -0.0479 C 0 0 0 0 0 0 -0.1264 -0.1300 0.0446 N 0 0 0 0 0 0 -1.5779 1.8317 -0.0388 C 0 0 0 0 0 0 -2.6672 1.1530 0.0694 N 0 0 0 0 0 0 -3.8388 1.8387 0.0617 N 0 0 0 0 0 0 -5.0440 1.2711 0.2433 C 0 0 0 0 0 0 -5.1943 0.0594 0.4200 O 0 0 0 0 0 0 -6.2756 2.1965 0.2244 C 0 0 2 0 0 0 -6.2477 2.7665 -0.7025 H 0 0 0 0 0 0 -6.2725 3.1397 1.4204 C 0 0 0 0 0 0 -5.5451 4.4444 1.3915 C 0 0 0 0 0 0 -4.9238 4.9558 0.2232 C 0 0 0 0 0 0 -4.2320 6.1821 0.2556 C 0 0 0 0 0 0 -4.1559 6.9201 1.4501 C 0 0 0 0 0 0 -4.7846 6.4371 2.6119 C 0 0 0 0 0 0 -5.4825 5.2099 2.5858 C 0 0 0 0 0 0 -6.1829 4.7083 3.8173 C 0 0 0 0 0 0 -6.1566 5.3150 4.8843 O 0 0 0 0 0 0 -6.8396 3.5468 3.6516 N 0 0 0 0 0 0 -7.3377 3.1711 4.4450 H 0 0 0 0 0 0 -6.8748 2.7725 2.5111 N 0 0 0 0 0 0 -7.4752 1.3627 0.1704 N 0 0 0 0 0 0 -8.4701 1.4777 -0.7096 C 0 0 0 0 0 0 -8.5756 2.4322 -1.4781 O 0 0 0 0 0 0 -9.5040 0.3911 -0.6583 C 0 0 0 0 0 0 -9.1445 -0.9430 -0.3514 C 0 0 0 0 0 0 -10.1250 -1.9545 -0.3209 C 0 0 0 0 0 0 -11.4684 -1.6437 -0.6056 C 0 0 0 0 0 0 -11.8310 -0.3221 -0.9281 C 0 0 0 0 0 0 -10.8510 0.6896 -0.9591 C 0 0 0 0 0 0 1.1814 -2.6406 -0.8528 H 0 0 0 0 0 0 2.0117 -2.5235 0.7064 H 0 0 0 0 0 0 0.2485 -2.5774 0.6467 H 0 0 0 0 0 0 3.2451 -0.4189 -0.0713 H 0 0 0 0 0 0 3.0614 2.0717 -0.2439 H 0 0 0 0 0 0 0.7986 3.1192 -0.2273 H 0 0 0 0 0 0 -1.6238 2.9179 -0.1270 H 0 0 0 0 0 0 -3.7631 2.8367 -0.0546 H 0 0 0 0 0 0 -4.9717 4.4413 -0.7234 H 0 0 0 0 0 0 -3.7670 6.5662 -0.6415 H 0 0 0 0 0 0 -3.6297 7.8642 1.4740 H 0 0 0 0 0 0 -4.7405 7.0137 3.5262 H 0 0 0 0 0 0 -7.4441 0.5362 0.7488 H 0 0 0 0 0 0 -8.1150 -1.2046 -0.1489 H 0 0 0 0 0 0 -9.8443 -2.9710 -0.0852 H 0 0 0 0 0 0 -12.2193 -2.4203 -0.5844 H 0 0 0 0 0 0 -12.8599 -0.0835 -1.1557 H 0 0 0 0 0 0 -11.1322 1.7021 -1.2141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC02284711 > 13_S_27_11_15_14 > -8.05309 > 8.36795e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC02284711-659 $$$$ ZINC02284711 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2994 -2.0765 -0.4242 C 0 0 0 0 0 0 1.2148 -0.6104 -0.0620 C 0 0 0 0 0 0 2.3698 0.1298 0.2430 C 0 0 0 0 0 0 2.2266 1.4879 0.5699 C 0 0 0 0 0 0 0.9387 2.0506 0.5770 C 0 0 0 0 0 0 -0.1661 1.2337 0.2576 C 0 0 0 0 0 0 -0.0174 -0.0722 -0.0590 N 0 0 0 0 0 0 -1.5191 1.8257 0.2653 C 0 0 0 0 0 0 -2.5886 1.1474 0.0311 N 0 0 0 0 0 0 -3.7717 1.8132 0.0535 N 0 0 0 0 0 0 -4.9765 1.2194 -0.0379 C 0 0 0 0 0 0 -5.1096 -0.0015 -0.1483 O 0 0 0 0 0 0 -6.2260 2.1259 -0.0450 C 0 0 2 0 0 0 -6.2153 2.6789 -0.9825 H 0 0 0 0 0 0 -6.1164 3.0478 1.1445 C 0 0 0 0 0 0 -5.5178 4.3385 1.1199 C 0 0 0 0 0 0 -4.9779 4.9255 -0.0551 C 0 0 0 0 0 0 -4.3840 6.2025 -0.0032 C 0 0 0 0 0 0 -4.3094 6.9021 1.2154 C 0 0 0 0 0 0 -4.8404 6.3319 2.3882 C 0 0 0 0 0 0 -5.4511 5.0556 2.3423 C 0 0 0 0 0 0 -5.9988 4.4457 3.4940 C 0 0 0 0 0 0 -6.0118 5.1060 4.6854 O 0 0 0 0 0 0 -6.5473 3.2163 3.4546 N 0 0 0 0 0 0 -6.2202 6.0159 4.5623 H 0 0 0 0 0 0 -6.5999 2.5340 2.3083 N 0 0 0 0 0 0 -7.4458 1.3254 0.0257 N 0 0 0 0 0 0 -8.4784 1.4184 -0.8094 C 0 0 0 0 0 0 -8.5608 2.2884 -1.6757 O 0 0 0 0 0 0 -9.5845 0.4295 -0.5827 C 0 0 0 0 0 0 -9.3063 -0.8867 -0.1431 C 0 0 0 0 0 0 -10.3544 -1.8081 0.0510 C 0 0 0 0 0 0 -11.6858 -1.4257 -0.2013 C 0 0 0 0 0 0 -11.9691 -0.1234 -0.6548 C 0 0 0 0 0 0 -10.9213 0.7983 -0.8494 C 0 0 0 0 0 0 1.4731 -2.1880 -1.4941 H 0 0 0 0 0 0 2.1129 -2.5626 0.1137 H 0 0 0 0 0 0 0.3715 -2.5916 -0.1724 H 0 0 0 0 0 0 3.3461 -0.3327 0.2284 H 0 0 0 0 0 0 3.0914 2.0884 0.8117 H 0 0 0 0 0 0 0.8085 3.0925 0.8284 H 0 0 0 0 0 0 -1.5923 2.8912 0.4867 H 0 0 0 0 0 0 -3.7139 2.8120 0.1843 H 0 0 0 0 0 0 -5.0316 4.4429 -1.0193 H 0 0 0 0 0 0 -3.9864 6.6533 -0.9029 H 0 0 0 0 0 0 -3.8448 7.8786 1.2475 H 0 0 0 0 0 0 -4.7554 6.8711 3.3191 H 0 0 0 0 0 0 -7.4546 0.6127 0.7387 H 0 0 0 0 0 0 -8.2886 -1.2037 0.0380 H 0 0 0 0 0 0 -10.1352 -2.8108 0.3888 H 0 0 0 0 0 0 -12.4887 -2.1334 -0.0534 H 0 0 0 0 0 0 -12.9893 0.1693 -0.8566 H 0 0 0 0 0 0 -11.1424 1.7956 -1.2036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC02284711 > 13_S_27_11_15_14 > -7.92135 > 6.5401e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC02284711-660 $$$$ ZINC02290847 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.7140 8.8752 1.1877 C 0 0 0 0 0 0 3.7444 7.9032 1.2878 O 0 0 0 0 0 0 3.4469 6.6053 0.9356 C 0 0 0 0 0 0 4.4732 5.6525 1.0854 C 0 0 0 0 0 0 4.2598 4.3015 0.7518 C 0 0 0 0 0 0 3.0071 3.8798 0.2642 C 0 0 0 0 0 0 1.9772 4.8300 0.1016 C 0 0 0 0 0 0 2.1909 6.1806 0.4372 C 0 0 0 0 0 0 2.8361 2.5862 -0.0687 N 0 0 0 0 0 0 1.8527 1.6755 0.0864 C 0 0 0 0 0 0 2.0242 0.3437 -0.3719 C 0 0 0 0 0 0 3.1961 -0.0951 -1.0415 C 0 0 0 0 0 0 3.3021 -1.4301 -1.4798 C 0 0 0 0 0 0 2.2446 -2.3326 -1.2601 C 0 0 0 0 0 0 1.0764 -1.9045 -0.6000 C 0 0 0 0 0 0 0.9602 -0.5666 -0.1465 C 0 0 0 0 0 0 -0.1915 -0.0747 0.5218 C 0 0 0 0 0 0 -0.2865 1.2187 0.9121 N 0 0 0 0 0 0 0.7166 2.0755 0.7015 N 0 0 0 0 0 0 -1.3713 -0.8987 0.8513 C 0 0 0 0 0 0 -2.6440 -0.5657 0.3389 C 0 0 0 0 0 0 -3.7758 -1.3479 0.6436 C 0 0 0 0 0 0 -3.6535 -2.4904 1.4681 C 0 0 0 0 0 0 -2.3879 -2.8123 2.0026 C 0 0 0 0 0 0 -1.2607 -2.0243 1.6971 C 0 0 0 0 0 0 -4.8485 -3.3314 1.8204 C 0 0 0 0 0 0 -4.8896 -3.9776 2.8655 O 0 0 0 0 0 0 -5.8159 -3.3758 0.9013 N 0 0 0 0 0 0 -7.0556 -4.1262 1.0055 C 0 0 0 0 0 0 -8.1740 -3.3313 0.3209 C 0 0 0 0 0 0 -7.7345 -2.9124 -0.9611 O 0 0 0 0 0 0 1.8638 8.6219 1.8225 H 0 0 0 0 0 0 3.0965 9.8404 1.5194 H 0 0 0 0 0 0 2.3749 8.9916 0.1575 H 0 0 0 0 0 0 5.4349 5.9643 1.4646 H 0 0 0 0 0 0 5.0667 3.5967 0.8848 H 0 0 0 0 0 0 1.0121 4.5287 -0.2793 H 0 0 0 0 0 0 1.3713 6.8685 0.3017 H 0 0 0 0 0 0 3.6961 2.1314 -0.3146 H 0 0 0 0 0 0 4.0099 0.5817 -1.2426 H 0 0 0 0 0 0 4.1929 -1.7636 -1.9945 H 0 0 0 0 0 0 2.3283 -3.3540 -1.6056 H 0 0 0 0 0 0 0.2671 -2.6047 -0.4532 H 0 0 0 0 0 0 -2.7490 0.3086 -0.2881 H 0 0 0 0 0 0 -4.7363 -1.0521 0.2471 H 0 0 0 0 0 0 -2.2836 -3.6671 2.6569 H 0 0 0 0 0 0 -0.3008 -2.2821 2.1212 H 0 0 0 0 0 0 -5.7101 -2.8514 0.0447 H 0 0 0 0 0 0 -6.9178 -5.0911 0.5159 H 0 0 0 0 0 0 -7.3186 -4.3291 2.0457 H 0 0 0 0 0 0 -9.0735 -3.9422 0.2284 H 0 0 0 0 0 0 -8.4373 -2.4548 0.9156 H 0 0 0 0 0 0 -8.4492 -2.4733 -1.4003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02290847 > 24.0605 > 6.66492e-05 > 1 > ZINC02290847-661 $$$$ ZINC02292186 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.9040 -1.8618 0.4634 C 0 0 0 0 0 0 1.3758 -1.9305 0.3104 C 0 0 0 0 0 0 0.6961 -0.5703 0.4919 C 0 0 0 0 0 0 1.2073 0.2737 1.2239 O 0 0 0 0 0 0 -0.4623 -0.4043 -0.1695 N 0 0 0 0 0 0 -1.3135 0.7334 -0.2153 C 0 0 0 0 0 0 -2.6528 0.5275 -0.6067 C 0 0 0 0 0 0 -3.5482 1.6104 -0.6947 C 0 0 0 0 0 0 -3.1153 2.9218 -0.4106 C 0 0 0 0 0 0 -1.7742 3.1311 -0.0224 C 0 0 0 0 0 0 -0.8781 2.0493 0.0686 C 0 0 0 0 0 0 -4.0071 3.9300 -0.4874 N 0 0 0 0 0 0 -3.9700 5.2347 -0.9265 C 0 0 0 0 0 0 -5.1476 5.8292 -0.9159 N 0 0 0 0 0 0 -5.0752 7.0753 -1.3428 C 0 0 0 0 0 0 -4.0119 7.7266 -1.7675 N 0 0 0 0 0 0 -2.9120 6.9889 -1.7240 C 0 0 0 0 0 0 -2.8140 5.7320 -1.3158 N 0 0 0 0 0 0 -1.4556 7.7431 -2.2560 Cl 0 0 0 0 0 0 -6.2880 7.7276 -1.3477 N 0 0 0 0 0 0 -6.7246 8.9295 -1.7751 C 0 0 0 0 0 0 -5.9665 10.1086 -1.6073 C 0 0 0 0 0 0 -6.4660 11.3493 -2.0462 C 0 0 0 0 0 0 -7.7425 11.4337 -2.6504 C 0 0 0 0 0 0 -8.4964 10.2537 -2.8200 C 0 0 0 0 0 0 -7.9961 9.0141 -2.3783 C 0 0 0 0 0 0 -8.3031 12.6450 -3.1399 N 0 0 0 0 0 0 -8.0059 13.9126 -2.8058 C 0 0 0 0 0 0 -7.1811 14.2331 -1.9533 O 0 0 0 0 0 0 -8.7955 14.9970 -3.5443 C 0 0 0 0 0 0 -8.0194 16.3174 -3.6776 C 0 0 0 0 0 0 3.3590 -2.8366 0.2894 H 0 0 0 0 0 0 3.3406 -1.1570 -0.2452 H 0 0 0 0 0 0 3.1861 -1.5391 1.4667 H 0 0 0 0 0 0 0.9633 -2.6209 1.0465 H 0 0 0 0 0 0 1.1330 -2.3313 -0.6741 H 0 0 0 0 0 0 -0.7923 -1.2154 -0.6656 H 0 0 0 0 0 0 -3.0109 -0.4650 -0.8361 H 0 0 0 0 0 0 -4.5695 1.4214 -0.9913 H 0 0 0 0 0 0 -1.4151 4.1232 0.2091 H 0 0 0 0 0 0 0.1425 2.2572 0.3527 H 0 0 0 0 0 0 -4.9577 3.6488 -0.3173 H 0 0 0 0 0 0 -7.0245 7.0897 -1.0981 H 0 0 0 0 0 0 -4.9924 10.0767 -1.1417 H 0 0 0 0 0 0 -5.8455 12.2228 -1.9132 H 0 0 0 0 0 0 -9.4709 10.2872 -3.2839 H 0 0 0 0 0 0 -8.5984 8.1282 -2.5163 H 0 0 0 0 0 0 -9.0580 12.5411 -3.7973 H 0 0 0 0 0 0 -9.0648 14.6390 -4.5385 H 0 0 0 0 0 0 -9.7267 15.1708 -3.0047 H 0 0 0 0 0 0 -7.8009 16.7472 -2.6989 H 0 0 0 0 0 0 -7.0694 16.1669 -4.1918 H 0 0 0 0 0 0 -8.5923 17.0531 -4.2415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02292186 > -211.423 > 7.49033e-05 > 1 > ZINC02292186-662 $$$$ ZINC02293882 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.9558 -2.3671 2.0907 C 0 0 0 0 0 0 1.6773 -1.4053 0.9233 C 0 0 0 0 0 0 0.3877 -0.7117 1.0732 N 0 0 0 0 0 0 -0.7567 -1.4243 0.4762 C 0 0 0 0 0 0 -0.8299 -1.2620 -1.0529 C 0 0 0 0 0 0 0.3015 0.4122 1.8357 C 0 0 0 0 0 0 1.2608 0.8724 2.4555 O 0 0 0 0 0 0 -1.0238 1.1117 1.9597 C 0 0 0 0 0 0 -1.6663 1.6683 0.8328 C 0 0 0 0 0 0 -2.9006 2.3325 0.9746 C 0 0 0 0 0 0 -3.5056 2.4734 2.2423 C 0 0 0 0 0 0 -2.8486 1.9291 3.3680 C 0 0 0 0 0 0 -1.6139 1.2647 3.2315 C 0 0 0 0 0 0 -4.7962 3.1740 2.3820 C 0 0 0 0 0 0 -4.9737 4.3676 3.1285 C 0 0 0 0 0 0 -3.9086 5.0267 3.7916 C 0 0 0 0 0 0 -4.1473 6.2117 4.5146 C 0 0 0 0 0 0 -5.4460 6.7512 4.5769 C 0 0 0 0 0 0 -6.5122 6.1089 3.9162 C 0 0 0 0 0 0 -6.2815 4.9126 3.1886 C 0 0 0 0 0 0 -7.3091 4.2212 2.4964 C 0 0 0 0 0 0 -7.0591 3.0934 1.7920 N 0 0 0 0 0 0 -5.8265 2.5815 1.7329 N 0 0 0 0 0 0 -8.5819 4.6664 2.5352 N 0 0 0 0 0 0 -9.7597 4.2416 2.0400 C 0 0 0 0 0 0 -9.8764 3.7657 0.7165 C 0 0 0 0 0 0 -11.1241 3.3435 0.2175 C 0 0 0 0 0 0 -12.2744 3.3897 1.0379 C 0 0 0 0 0 0 -12.1596 3.8928 2.3511 C 0 0 0 0 0 0 -10.9111 4.3135 2.8504 C 0 0 0 0 0 0 -13.6126 2.9502 0.5219 C 0 0 0 0 0 0 -14.6593 3.4608 0.9019 O 0 0 0 0 0 0 -13.6041 1.9223 -0.3164 N 0 0 0 0 0 0 1.1848 -3.1331 2.1739 H 0 0 0 0 0 0 2.9112 -2.8740 1.9532 H 0 0 0 0 0 0 2.0032 -1.8338 3.0411 H 0 0 0 0 0 0 1.7011 -1.9643 -0.0116 H 0 0 0 0 0 0 2.4892 -0.6795 0.8423 H 0 0 0 0 0 0 -0.6692 -2.4851 0.7140 H 0 0 0 0 0 0 -1.7051 -1.1247 0.9233 H 0 0 0 0 0 0 -1.7061 -1.7763 -1.4486 H 0 0 0 0 0 0 -0.9040 -0.2185 -1.3532 H 0 0 0 0 0 0 0.0425 -1.6852 -1.5502 H 0 0 0 0 0 0 -1.2108 1.5989 -0.1429 H 0 0 0 0 0 0 -3.3920 2.7448 0.1046 H 0 0 0 0 0 0 -3.2978 2.0246 4.3463 H 0 0 0 0 0 0 -1.1184 0.8636 4.1048 H 0 0 0 0 0 0 -2.9037 4.6334 3.7396 H 0 0 0 0 0 0 -3.3315 6.7132 5.0172 H 0 0 0 0 0 0 -5.6202 7.6659 5.1271 H 0 0 0 0 0 0 -7.4923 6.5545 3.9606 H 0 0 0 0 0 0 -8.6892 5.3549 3.2575 H 0 0 0 0 0 0 -9.0079 3.7237 0.0747 H 0 0 0 0 0 0 -11.1868 2.9968 -0.8029 H 0 0 0 0 0 0 -13.0366 3.9509 2.9804 H 0 0 0 0 0 0 -10.8511 4.6836 3.8631 H 0 0 0 0 0 0 -12.7311 1.4807 -0.5507 H 0 0 0 0 0 0 -14.4881 1.5811 -0.6549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC02293882 > 38.9187 > 3.65836e-05 > 1 > ZINC02293882-663 $$$$ ZINC02295392 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.2451 -2.3266 2.9640 C 0 0 0 0 0 0 -0.1033 -0.8177 2.7060 C 0 0 0 0 0 0 -1.1790 -0.2693 1.7641 C 0 0 0 0 0 0 -2.2846 -0.8041 1.7240 O 0 0 0 0 0 0 -0.8166 0.7870 1.0159 N 0 0 0 0 0 0 -1.5793 1.5157 0.0601 C 0 0 0 0 0 0 -0.8666 2.2884 -0.8805 C 0 0 0 0 0 0 -1.5544 3.0449 -1.8471 C 0 0 0 0 0 0 -2.9609 3.0456 -1.8757 C 0 0 0 0 0 0 -3.6939 2.2986 -0.9278 C 0 0 0 0 0 0 -2.9964 1.5340 0.0330 C 0 0 0 0 0 0 -5.0432 2.2645 -0.9298 N 0 0 0 0 0 0 -6.0458 3.1841 -1.1411 C 0 0 0 0 0 0 -7.2541 2.7178 -0.8938 N 0 0 0 0 0 0 -8.1885 3.6255 -1.0978 C 0 0 0 0 0 0 -8.0336 4.8712 -1.5002 N 0 0 0 0 0 0 -6.7624 5.1841 -1.7039 C 0 0 0 0 0 0 -5.7113 4.3935 -1.5452 N 0 0 0 0 0 0 -6.4415 6.7938 -2.2327 Cl 0 0 0 0 0 0 -9.4653 3.1699 -0.8576 N 0 0 0 0 0 0 -10.7092 3.6619 -1.0363 C 0 0 0 0 0 0 -11.0253 5.0138 -0.7782 C 0 0 0 0 0 0 -12.3376 5.4849 -0.9652 C 0 0 0 0 0 0 -13.3492 4.6083 -1.3989 C 0 0 0 0 0 0 -13.0600 3.2487 -1.6391 C 0 0 0 0 0 0 -11.7320 2.7860 -1.4617 C 0 0 0 0 0 0 -14.1305 2.4249 -2.0879 N 0 0 0 0 0 0 -14.2447 1.0860 -2.0513 C 0 0 0 0 0 0 -13.3977 0.3278 -1.5845 O 0 0 0 0 0 0 -15.5423 0.5129 -2.6282 C 0 0 0 0 0 0 -15.9644 -0.8059 -1.9601 C 0 0 0 0 0 0 0.5566 -2.6910 3.6058 H 0 0 0 0 0 0 -1.1920 -2.5559 3.4549 H 0 0 0 0 0 0 -0.2109 -2.8918 2.0318 H 0 0 0 0 0 0 0.8846 -0.6173 2.2905 H 0 0 0 0 0 0 -0.1669 -0.2758 3.6500 H 0 0 0 0 0 0 0.1453 1.0686 1.1097 H 0 0 0 0 0 0 0.2137 2.3013 -0.8778 H 0 0 0 0 0 0 -1.0044 3.6267 -2.5719 H 0 0 0 0 0 0 -3.4694 3.6275 -2.6309 H 0 0 0 0 0 0 -3.5638 0.9720 0.7593 H 0 0 0 0 0 0 -5.4230 1.4240 -0.5246 H 0 0 0 0 0 0 -9.4489 2.1814 -0.6633 H 0 0 0 0 0 0 -10.2650 5.7017 -0.4377 H 0 0 0 0 0 0 -12.5657 6.5227 -0.7726 H 0 0 0 0 0 0 -14.3502 4.9912 -1.5344 H 0 0 0 0 0 0 -11.4809 1.7560 -1.6646 H 0 0 0 0 0 0 -14.9383 2.9141 -2.4365 H 0 0 0 0 0 0 -16.3455 1.2421 -2.5190 H 0 0 0 0 0 0 -15.4003 0.3542 -3.6975 H 0 0 0 0 0 0 -16.9093 -1.1656 -2.3666 H 0 0 0 0 0 0 -15.2178 -1.5855 -2.1188 H 0 0 0 0 0 0 -16.0885 -0.6815 -0.8837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02295392 > -192.01 > 4.40928e-05 > 1 > ZINC02295392-664 $$$$ ZINC02296577 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.8181 -1.2160 10.6779 C 0 0 0 0 0 0 -5.5108 -0.3307 9.9460 C 0 0 0 0 0 0 -5.2898 1.1660 9.9832 C 0 0 0 0 0 0 -4.8866 1.6497 8.6734 N 0 0 0 0 0 0 -4.6839 2.9384 8.3717 C 0 0 0 0 0 0 -4.8483 3.8276 9.2050 O 0 0 0 0 0 0 -4.2785 3.2150 6.9703 C 0 0 0 0 0 0 -4.7142 4.3246 6.1852 C 0 0 0 0 0 0 -4.1313 4.2955 4.8939 C 0 0 0 0 0 0 -4.3557 5.2095 3.9055 N 0 0 0 0 0 0 -5.2135 6.1966 4.2614 C 0 0 0 0 0 0 -5.5212 7.2065 3.3260 C 0 0 0 0 0 0 -6.4058 8.2529 3.6449 C 0 0 0 0 0 0 -6.9988 8.3003 4.9176 C 0 0 0 0 0 0 -6.7034 7.3008 5.8625 C 0 0 0 0 0 0 -5.8190 6.2447 5.5601 C 0 0 0 0 0 0 -5.5694 5.3055 6.5082 N 0 0 0 0 0 0 -3.3255 3.1594 4.8753 N 0 0 0 0 0 0 -3.4169 2.5413 6.1317 C 0 0 0 0 0 0 -2.6933 1.3891 6.4626 N 0 0 0 0 0 0 -2.5526 2.7293 3.7718 C 0 0 0 0 0 0 -2.7197 1.4248 3.2550 C 0 0 0 0 0 0 -1.9520 0.9979 2.1525 C 0 0 0 0 0 0 -1.0183 1.8767 1.5711 C 0 0 0 0 0 0 -0.8487 3.1810 2.0750 C 0 0 0 0 0 0 -1.6175 3.6064 3.1776 C 0 0 0 0 0 0 -0.0640 1.3236 0.1607 S 0 0 0 0 0 0 0.6402 0.0828 0.5062 O 0 0 0 0 0 0 0.6457 2.4749 -0.4112 O 0 0 0 0 0 0 -1.2668 0.9055 -0.9637 N 0 0 0 0 0 0 -4.0365 -0.8986 11.3533 H 0 0 0 0 0 0 -5.0239 -2.2747 10.6126 H 0 0 0 0 0 0 -6.2886 -0.6858 9.2840 H 0 0 0 0 0 0 -4.5272 1.4247 10.7204 H 0 0 0 0 0 0 -6.2148 1.6574 10.2910 H 0 0 0 0 0 0 -4.7345 0.9815 7.9328 H 0 0 0 0 0 0 -5.0678 7.1747 2.3464 H 0 0 0 0 0 0 -6.6270 9.0168 2.9135 H 0 0 0 0 0 0 -7.6788 9.1005 5.1724 H 0 0 0 0 0 0 -7.1598 7.3405 6.8408 H 0 0 0 0 0 0 -1.9934 1.0122 5.8360 H 0 0 0 0 0 0 -2.5734 1.0746 7.4171 H 0 0 0 0 0 0 -3.4398 0.7544 3.7024 H 0 0 0 0 0 0 -2.0692 0.0040 1.7450 H 0 0 0 0 0 0 -0.1332 3.8475 1.6152 H 0 0 0 0 0 0 -1.4947 4.6083 3.5646 H 0 0 0 0 0 0 -1.6623 1.7607 -1.3477 H 0 0 0 0 0 0 -0.8308 0.3537 -1.6993 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02296577 > 51.167 > 8.80884e-05 > 1 > ZINC02296577-665 $$$$ ZINC02296787 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.2469 -2.3572 -1.3052 C 0 0 0 0 0 0 3.3304 -1.4866 -1.5269 C 0 0 0 0 0 0 3.2703 -0.1526 -1.0770 C 0 0 0 0 0 0 2.1187 0.3172 -0.3935 C 0 0 0 0 0 0 1.0285 -0.5610 -0.1660 C 0 0 0 0 0 0 1.0985 -1.8981 -0.6313 C 0 0 0 0 0 0 -0.1013 -0.0387 0.5165 C 0 0 0 0 0 0 -0.1521 1.2537 0.9181 N 0 0 0 0 0 0 0.8756 2.0802 0.7057 N 0 0 0 0 0 0 1.9931 1.6498 0.0772 C 0 0 0 0 0 0 3.0034 2.5305 -0.0791 N 0 0 0 0 0 0 3.2217 3.8116 0.2734 C 0 0 0 0 0 0 2.2207 4.7982 0.1368 C 0 0 0 0 0 0 2.4834 6.1344 0.4937 C 0 0 0 0 0 0 3.7544 6.4939 0.9816 C 0 0 0 0 0 0 4.7589 5.5176 1.1104 C 0 0 0 0 0 0 4.4945 4.1809 0.7556 C 0 0 0 0 0 0 4.0224 7.7837 1.3301 O 0 0 0 0 0 0 -1.3036 -0.8280 0.8497 C 0 0 0 0 0 0 -2.5695 -0.4516 0.3505 C 0 0 0 0 0 0 -3.7226 -1.2005 0.6590 C 0 0 0 0 0 0 -3.6293 -2.3526 1.4738 C 0 0 0 0 0 0 -2.3699 -2.7179 1.9952 C 0 0 0 0 0 0 -1.2213 -1.9631 1.6861 C 0 0 0 0 0 0 -4.8470 -3.1587 1.8300 C 0 0 0 0 0 0 -4.8997 -3.8110 2.8707 O 0 0 0 0 0 0 -5.8226 -3.1662 0.9185 N 0 0 0 0 0 0 -7.0839 -3.8789 1.0274 C 0 0 0 0 0 0 -8.1826 -3.0454 0.3570 C 0 0 0 0 0 0 -7.7399 -2.6304 -0.9252 O 0 0 0 0 0 0 2.2954 -3.3778 -1.6595 H 0 0 0 0 0 0 4.2058 -1.8437 -2.0521 H 0 0 0 0 0 0 4.1036 0.4997 -1.2798 H 0 0 0 0 0 0 0.2689 -2.5738 -0.4829 H 0 0 0 0 0 0 3.8447 2.0485 -0.3381 H 0 0 0 0 0 0 1.2425 4.5355 -0.2393 H 0 0 0 0 0 0 1.7004 6.8697 0.3870 H 0 0 0 0 0 0 5.7333 5.7941 1.4851 H 0 0 0 0 0 0 5.2777 3.4465 0.8679 H 0 0 0 0 0 0 3.2771 8.3582 1.2492 H 0 0 0 0 0 0 -2.6523 0.4303 -0.2691 H 0 0 0 0 0 0 -4.6766 -0.8720 0.2728 H 0 0 0 0 0 0 -2.2871 -3.5805 2.6422 H 0 0 0 0 0 0 -0.2664 -2.2540 2.1001 H 0 0 0 0 0 0 -5.7075 -2.6391 0.0649 H 0 0 0 0 0 0 -6.9797 -4.8441 0.5303 H 0 0 0 0 0 0 -7.3451 -4.0808 2.0683 H 0 0 0 0 0 0 -9.1009 -3.6280 0.2667 H 0 0 0 0 0 0 -8.4149 -2.1658 0.9599 H 0 0 0 0 0 0 -8.4445 -2.1674 -1.3563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02296787 > 16.8102 > 9.87444e-05 > 1 > ZINC02296787-666 $$$$ ZINC02296845 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.8572 8.9341 -0.3528 C 0 0 0 0 0 0 -7.3584 8.6918 -0.4288 C 0 0 0 0 0 0 -6.7414 7.9435 0.5963 C 0 0 0 0 0 0 -5.3577 7.6861 0.5606 C 0 0 0 0 0 0 -4.5562 8.1674 -0.4963 C 0 0 0 0 0 0 -5.1772 8.9048 -1.5268 C 0 0 0 0 0 0 -6.5605 9.1750 -1.4990 C 0 0 0 0 0 0 -7.2350 10.1740 -2.8436 S 0 0 0 0 0 0 -6.1486 10.5341 -3.7669 O 0 0 0 0 0 0 -8.4683 9.5501 -3.3408 O 0 0 0 0 0 0 -7.6958 11.6201 -2.0573 N 0 0 2 0 0 0 -6.6549 12.5018 -1.5477 C 0 0 0 0 0 0 -7.2728 13.3691 -0.4507 C 0 0 0 0 0 0 -7.8292 12.5008 0.5218 O 0 0 0 0 0 0 -3.1073 7.8871 -0.5280 C 0 0 0 0 0 0 -2.0993 8.8864 -0.5708 C 0 0 0 0 0 0 -2.3856 10.2748 -0.5435 C 0 0 0 0 0 0 -1.3404 11.2171 -0.6035 C 0 0 0 0 0 0 -0.0036 10.7847 -0.6874 C 0 0 0 0 0 0 0.2953 9.4080 -0.6994 C 0 0 0 0 0 0 -0.7506 8.4512 -0.6330 C 0 0 0 0 0 0 -0.5139 7.0523 -0.6249 C 0 0 0 0 0 0 -1.5283 6.1600 -0.5644 N 0 0 0 0 0 0 -2.7990 6.5690 -0.5206 N 0 0 0 0 0 0 0.7454 6.5692 -0.6501 N 0 0 0 0 0 0 1.3025 5.3429 -0.6363 C 0 0 0 0 0 0 0.7805 4.2830 -1.4099 C 0 0 0 0 0 0 1.3991 3.0179 -1.3940 C 0 0 0 0 0 0 2.5488 2.8045 -0.6098 C 0 0 0 0 0 0 3.0786 3.8596 0.1574 C 0 0 0 0 0 0 2.4592 5.1248 0.1415 C 0 0 0 0 0 0 -9.3654 8.4678 -1.1973 H 0 0 0 0 0 0 -9.2815 8.5089 0.5568 H 0 0 0 0 0 0 -9.0863 9.9985 -0.3509 H 0 0 0 0 0 0 -7.3264 7.5543 1.4174 H 0 0 0 0 0 0 -4.9012 7.1024 1.3482 H 0 0 0 0 0 0 -4.5824 9.2676 -2.3525 H 0 0 0 0 0 0 -8.3659 11.4191 -1.3145 H 0 0 0 0 0 0 -5.8302 11.9117 -1.1462 H 0 0 0 0 0 0 -6.2563 13.1046 -2.3651 H 0 0 0 0 0 0 -6.5149 14.0071 0.0068 H 0 0 0 0 0 0 -8.0481 14.0207 -0.8581 H 0 0 0 0 0 0 -8.1950 13.0243 1.2211 H 0 0 0 0 0 0 -3.4038 10.6244 -0.4724 H 0 0 0 0 0 0 -1.5620 12.2754 -0.5888 H 0 0 0 0 0 0 0.7935 11.5136 -0.7423 H 0 0 0 0 0 0 1.3257 9.1023 -0.7761 H 0 0 0 0 0 0 1.4049 7.2990 -0.4530 H 0 0 0 0 0 0 -0.0999 4.4326 -2.0184 H 0 0 0 0 0 0 0.9872 2.2128 -1.9844 H 0 0 0 0 0 0 3.0216 1.8330 -0.5967 H 0 0 0 0 0 0 3.9597 3.6981 0.7606 H 0 0 0 0 0 0 2.8778 5.9200 0.7402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02296845 > 21.3224 > 9.07469e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC02296845-667 $$$$ ZINC02298450 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.8169 -1.4052 -0.9035 C 0 0 0 0 0 0 -0.1941 -0.4182 -0.8015 O 0 0 0 0 0 0 -0.0951 0.5271 0.1515 C 0 0 0 0 0 0 0.8361 0.5821 0.9565 O 0 0 0 0 0 0 -1.2291 1.4969 0.1323 C 0 0 0 0 0 0 -2.2908 1.3925 -0.7984 C 0 0 0 0 0 0 -3.3458 2.3265 -0.7907 C 0 0 0 0 0 0 -3.3566 3.3842 0.1407 C 0 0 0 0 0 0 -2.3050 3.4887 1.0752 C 0 0 0 0 0 0 -1.2503 2.5552 1.0685 C 0 0 0 0 0 0 -4.3897 4.2481 0.1390 N 0 0 0 0 0 0 -4.5236 5.5839 0.2718 C 0 0 0 0 0 0 -5.8048 6.1903 0.2093 C 0 0 0 0 0 0 -7.0012 5.4462 0.0396 C 0 0 0 0 0 0 -8.2423 6.1095 -0.0327 C 0 0 0 0 0 0 -8.3004 7.5128 0.0593 C 0 0 0 0 0 0 -7.1187 8.2585 0.2362 C 0 0 0 0 0 0 -5.8650 7.6027 0.3235 C 0 0 0 0 0 0 -4.6411 8.2969 0.5117 C 0 0 0 0 0 0 -3.4556 7.6437 0.5582 N 0 0 0 0 0 0 -3.3978 6.3145 0.4381 N 0 0 0 0 0 0 -4.5365 9.7604 0.6759 C 0 0 0 0 0 0 -3.7720 10.5302 -0.2276 C 0 0 0 0 0 0 -3.6681 11.9279 -0.0824 C 0 0 0 0 0 0 -4.3379 12.5881 0.9739 C 0 0 0 0 0 0 -5.0826 11.8197 1.8938 C 0 0 0 0 0 0 -5.1794 10.4220 1.7455 C 0 0 0 0 0 0 -4.2295 14.0758 1.1592 C 0 0 0 0 0 0 -4.3555 14.5929 2.2675 O 0 0 0 0 0 0 -4.0548 14.7867 0.0426 N 0 0 0 0 0 0 -3.9337 16.2323 -0.0365 C 0 0 0 0 0 0 -2.9439 16.5852 -1.1531 C 0 0 0 0 0 0 -3.2854 15.8655 -2.3268 O 0 0 0 0 0 0 0.5880 -2.0892 -1.7205 H 0 0 0 0 0 0 1.7871 -0.9480 -1.1025 H 0 0 0 0 0 0 0.8879 -1.9851 0.0177 H 0 0 0 0 0 0 -2.3082 0.5976 -1.5295 H 0 0 0 0 0 0 -4.1399 2.2246 -1.5154 H 0 0 0 0 0 0 -2.2977 4.2880 1.8025 H 0 0 0 0 0 0 -0.4523 2.6596 1.7901 H 0 0 0 0 0 0 -5.2355 3.8448 -0.2196 H 0 0 0 0 0 0 -6.9842 4.3706 -0.0219 H 0 0 0 0 0 0 -9.1545 5.5427 -0.1599 H 0 0 0 0 0 0 -9.2549 8.0172 -0.0037 H 0 0 0 0 0 0 -7.1789 9.3352 0.2980 H 0 0 0 0 0 0 -3.2516 10.0345 -1.0352 H 0 0 0 0 0 0 -3.0597 12.4810 -0.7831 H 0 0 0 0 0 0 -5.5776 12.3068 2.7228 H 0 0 0 0 0 0 -5.7480 9.8491 2.4639 H 0 0 0 0 0 0 -3.9936 14.3082 -0.8446 H 0 0 0 0 0 0 -4.9177 16.6506 -0.2518 H 0 0 0 0 0 0 -3.6028 16.6623 0.9112 H 0 0 0 0 0 0 -2.9611 17.6579 -1.3523 H 0 0 0 0 0 0 -1.9260 16.3270 -0.8556 H 0 0 0 0 0 0 -2.7041 16.1288 -3.0263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02298450 > 26.3728 > 5.58433e-05 > 1 > ZINC02298450-668 $$$$ ZINC02299324 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.9992 -6.6462 1.4897 C 0 0 0 0 0 0 2.0961 -5.3533 0.7059 C 0 0 0 0 0 0 3.2275 -5.0947 -0.0941 C 0 0 0 0 0 0 3.3146 -3.8921 -0.8206 C 0 0 0 0 0 0 2.2734 -2.9470 -0.7505 C 0 0 0 0 0 0 1.1388 -3.1950 0.0518 C 0 0 0 0 0 0 1.0536 -4.4052 0.7723 C 0 0 0 0 0 0 0.1160 -2.3209 0.1183 N 0 0 0 0 0 0 0.0035 -0.9810 0.2260 C 0 0 0 0 0 0 -1.2742 -0.3672 0.2890 C 0 0 0 0 0 0 -2.4852 -1.1020 0.2044 C 0 0 0 0 0 0 -3.7240 -0.4339 0.2660 C 0 0 0 0 0 0 -3.7657 0.9661 0.4045 C 0 0 0 0 0 0 -2.5689 1.7046 0.4833 C 0 0 0 0 0 0 -1.3156 1.0433 0.4340 C 0 0 0 0 0 0 -0.0746 1.7292 0.5096 C 0 0 0 0 0 0 1.1054 1.0717 0.4212 N 0 0 0 0 0 0 1.1438 -0.2563 0.2837 N 0 0 0 0 0 0 0.0603 3.1879 0.6919 C 0 0 0 0 0 0 0.7624 3.9679 -0.2515 C 0 0 0 0 0 0 0.9012 5.3586 -0.0828 C 0 0 0 0 0 0 0.3381 6.0049 1.0383 C 0 0 0 0 0 0 -0.3655 5.2271 1.9951 C 0 0 0 0 0 0 -0.4913 3.8342 1.8185 C 0 0 0 0 0 0 -1.1601 5.9516 3.4459 S 0 0 0 0 0 0 -1.8259 4.8870 4.2114 O 0 0 0 0 0 0 -0.2254 6.8762 4.1007 O 0 0 0 0 0 0 -2.4056 6.9063 2.7685 N 0 0 2 0 0 0 -3.5333 6.2379 2.1343 C 0 0 0 0 0 0 -4.1744 7.2261 1.1596 C 0 0 0 0 0 0 -3.1682 7.6550 0.2579 O 0 0 0 0 0 0 0.5238 7.5067 1.1832 C 0 0 0 0 0 0 1.4709 -7.4011 0.9071 H 0 0 0 0 0 0 2.9903 -7.0307 1.7324 H 0 0 0 0 0 0 1.4612 -6.4936 2.4258 H 0 0 0 0 0 0 4.0324 -5.8133 -0.1535 H 0 0 0 0 0 0 4.1810 -3.6899 -1.4326 H 0 0 0 0 0 0 2.3537 -2.0293 -1.3150 H 0 0 0 0 0 0 0.1914 -4.6108 1.3892 H 0 0 0 0 0 0 -0.7575 -2.7650 0.3331 H 0 0 0 0 0 0 -2.4791 -2.1717 0.0742 H 0 0 0 0 0 0 -4.6466 -0.9940 0.1985 H 0 0 0 0 0 0 -4.7200 1.4731 0.4441 H 0 0 0 0 0 0 -2.6202 2.7786 0.5725 H 0 0 0 0 0 0 1.2082 3.4856 -1.1106 H 0 0 0 0 0 0 1.4509 5.9244 -0.8214 H 0 0 0 0 0 0 -1.0185 3.2511 2.5597 H 0 0 0 0 0 0 -2.0122 7.5944 2.1259 H 0 0 0 0 0 0 -3.1894 5.3495 1.6032 H 0 0 0 0 0 0 -4.2378 5.9079 2.8993 H 0 0 0 0 0 0 -4.9899 6.7508 0.6120 H 0 0 0 0 0 0 -4.5914 8.0838 1.6906 H 0 0 0 0 0 0 -3.5568 8.2488 -0.3692 H 0 0 0 0 0 0 1.0962 7.7385 2.0818 H 0 0 0 0 0 0 1.0684 7.9220 0.3350 H 0 0 0 0 0 0 -0.4345 8.0205 1.2363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02299324 > 21.8984 > 0.000122927 > 1 > 28_S_25_29_48 > 28_S_25_29_48 > ZINC02299324-669 $$$$ ZINC02299368 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.0959 2.2264 -0.5357 C 0 0 0 0 0 0 6.6604 2.6183 -0.2538 C 0 0 0 0 0 0 6.1957 3.9052 -0.5921 C 0 0 0 0 0 0 4.8599 4.2673 -0.3308 C 0 0 0 0 0 0 3.9747 3.3462 0.2667 C 0 0 0 0 0 0 4.4463 2.0616 0.6135 C 0 0 0 0 0 0 5.7813 1.6983 0.3523 C 0 0 0 0 0 0 2.7095 3.7291 0.5263 N 0 0 0 0 0 0 1.4919 3.1589 0.4167 C 0 0 0 0 0 0 0.3237 3.8776 0.7799 C 0 0 0 0 0 0 0.3637 5.1948 1.3061 C 0 0 0 0 0 0 -0.8316 5.8539 1.6550 C 0 0 0 0 0 0 -2.0701 5.2059 1.4902 C 0 0 0 0 0 0 -2.1194 3.8962 0.9743 C 0 0 0 0 0 0 -0.9246 3.2259 0.6084 C 0 0 0 0 0 0 -0.9067 1.9073 0.0820 C 0 0 0 0 0 0 0.2543 1.2810 -0.2219 N 0 0 0 0 0 0 1.4295 1.8947 -0.0594 N 0 0 0 0 0 0 -2.1144 1.1022 -0.1870 C 0 0 0 0 0 0 -2.2899 -0.1566 0.4263 C 0 0 0 0 0 0 -3.4356 -0.9338 0.1712 C 0 0 0 0 0 0 -4.4374 -0.4681 -0.7070 C 0 0 0 0 0 0 -4.2664 0.7948 -1.3325 C 0 0 0 0 0 0 -3.1112 1.5604 -1.0744 C 0 0 0 0 0 0 -5.4997 1.5076 -2.4424 S 0 0 0 0 0 0 -5.0352 2.8281 -2.8929 O 0 0 0 0 0 0 -5.9268 0.4900 -3.4118 O 0 0 0 0 0 0 -6.8306 1.7940 -1.4087 N 0 0 2 0 0 0 -6.7215 2.8393 -0.4009 C 0 0 0 0 0 0 -7.7353 2.5331 0.7018 C 0 0 0 0 0 0 -7.4657 1.2275 1.1835 O 0 0 0 0 0 0 -5.6511 -1.3476 -0.9598 C 0 0 0 0 0 0 8.7243 2.4544 0.3255 H 0 0 0 0 0 0 8.1728 1.1590 -0.7448 H 0 0 0 0 0 0 8.4854 2.7661 -1.3993 H 0 0 0 0 0 0 6.8599 4.6197 -1.0559 H 0 0 0 0 0 0 4.5235 5.2563 -0.6037 H 0 0 0 0 0 0 3.7858 1.3448 1.0795 H 0 0 0 0 0 0 6.1223 0.7088 0.6193 H 0 0 0 0 0 0 2.6228 4.7215 0.6448 H 0 0 0 0 0 0 1.3008 5.7029 1.4638 H 0 0 0 0 0 0 -0.8003 6.8567 2.0588 H 0 0 0 0 0 0 -2.9830 5.7152 1.7667 H 0 0 0 0 0 0 -3.0764 3.4091 0.8704 H 0 0 0 0 0 0 -1.5262 -0.5315 1.0940 H 0 0 0 0 0 0 -3.5348 -1.8961 0.6530 H 0 0 0 0 0 0 -2.9865 2.5144 -1.5658 H 0 0 0 0 0 0 -7.1264 0.9235 -0.9660 H 0 0 0 0 0 0 -5.7104 2.8592 0.0077 H 0 0 0 0 0 0 -6.9054 3.8106 -0.8626 H 0 0 0 0 0 0 -7.6497 3.2569 1.5139 H 0 0 0 0 0 0 -8.7565 2.5876 0.3197 H 0 0 0 0 0 0 -8.0702 1.0332 1.8861 H 0 0 0 0 0 0 -5.7006 -1.6426 -2.0084 H 0 0 0 0 0 0 -5.6084 -2.2615 -0.3670 H 0 0 0 0 0 0 -6.5741 -0.8333 -0.6971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02299368 > 19.3336 > 7.58185e-05 > 1 > 28_S_25_29_48 > 28_S_25_29_48 > ZINC02299368-670 $$$$ ZINC02299450 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.4165 1.0616 -3.4655 C 0 0 0 0 0 0 -5.1084 2.1902 -2.7199 C 0 0 0 0 0 0 -6.4446 2.5109 -3.0423 C 0 0 0 0 0 0 -7.1077 3.5575 -2.3744 C 0 0 0 0 0 0 -6.4368 4.2887 -1.3774 C 0 0 0 0 0 0 -5.1052 3.9725 -1.0495 C 0 0 0 0 0 0 -4.4303 2.9288 -1.7194 C 0 0 0 0 0 0 -3.1651 2.6025 -1.3910 N 0 0 0 0 0 0 -2.0243 3.2869 -1.1712 C 0 0 0 0 0 0 -0.8094 2.5991 -0.9191 C 0 0 0 0 0 0 -0.7286 1.1845 -0.8421 C 0 0 0 0 0 0 0.5069 0.5596 -0.5819 C 0 0 0 0 0 0 1.6650 1.3361 -0.3902 C 0 0 0 0 0 0 1.5935 2.7412 -0.4591 C 0 0 0 0 0 0 0.3584 3.3822 -0.7316 C 0 0 0 0 0 0 0.2197 4.7929 -0.8161 C 0 0 0 0 0 0 -0.9817 5.3750 -1.0408 N 0 0 0 0 0 0 -2.0812 4.6372 -1.2164 N 0 0 0 0 0 0 1.3362 5.7488 -0.6780 C 0 0 0 0 0 0 1.3032 6.7540 0.3119 C 0 0 0 0 0 0 2.3603 7.6739 0.4466 C 0 0 0 0 0 0 3.4806 7.6096 -0.4092 C 0 0 0 0 0 0 3.5198 6.6046 -1.4112 C 0 0 0 0 0 0 2.4515 5.6940 -1.5407 C 0 0 0 0 0 0 4.9189 6.4024 -2.5348 S 0 0 0 0 0 0 4.6632 5.2559 -3.4195 O 0 0 0 0 0 0 5.2902 7.7111 -3.0887 O 0 0 0 0 0 0 6.1880 5.9298 -1.4918 N 0 0 2 0 0 0 6.1314 4.6131 -0.8725 C 0 0 0 0 0 0 7.0113 4.6460 0.3774 C 0 0 0 0 0 0 6.5450 5.6988 1.2040 O 0 0 0 0 0 0 4.5918 8.6317 -0.2329 C 0 0 0 0 0 0 -4.1957 0.2375 -2.7875 H 0 0 0 0 0 0 -5.0400 0.6775 -4.2729 H 0 0 0 0 0 0 -3.4832 1.4148 -3.9055 H 0 0 0 0 0 0 -6.9689 1.9579 -3.8076 H 0 0 0 0 0 0 -8.1294 3.8010 -2.6281 H 0 0 0 0 0 0 -6.9394 5.0941 -0.8627 H 0 0 0 0 0 0 -4.6023 4.5405 -0.2802 H 0 0 0 0 0 0 -2.9669 1.6376 -1.5767 H 0 0 0 0 0 0 -1.6058 0.5700 -0.9606 H 0 0 0 0 0 0 0.5676 -0.5184 -0.5195 H 0 0 0 0 0 0 2.6087 0.8502 -0.1837 H 0 0 0 0 0 0 2.4883 3.3206 -0.2931 H 0 0 0 0 0 0 0.4468 6.8225 0.9687 H 0 0 0 0 0 0 2.2992 8.4350 1.2114 H 0 0 0 0 0 0 2.4871 4.9416 -2.3152 H 0 0 0 0 0 0 6.3361 6.6387 -0.7729 H 0 0 0 0 0 0 5.1020 4.3705 -0.6060 H 0 0 0 0 0 0 6.4692 3.8604 -1.5865 H 0 0 0 0 0 0 6.9541 3.6967 0.9123 H 0 0 0 0 0 0 8.0578 4.8121 0.1143 H 0 0 0 0 0 0 7.0650 5.7155 1.9954 H 0 0 0 0 0 0 4.6947 9.2467 -1.1275 H 0 0 0 0 0 0 4.3837 9.3032 0.6003 H 0 0 0 0 0 0 5.5456 8.1479 -0.0291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02299450 > 15.1298 > 0.000119637 > 1 > 28_S_25_29_48 > 28_S_25_29_48 > ZINC02299450-671 $$$$ ZINC02305377 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.7120 5.1694 -3.9590 C 0 0 0 0 0 0 -4.6810 5.9969 -3.1369 C 0 0 0 0 0 0 -5.3476 7.0898 -3.7293 C 0 0 0 0 0 0 -6.2466 7.8645 -2.9740 C 0 0 0 0 0 0 -6.4804 7.5471 -1.6239 C 0 0 0 0 0 0 -5.8170 6.4565 -1.0291 C 0 0 0 0 0 0 -4.9088 5.6690 -1.7811 C 0 0 0 0 0 0 -4.2240 4.5860 -1.2715 O 0 0 0 0 0 0 -4.3966 4.2575 0.1002 C 0 0 0 0 0 0 -3.5192 3.0463 0.4328 C 0 0 0 0 0 0 -2.1663 3.4701 0.5418 O 0 0 0 0 0 0 -1.2014 2.5216 0.7993 C 0 0 0 0 0 0 -1.4690 1.1473 1.0159 C 0 0 0 0 0 0 -0.4141 0.2514 1.2743 C 0 0 0 0 0 0 0.9140 0.7150 1.3197 C 0 0 0 0 0 0 1.1978 2.0828 1.1064 C 0 0 0 0 0 0 0.1328 2.9723 0.8484 C 0 0 0 0 0 0 2.5733 2.6025 1.1457 C 0 0 0 0 0 0 3.5852 1.8447 1.3782 N 0 0 0 0 0 0 4.8044 2.4319 1.3903 N 0 0 0 0 0 0 5.9615 1.7687 1.5570 C 0 0 0 0 0 0 6.0245 0.5537 1.7413 O 0 0 0 0 0 0 7.2518 2.5923 1.5386 C 0 0 0 0 0 0 7.2767 3.4336 0.3028 C 0 0 0 0 0 0 6.7073 4.6468 0.2479 N 0 0 0 0 0 0 6.8323 5.2289 -1.0040 N 0 0 0 0 0 0 7.5035 4.4476 -1.8506 C 0 0 0 0 0 0 8.0400 2.9110 -1.1960 S 0 0 0 0 0 0 7.7634 4.8031 -3.1563 N 0 0 0 0 0 0 -4.0531 4.1353 -4.0115 H 0 0 0 0 0 0 -3.6165 5.5506 -4.9755 H 0 0 0 0 0 0 -2.7246 5.1793 -3.4964 H 0 0 0 0 0 0 -5.1719 7.3393 -4.7656 H 0 0 0 0 0 0 -6.7554 8.7014 -3.4302 H 0 0 0 0 0 0 -7.1700 8.1411 -1.0422 H 0 0 0 0 0 0 -6.0243 6.2460 0.0083 H 0 0 0 0 0 0 -5.4415 3.9998 0.2785 H 0 0 0 0 0 0 -4.1373 5.0972 0.7469 H 0 0 0 0 0 0 -3.6361 2.2793 -0.3345 H 0 0 0 0 0 0 -3.8402 2.6246 1.3864 H 0 0 0 0 0 0 -2.4735 0.7537 0.9897 H 0 0 0 0 0 0 -0.6227 -0.7958 1.4383 H 0 0 0 0 0 0 1.7132 0.0140 1.5188 H 0 0 0 0 0 0 0.3305 4.0213 0.6817 H 0 0 0 0 0 0 2.7166 3.6700 0.9678 H 0 0 0 0 0 0 4.8244 3.4290 1.2167 H 0 0 0 0 0 0 7.3026 3.2260 2.4238 H 0 0 0 0 0 0 8.1190 1.9318 1.5498 H 0 0 0 0 0 0 7.2807 5.6048 -3.5324 H 0 0 0 0 0 0 8.0603 4.1019 -3.8166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02305377 > -1.01928 > 6.48816e-05 > 1 > ZINC02305377-672 $$$$ ZINC02308118 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.1811 -7.2224 -10.4322 C 0 0 0 0 0 0 -5.1963 -6.3456 -9.6891 C 0 0 0 0 0 0 -4.5479 -5.4761 -8.6064 C 0 0 0 0 0 0 -5.5661 -4.7078 -7.9822 O 0 0 0 0 0 0 -5.2068 -3.8479 -6.9679 C 0 0 0 0 0 0 -6.2414 -3.1033 -6.3688 C 0 0 0 0 0 0 -5.9699 -2.1987 -5.3239 C 0 0 0 0 0 0 -4.6506 -2.0219 -4.8573 C 0 0 0 0 0 0 -3.6086 -2.7666 -5.4551 C 0 0 0 0 0 0 -3.8815 -3.6712 -6.5001 C 0 0 0 0 0 0 -4.3936 -1.0706 -3.7644 C 0 0 0 0 0 0 -3.2132 -0.8649 -3.2998 N 0 0 0 0 0 0 -3.0920 0.0335 -2.2918 N 0 0 0 0 0 0 -1.9397 0.3686 -1.6945 C 0 0 0 0 0 0 -0.8476 -0.1105 -1.9974 O 0 0 0 0 0 0 -2.1266 1.3857 -0.6137 C 0 0 0 0 0 0 -1.1985 1.8410 0.2877 C 0 0 0 0 0 0 -1.8956 2.7758 1.0385 N 0 0 0 0 0 0 -3.1803 2.8738 0.6196 N 0 0 0 0 0 0 -3.3348 2.0517 -0.3688 N 0 0 0 0 0 0 -1.4460 3.5919 2.1006 C 0 0 0 0 0 0 -1.5853 5.0119 2.1037 C 0 0 0 0 0 0 -1.1056 5.5127 3.2103 N 0 0 0 0 0 0 -0.6494 4.3986 3.9342 O 0 0 0 0 0 0 -0.8782 3.2109 3.2189 N 0 0 0 0 0 0 -2.1336 5.8340 1.1075 N 0 0 0 0 0 0 0.2131 1.5418 0.4990 C 0 0 0 0 0 0 1.1732 1.9411 -0.4545 C 0 0 0 0 0 0 2.5387 1.6597 -0.2556 C 0 0 0 0 0 0 2.9552 0.9737 0.9009 C 0 0 0 0 0 0 2.0031 0.5650 1.8537 C 0 0 0 0 0 0 0.6380 0.8451 1.6503 C 0 0 0 0 0 0 -3.4242 -6.6148 -10.9292 H 0 0 0 0 0 0 -3.6709 -7.9013 -9.7482 H 0 0 0 0 0 0 -4.6739 -7.8271 -11.1939 H 0 0 0 0 0 0 -5.9590 -6.9788 -9.2344 H 0 0 0 0 0 0 -5.7147 -5.7051 -10.4036 H 0 0 0 0 0 0 -3.8015 -4.8196 -9.0568 H 0 0 0 0 0 0 -4.0491 -6.1106 -7.8718 H 0 0 0 0 0 0 -7.2556 -3.2306 -6.7180 H 0 0 0 0 0 0 -6.7856 -1.6427 -4.8852 H 0 0 0 0 0 0 -2.5890 -2.6492 -5.1149 H 0 0 0 0 0 0 -3.0531 -4.2171 -6.9246 H 0 0 0 0 0 0 -5.2480 -0.5328 -3.3494 H 0 0 0 0 0 0 -3.9307 0.4931 -1.9659 H 0 0 0 0 0 0 -2.4553 5.4627 0.2256 H 0 0 0 0 0 0 -2.1203 6.8370 1.2153 H 0 0 0 0 0 0 0.8624 2.4577 -1.3510 H 0 0 0 0 0 0 3.2653 1.9650 -0.9943 H 0 0 0 0 0 0 4.0022 0.7552 1.0534 H 0 0 0 0 0 0 2.3184 0.0338 2.7399 H 0 0 0 0 0 0 -0.0848 0.5244 2.3867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02308118 > 42.3067 > 0.000108864 > 1 > ZINC02308118-673 $$$$ ZINC02308373 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.1622 -2.2589 9.1629 C 0 0 0 0 0 0 -4.8525 -0.8816 9.2923 O 0 0 0 0 0 0 -5.8670 -0.1564 9.9734 C 0 0 0 0 0 0 -5.4322 1.3083 10.0680 C 0 0 0 0 0 0 -5.0561 1.7818 8.7472 N 0 0 0 0 0 0 -4.8387 3.0585 8.4186 C 0 0 0 0 0 0 -5.0056 3.9662 9.2315 O 0 0 0 0 0 0 -4.4125 3.2990 7.0162 C 0 0 0 0 0 0 -4.7911 4.4180 6.2148 C 0 0 0 0 0 0 -4.1963 4.3496 4.9304 C 0 0 0 0 0 0 -4.3693 5.2622 3.9303 N 0 0 0 0 0 0 -5.1859 6.2901 4.2667 C 0 0 0 0 0 0 -5.4384 7.3027 3.3176 C 0 0 0 0 0 0 -6.2787 8.3908 3.6162 C 0 0 0 0 0 0 -6.8823 8.4781 4.8818 C 0 0 0 0 0 0 -6.6417 7.4766 5.8399 C 0 0 0 0 0 0 -5.8023 6.3789 5.5580 C 0 0 0 0 0 0 -5.6048 5.4398 6.5183 N 0 0 0 0 0 0 -3.4413 3.1791 4.9321 N 0 0 0 0 0 0 -3.5741 2.5779 6.1929 C 0 0 0 0 0 0 -2.9078 1.3958 6.5396 N 0 0 0 0 0 0 -2.6774 2.7035 3.8412 C 0 0 0 0 0 0 -2.8999 1.4036 3.3337 C 0 0 0 0 0 0 -2.1417 0.9316 2.2431 C 0 0 0 0 0 0 -1.1622 1.7608 1.6643 C 0 0 0 0 0 0 -0.9368 3.0601 2.1592 C 0 0 0 0 0 0 -1.6962 3.5307 3.2499 C 0 0 0 0 0 0 -0.2213 1.1519 0.2679 S 0 0 0 0 0 0 0.4177 -0.1196 0.6285 O 0 0 0 0 0 0 0.5498 2.2630 -0.3041 O 0 0 0 0 0 0 -1.4313 0.7853 -0.8666 N 0 0 0 0 0 0 -5.2754 -2.7322 10.1393 H 0 0 0 0 0 0 -6.0811 -2.4061 8.5938 H 0 0 0 0 0 0 -4.3557 -2.7681 8.6351 H 0 0 0 0 0 0 -6.0286 -0.5644 10.9725 H 0 0 0 0 0 0 -6.8104 -0.2328 9.4298 H 0 0 0 0 0 0 -4.5756 1.4078 10.7362 H 0 0 0 0 0 0 -6.2371 1.9193 10.4808 H 0 0 0 0 0 0 -4.8916 1.0783 8.0409 H 0 0 0 0 0 0 -4.9765 7.2402 2.3435 H 0 0 0 0 0 0 -6.4578 9.1560 2.8746 H 0 0 0 0 0 0 -7.5284 9.3105 5.1209 H 0 0 0 0 0 0 -7.1060 7.5469 6.8127 H 0 0 0 0 0 0 -2.2312 0.9649 5.9229 H 0 0 0 0 0 0 -2.8574 1.0366 7.4854 H 0 0 0 0 0 0 -3.6550 0.7717 3.7794 H 0 0 0 0 0 0 -2.3011 -0.0594 1.8428 H 0 0 0 0 0 0 -0.1863 3.6884 1.7016 H 0 0 0 0 0 0 -1.5308 4.5290 3.6302 H 0 0 0 0 0 0 -1.7814 1.6563 -1.2592 H 0 0 0 0 0 0 -1.0149 0.2088 -1.5945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02308373 > 46.1821 > 7.43045e-05 > 1 > ZINC02308373-674 $$$$ ZINC02308715 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.5502 1.7863 -1.7991 C 0 0 0 0 0 0 -1.5395 2.2084 -0.7527 C 0 0 0 0 0 0 -1.0621 1.2752 0.1885 C 0 0 0 0 0 0 -0.1261 1.6751 1.1602 C 0 0 0 0 0 0 0.3349 3.0056 1.1963 C 0 0 0 0 0 0 -0.1399 3.9537 0.2557 C 0 0 0 0 0 0 -1.0773 3.5400 -0.7120 C 0 0 0 0 0 0 0.2540 5.2733 0.2148 O 0 0 0 0 0 0 1.1895 5.7287 1.1832 C 0 0 0 0 0 0 1.4696 7.2165 0.9467 C 0 0 0 0 0 0 0.3770 7.9797 1.4421 O 0 0 0 0 0 0 0.4200 9.3491 1.3046 C 0 0 0 0 0 0 1.5023 10.0629 0.7339 C 0 0 0 0 0 0 1.4577 11.4678 0.6370 C 0 0 0 0 0 0 0.3349 12.1864 1.1064 C 0 0 0 0 0 0 -0.7421 11.4743 1.6744 C 0 0 0 0 0 0 -0.6961 10.0700 1.7713 C 0 0 0 0 0 0 0.2620 13.6532 1.0170 C 0 0 0 0 0 0 1.2138 14.3565 0.5154 N 0 0 0 0 0 0 1.0376 15.6979 0.4834 N 0 0 0 0 0 0 1.9096 16.5626 -0.0629 C 0 0 0 0 0 0 2.9768 16.2179 -0.5694 O 0 0 0 0 0 0 1.5465 18.0491 -0.0171 C 0 0 0 0 0 0 0.1695 18.2333 -0.5703 C 0 0 0 0 0 0 -0.9314 18.1117 0.1864 N 0 0 0 0 0 0 -2.0940 18.2984 -0.5450 N 0 0 0 0 0 0 -1.8377 18.5706 -1.8249 C 0 0 0 0 0 0 -0.1393 18.6127 -2.2623 S 0 0 0 0 0 0 -2.8262 18.8007 -2.7570 N 0 0 0 0 0 0 -3.5631 1.9480 -1.4297 H 0 0 0 0 0 0 -2.4230 2.3616 -2.7166 H 0 0 0 0 0 0 -2.4383 0.7304 -2.0467 H 0 0 0 0 0 0 -1.4114 0.2527 0.1701 H 0 0 0 0 0 0 0.2393 0.9590 1.8816 H 0 0 0 0 0 0 1.0519 3.2724 1.9569 H 0 0 0 0 0 0 -1.4427 4.2614 -1.4284 H 0 0 0 0 0 0 0.8199 5.5740 2.1980 H 0 0 0 0 0 0 2.1200 5.1701 1.0716 H 0 0 0 0 0 0 2.3753 7.4976 1.4860 H 0 0 0 0 0 0 1.6361 7.4014 -0.1158 H 0 0 0 0 0 0 2.3808 9.5592 0.3615 H 0 0 0 0 0 0 2.2952 11.9913 0.1971 H 0 0 0 0 0 0 -1.6132 11.9982 2.0404 H 0 0 0 0 0 0 -1.5272 9.5348 2.2072 H 0 0 0 0 0 0 -0.6396 14.1396 1.3940 H 0 0 0 0 0 0 0.1650 16.0457 0.8606 H 0 0 0 0 0 0 1.5887 18.4120 1.0098 H 0 0 0 0 0 0 2.2584 18.6278 -0.6058 H 0 0 0 0 0 0 -3.7786 18.5907 -2.5000 H 0 0 0 0 0 0 -2.6052 18.7766 -3.7401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02308715 > 1.45871 > 7.87173e-05 > 1 > ZINC02308715-675 $$$$ ZINC02309709 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.5878 -4.5149 1.0832 C 0 0 0 0 0 0 7.2702 -3.6837 -0.0232 O 0 0 0 0 0 0 6.3716 -2.6542 0.1574 C 0 0 0 0 0 0 5.7237 -2.3849 1.3869 C 0 0 0 0 0 0 4.8147 -1.3179 1.4975 C 0 0 0 0 0 0 4.5342 -0.4967 0.3866 C 0 0 0 0 0 0 5.1803 -0.7658 -0.8389 C 0 0 0 0 0 0 6.0959 -1.8399 -0.9640 C 0 0 0 0 0 0 6.7515 -2.1515 -2.1364 O 0 0 0 0 0 0 6.4696 -1.3964 -3.3044 C 0 0 0 0 0 0 3.5770 0.6216 0.5032 C 0 0 0 0 0 0 4.0140 1.9143 0.9299 C 0 0 0 0 0 0 3.0845 2.9909 1.0492 C 0 0 0 0 0 0 1.3617 1.5429 0.3437 C 0 0 0 0 0 0 2.2016 0.3965 0.1889 C 0 0 0 0 0 0 1.4364 -0.7647 -0.2627 C 0 0 0 0 0 0 0.0937 -0.4687 -0.4274 C 0 0 0 0 0 0 -0.3114 1.1848 -0.0454 S 0 0 0 0 0 0 -1.0595 -1.3294 -0.7928 C 0 0 0 0 0 0 -1.1301 -2.4659 -0.3312 O 0 0 0 0 0 0 -1.9316 -0.8179 -1.6831 N 0 0 0 0 0 0 -3.1344 -1.3875 -2.1836 C 0 0 0 0 0 0 -3.8506 -2.4155 -1.5222 C 0 0 0 0 0 0 -5.0490 -2.9122 -2.0701 C 0 0 0 0 0 0 -5.5484 -2.3849 -3.2753 C 0 0 0 0 0 0 -4.8491 -1.3556 -3.9320 C 0 0 0 0 0 0 -3.6504 -0.8570 -3.3863 C 0 0 0 0 0 0 2.0412 -2.0214 -0.4933 N 0 0 0 0 0 0 3.4158 4.2359 1.4480 N 0 0 0 0 0 0 5.4226 2.1402 1.2486 C 0 0 0 0 0 0 6.5314 2.3339 1.5041 N 0 0 0 0 0 0 6.7077 -5.0439 1.4510 H 0 0 0 0 0 0 8.3147 -5.2648 0.7709 H 0 0 0 0 0 0 8.0349 -3.9430 1.8973 H 0 0 0 0 0 0 5.9092 -2.9884 2.2626 H 0 0 0 0 0 0 4.3332 -1.1413 2.4490 H 0 0 0 0 0 0 4.9577 -0.1373 -1.6871 H 0 0 0 0 0 0 6.7463 -0.3490 -3.1785 H 0 0 0 0 0 0 7.0534 -1.7925 -4.1354 H 0 0 0 0 0 0 5.4166 -1.4654 -3.5802 H 0 0 0 0 0 0 -1.6784 0.0652 -2.0920 H 0 0 0 0 0 0 -3.5075 -2.8396 -0.5902 H 0 0 0 0 0 0 -5.5871 -3.7004 -1.5628 H 0 0 0 0 0 0 -6.4679 -2.7695 -3.6942 H 0 0 0 0 0 0 -5.2341 -0.9506 -4.8570 H 0 0 0 0 0 0 -3.1322 -0.0685 -3.9120 H 0 0 0 0 0 0 1.4646 -2.8495 -0.6269 H 0 0 0 0 0 0 3.0092 -2.2243 -0.2647 H 0 0 0 0 0 0 4.3689 4.4813 1.6959 H 0 0 0 0 0 0 2.7516 4.9914 1.5425 H 0 0 0 0 0 0 1.7866 2.7695 0.7511 N 0 3 0 0 0 0 1.0863 3.5122 0.8288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 29 1 0 0 0 13 51 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 51 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02309709 > 130.126 > 9.46288e-05 > 1 > ZINC02309709-676 $$$$ ZINC02310876 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.3490 -0.2525 0.5824 C 0 0 0 0 0 0 -2.3872 1.1535 0.5664 C 0 0 0 0 0 0 -1.2020 1.8855 0.3690 C 0 0 0 0 0 0 0.0249 1.2127 0.1871 C 0 0 0 0 0 0 0.0781 -0.2110 0.2038 C 0 0 0 0 0 0 -1.1256 -0.9258 0.4025 C 0 0 0 0 0 0 1.4518 -0.5760 0.0011 C 0 0 0 0 0 0 2.1578 -1.7984 -0.0814 C 0 0 0 0 0 0 3.5508 -1.8202 -0.2846 C 0 0 0 0 0 0 4.2627 -0.6134 -0.4079 C 0 0 0 0 0 0 3.5806 0.6146 -0.3316 C 0 0 0 0 0 0 2.1841 0.6391 -0.1311 C 0 0 0 0 0 0 1.3088 1.7248 -0.0232 N 0 0 0 0 0 0 1.6632 3.1331 -0.1043 C 0 0 0 0 0 0 1.9104 3.7471 1.2868 C 0 0 2 0 0 0 1.0071 3.6254 1.8873 H 0 0 0 0 0 0 2.2710 5.2404 1.2064 C 0 0 0 0 0 0 1.9152 5.8646 2.4331 O 0 0 0 0 0 0 2.1883 7.2048 2.5910 C 0 0 0 0 0 0 2.7680 8.0274 1.5941 C 0 0 0 0 0 0 3.0089 9.3924 1.8475 C 0 0 0 0 0 0 2.6767 9.9623 3.0976 C 0 0 0 0 0 0 2.0991 9.1416 4.0888 C 0 0 0 0 0 0 1.8586 7.7776 3.8344 C 0 0 0 0 0 0 2.9162 11.3841 3.3919 C 0 0 0 0 0 0 3.4360 12.1882 2.5335 N 0 0 0 0 0 0 3.6018 13.4797 2.9318 N 0 0 0 0 0 0 4.1299 14.4679 2.1738 C 0 0 0 0 0 0 4.3083 16.0229 2.6889 S 0 0 0 0 0 0 4.4986 14.0569 0.9508 N 0 0 0 0 0 0 2.9748 3.0487 1.9078 O 0 0 0 0 0 0 -3.2579 -0.8167 0.7336 H 0 0 0 0 0 0 -3.3259 1.6701 0.7054 H 0 0 0 0 0 0 -1.2418 2.9642 0.3588 H 0 0 0 0 0 0 -1.1025 -2.0053 0.4175 H 0 0 0 0 0 0 1.6173 -2.7282 0.0156 H 0 0 0 0 0 0 4.0728 -2.7643 -0.3432 H 0 0 0 0 0 0 5.3323 -0.6291 -0.5600 H 0 0 0 0 0 0 4.1364 1.5364 -0.4214 H 0 0 0 0 0 0 2.5446 3.2428 -0.7367 H 0 0 0 0 0 0 0.8572 3.6607 -0.6151 H 0 0 0 0 0 0 3.3304 5.3696 0.9770 H 0 0 0 0 0 0 1.6962 5.7118 0.4076 H 0 0 0 0 0 0 3.0395 7.6373 0.6256 H 0 0 0 0 0 0 3.4533 9.9983 1.0714 H 0 0 0 0 0 0 1.8361 9.5496 5.0542 H 0 0 0 0 0 0 1.4180 7.1584 4.6024 H 0 0 0 0 0 0 2.6344 11.7484 4.3817 H 0 0 0 0 0 0 3.3020 13.7118 3.8700 H 0 0 0 0 0 0 4.3550 13.0859 0.7197 H 0 0 0 0 0 0 4.9050 14.7226 0.3128 H 0 0 0 0 0 0 2.7422 2.1293 1.9344 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02310876 > 15_R_31_17_14_16 > -6.13618 > 8.94147e-05 > 1 > 15_R_31_17_14_16 > 15_R_31_17_14_16 > ZINC02310876-677 $$$$ ZINC02316433 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.7654 5.3146 -0.7229 C 0 0 0 0 0 0 3.3361 4.8115 -0.4869 C 0 0 0 0 0 0 3.1907 3.3049 -0.7266 C 0 0 0 0 0 0 1.8395 2.9432 -0.4825 O 0 0 0 0 0 0 1.4709 1.6272 -0.6550 C 0 0 0 0 0 0 0.1139 1.3143 -0.4455 C 0 0 0 0 0 0 -0.3555 -0.0046 -0.5988 C 0 0 0 0 0 0 0.5319 -1.0429 -0.9522 C 0 0 0 0 0 0 1.8928 -0.7317 -1.1814 C 0 0 0 0 0 0 2.3598 0.5896 -1.0303 C 0 0 0 0 0 0 0.0142 -2.4441 -1.1176 C 0 0 0 0 0 0 -1.1065 -2.6248 -1.5882 O 0 0 0 0 0 0 0.8600 -3.3802 -0.6348 N 0 0 0 0 0 0 0.8082 -4.7424 -0.6305 C 0 0 0 0 0 0 -0.3390 -5.7374 -1.3429 S 0 0 0 0 0 0 1.8808 -5.1886 0.0838 N 0 0 0 0 0 0 2.3312 -6.5227 0.2799 C 0 0 0 0 0 0 2.6345 -6.9374 1.5950 C 0 0 0 0 0 0 3.1377 -8.2323 1.8323 C 0 0 0 0 0 0 3.3494 -9.1109 0.7518 C 0 0 0 0 0 0 3.0737 -8.6977 -0.5660 C 0 0 0 0 0 0 2.5754 -7.4012 -0.8029 C 0 0 0 0 0 0 4.0089 -10.7514 1.0566 S 0 0 0 0 0 0 3.7059 -11.0790 2.4586 O 0 0 0 0 0 0 3.4973 -11.6325 -0.0093 O 0 0 0 0 0 0 5.6641 -10.4902 0.9050 N 0 0 0 0 0 0 6.2947 -10.5781 -0.2175 C 0 0 0 0 0 0 5.7718 -10.9459 -1.4346 N 0 0 0 0 0 0 7.6367 -10.2926 -0.2694 N 0 0 0 0 0 0 5.0850 5.1283 -1.7487 H 0 0 0 0 0 0 4.8332 6.3882 -0.5445 H 0 0 0 0 0 0 5.4729 4.8221 -0.0553 H 0 0 0 0 0 0 2.6492 5.3488 -1.1419 H 0 0 0 0 0 0 3.0325 5.0456 0.5341 H 0 0 0 0 0 0 3.8554 2.7577 -0.0562 H 0 0 0 0 0 0 3.4661 3.0657 -1.7552 H 0 0 0 0 0 0 -0.5758 2.0991 -0.1697 H 0 0 0 0 0 0 -1.4041 -0.2201 -0.4434 H 0 0 0 0 0 0 2.5892 -1.4957 -1.4954 H 0 0 0 0 0 0 3.4047 0.7852 -1.2168 H 0 0 0 0 0 0 1.6686 -2.9593 -0.2167 H 0 0 0 0 0 0 2.3704 -4.5105 0.6435 H 0 0 0 0 0 0 2.4725 -6.2747 2.4328 H 0 0 0 0 0 0 3.3631 -8.5605 2.8368 H 0 0 0 0 0 0 3.2499 -9.3761 -1.3874 H 0 0 0 0 0 0 2.3741 -7.0912 -1.8187 H 0 0 0 0 0 0 4.8488 -11.3723 -1.4799 H 0 0 0 0 0 0 6.2978 -11.0958 -2.2808 H 0 0 0 0 0 0 8.1543 -10.0516 0.5644 H 0 0 0 0 0 0 8.2245 -10.3521 -1.0853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02316433 > 19.2098 > 7.3844e-05 > 1 > ZINC02316433-678 $$$$ ZINC02318842 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2733 5.3080 -2.3879 C 0 0 0 0 0 0 -1.1216 4.6143 -1.4838 O 0 0 0 0 0 0 -0.5537 3.6745 -0.6442 C 0 0 0 0 0 0 0.8286 3.3630 -0.6249 C 0 0 0 0 0 0 1.3281 2.3919 0.2634 C 0 0 0 0 0 0 0.4556 1.7240 1.1411 C 0 0 0 0 0 0 -0.9189 2.0242 1.1319 C 0 0 0 0 0 0 -1.4262 2.9972 0.2380 C 0 0 0 0 0 0 -2.7901 3.3756 0.1519 N 0 0 0 0 0 0 -3.8879 2.8816 0.7480 C 0 0 0 0 0 0 -3.8765 1.9603 1.5604 O 0 0 0 0 0 0 -5.2263 3.5410 0.3810 C 0 0 2 0 0 0 -5.5126 4.1392 1.2478 H 0 0 0 0 0 0 -6.3161 2.4978 0.1220 C 0 0 0 0 0 0 -7.6789 3.1730 0.0375 C 0 0 0 0 0 0 -8.6343 2.6741 0.6222 O 0 0 0 0 0 0 -7.8356 4.2946 -0.6794 N 0 0 0 0 0 0 -6.9009 4.9803 -1.4439 C 0 0 0 0 0 0 -7.3919 5.7747 -2.3346 N 0 0 0 0 0 0 -6.4131 6.4115 -3.0249 N 0 0 0 0 0 0 -6.6804 7.3295 -4.0419 C 0 0 0 0 0 0 -7.9266 7.6957 -4.3950 C 0 0 0 0 0 0 -5.4780 7.9154 -4.6648 C 0 0 0 0 0 0 -4.3608 7.1043 -4.9710 C 0 0 0 0 0 0 -3.2105 7.6602 -5.5630 C 0 0 0 0 0 0 -3.1658 9.0337 -5.8617 C 0 0 0 0 0 0 -4.2759 9.8507 -5.5731 C 0 0 0 0 0 0 -5.4257 9.2915 -4.9810 C 0 0 0 0 0 0 -2.0456 9.5609 -6.4310 O 0 0 0 0 0 0 -5.1292 4.6711 -1.0385 S 0 0 0 0 0 0 0.4845 5.8876 -1.8590 H 0 0 0 0 0 0 0.2143 4.6231 -3.0830 H 0 0 0 0 0 0 -0.8687 6.0055 -2.9774 H 0 0 0 0 0 0 1.5292 3.8548 -1.2817 H 0 0 0 0 0 0 2.3833 2.1596 0.2724 H 0 0 0 0 0 0 0.8384 0.9798 1.8246 H 0 0 0 0 0 0 -1.5592 1.4959 1.8213 H 0 0 0 0 0 0 -2.9512 4.1229 -0.5086 H 0 0 0 0 0 0 -6.1247 1.9467 -0.7992 H 0 0 0 0 0 0 -6.3512 1.7607 0.9264 H 0 0 0 0 0 0 -8.7866 4.6219 -0.7419 H 0 0 0 0 0 0 -5.4540 6.2187 -2.7485 H 0 0 0 0 0 0 -8.0993 8.4198 -5.1766 H 0 0 0 0 0 0 -8.7975 7.2764 -3.9136 H 0 0 0 0 0 0 -4.3866 6.0445 -4.7652 H 0 0 0 0 0 0 -2.3635 7.0309 -5.7944 H 0 0 0 0 0 0 -4.2586 10.9069 -5.7974 H 0 0 0 0 0 0 -6.2676 9.9290 -4.7548 H 0 0 0 0 0 0 -2.1149 10.4830 -6.6235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02318842 > 12_S_30_10_14_13 > -51.1301 > 8.84737e-05 > 1 > 12_S_30_10_14_13 > 12_S_30_10_14_13 > ZINC02318842-679 $$$$ ZINC02320793 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.6111 -1.9895 0.3323 C 0 0 0 0 0 0 1.5927 -0.4934 0.0975 C 0 0 0 0 0 0 2.8018 0.2186 -0.0321 C 0 0 0 0 0 0 2.7847 1.6092 -0.2527 C 0 0 0 0 0 0 1.5587 2.3060 -0.3406 C 0 0 0 0 0 0 0.3513 1.5853 -0.2220 C 0 0 0 0 0 0 0.3669 0.1946 -0.0012 C 0 0 0 0 0 0 1.4996 3.6331 -0.5730 N 0 0 0 0 0 0 2.2258 4.7291 -0.1726 C 0 0 0 0 0 0 1.6999 5.8770 -0.5620 N 0 0 0 0 0 0 2.4182 6.9254 -0.1721 C 0 0 0 0 0 0 3.5432 6.9086 0.5387 N 0 0 0 0 0 0 3.9099 5.6815 0.8502 C 0 0 0 0 0 0 3.3318 4.5450 0.5337 N 0 0 0 0 0 0 5.0496 5.5842 1.5814 N 0 0 0 0 0 0 1.8758 8.2962 -0.5341 C 0 0 0 0 0 0 2.4229 8.8507 -1.8505 C 0 0 0 0 0 0 1.7015 9.5270 -2.5862 O 0 0 0 0 0 0 3.9074 8.6086 -2.1656 C 0 0 0 0 0 0 4.5066 9.4979 -3.6422 S 0 0 0 0 0 0 4.2879 11.1682 -3.1220 C 0 0 0 0 0 0 3.9635 12.1370 -3.9832 N 0 0 0 0 0 0 3.8610 13.3508 -3.3157 C 0 0 0 0 0 0 3.5164 14.5968 -3.8816 C 0 0 0 0 0 0 3.4503 15.7655 -3.0977 C 0 0 0 0 0 0 3.7338 15.7063 -1.7199 C 0 0 0 0 0 0 4.0828 14.4788 -1.1256 C 0 0 0 0 0 0 4.1438 13.3172 -1.9183 C 0 0 0 0 0 0 4.5518 11.6731 -1.4426 S 0 0 0 0 0 0 0.7369 -2.3056 0.9021 H 0 0 0 0 0 0 1.6112 -2.5197 -0.6203 H 0 0 0 0 0 0 2.5000 -2.2849 0.8904 H 0 0 0 0 0 0 3.7492 -0.2959 0.0345 H 0 0 0 0 0 0 3.7233 2.1333 -0.3559 H 0 0 0 0 0 0 -0.6003 2.0915 -0.2927 H 0 0 0 0 0 0 -0.5672 -0.3401 0.0910 H 0 0 0 0 0 0 0.6456 3.9304 -1.0125 H 0 0 0 0 0 0 5.4565 4.6704 1.6941 H 0 0 0 0 0 0 5.6216 6.4042 1.6873 H 0 0 0 0 0 0 0.7893 8.2443 -0.6018 H 0 0 0 0 0 0 2.1104 8.9993 0.2643 H 0 0 0 0 0 0 4.5145 8.8750 -1.3008 H 0 0 0 0 0 0 4.0541 7.5426 -2.3375 H 0 0 0 0 0 0 3.2998 14.6383 -4.9381 H 0 0 0 0 0 0 3.1822 16.7077 -3.5555 H 0 0 0 0 0 0 3.6831 16.6058 -1.1203 H 0 0 0 0 0 0 4.3036 14.4236 -0.0697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC02320793 > -200.65 > 6.31718e-05 > 1 > ZINC02320793-680 $$$$ ZINC02323195 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5438 -1.0539 -0.9944 C 0 0 0 0 0 0 0.0923 0.0185 -0.1083 C 0 0 0 0 0 0 -0.5554 1.2686 0.1571 C 0 0 0 0 0 0 0.0804 2.2383 0.9944 C 0 0 0 0 0 0 1.9254 0.7947 1.2964 C 0 0 0 0 0 0 1.3657 -0.1959 0.4890 C 0 0 0 0 0 0 2.3474 -1.3085 0.4673 C 0 0 0 0 0 0 2.2379 -2.4823 -0.1986 C 0 0 0 0 0 0 3.2274 -3.5601 -0.2670 C 0 0 0 0 0 0 4.3262 -3.4655 -1.1448 C 0 0 0 0 0 0 5.2521 -4.5218 -1.2455 C 0 0 0 0 0 0 5.0785 -5.7025 -0.4815 C 0 0 0 0 0 0 3.9596 -5.8012 0.3687 C 0 0 0 0 0 0 3.0338 -4.7453 0.4694 C 0 0 0 0 0 0 5.9332 -6.7816 -0.5149 O 0 0 0 0 0 0 7.0864 -6.6999 -1.3545 C 0 0 0 0 0 0 7.9152 -7.9810 -1.2346 C 0 0 0 0 0 0 8.9823 -8.0578 -1.8384 O 0 0 0 0 0 0 7.3987 -8.9431 -0.4508 N 0 0 0 0 0 0 7.8985 -10.2330 -0.1225 C 0 0 0 0 0 0 7.2386 -10.9327 0.9113 C 0 0 0 0 0 0 7.6642 -12.2203 1.2912 C 0 0 0 0 0 0 8.7533 -12.8243 0.6363 C 0 0 0 0 0 0 9.4136 -12.1391 -0.4003 C 0 0 0 0 0 0 8.9895 -10.8512 -0.7817 C 0 0 0 0 0 0 3.4656 -0.8826 1.3190 C 0 0 0 0 0 0 3.2175 0.3503 1.7970 C 0 0 0 0 0 0 4.0594 1.1041 2.6663 C 0 0 0 0 0 0 4.6740 1.7850 3.3683 N 0 0 0 0 0 0 4.7144 -1.6829 1.6574 C 0 0 0 0 0 0 -0.4532 3.4394 1.2987 N 0 0 0 0 0 0 -1.8633 1.5717 -0.4176 C 0 0 0 0 0 0 -2.8964 1.8211 -0.8666 N 0 0 0 0 0 0 0.0908 -1.2517 -1.8588 H 0 0 0 0 0 0 -0.6733 -1.9782 -0.4303 H 0 0 0 0 0 0 -1.5265 -0.8008 -1.3893 H 0 0 0 0 0 0 1.3716 -2.6966 -0.7967 H 0 0 0 0 0 0 4.4712 -2.5774 -1.7425 H 0 0 0 0 0 0 6.0854 -4.4018 -1.9214 H 0 0 0 0 0 0 3.8088 -6.7008 0.9479 H 0 0 0 0 0 0 2.1803 -4.8505 1.1234 H 0 0 0 0 0 0 6.7952 -6.5756 -2.3985 H 0 0 0 0 0 0 7.7144 -5.8557 -1.0659 H 0 0 0 0 0 0 6.5315 -8.6700 -0.0130 H 0 0 0 0 0 0 6.4008 -10.4875 1.4273 H 0 0 0 0 0 0 7.1552 -12.7462 2.0860 H 0 0 0 0 0 0 9.0815 -13.8123 0.9265 H 0 0 0 0 0 0 10.2479 -12.6012 -0.9079 H 0 0 0 0 0 0 9.5174 -10.3642 -1.5873 H 0 0 0 0 0 0 5.3607 -1.7771 0.7848 H 0 0 0 0 0 0 5.3012 -1.2133 2.4476 H 0 0 0 0 0 0 4.4544 -2.6825 2.0065 H 0 0 0 0 0 0 -1.3571 3.7305 0.9421 H 0 0 0 0 0 0 0.0023 4.1199 1.8914 H 0 0 0 0 0 0 1.2921 1.9637 1.5300 N 0 3 0 0 0 0 1.7646 2.6430 2.1335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 31 1 0 0 0 4 55 1 0 0 0 5 27 1 0 0 0 5 6 1 0 0 0 5 55 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 3 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 3 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02323195 > 96.3007 > 8.83841e-05 > 1 > ZINC02323195-681 $$$$ ZINC02323197 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0039 4.0266 -5.3577 C 0 0 0 0 0 0 0.2273 3.7879 -6.6504 C 0 0 0 0 0 0 -0.7684 4.7217 -7.0778 C 0 0 0 0 0 0 -1.3417 4.6073 -8.3815 C 0 0 0 0 0 0 -0.0049 2.7089 -8.8165 C 0 0 0 0 0 0 0.5338 2.7078 -7.5268 C 0 0 0 0 0 0 1.4060 1.5036 -7.4648 C 0 0 0 0 0 0 2.0079 0.8726 -6.4302 C 0 0 0 0 0 0 1.7957 1.0563 -4.9935 C 0 0 0 0 0 0 0.5020 0.9481 -4.4421 C 0 0 0 0 0 0 0.3083 1.0977 -3.0555 C 0 0 0 0 0 0 1.3971 1.3514 -2.1985 C 0 0 0 0 0 0 2.6987 1.4298 -2.7525 C 0 0 0 0 0 0 2.8944 1.2717 -4.1383 C 0 0 0 0 0 0 1.1142 1.4973 -0.8593 O 0 0 0 0 0 0 2.1732 1.9019 0.0098 C 0 0 0 0 0 0 1.6290 2.1311 1.4214 C 0 0 0 0 0 0 2.3070 2.7657 2.2252 O 0 0 0 0 0 0 0.4238 1.5944 1.6787 N 0 0 0 0 0 0 -0.3552 1.6077 2.8681 C 0 0 0 0 0 0 -1.4768 0.7509 2.9104 C 0 0 0 0 0 0 -2.3066 0.7111 4.0476 C 0 0 0 0 0 0 -2.0255 1.5335 5.1541 C 0 0 0 0 0 0 -0.9148 2.3968 5.1197 C 0 0 0 0 0 0 -0.0835 2.4378 3.9835 C 0 0 0 0 0 0 1.4491 0.9612 -8.8189 C 0 0 0 0 0 0 0.5959 1.6405 -9.6045 C 0 0 0 0 0 0 0.3454 1.3967 -10.9866 C 0 0 0 0 0 0 0.0828 1.2700 -12.1041 N 0 0 0 0 0 0 2.2980 -0.2183 -9.2653 C 0 0 0 0 0 0 -2.2774 5.4466 -8.8708 N 0 0 0 0 0 0 -1.1943 5.8047 -6.1948 C 0 0 0 0 0 0 -1.5379 6.6639 -5.5057 N 0 0 0 0 0 0 0.4768 3.6253 -4.4931 H 0 0 0 0 0 0 2.0006 3.5943 -5.4142 H 0 0 0 0 0 0 1.1745 5.0873 -5.1725 H 0 0 0 0 0 0 2.5838 -0.0158 -6.6513 H 0 0 0 0 0 0 -0.3470 0.7360 -5.0753 H 0 0 0 0 0 0 -0.6856 1.0127 -2.6400 H 0 0 0 0 0 0 3.5681 1.5997 -2.1348 H 0 0 0 0 0 0 3.8966 1.3228 -4.5405 H 0 0 0 0 0 0 2.9466 1.1342 0.0588 H 0 0 0 0 0 0 2.6277 2.8302 -0.3404 H 0 0 0 0 0 0 0.0395 1.0872 0.8962 H 0 0 0 0 0 0 -1.7096 0.1092 2.0735 H 0 0 0 0 0 0 -3.1590 0.0478 4.0732 H 0 0 0 0 0 0 -2.6602 1.5032 6.0285 H 0 0 0 0 0 0 -0.6972 3.0311 5.9669 H 0 0 0 0 0 0 0.7533 3.1194 3.9953 H 0 0 0 0 0 0 1.9392 -1.1415 -8.8081 H 0 0 0 0 0 0 2.2775 -0.3515 -10.3477 H 0 0 0 0 0 0 3.3387 -0.0742 -8.9720 H 0 0 0 0 0 0 -2.6741 5.3642 -9.7968 H 0 0 0 0 0 0 -2.6470 6.2153 -8.3215 H 0 0 0 0 0 0 -0.9162 3.6250 -9.2088 N 0 3 0 0 0 0 -1.2778 3.5518 -10.1642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 31 1 0 0 0 4 55 1 0 0 0 5 27 1 0 0 0 5 6 1 0 0 0 5 55 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 3 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 3 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02323197 > 97.2989 > 0.00011324 > 1 > ZINC02323197-682 $$$$ ZINC02326251 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.6356 3.7053 0.6905 C 0 0 0 0 0 0 2.7980 2.5181 0.2669 C 0 0 0 0 0 0 3.3268 1.2226 0.2226 C 0 0 0 0 0 0 2.4638 0.1996 -0.1888 C 0 0 0 0 0 0 1.1869 0.4571 -0.5255 N 0 0 0 0 0 0 0.7905 1.7151 -0.4490 C 0 0 0 0 0 0 1.5180 2.7650 -0.0729 N 0 0 0 0 0 0 -0.5281 1.8994 -0.8128 N 0 0 0 0 0 0 -1.3251 3.0082 -0.7586 C 0 0 0 0 0 0 -1.2863 5.0908 -0.4436 H 0 0 0 0 0 0 -2.6672 2.9480 -1.0617 N 0 0 0 0 0 0 -3.4548 4.2050 -1.1768 C 0 0 0 0 0 0 -3.0767 5.0403 -2.4172 C 0 0 0 0 0 0 -2.9733 6.4951 -2.0841 C 0 0 0 0 0 0 -4.0141 7.3434 -1.7997 C 0 0 0 0 0 0 -3.5023 8.5950 -1.5012 N 0 0 0 0 0 0 -4.0755 9.3974 -1.2761 H 0 0 0 0 0 0 -2.1274 8.6020 -1.6013 C 0 0 0 0 0 0 -1.7684 7.2781 -1.9902 C 0 0 0 0 0 0 -0.3919 7.0107 -2.1843 C 0 0 0 0 0 0 0.5805 8.0115 -1.9812 C 0 0 0 0 0 0 0.1960 9.3066 -1.5841 C 0 0 0 0 0 0 -1.1660 9.6047 -1.3950 C 0 0 0 0 0 0 -3.3041 1.7879 -1.4212 C 0 0 0 0 0 0 -4.0606 1.5268 -2.8736 S 0 0 0 0 0 0 -3.3568 0.8364 -0.4518 N 0 0 0 0 0 0 -2.8767 0.8880 0.8833 C 0 0 0 0 0 0 -3.2032 1.9516 1.7567 C 0 0 0 0 0 0 -2.6914 1.9678 3.0682 C 0 0 0 0 0 0 -1.8670 0.9189 3.5171 C 0 0 0 0 0 0 -1.5659 -0.1560 2.6595 C 0 0 0 0 0 0 -2.0781 -0.1778 1.3485 C 0 0 0 0 0 0 2.9266 -1.2383 -0.2812 C 0 0 0 0 0 0 3.9165 4.2992 -0.1794 H 0 0 0 0 0 0 3.0817 4.3428 1.3799 H 0 0 0 0 0 0 4.5486 3.3825 1.1914 H 0 0 0 0 0 0 4.3560 1.0189 0.4897 H 0 0 0 0 0 0 -0.8995 1.0009 -1.0797 H 0 0 0 0 0 0 -4.5296 4.0121 -1.1760 H 0 0 0 0 0 0 -3.2813 4.7790 -0.2662 H 0 0 0 0 0 0 -2.1466 4.6884 -2.8655 H 0 0 0 0 0 0 -3.8346 4.8975 -3.1898 H 0 0 0 0 0 0 -5.0819 7.1622 -1.7838 H 0 0 0 0 0 0 -0.0757 6.0346 -2.5175 H 0 0 0 0 0 0 1.6275 7.7954 -2.1471 H 0 0 0 0 0 0 0.9440 10.0748 -1.4384 H 0 0 0 0 0 0 -1.4645 10.6008 -1.1026 H 0 0 0 0 0 0 -3.7858 -0.0371 -0.7348 H 0 0 0 0 0 0 -3.8579 2.7533 1.4469 H 0 0 0 0 0 0 -2.9416 2.7774 3.7400 H 0 0 0 0 0 0 -1.4808 0.9283 4.5276 H 0 0 0 0 0 0 -0.9479 -0.9697 3.0136 H 0 0 0 0 0 0 -1.8385 -1.0167 0.7091 H 0 0 0 0 0 0 3.4574 -1.4031 -1.2189 H 0 0 0 0 0 0 3.6001 -1.4792 0.5415 H 0 0 0 0 0 0 2.0831 -1.9280 -0.2394 H 0 0 0 0 0 0 -0.7929 4.2049 -0.4149 N 0 3 0 0 0 0 0.2027 4.1995 -0.1623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 11 1 0 0 0 9 57 2 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02326251 > -12.1342 > 0.000156966 > 1 > ZINC02326251-683 $$$$ ZINC02327425 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7188 -0.1788 -0.6853 C 0 0 0 0 0 0 0.8317 1.2327 -0.7324 O 0 0 0 0 0 0 0.9193 1.9227 0.4231 C 0 0 0 0 0 0 0.9043 1.3829 1.5307 O 0 0 0 0 0 0 1.0357 3.3993 0.2260 C 0 0 0 0 0 0 1.1539 4.3736 1.2668 C 0 0 0 0 0 0 1.2423 5.6843 0.7373 C 0 0 0 0 0 0 1.3551 6.8318 1.4644 N 0 0 0 0 0 0 1.3846 6.6224 2.8032 C 0 0 0 0 0 0 1.5022 7.7310 3.6675 C 0 0 0 0 0 0 1.5373 7.5679 5.0644 C 0 0 0 0 0 0 1.4541 6.2792 5.6177 C 0 0 0 0 0 0 1.3364 5.1625 4.7702 C 0 0 0 0 0 0 1.2997 5.3071 3.3678 C 0 0 0 0 0 0 1.1844 4.1958 2.5958 N 0 0 0 0 0 0 1.1830 5.5340 -0.6401 N 0 0 0 0 0 0 1.0556 4.1693 -0.9216 C 0 0 0 0 0 0 0.9585 3.6988 -2.2326 N 0 0 0 0 0 0 1.2316 6.6215 -1.6004 C 0 0 0 0 0 0 -0.1718 7.1731 -1.8873 C 0 0 0 0 0 0 -0.1440 8.3147 -2.8857 C 0 0 0 0 0 0 0.1599 9.6229 -2.4497 C 0 0 0 0 0 0 0.1937 10.6852 -3.3751 C 0 0 0 0 0 0 -0.0734 10.4343 -4.7342 C 0 0 0 0 0 0 -0.3824 9.1335 -5.1765 C 0 0 0 0 0 0 -0.4154 8.0717 -4.2501 C 0 0 0 0 0 0 -0.0486 11.7951 -5.8977 S 0 0 0 0 0 0 1.2875 12.4032 -5.9121 O 0 0 0 0 0 0 -0.7077 11.3667 -7.1383 O 0 0 0 0 0 0 -1.0922 12.9276 -5.1793 N 0 0 0 0 0 0 0.6587 -0.5818 -1.6960 H 0 0 0 0 0 0 1.5854 -0.6213 -0.1921 H 0 0 0 0 0 0 -0.1797 -0.4785 -0.1441 H 0 0 0 0 0 0 1.5672 8.7236 3.2472 H 0 0 0 0 0 0 1.6283 8.4309 5.7081 H 0 0 0 0 0 0 1.4804 6.1438 6.6894 H 0 0 0 0 0 0 1.2727 4.1728 5.1985 H 0 0 0 0 0 0 0.8799 2.7059 -2.4189 H 0 0 0 0 0 0 1.0013 4.2652 -3.0671 H 0 0 0 0 0 0 1.8744 7.4068 -1.2009 H 0 0 0 0 0 0 1.7063 6.2696 -2.5160 H 0 0 0 0 0 0 -0.8163 6.3762 -2.2611 H 0 0 0 0 0 0 -0.6285 7.5239 -0.9604 H 0 0 0 0 0 0 0.3696 9.8157 -1.4067 H 0 0 0 0 0 0 0.4256 11.6916 -3.0571 H 0 0 0 0 0 0 -0.5899 8.9584 -6.2224 H 0 0 0 0 0 0 -0.6501 7.0739 -4.5926 H 0 0 0 0 0 0 -0.9494 13.8230 -5.6410 H 0 0 0 0 0 0 -2.0502 12.6089 -5.3047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 17 2 0 0 0 5 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02327425 > 41.1069 > 5.9465e-05 > 1 > ZINC02327425-684 $$$$ ZINC02331699 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.9953 -2.0921 -0.5645 C 0 0 0 0 0 0 -1.5142 -1.6808 -0.5651 C 0 0 0 0 0 0 -0.8917 -1.8165 -1.8772 N 0 0 0 0 0 0 -0.5520 -0.8582 -2.7709 C 0 0 0 0 0 0 0.0523 -1.3518 -3.8559 N 0 0 0 0 0 0 0.1135 -2.7117 -3.6722 N 0 0 0 0 0 0 -0.4497 -2.9365 -2.4857 C 0 0 0 0 0 0 -0.6018 -4.5305 -1.7426 S 0 0 0 0 0 0 0.0482 -5.5549 -3.1100 C 0 0 0 0 0 0 0.0389 -7.0604 -2.8439 C 0 0 0 0 0 0 0.3975 -7.8464 -3.7194 O 0 0 0 0 0 0 -0.3676 -7.4830 -1.6413 N 0 0 0 0 0 0 -0.4046 -8.8397 -1.3336 N 0 0 0 0 0 0 -0.6765 -9.3340 -0.0678 C 0 0 0 0 0 0 -0.9326 -8.5545 1.0056 C 0 0 0 0 0 0 -1.2412 -9.0264 2.4142 C 0 0 0 0 0 0 -0.6065 -10.8021 -0.0067 C 0 0 0 0 0 0 0.3397 -11.4444 0.8207 C 0 0 0 0 0 0 0.4164 -12.8503 0.8626 C 0 0 0 0 0 0 -0.4528 -13.6248 0.0694 C 0 0 0 0 0 0 -1.3936 -12.9921 -0.7637 C 0 0 0 0 0 0 -1.4678 -11.5863 -0.8038 C 0 0 0 0 0 0 -0.3897 -14.9858 0.0997 O 0 0 0 0 0 0 -0.7717 0.5763 -2.6047 C 0 0 0 0 0 0 -2.0622 1.0889 -2.3482 C 0 0 0 0 0 0 -2.2559 2.4754 -2.1860 C 0 0 0 0 0 0 -1.1622 3.3567 -2.2844 C 0 0 0 0 0 0 0.1252 2.8521 -2.5495 C 0 0 0 0 0 0 0.3192 1.4657 -2.7116 C 0 0 0 0 0 0 -1.4005 5.0524 -2.0836 Cl 0 0 0 0 0 0 -3.1193 -3.1418 -0.8324 H 0 0 0 0 0 0 -3.4326 -1.9556 0.4250 H 0 0 0 0 0 0 -3.5820 -1.5017 -1.2673 H 0 0 0 0 0 0 -0.9565 -2.2926 0.1452 H 0 0 0 0 0 0 -1.4079 -0.6518 -0.2213 H 0 0 0 0 0 0 -0.5385 -5.3670 -4.0098 H 0 0 0 0 0 0 1.0738 -5.2560 -3.3288 H 0 0 0 0 0 0 -0.6756 -6.8408 -0.9257 H 0 0 0 0 0 0 -0.1195 -9.4630 -2.0838 H 0 0 0 0 0 0 -0.9291 -7.4807 0.9001 H 0 0 0 0 0 0 -2.1551 -8.5506 2.7697 H 0 0 0 0 0 0 -1.3888 -10.1042 2.4737 H 0 0 0 0 0 0 -0.4297 -8.7520 3.0881 H 0 0 0 0 0 0 1.0110 -10.8526 1.4256 H 0 0 0 0 0 0 1.1463 -13.3204 1.5045 H 0 0 0 0 0 0 -2.0592 -13.5857 -1.3733 H 0 0 0 0 0 0 -2.1945 -11.1084 -1.4445 H 0 0 0 0 0 0 0.2753 -15.3230 0.6792 H 0 0 0 0 0 0 -2.9086 0.4224 -2.2870 H 0 0 0 0 0 0 -3.2439 2.8668 -1.9913 H 0 0 0 0 0 0 0.9624 3.5299 -2.6318 H 0 0 0 0 0 0 1.3071 1.0805 -2.9224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02331699 > -0.596844 > 0.000141142 > 1 > ZINC02331699-685 $$$$ ZINC02332144 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.9023 3.6997 -0.2473 C 0 0 0 0 0 0 0.9238 2.1757 -0.1987 C 0 0 0 0 0 0 -0.2154 1.4641 -0.2069 C 0 0 0 0 0 0 -0.1661 0.0240 -0.1692 C 0 0 0 0 0 0 1.0237 -0.6206 -0.1295 C 0 0 0 0 0 0 2.2843 0.1423 -0.2009 C 0 0 0 0 0 0 3.3820 -0.4136 -0.2987 O 0 0 0 0 0 0 2.1809 1.5100 -0.1709 N 0 0 0 0 0 0 3.4302 2.2985 -0.1307 C 0 0 0 0 0 0 4.0135 2.5224 -1.5384 C 0 0 0 0 0 0 5.2997 3.3227 -1.4920 C 0 0 0 0 0 0 5.2730 4.7216 -1.6844 C 0 0 0 0 0 0 6.4685 5.4657 -1.6332 C 0 0 0 0 0 0 7.6853 4.8057 -1.3877 C 0 0 0 0 0 0 7.7197 3.4158 -1.1932 C 0 0 0 0 0 0 6.5266 2.6688 -1.2445 C 0 0 0 0 0 0 8.9276 2.8230 -0.9550 O 0 0 0 0 0 0 8.8647 5.4759 -1.3270 O 0 0 0 0 0 0 1.1017 -2.1446 -0.0535 C 0 0 2 0 0 0 1.7000 -2.4757 -0.9041 H 0 0 0 0 0 0 -0.2723 -2.7644 -0.2369 C 0 0 0 0 0 0 -1.3970 -2.0179 -0.2852 C 0 0 0 0 0 0 -1.3653 -0.6497 -0.1805 O 0 0 0 0 0 0 -2.6842 -2.4962 -0.4386 N 0 0 0 0 0 0 -0.3071 -4.1857 -0.3780 C 0 0 0 0 0 0 -0.3696 -5.3337 -0.5191 N 0 0 0 0 0 0 1.7625 -2.6407 1.2290 C 0 0 0 0 0 0 1.1715 -2.3715 2.4837 C 0 0 0 0 0 0 1.7825 -2.8290 3.6676 C 0 0 0 0 0 0 2.9858 -3.5559 3.6049 C 0 0 0 0 0 0 3.5786 -3.8263 2.3578 C 0 0 0 0 0 0 2.9696 -3.3707 1.1720 C 0 0 0 0 0 0 3.5727 -3.9926 4.7435 F 0 0 0 0 0 0 -0.0866 4.0627 -0.5298 H 0 0 0 0 0 0 1.1348 4.1177 0.7329 H 0 0 0 0 0 0 1.6021 4.1025 -0.9787 H 0 0 0 0 0 0 -1.1751 1.9611 -0.2367 H 0 0 0 0 0 0 3.2939 3.2508 0.3787 H 0 0 0 0 0 0 4.1724 1.7904 0.4887 H 0 0 0 0 0 0 4.2170 1.5658 -2.0221 H 0 0 0 0 0 0 3.2932 3.0339 -2.1774 H 0 0 0 0 0 0 4.3389 5.2316 -1.8706 H 0 0 0 0 0 0 6.4551 6.5357 -1.7801 H 0 0 0 0 0 0 6.5413 1.5992 -1.0928 H 0 0 0 0 0 0 8.8586 1.8885 -0.8315 H 0 0 0 0 0 0 9.5188 4.8086 -1.1525 H 0 0 0 0 0 0 -2.9071 -3.4811 -0.5137 H 0 0 0 0 0 0 -3.4772 -1.8691 -0.4503 H 0 0 0 0 0 0 0.2480 -1.8134 2.5442 H 0 0 0 0 0 0 1.3323 -2.6246 4.6276 H 0 0 0 0 0 0 4.5033 -4.3823 2.3149 H 0 0 0 0 0 0 3.4408 -3.5778 0.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02332144 > 19_S_5_21_27_20 > 33.7889 > 0.000110801 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02332144-686 $$$$ ZINC02332145 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.4786 2.5920 -1.8629 C 0 0 0 0 0 0 -5.5758 4.1042 -1.6908 C 0 0 0 0 0 0 -6.7204 4.7598 -1.9440 C 0 0 0 0 0 0 -6.7830 6.1905 -1.7807 C 0 0 0 0 0 0 -5.6926 6.8825 -1.3748 C 0 0 0 0 0 0 -4.4066 6.1893 -1.1703 C 0 0 0 0 0 0 -3.3636 6.8032 -0.9288 O 0 0 0 0 0 0 -4.4180 4.8218 -1.2788 N 0 0 0 0 0 0 -3.1695 4.0910 -0.9765 C 0 0 0 0 0 0 -2.2350 4.0217 -2.1985 C 0 0 0 0 0 0 -0.9725 3.2398 -1.8959 C 0 0 0 0 0 0 0.1495 3.8947 -1.3432 C 0 0 0 0 0 0 1.3199 3.1674 -1.0481 C 0 0 0 0 0 0 1.3666 1.7851 -1.3051 C 0 0 0 0 0 0 0.2584 1.1346 -1.8758 C 0 0 0 0 0 0 -0.9161 1.8547 -2.1610 C 0 0 0 0 0 0 0.3539 -0.1916 -2.1732 O 0 0 0 0 0 0 2.4666 1.0501 -0.9781 O 0 0 0 0 0 0 -5.7437 8.3942 -1.1592 C 0 0 1 0 0 0 -4.9645 8.8328 -1.7849 H 0 0 0 0 0 0 -7.0589 8.9651 -1.6592 C 0 0 0 0 0 0 -8.0774 8.1757 -2.0641 C 0 0 0 0 0 0 -7.9813 6.8065 -2.0577 O 0 0 0 0 0 0 -9.3079 8.6067 -2.5215 N 0 0 0 0 0 0 -7.1517 10.3902 -1.6979 C 0 0 0 0 0 0 -7.2546 11.5421 -1.7642 N 0 0 0 0 0 0 -5.4866 8.7929 0.2909 C 0 0 0 0 0 0 -6.3823 8.3936 1.3080 C 0 0 0 0 0 0 -6.1439 8.7612 2.6467 C 0 0 0 0 0 0 -5.0105 9.5272 2.9767 C 0 0 0 0 0 0 -4.1147 9.9263 1.9676 C 0 0 0 0 0 0 -4.3511 9.5609 0.6278 C 0 0 0 0 0 0 -4.7820 9.8777 4.2638 F 0 0 0 0 0 0 -5.4791 2.0950 -0.8921 H 0 0 0 0 0 0 -6.3332 2.2117 -2.4238 H 0 0 0 0 0 0 -4.5873 2.2918 -2.4129 H 0 0 0 0 0 0 -7.6025 4.2237 -2.2655 H 0 0 0 0 0 0 -3.3689 3.0914 -0.5945 H 0 0 0 0 0 0 -2.6423 4.5719 -0.1497 H 0 0 0 0 0 0 -1.9562 5.0266 -2.5196 H 0 0 0 0 0 0 -2.7434 3.5655 -3.0482 H 0 0 0 0 0 0 0.1137 4.9549 -1.1349 H 0 0 0 0 0 0 2.1730 3.6662 -0.6121 H 0 0 0 0 0 0 -1.7642 1.3437 -2.5930 H 0 0 0 0 0 0 1.2373 -0.3981 -2.4421 H 0 0 0 0 0 0 2.2069 0.2000 -0.6544 H 0 0 0 0 0 0 -9.5688 9.5833 -2.5811 H 0 0 0 0 0 0 -10.0245 7.9477 -2.7944 H 0 0 0 0 0 0 -7.2552 7.8037 1.0667 H 0 0 0 0 0 0 -6.8274 8.4575 3.4255 H 0 0 0 0 0 0 -3.2444 10.5110 2.2260 H 0 0 0 0 0 0 -3.6493 9.8657 -0.1354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02332145 > 19_R_5_21_27_20 > 36.8067 > 4.98081e-05 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02332145-687 $$$$ ZINC02336329 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.0896 -1.9486 1.3013 C 0 0 0 0 0 0 -1.8649 -2.8733 1.2130 C 0 0 0 0 0 0 -1.4663 -3.1514 -0.1623 N 0 0 0 0 0 0 -1.6357 -4.2772 -0.8947 C 0 0 0 0 0 0 -1.0916 -4.1894 -2.1128 N 0 0 0 0 0 0 -0.5347 -2.9361 -2.1922 N 0 0 0 0 0 0 -0.7759 -2.3646 -1.0129 C 0 0 0 0 0 0 -0.2388 -0.7435 -0.5658 S 0 0 0 0 0 0 0.4090 -0.1940 -2.1842 C 0 0 0 0 0 0 0.9340 1.2415 -2.2104 C 0 0 0 0 0 0 1.2783 1.7563 -3.2734 O 0 0 0 0 0 0 1.0062 1.9055 -1.0512 N 0 0 0 0 0 0 1.4728 3.2145 -1.0050 N 0 0 0 0 0 0 1.7233 3.8914 0.1780 C 0 0 0 0 0 0 1.5434 3.3535 1.3995 C 0 0 0 0 0 0 2.2658 5.2510 -0.0004 C 0 0 0 0 0 0 1.7207 6.1140 -0.9776 C 0 0 0 0 0 0 2.2272 7.4163 -1.1423 C 0 0 0 0 0 0 3.2808 7.8635 -0.3273 C 0 0 0 0 0 0 3.8400 7.0271 0.6570 C 0 0 0 0 0 0 3.3214 5.7181 0.8161 C 0 0 0 0 0 0 4.8708 7.5595 1.4047 O 0 0 0 0 0 0 5.4713 6.7345 2.3924 C 0 0 0 0 0 0 3.7815 9.1197 -0.4743 O 0 0 0 0 0 0 -2.3052 -5.4922 -0.4394 C 0 0 0 0 0 0 -3.6323 -5.4530 0.0406 C 0 0 0 0 0 0 -4.2623 -6.6327 0.4840 C 0 0 0 0 0 0 -3.5696 -7.8584 0.4448 C 0 0 0 0 0 0 -2.2491 -7.9052 -0.0425 C 0 0 0 0 0 0 -1.6199 -6.7250 -0.4854 C 0 0 0 0 0 0 -2.8874 -0.9730 0.8586 H 0 0 0 0 0 0 -3.9542 -2.3698 0.7894 H 0 0 0 0 0 0 -3.3722 -1.7820 2.3411 H 0 0 0 0 0 0 -2.0645 -3.8142 1.7262 H 0 0 0 0 0 0 -1.0181 -2.4228 1.7321 H 0 0 0 0 0 0 -0.3788 -0.2803 -2.9334 H 0 0 0 0 0 0 1.2181 -0.8564 -2.4933 H 0 0 0 0 0 0 0.7104 1.4948 -0.1776 H 0 0 0 0 0 0 1.7474 3.6061 -1.9016 H 0 0 0 0 0 0 1.7649 3.9186 2.2933 H 0 0 0 0 0 0 1.1715 2.3510 1.5428 H 0 0 0 0 0 0 0.9003 5.7865 -1.5995 H 0 0 0 0 0 0 1.8067 8.0734 -1.8893 H 0 0 0 0 0 0 3.7305 5.0473 1.5544 H 0 0 0 0 0 0 5.9169 5.8425 1.9497 H 0 0 0 0 0 0 6.2680 7.2884 2.8888 H 0 0 0 0 0 0 4.7509 6.4382 3.1561 H 0 0 0 0 0 0 4.4810 9.2352 0.1545 H 0 0 0 0 0 0 -4.1742 -4.5200 0.0590 H 0 0 0 0 0 0 -5.2791 -6.5992 0.8482 H 0 0 0 0 0 0 -4.0536 -8.7643 0.7812 H 0 0 0 0 0 0 -1.7196 -8.8464 -0.0812 H 0 0 0 0 0 0 -0.6087 -6.7623 -0.8659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02336329 > -5.21081 > 9.09418e-05 > 1 > ZINC02336329-688 $$$$ ZINC02337131 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 3.9007 6.2170 -0.4702 C 0 0 0 0 0 0 2.7341 5.8885 -1.1872 C 0 0 0 0 0 0 2.0945 4.6532 -0.9646 C 0 0 0 0 0 0 2.6234 3.7352 -0.0308 C 0 0 0 0 0 0 3.7850 4.0781 0.6986 C 0 0 0 0 0 0 4.4242 5.3132 0.4744 C 0 0 0 0 0 0 1.9531 2.5078 0.1884 N 0 0 0 0 0 0 2.5103 1.2862 0.1282 C 0 0 0 0 0 0 1.5720 0.3702 0.3486 N 0 0 0 0 0 0 0.4066 1.0995 0.5227 N 0 0 0 0 0 0 0.6251 2.3772 0.4106 N 0 0 0 0 0 0 4.2046 0.9448 -0.2216 S 0 0 0 0 0 0 4.1414 -0.8679 -0.1029 C 0 0 0 0 0 0 5.5289 -1.4289 -0.3103 C 0 0 0 0 0 0 5.8495 -1.7563 -1.5577 N 0 0 0 0 0 0 7.0869 -2.1907 -1.6424 C 0 0 0 0 0 0 7.9871 -2.3113 -0.6914 N 0 0 0 0 0 0 7.5106 -1.9403 0.4880 C 0 0 0 0 0 0 6.3022 -1.4940 0.7699 N 0 0 0 0 0 0 8.3302 -2.0186 1.5895 N 0 0 0 0 0 0 9.5654 -2.5037 1.8314 C 0 0 0 0 0 0 9.8098 -3.1432 3.0654 C 0 0 0 0 0 0 11.0896 -3.6455 3.3701 C 0 0 0 0 0 0 12.1433 -3.5068 2.4452 C 0 0 0 0 0 0 13.4269 -4.0079 2.7448 C 0 0 0 0 0 0 14.4758 -3.8633 1.8156 C 0 0 0 0 0 0 14.2447 -3.2177 0.5854 C 0 0 0 0 0 0 12.9642 -2.7154 0.2816 C 0 0 0 0 0 0 11.9103 -2.8580 1.2080 C 0 0 0 0 0 0 10.6265 -2.3571 0.9092 C 0 0 0 0 0 0 7.4876 -2.5581 -2.8866 N 0 0 0 0 0 0 4.3910 7.1652 -0.6407 H 0 0 0 0 0 0 2.3274 6.5852 -1.9063 H 0 0 0 0 0 0 1.1954 4.4084 -1.5125 H 0 0 0 0 0 0 4.1906 3.3980 1.4340 H 0 0 0 0 0 0 5.3153 5.5689 1.0299 H 0 0 0 0 0 0 3.7674 -1.1678 0.8768 H 0 0 0 0 0 0 3.4578 -1.2687 -0.8526 H 0 0 0 0 0 0 7.8029 -1.8043 2.4181 H 0 0 0 0 0 0 9.0169 -3.2625 3.7890 H 0 0 0 0 0 0 11.2568 -4.1374 4.3167 H 0 0 0 0 0 0 13.6130 -4.5044 3.6859 H 0 0 0 0 0 0 15.4583 -4.2484 2.0470 H 0 0 0 0 0 0 15.0497 -3.1077 -0.1268 H 0 0 0 0 0 0 12.7939 -2.2225 -0.6645 H 0 0 0 0 0 0 10.4602 -1.8577 -0.0337 H 0 0 0 0 0 0 8.4759 -2.6821 -3.0270 H 0 0 0 0 0 0 6.9157 -2.2573 -3.6572 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02337131 > -192.523 > 9.90676e-05 > 1 > ZINC02337131-689 $$$$ ZINC02337371 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0457 1.3087 -3.4514 C 0 0 0 0 0 0 0.0231 2.3944 -3.1455 C 0 0 0 0 0 0 0.0360 3.4315 -3.8025 O 0 0 0 0 0 0 -0.8475 2.1159 -2.1599 N 0 0 0 0 0 0 -1.9060 2.9101 -1.6390 C 0 0 0 0 0 0 -2.8820 2.2546 -0.8602 C 0 0 0 0 0 0 -3.9532 2.9722 -0.2950 C 0 0 0 0 0 0 -4.0591 4.3695 -0.4891 C 0 0 0 0 0 0 -3.0824 5.0255 -1.2659 C 0 0 0 0 0 0 -2.0114 4.3079 -1.8310 C 0 0 0 0 0 0 -5.1147 5.1655 0.0313 N 0 0 0 0 0 0 -6.0198 4.8900 0.9870 C 0 0 0 0 0 0 -6.0783 3.8330 1.6098 O 0 0 0 0 0 0 -7.0359 5.9897 1.2948 C 0 0 0 0 0 0 -6.5534 7.6508 0.7074 S 0 0 0 0 0 0 -8.0664 8.5043 1.0142 C 0 0 0 0 0 0 -9.0456 8.0421 1.7910 N 0 0 0 0 0 0 -10.0247 9.0069 1.7550 N 0 0 0 0 0 0 -9.5649 9.9727 0.9513 C 0 0 0 0 0 0 -8.3244 9.7129 0.4822 N 0 0 0 0 0 0 -7.4693 10.5145 -0.3802 C 0 0 0 0 0 0 -7.4222 10.0098 -1.7881 C 0 0 0 0 0 0 -6.5120 10.1432 -2.7994 C 0 0 0 0 0 0 -7.0316 9.4172 -3.9070 C 0 0 0 0 0 0 -8.2225 8.8941 -3.4909 C 0 0 0 0 0 0 -8.4754 9.2475 -2.2021 O 0 0 0 0 0 0 -10.3467 11.1714 0.6622 C 0 0 0 0 0 0 -10.9324 11.9029 1.7116 C 0 0 0 0 0 0 -11.6733 13.0528 1.4000 C 0 0 0 0 0 0 -11.8437 13.4957 0.1402 N 0 0 0 0 0 0 -11.2923 12.7900 -0.8642 C 0 0 0 0 0 0 -10.5336 11.6277 -0.6569 C 0 0 0 0 0 0 0.5494 0.3978 -3.7858 H 0 0 0 0 0 0 1.7210 1.6366 -4.2424 H 0 0 0 0 0 0 1.6432 1.0836 -2.5681 H 0 0 0 0 0 0 -0.7630 1.1951 -1.7613 H 0 0 0 0 0 0 -2.8276 1.1891 -0.6924 H 0 0 0 0 0 0 -4.6848 2.4241 0.2789 H 0 0 0 0 0 0 -3.1382 6.0912 -1.4327 H 0 0 0 0 0 0 -1.2786 4.8561 -2.4035 H 0 0 0 0 0 0 -5.1794 6.1085 -0.3238 H 0 0 0 0 0 0 -7.9824 5.7041 0.8343 H 0 0 0 0 0 0 -7.2029 6.0242 2.3722 H 0 0 0 0 0 0 -7.8020 11.5518 -0.3647 H 0 0 0 0 0 0 -6.4646 10.5179 0.0434 H 0 0 0 0 0 0 -5.5831 10.6931 -2.7495 H 0 0 0 0 0 0 -6.5900 9.2916 -4.8854 H 0 0 0 0 0 0 -8.9775 8.2782 -3.9593 H 0 0 0 0 0 0 -10.8241 11.5786 2.7368 H 0 0 0 0 0 0 -12.1373 13.6354 2.1822 H 0 0 0 0 0 0 -11.4585 13.1650 -1.8633 H 0 0 0 0 0 0 -10.1230 11.0914 -1.4995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02337371 > -66.0518 > 7.0827e-05 > 1 > ZINC02337371-690 $$$$ ZINC02345061 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.3251 3.3803 0.0501 C 0 0 0 0 0 0 -3.5804 1.9960 0.0449 C 0 0 0 0 0 0 -2.5058 1.0878 0.0301 C 0 0 0 0 0 0 -1.1871 1.5756 0.0206 C 0 0 0 0 0 0 -0.8941 2.9736 0.0255 C 0 0 0 0 0 0 -1.9991 3.8604 0.0404 C 0 0 0 0 0 0 0.5425 3.0959 0.0129 C 0 0 0 0 0 0 1.0810 1.8364 0.0012 C 0 0 0 0 0 0 0.0347 0.9261 0.0059 N 0 0 0 0 0 0 0.1623 -0.0750 -0.0007 H 0 0 0 0 0 0 1.3330 4.3318 0.0123 C 0 0 0 0 0 0 0.7808 5.4906 0.0236 N 0 0 0 0 0 0 1.5954 6.5713 0.0220 N 0 0 0 0 0 0 1.1551 7.8374 0.0328 C 0 0 0 0 0 0 -0.0375 8.1428 0.0452 O 0 0 0 0 0 0 2.2325 8.9185 0.0289 C 0 0 0 0 0 0 1.6509 10.3470 0.0421 C 0 0 0 0 0 0 2.7282 11.4281 0.0379 C 0 0 0 0 0 0 3.9208 11.1227 0.0258 O 0 0 0 0 0 0 2.2879 12.6942 0.0480 N 0 0 0 0 0 0 3.1025 13.7749 0.0462 N 0 0 0 0 0 0 2.5504 14.9337 0.0568 C 0 0 0 0 0 0 3.3409 16.1696 0.0560 C 0 0 0 0 0 0 2.8023 17.4291 0.0670 C 0 0 0 0 0 0 3.8487 18.3394 0.0623 N 0 0 0 0 0 0 3.7210 19.3405 0.0684 H 0 0 0 0 0 0 5.0704 17.6899 0.0483 C 0 0 0 0 0 0 4.7775 16.2919 0.0440 C 0 0 0 0 0 0 5.8824 15.4051 0.0299 C 0 0 0 0 0 0 7.2085 15.8852 0.0206 C 0 0 0 0 0 0 7.4637 17.2695 0.0253 C 0 0 0 0 0 0 6.3891 18.1777 0.0392 C 0 0 0 0 0 0 -4.1483 4.0815 0.0614 H 0 0 0 0 0 0 -4.5992 1.6343 0.0524 H 0 0 0 0 0 0 -2.6977 0.0261 0.0262 H 0 0 0 0 0 0 -1.8187 4.9263 0.0445 H 0 0 0 0 0 0 2.1141 1.5168 -0.0101 H 0 0 0 0 0 0 2.4199 4.2377 0.0019 H 0 0 0 0 0 0 2.5860 6.3845 0.0120 H 0 0 0 0 0 0 2.8737 8.7724 0.8991 H 0 0 0 0 0 0 2.8576 8.7821 -0.8546 H 0 0 0 0 0 0 1.0095 10.4930 -0.8281 H 0 0 0 0 0 0 1.0259 10.4835 0.9256 H 0 0 0 0 0 0 1.2973 12.8810 0.0577 H 0 0 0 0 0 0 1.4634 15.0278 0.0669 H 0 0 0 0 0 0 1.7692 17.7487 0.0776 H 0 0 0 0 0 0 5.7020 14.3392 0.0261 H 0 0 0 0 0 0 8.0316 15.1840 0.0099 H 0 0 0 0 0 0 8.4825 17.6312 0.0181 H 0 0 0 0 0 0 6.5810 19.2394 0.0428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02345061 > 1.62422 > 9.59045e-05 > 1 > ZINC02345061-691 $$$$ ZINC02350356 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2118 6.4481 -0.2985 C 0 0 0 0 0 0 0.0027 5.6466 -0.1210 N 0 0 0 0 0 0 -1.2171 6.4339 0.0471 C 0 0 0 0 0 0 0.0114 4.2885 -0.1097 C 0 0 0 0 0 0 1.1346 3.5633 -0.5706 C 0 0 0 0 0 0 1.1425 2.1551 -0.5586 C 0 0 0 0 0 0 0.0298 1.4270 -0.0872 C 0 0 0 0 0 0 -1.0916 2.1481 0.3736 C 0 0 0 0 0 0 -1.1020 3.5562 0.3633 C 0 0 0 0 0 0 0.0384 -0.0459 -0.0755 C 0 0 0 0 0 0 1.1724 -0.7631 0.3720 C 0 0 0 0 0 0 1.1513 -2.1766 0.3790 C 0 0 0 0 0 0 0.0533 -2.8511 -0.0508 N 0 3 0 0 0 0 -1.0609 -2.1963 -0.4684 C 0 0 0 0 0 0 -1.0925 -0.7835 -0.4966 C 0 0 0 0 0 0 0.0610 -4.2840 -0.0410 C 0 0 0 0 0 0 1.0261 -5.0628 -0.6493 C 0 0 0 0 0 0 0.6057 -6.7246 -0.2921 S 0 0 0 0 0 0 -0.8582 -6.1738 0.6332 C 0 0 0 0 0 0 -1.5900 -7.0056 1.1462 O 0 0 0 0 0 0 -0.9542 -4.8498 0.6331 N 0 5 0 0 0 0 2.1349 -4.6298 -1.4668 C 0 0 0 0 0 0 2.9648 -5.4418 -2.0079 N 0 0 0 0 0 0 3.9588 -4.9118 -2.7603 N 0 0 0 0 0 0 4.8767 -5.6308 -3.4220 C 0 0 0 0 0 0 4.8961 -6.8588 -3.4709 O 0 0 0 0 0 0 5.8630 -4.8092 -4.2004 C 0 0 0 0 0 0 6.3232 -3.5605 -3.7252 C 0 0 0 0 0 0 7.2583 -2.8537 -4.4999 C 0 0 0 0 0 0 7.7296 -3.3006 -5.6771 N 0 0 0 0 0 0 7.3038 -4.4983 -6.1213 C 0 0 0 0 0 0 6.3769 -5.2847 -5.4216 C 0 0 0 0 0 0 1.5120 6.4593 -1.3471 H 0 0 0 0 0 0 1.0691 7.4813 0.0206 H 0 0 0 0 0 0 2.0356 6.0452 0.2923 H 0 0 0 0 0 0 -2.0363 6.0111 -0.5361 H 0 0 0 0 0 0 -1.5159 6.4559 1.0959 H 0 0 0 0 0 0 -1.0895 7.4643 -0.2871 H 0 0 0 0 0 0 2.0041 4.0752 -0.9534 H 0 0 0 0 0 0 2.0142 1.6385 -0.9307 H 0 0 0 0 0 0 -1.9561 1.6254 0.7557 H 0 0 0 0 0 0 -1.9785 4.0615 0.7390 H 0 0 0 0 0 0 2.0408 -0.2298 0.7373 H 0 0 0 0 0 0 1.9632 -2.7902 0.7424 H 0 0 0 0 0 0 -1.8891 -2.8284 -0.7604 H 0 0 0 0 0 0 -1.9848 -0.2737 -0.8371 H 0 0 0 0 0 0 2.2269 -3.5531 -1.6091 H 0 0 0 0 0 0 3.9967 -3.9104 -2.8414 H 0 0 0 0 0 0 6.0069 -3.1574 -2.7757 H 0 0 0 0 0 0 7.6380 -1.9003 -4.1632 H 0 0 0 0 0 0 7.7122 -4.8369 -7.0621 H 0 0 0 0 0 0 6.0665 -6.2453 -5.8101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 13 1 21 -1 M END > ZINC02350356 > 6.60099 > 5.48049e-05 > 1 > ZINC02350356-692 $$$$ ZINC02351433 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.6282 2.6842 -1.8316 C 0 0 0 0 0 0 4.4485 1.8267 -1.3859 C 0 0 0 0 0 0 3.2523 2.3762 -1.1210 C 0 0 0 0 0 0 2.1640 1.5495 -0.6639 C 0 0 0 0 0 0 2.3464 0.2232 -0.4614 C 0 0 0 0 0 0 3.6436 -0.4045 -0.7828 C 0 0 0 0 0 0 3.8323 -1.6170 -0.6604 O 0 0 0 0 0 0 4.6387 0.4249 -1.2358 N 0 0 0 0 0 0 5.9426 -0.1798 -1.5825 C 0 0 0 0 0 0 6.8435 -0.3346 -0.3437 C 0 0 0 0 0 0 8.1923 -0.9270 -0.6994 C 0 0 0 0 0 0 8.3585 -2.3282 -0.7461 C 0 0 0 0 0 0 9.6112 -2.8822 -1.0775 C 0 0 0 0 0 0 10.6962 -2.0338 -1.3638 C 0 0 0 0 0 0 10.5262 -0.6383 -1.3444 C 0 0 0 0 0 0 9.2806 -0.0809 -1.0021 C 0 0 0 0 0 0 11.5754 0.1577 -1.6937 O 0 0 0 0 0 0 11.9306 -2.5444 -1.6343 O 0 0 0 0 0 0 1.2117 -0.6685 0.0482 C 0 0 2 0 0 0 1.0500 -1.4201 -0.7257 H 0 0 0 0 0 0 -0.0878 0.1111 0.1502 C 0 0 0 0 0 0 -0.1512 1.4386 -0.0901 C 0 0 0 0 0 0 0.9561 2.1682 -0.4419 O 0 0 0 0 0 0 -1.2857 2.2240 -0.0152 N 0 0 0 0 0 0 -1.2530 -0.6386 0.5016 C 0 0 0 0 0 0 -2.2280 -1.1990 0.7802 N 0 0 0 0 0 0 1.5315 -1.3821 1.3605 C 0 0 0 0 0 0 1.9762 -0.6409 2.4786 C 0 0 0 0 0 0 2.2742 -1.2930 3.6909 C 0 0 0 0 0 0 2.1262 -2.6894 3.7939 C 0 0 0 0 0 0 1.6765 -3.4316 2.6848 C 0 0 0 0 0 0 1.3779 -2.7827 1.4721 C 0 0 0 0 0 0 0.9318 -3.5093 0.4204 F 0 0 0 0 0 0 5.4306 3.7401 -1.6428 H 0 0 0 0 0 0 6.5451 2.4391 -1.2962 H 0 0 0 0 0 0 5.8018 2.5714 -2.9024 H 0 0 0 0 0 0 3.1001 3.4411 -1.2280 H 0 0 0 0 0 0 5.7977 -1.1585 -2.0444 H 0 0 0 0 0 0 6.4593 0.3821 -2.3582 H 0 0 0 0 0 0 6.9931 0.6281 0.1461 H 0 0 0 0 0 0 6.3625 -0.9773 0.3957 H 0 0 0 0 0 0 7.5273 -2.9830 -0.5242 H 0 0 0 0 0 0 9.7413 -3.9542 -1.0992 H 0 0 0 0 0 0 9.1615 0.9926 -0.9881 H 0 0 0 0 0 0 12.1036 -0.2771 -2.3474 H 0 0 0 0 0 0 12.6005 -2.0105 -1.2330 H 0 0 0 0 0 0 -2.1982 1.8600 0.2304 H 0 0 0 0 0 0 -1.2507 3.2147 -0.2132 H 0 0 0 0 0 0 2.0899 0.4315 2.4102 H 0 0 0 0 0 0 2.6156 -0.7220 4.5427 H 0 0 0 0 0 0 2.3535 -3.1920 4.7228 H 0 0 0 0 0 0 1.5557 -4.5021 2.7589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 M END > ZINC02351433 > 19_S_27_5_21_20 > 38.804 > 0.000123771 > 1 > 19_S_27_5_21_20 > 19_S_27_5_21_20 > ZINC02351433-693 $$$$ ZINC02351435 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2923 -4.6248 4.6504 C 0 0 0 0 0 0 -0.7122 -3.9998 3.3860 C 0 0 0 0 0 0 -1.3513 -4.0943 2.2087 C 0 0 0 0 0 0 -0.7749 -3.5068 1.0256 C 0 0 0 0 0 0 0.4131 -2.8603 1.0881 C 0 0 0 0 0 0 1.1595 -2.8031 2.3607 C 0 0 0 0 0 0 2.2894 -2.3148 2.4365 O 0 0 0 0 0 0 0.5404 -3.3303 3.4658 N 0 0 0 0 0 0 1.2229 -3.2029 4.7708 C 0 0 0 0 0 0 2.2429 -4.3341 4.9967 C 0 0 0 0 0 0 2.9163 -4.2211 6.3497 C 0 0 0 0 0 0 4.0754 -3.4289 6.4983 C 0 0 0 0 0 0 4.7030 -3.3208 7.7554 C 0 0 0 0 0 0 4.1693 -4.0037 8.8634 C 0 0 0 0 0 0 2.9997 -4.7714 8.7238 C 0 0 0 0 0 0 2.3769 -4.8921 7.4681 C 0 0 0 0 0 0 2.4663 -5.3648 9.8282 O 0 0 0 0 0 0 4.7879 -3.9582 10.0771 O 0 0 0 0 0 0 1.0373 -2.2178 -0.1528 C 0 0 1 0 0 0 1.9922 -2.7235 -0.3025 H 0 0 0 0 0 0 0.2114 -2.5145 -1.3925 C 0 0 0 0 0 0 -0.9597 -3.1848 -1.3335 C 0 0 0 0 0 0 -1.4795 -3.6394 -0.1479 O 0 0 0 0 0 0 -1.7737 -3.4929 -2.4067 N 0 0 0 0 0 0 0.7463 -2.0587 -2.6372 C 0 0 0 0 0 0 1.1361 -1.7138 -3.6722 N 0 0 0 0 0 0 1.2992 -0.7198 -0.0076 C 0 0 0 0 0 0 0.2543 0.1456 0.3879 C 0 0 0 0 0 0 0.4890 1.5276 0.5239 C 0 0 0 0 0 0 1.7686 2.0534 0.2620 C 0 0 0 0 0 0 2.8114 1.1962 -0.1392 C 0 0 0 0 0 0 2.5798 -0.1853 -0.2760 C 0 0 0 0 0 0 3.5894 -0.9929 -0.6780 F 0 0 0 0 0 0 -2.0967 -5.3188 4.4036 H 0 0 0 0 0 0 -0.5513 -5.1945 5.2103 H 0 0 0 0 0 0 -1.7127 -3.8563 5.3000 H 0 0 0 0 0 0 -2.2994 -4.6088 2.1369 H 0 0 0 0 0 0 1.7355 -2.2408 4.8364 H 0 0 0 0 0 0 0.5142 -3.1614 5.5959 H 0 0 0 0 0 0 1.7621 -5.3094 4.9167 H 0 0 0 0 0 0 3.0099 -4.3128 4.2208 H 0 0 0 0 0 0 4.4897 -2.9050 5.6482 H 0 0 0 0 0 0 5.5980 -2.7261 7.8652 H 0 0 0 0 0 0 1.4800 -5.4862 7.3715 H 0 0 0 0 0 0 2.6373 -4.8325 10.5915 H 0 0 0 0 0 0 4.7557 -4.8073 10.4928 H 0 0 0 0 0 0 -1.5550 -3.2363 -3.3616 H 0 0 0 0 0 0 -2.6391 -3.9996 -2.2791 H 0 0 0 0 0 0 -0.7319 -0.2482 0.5882 H 0 0 0 0 0 0 -0.3129 2.1852 0.8283 H 0 0 0 0 0 0 1.9512 3.1132 0.3650 H 0 0 0 0 0 0 3.7937 1.5940 -0.3467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 M END > ZINC02351435 > 19_R_27_5_21_20 > 38.8225 > 4.68869e-05 > 1 > 19_R_27_5_21_20 > 19_R_27_5_21_20 > ZINC02351435-694 $$$$ ZINC02354069 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -15.1035 -7.1451 -0.9195 C 0 0 0 0 0 0 -13.9555 -6.3150 -0.9195 O 0 0 0 0 0 0 -13.0750 -6.4113 0.0936 C 0 0 0 0 0 0 -13.2113 -7.1912 1.0380 O 0 0 0 0 0 0 -11.9195 -5.4773 -0.0447 C 0 0 0 0 0 0 -10.9132 -5.4717 0.9480 C 0 0 0 0 0 0 -9.8089 -4.6028 0.8468 C 0 0 0 0 0 0 -9.6901 -3.7289 -0.2532 C 0 0 0 0 0 0 -10.6938 -3.7223 -1.2431 C 0 0 0 0 0 0 -11.7987 -4.5912 -1.1427 C 0 0 0 0 0 0 -8.5135 -2.7749 -0.3587 C 0 0 0 0 0 0 -7.3535 -3.2786 0.2923 O 0 0 0 0 0 0 -6.2109 -2.5094 0.2838 C 0 0 0 0 0 0 -5.0799 -3.0429 0.9293 C 0 0 0 0 0 0 -3.8682 -2.3276 0.9716 C 0 0 0 0 0 0 -3.7588 -1.0574 0.3676 C 0 0 0 0 0 0 -4.8936 -0.5195 -0.2818 C 0 0 0 0 0 0 -6.1066 -1.2350 -0.3242 C 0 0 0 0 0 0 -2.4661 -0.3510 0.4382 C 0 0 0 0 0 0 -2.1790 0.8518 -0.1000 C 0 0 0 0 0 0 -0.8884 1.5167 -0.0062 C 0 0 0 0 0 0 -0.7468 2.7080 -0.6172 C 0 0 0 0 0 0 0.1575 0.9291 0.6953 N 0 0 0 0 0 0 1.4159 1.5268 0.8483 N 0 0 0 0 0 0 2.5171 1.2814 0.1079 C 0 0 0 0 0 0 4.0097 1.8963 0.4313 S 0 0 0 0 0 0 2.2577 0.4812 -0.9361 N 0 0 0 0 0 0 -14.8209 -8.1986 -0.9322 H 0 0 0 0 0 0 -15.7166 -6.9599 -0.0365 H 0 0 0 0 0 0 -15.7084 -6.9434 -1.8033 H 0 0 0 0 0 0 -10.9849 -6.1377 1.7968 H 0 0 0 0 0 0 -9.0503 -4.6101 1.6166 H 0 0 0 0 0 0 -10.6187 -3.0505 -2.0858 H 0 0 0 0 0 0 -12.5506 -4.5669 -1.9184 H 0 0 0 0 0 0 -8.8124 -1.8253 0.0876 H 0 0 0 0 0 0 -8.2962 -2.6010 -1.4139 H 0 0 0 0 0 0 -5.1454 -4.0143 1.3971 H 0 0 0 0 0 0 -3.0202 -2.7677 1.4752 H 0 0 0 0 0 0 -4.8596 0.4480 -0.7570 H 0 0 0 0 0 0 -6.9435 -0.7804 -0.8310 H 0 0 0 0 0 0 -1.6961 -0.8759 0.9814 H 0 0 0 0 0 0 -2.9555 1.3697 -0.6421 H 0 0 0 0 0 0 -1.5626 3.1628 -1.1607 H 0 0 0 0 0 0 0.1809 3.2622 -0.5956 H 0 0 0 0 0 0 0.0054 0.0717 1.2088 H 0 0 0 0 0 0 1.4986 2.1523 1.6410 H 0 0 0 0 0 0 1.2968 0.2248 -1.1068 H 0 0 0 0 0 0 3.0075 0.2493 -1.5689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02354069 > -31.6505 > 4.93856e-05 > 1 > ZINC02354069-695 $$$$ ZINC02354596 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1894 3.8517 -1.5185 C 0 0 0 0 0 0 -3.4493 2.8958 -0.9370 C 0 0 0 0 0 0 -3.8028 1.4216 -0.9336 C 0 0 0 0 0 0 -2.7966 0.6098 -1.6032 N 0 0 0 0 0 0 -1.7770 -0.1089 -1.0823 C 0 0 0 0 0 0 -1.0462 -0.7453 -2.0001 N 0 0 0 0 0 0 -1.6125 -0.4195 -3.2098 N 0 0 0 0 0 0 -2.6379 0.3860 -2.9238 C 0 0 0 0 0 0 -3.7108 1.0972 -4.1316 S 0 0 0 0 0 0 -2.7978 0.6248 -5.6431 C 0 0 0 0 0 0 -3.3918 1.1669 -6.9434 C 0 0 0 0 0 0 -2.9483 0.7656 -8.0162 O 0 0 0 0 0 0 -4.3894 2.0602 -6.8222 N 0 0 0 0 0 0 -5.1318 2.7328 -7.8286 C 0 0 0 0 0 0 -6.3827 3.2736 -7.4564 C 0 0 0 0 0 0 -7.1682 3.9680 -8.3979 C 0 0 0 0 0 0 -6.6971 4.1334 -9.7128 C 0 0 0 0 0 0 -5.4474 3.6119 -10.0957 C 0 0 0 0 0 0 -4.6634 2.9155 -9.1540 C 0 0 0 0 0 0 -7.7141 5.0097 -10.8976 S 0 0 0 0 0 0 -8.3031 6.1927 -10.2576 O 0 0 0 0 0 0 -6.9867 5.1083 -12.1694 O 0 0 0 0 0 0 -8.9869 3.9184 -11.1682 N 0 0 0 0 0 0 -1.4906 -0.1955 0.3878 C 0 0 0 0 0 0 -1.0844 1.1125 0.9932 C 0 0 0 0 0 0 -1.6297 1.7380 2.0865 C 0 0 0 0 0 0 -1.0060 2.9839 2.3880 C 0 0 0 0 0 0 0.0116 3.2893 1.5235 C 0 0 0 0 0 0 0.2298 2.0474 0.3230 S 0 0 0 0 0 0 -5.1086 3.6175 -2.0357 H 0 0 0 0 0 0 -3.8825 4.8873 -1.4859 H 0 0 0 0 0 0 -2.5346 3.1731 -0.4307 H 0 0 0 0 0 0 -4.7653 1.2595 -1.4203 H 0 0 0 0 0 0 -3.9187 1.0847 0.0959 H 0 0 0 0 0 0 -1.7698 0.9812 -5.5688 H 0 0 0 0 0 0 -2.7541 -0.4629 -5.7112 H 0 0 0 0 0 0 -4.6737 2.2163 -5.8654 H 0 0 0 0 0 0 -6.7550 3.1546 -6.4491 H 0 0 0 0 0 0 -8.1294 4.3794 -8.1250 H 0 0 0 0 0 0 -5.0916 3.7509 -11.1063 H 0 0 0 0 0 0 -3.7020 2.5372 -9.4692 H 0 0 0 0 0 0 -8.6413 3.1556 -11.7460 H 0 0 0 0 0 0 -9.7326 4.4183 -11.6470 H 0 0 0 0 0 0 -2.3706 -0.5943 0.8920 H 0 0 0 0 0 0 -0.6955 -0.9254 0.5443 H 0 0 0 0 0 0 -2.4497 1.3522 2.6753 H 0 0 0 0 0 0 -1.3199 3.6013 3.2180 H 0 0 0 0 0 0 0.6533 4.1596 1.5194 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02354596 > -29.5239 > 0.000111707 > 1 > ZINC02354596-696 $$$$ ZINC02354607 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4997 2.9601 -0.1053 C 0 0 0 0 0 0 4.0549 2.4746 -0.1516 C 0 0 0 0 0 0 3.1787 2.9864 -1.0315 C 0 0 0 0 0 0 1.8080 2.5414 -1.0257 C 0 0 0 0 0 0 1.3849 1.6358 -0.1128 C 0 0 0 0 0 0 2.3441 1.0229 0.8259 C 0 0 0 0 0 0 2.0084 0.1372 1.6164 O 0 0 0 0 0 0 3.6391 1.4733 0.7702 N 0 0 0 0 0 0 4.6232 0.8745 1.6969 C 0 0 0 0 0 0 4.6039 1.5699 3.0702 C 0 0 0 0 0 0 5.6316 0.9787 4.0142 C 0 0 0 0 0 0 5.2959 -0.1309 4.8199 C 0 0 0 0 0 0 6.2499 -0.6833 5.6977 C 0 0 0 0 0 0 7.5398 -0.1263 5.7676 C 0 0 0 0 0 0 7.8848 0.9618 4.9467 C 0 0 0 0 0 0 6.9318 1.5241 4.0778 C 0 0 0 0 0 0 9.1614 1.4362 4.9848 O 0 0 0 0 0 0 8.4630 -0.6085 6.6467 O 0 0 0 0 0 0 -0.0738 1.1838 -0.0566 C 0 0 2 0 0 0 -0.0758 0.0963 -0.1492 H 0 0 0 0 0 0 -0.8471 1.7120 -1.2522 C 0 0 0 0 0 0 -0.3138 2.6026 -2.1165 C 0 0 0 0 0 0 0.9658 3.0774 -1.9720 O 0 0 0 0 0 0 -0.9460 3.1438 -3.2196 N 0 0 0 0 0 0 -2.1689 1.1981 -1.4244 C 0 0 0 0 0 0 -3.2372 0.7899 -1.6087 N 0 0 0 0 0 0 -0.7586 1.5632 1.2530 C 0 0 0 0 0 0 -0.9418 2.9223 1.5928 C 0 0 0 0 0 0 -1.5724 3.2720 2.8028 C 0 0 0 0 0 0 -2.0209 2.2651 3.6797 C 0 0 0 0 0 0 -1.8385 0.9098 3.3480 C 0 0 0 0 0 0 -1.2103 0.5596 2.1379 C 0 0 0 0 0 0 -2.2671 -0.0563 4.1934 F 0 0 0 0 0 0 5.6104 3.8945 -0.6570 H 0 0 0 0 0 0 5.8384 3.1577 0.9115 H 0 0 0 0 0 0 6.1656 2.2289 -0.5651 H 0 0 0 0 0 0 3.4852 3.7502 -1.7325 H 0 0 0 0 0 0 4.4218 -0.1901 1.8321 H 0 0 0 0 0 0 5.6298 0.8817 1.2834 H 0 0 0 0 0 0 4.7903 2.6389 2.9628 H 0 0 0 0 0 0 3.6162 1.4805 3.5256 H 0 0 0 0 0 0 4.3046 -0.5598 4.7711 H 0 0 0 0 0 0 5.9879 -1.5232 6.3243 H 0 0 0 0 0 0 7.2067 2.3614 3.4532 H 0 0 0 0 0 0 9.7605 0.7276 5.1697 H 0 0 0 0 0 0 8.9539 0.1037 7.0296 H 0 0 0 0 0 0 -0.4763 3.8109 -3.8166 H 0 0 0 0 0 0 -1.8973 2.9177 -3.4826 H 0 0 0 0 0 0 -0.5991 3.7021 0.9266 H 0 0 0 0 0 0 -1.7127 4.3118 3.0599 H 0 0 0 0 0 0 -2.5047 2.5266 4.6090 H 0 0 0 0 0 0 -1.0700 -0.4855 1.9037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 M END > ZINC02354607 > 19_S_5_21_27_20 > 37.9782 > 4.15212e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02354607-697 $$$$ ZINC02354609 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4651 5.5234 1.1354 C 0 0 0 0 0 0 -0.1851 6.3484 1.2177 C 0 0 0 0 0 0 -0.2212 7.6908 1.1888 C 0 0 0 0 0 0 1.0040 8.4466 1.2604 C 0 0 0 0 0 0 2.1962 7.8124 1.3545 C 0 0 0 0 0 0 2.2598 6.3393 1.3074 C 0 0 0 0 0 0 3.3331 5.7322 1.2602 O 0 0 0 0 0 0 1.0626 5.6693 1.3010 N 0 0 0 0 0 0 1.0932 4.1929 1.3596 C 0 0 0 0 0 0 1.2697 3.5671 -0.0363 C 0 0 0 0 0 0 1.2651 2.0527 0.0223 C 0 0 0 0 0 0 2.4658 1.3508 0.2653 C 0 0 0 0 0 0 2.4642 -0.0572 0.3214 C 0 0 0 0 0 0 1.2610 -0.7622 0.1364 C 0 0 0 0 0 0 0.0593 -0.0646 -0.0787 C 0 0 0 0 0 0 0.0584 1.3406 -0.1479 C 0 0 0 0 0 0 -1.1017 -0.7698 -0.1850 O 0 0 0 0 0 0 1.2426 -2.1249 0.1328 O 0 0 0 0 0 0 3.5059 8.5912 1.4679 C 0 0 1 0 0 0 4.1459 8.2598 0.6483 H 0 0 0 0 0 0 3.2708 10.0751 1.2481 C 0 0 0 0 0 0 2.0299 10.5988 1.1456 C 0 0 0 0 0 0 0.9038 9.8180 1.2238 O 0 0 0 0 0 0 1.7234 11.9328 0.9570 N 0 0 0 0 0 0 4.4410 10.8867 1.1329 C 0 0 0 0 0 0 5.3687 11.5699 1.0125 N 0 0 0 0 0 0 4.2320 8.3397 2.7856 C 0 0 0 0 0 0 5.5166 7.7545 2.7917 C 0 0 0 0 0 0 6.1845 7.5239 4.0104 C 0 0 0 0 0 0 5.5717 7.8768 5.2286 C 0 0 0 0 0 0 4.2907 8.4590 5.2287 C 0 0 0 0 0 0 3.6229 8.6903 4.0115 C 0 0 0 0 0 0 3.6994 8.7962 6.3984 F 0 0 0 0 0 0 -1.7197 5.1127 2.1131 H 0 0 0 0 0 0 -2.3033 6.1428 0.8140 H 0 0 0 0 0 0 -1.3889 4.7069 0.4181 H 0 0 0 0 0 0 -1.1641 8.2150 1.1177 H 0 0 0 0 0 0 0.2073 3.7895 1.8467 H 0 0 0 0 0 0 1.9063 3.8583 2.0073 H 0 0 0 0 0 0 2.2087 3.8972 -0.4834 H 0 0 0 0 0 0 0.4819 3.9012 -0.7120 H 0 0 0 0 0 0 3.3927 1.8893 0.4055 H 0 0 0 0 0 0 3.3855 -0.5943 0.4931 H 0 0 0 0 0 0 -0.8700 1.8665 -0.3157 H 0 0 0 0 0 0 -1.0612 -1.5398 0.3635 H 0 0 0 0 0 0 0.6392 -2.4420 -0.5231 H 0 0 0 0 0 0 0.7633 12.2479 0.9236 H 0 0 0 0 0 0 2.4228 12.6637 0.9139 H 0 0 0 0 0 0 5.9935 7.4707 1.8638 H 0 0 0 0 0 0 7.1664 7.0734 4.0109 H 0 0 0 0 0 0 6.0799 7.7010 6.1651 H 0 0 0 0 0 0 2.6400 9.1381 4.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 M END > ZINC02354609 > 19_R_5_21_27_20 > 37.7617 > 0.000120532 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02354609-698 $$$$ ZINC02355250 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.1349 4.4013 0.6655 C 0 0 0 0 0 0 -2.2757 3.1374 1.0929 C 0 0 0 0 0 0 -1.2584 2.0370 0.8575 C 0 0 0 0 0 0 -0.7430 1.4743 2.0984 N 0 0 0 0 0 0 -1.0282 0.2919 2.6916 C 0 0 0 0 0 0 -0.3271 0.0922 3.8117 N 0 0 0 0 0 0 0.4591 1.2071 3.9729 N 0 0 0 0 0 0 0.1811 1.9927 2.9330 C 0 0 0 0 0 0 0.9438 3.5574 2.6371 S 0 0 0 0 0 0 1.9236 3.7013 4.1739 C 0 0 0 0 0 0 2.7039 5.0085 4.3159 C 0 0 0 0 0 0 3.4908 5.1349 5.2502 O 0 0 0 0 0 0 2.4793 5.9489 3.3814 N 0 0 0 0 0 0 3.0433 7.2451 3.2452 C 0 0 0 0 0 0 2.9691 7.8517 1.9716 C 0 0 0 0 0 0 3.4931 9.1433 1.7650 C 0 0 0 0 0 0 4.0826 9.8366 2.8374 C 0 0 0 0 0 0 4.1529 9.2512 4.1152 C 0 0 0 0 0 0 3.6307 7.9584 4.3204 C 0 0 0 0 0 0 4.7512 11.4730 2.5529 S 0 0 0 0 0 0 3.8276 12.2391 1.7067 O 0 0 0 0 0 0 5.2514 12.0110 3.8244 O 0 0 0 0 0 0 6.1242 11.1504 1.6070 N 0 0 0 0 0 0 -1.9720 -0.7051 2.1922 C 0 0 0 0 0 0 -3.3124 -0.3601 1.9112 C 0 0 0 0 0 0 -4.2090 -1.3337 1.4264 C 0 0 0 0 0 0 -3.7725 -2.6567 1.2255 C 0 0 0 0 0 0 -2.4404 -3.0086 1.5128 C 0 0 0 0 0 0 -1.5429 -2.0358 1.9973 C 0 0 0 0 0 0 -4.6340 -3.5894 0.7586 F 0 0 0 0 0 0 -1.2609 4.7165 0.1137 H 0 0 0 0 0 0 -2.8953 5.1434 0.8631 H 0 0 0 0 0 0 -3.1669 2.8687 1.6417 H 0 0 0 0 0 0 -1.7118 1.2476 0.2581 H 0 0 0 0 0 0 -0.4181 2.4168 0.2747 H 0 0 0 0 0 0 1.2598 3.6104 5.0344 H 0 0 0 0 0 0 2.6309 2.8727 4.2279 H 0 0 0 0 0 0 1.8551 5.6454 2.6475 H 0 0 0 0 0 0 2.5174 7.3305 1.1399 H 0 0 0 0 0 0 3.4473 9.6134 0.7931 H 0 0 0 0 0 0 4.6014 9.7953 4.9338 H 0 0 0 0 0 0 3.6846 7.5375 5.3137 H 0 0 0 0 0 0 6.8456 10.7578 2.2075 H 0 0 0 0 0 0 6.4385 12.0284 1.2001 H 0 0 0 0 0 0 -3.6596 0.6481 2.0766 H 0 0 0 0 0 0 -5.2348 -1.0726 1.2119 H 0 0 0 0 0 0 -2.1116 -4.0266 1.3636 H 0 0 0 0 0 0 -0.5221 -2.3098 2.2243 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02355250 > -20.4482 > 7.54548e-05 > 1 > ZINC02355250-699 $$$$ ZINC02356458 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.5724 -8.2779 -11.3621 C 0 0 0 0 0 0 -3.9457 -7.3841 -10.2852 C 0 0 0 0 0 0 -4.9826 -6.5022 -9.5734 C 0 0 0 0 0 0 -4.3592 -5.6074 -8.4960 C 0 0 0 0 0 0 -5.3933 -4.8367 -7.9011 O 0 0 0 0 0 0 -5.0567 -3.9558 -6.8971 C 0 0 0 0 0 0 -6.1064 -3.2096 -6.3273 C 0 0 0 0 0 0 -5.8586 -2.2843 -5.2947 C 0 0 0 0 0 0 -4.5481 -2.0880 -4.8113 C 0 0 0 0 0 0 -3.4909 -2.8343 -5.3797 C 0 0 0 0 0 0 -3.7402 -3.7596 -6.4124 C 0 0 0 0 0 0 -4.3158 -1.1152 -3.7318 C 0 0 0 0 0 0 -3.1444 -0.8912 -3.2531 N 0 0 0 0 0 0 -3.0461 0.0259 -2.2595 N 0 0 0 0 0 0 -1.9059 0.3813 -1.6510 C 0 0 0 0 0 0 -0.8053 -0.0938 -1.9286 O 0 0 0 0 0 0 -2.1177 1.4158 -0.5914 C 0 0 0 0 0 0 -1.2072 1.8949 0.3156 C 0 0 0 0 0 0 -1.9235 2.8369 1.0389 N 0 0 0 0 0 0 -3.2023 2.9165 0.5990 N 0 0 0 0 0 0 -3.3350 2.0757 -0.3768 N 0 0 0 0 0 0 -1.4969 3.6755 2.0930 C 0 0 0 0 0 0 -1.6481 5.0941 2.0687 C 0 0 0 0 0 0 -1.1895 5.6185 3.1733 N 0 0 0 0 0 0 -0.7351 4.5214 3.9238 O 0 0 0 0 0 0 -0.9431 3.3193 3.2264 N 0 0 0 0 0 0 -2.1880 5.8937 1.0498 N 0 0 0 0 0 0 0.2034 1.6116 0.5536 C 0 0 0 0 0 0 1.1746 2.0021 -0.3922 C 0 0 0 0 0 0 2.5392 1.7359 -0.1676 C 0 0 0 0 0 0 2.9435 1.0739 1.0071 C 0 0 0 0 0 0 1.9803 0.6741 1.9525 C 0 0 0 0 0 0 0.6163 0.9389 1.7234 C 0 0 0 0 0 0 -5.3168 -8.9503 -10.9342 H 0 0 0 0 0 0 -5.0626 -7.6832 -12.1337 H 0 0 0 0 0 0 -3.8137 -8.8913 -11.8492 H 0 0 0 0 0 0 -3.1809 -6.7541 -10.7415 H 0 0 0 0 0 0 -3.4328 -8.0094 -9.5531 H 0 0 0 0 0 0 -5.7475 -7.1311 -9.1161 H 0 0 0 0 0 0 -5.4957 -5.8760 -10.3043 H 0 0 0 0 0 0 -3.6115 -4.9524 -8.9464 H 0 0 0 0 0 0 -3.8666 -6.2242 -7.7425 H 0 0 0 0 0 0 -7.1142 -3.3518 -6.6895 H 0 0 0 0 0 0 -6.6855 -1.7276 -4.8784 H 0 0 0 0 0 0 -2.4777 -2.7021 -5.0262 H 0 0 0 0 0 0 -2.9009 -4.3058 -6.8144 H 0 0 0 0 0 0 -5.1809 -0.5775 -3.3395 H 0 0 0 0 0 0 -3.8935 0.4840 -1.9547 H 0 0 0 0 0 0 -2.4931 5.5041 0.1700 H 0 0 0 0 0 0 -2.1846 6.8985 1.1400 H 0 0 0 0 0 0 0.8734 2.5001 -1.3024 H 0 0 0 0 0 0 3.2745 2.0343 -0.9005 H 0 0 0 0 0 0 3.9899 0.8672 1.1793 H 0 0 0 0 0 0 2.2865 0.1613 2.8527 H 0 0 0 0 0 0 -0.1150 0.6251 2.4543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02356458 > 44.064 > 8.11367e-05 > 1 > ZINC02356458-700 $$$$ ZINC02358090 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.5298 3.7453 17.6864 C 0 0 0 0 0 0 -4.3520 3.7441 16.1772 C 0 0 0 0 0 0 -3.4842 2.7955 15.6052 C 0 0 0 0 0 0 -3.2879 2.7560 14.2151 C 0 0 0 0 0 0 -3.9483 3.6581 13.3546 C 0 0 0 0 0 0 -4.8272 4.6186 13.9356 C 0 0 0 0 0 0 -5.0301 4.6640 15.3384 C 0 0 0 0 0 0 -5.9801 5.7091 15.9152 C 0 0 0 0 0 0 -5.5032 5.5272 13.1630 O 0 0 0 0 0 0 -3.6903 3.5533 11.9100 C 0 0 0 0 0 0 -2.8925 2.7094 11.1839 C 0 0 0 0 0 0 -3.0792 3.1187 9.8302 C 0 0 0 0 0 0 -3.9271 4.1388 9.7147 N 0 0 0 0 0 0 -4.2851 4.3853 10.9923 N 0 0 0 0 0 0 -4.9351 5.1161 11.2730 H 0 0 0 0 0 0 -2.3625 2.4265 8.7061 C 0 0 0 0 0 0 -1.5898 1.4858 8.8875 O 0 0 0 0 0 0 -2.6509 2.9352 7.5073 N 0 0 0 0 0 0 -2.1039 2.4633 6.2450 C 0 0 0 0 0 0 -2.6521 3.2832 5.0688 C 0 0 0 0 0 0 -2.0975 2.8119 3.7380 C 0 0 0 0 0 0 -2.7693 1.8071 3.0077 C 0 0 0 0 0 0 -2.2517 1.3660 1.7733 C 0 0 0 0 0 0 -1.0611 1.9281 1.2757 C 0 0 0 0 0 0 -0.3859 2.9322 1.9960 C 0 0 0 0 0 0 -0.9048 3.3726 3.2303 C 0 0 0 0 0 0 -0.4272 1.3760 -0.3054 S 0 0 0 0 0 0 -0.1689 -0.0682 -0.2543 O 0 0 0 0 0 0 0.6004 2.3221 -0.7592 O 0 0 0 0 0 0 -1.7555 1.5960 -1.3422 N 0 0 0 0 0 0 -4.2225 4.7026 18.1082 H 0 0 0 0 0 0 -5.5717 3.5613 17.9501 H 0 0 0 0 0 0 -3.9285 2.9688 18.1601 H 0 0 0 0 0 0 -2.9590 2.0865 16.2294 H 0 0 0 0 0 0 -2.6156 2.0160 13.8084 H 0 0 0 0 0 0 -5.6315 6.7114 15.6643 H 0 0 0 0 0 0 -6.9803 5.5750 15.5022 H 0 0 0 0 0 0 -6.0742 5.6661 16.9982 H 0 0 0 0 0 0 -6.0435 6.0951 13.6910 H 0 0 0 0 0 0 -2.2599 1.9108 11.5408 H 0 0 0 0 0 0 -3.3052 3.7062 7.5367 H 0 0 0 0 0 0 -2.3518 1.4077 6.1188 H 0 0 0 0 0 0 -1.0149 2.5304 6.2782 H 0 0 0 0 0 0 -2.4092 4.3387 5.2005 H 0 0 0 0 0 0 -3.7411 3.2202 5.0415 H 0 0 0 0 0 0 -3.6804 1.3692 3.3905 H 0 0 0 0 0 0 -2.7537 0.5977 1.2029 H 0 0 0 0 0 0 0.5258 3.3557 1.5998 H 0 0 0 0 0 0 -0.3820 4.1393 3.7847 H 0 0 0 0 0 0 -1.5703 1.0832 -2.2013 H 0 0 0 0 0 0 -1.8540 2.5904 -1.5328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02358090 > -9.16271 > 7.12892e-05 > 1 > ZINC02358090-701 $$$$ ZINC02358090 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.7254 3.4575 17.6326 C 0 0 0 0 0 0 -4.4575 3.5969 16.1440 C 0 0 0 0 0 0 -3.4940 2.7642 15.5447 C 0 0 0 0 0 0 -3.2136 2.8744 14.1720 C 0 0 0 0 0 0 -3.8797 3.8211 13.3633 C 0 0 0 0 0 0 -4.8529 4.6627 13.9730 C 0 0 0 0 0 0 -5.1504 4.5462 15.3540 C 0 0 0 0 0 0 -6.1998 5.4539 15.9848 C 0 0 0 0 0 0 -5.5126 5.6024 13.2330 O 0 0 0 0 0 0 -3.5356 3.8685 11.9238 C 0 0 0 0 0 0 -2.8260 2.8897 11.1593 C 0 0 0 0 0 0 -2.7846 3.4220 9.9053 C 0 0 0 0 0 0 -3.4151 4.6404 9.9318 N 0 0 0 0 0 0 -3.8818 4.9182 11.1656 N 0 0 0 0 0 0 -3.4931 5.2932 9.1652 H 0 0 0 0 0 0 -2.1530 2.7810 8.7317 C 0 0 0 0 0 0 -1.3486 1.8629 8.8684 O 0 0 0 0 0 0 -2.5434 3.2209 7.5289 N 0 0 0 0 0 0 -2.0342 2.6793 6.2746 C 0 0 0 0 0 0 -2.6741 3.3795 5.0670 C 0 0 0 0 0 0 -2.1567 2.8295 3.7518 C 0 0 0 0 0 0 -2.8056 1.7352 3.1385 C 0 0 0 0 0 0 -2.3212 1.2199 1.9194 C 0 0 0 0 0 0 -1.1866 1.7978 1.3197 C 0 0 0 0 0 0 -0.5354 2.8913 1.9223 C 0 0 0 0 0 0 -1.0207 3.4058 3.1415 C 0 0 0 0 0 0 -0.5936 1.1470 -0.2395 S 0 0 0 0 0 0 -0.2426 -0.2692 -0.0784 O 0 0 0 0 0 0 0.3505 2.1090 -0.8228 O 0 0 0 0 0 0 -1.9792 1.1969 -1.2219 N 0 0 0 0 0 0 -4.6740 4.4284 18.1259 H 0 0 0 0 0 0 -5.7145 3.0316 17.8019 H 0 0 0 0 0 0 -3.9933 2.8057 18.1099 H 0 0 0 0 0 0 -2.9600 2.0341 16.1358 H 0 0 0 0 0 0 -2.4660 2.2238 13.7451 H 0 0 0 0 0 0 -5.7182 6.3240 16.4299 H 0 0 0 0 0 0 -6.9252 5.8083 15.2528 H 0 0 0 0 0 0 -6.7678 4.9368 16.7566 H 0 0 0 0 0 0 -5.1244 5.6113 12.3592 H 0 0 0 0 0 0 -2.4141 1.9410 11.4694 H 0 0 0 0 0 0 -3.2717 3.9124 7.4876 H 0 0 0 0 0 0 -2.2356 1.6067 6.2363 H 0 0 0 0 0 0 -0.9488 2.7956 6.2451 H 0 0 0 0 0 0 -2.4763 4.4518 5.1027 H 0 0 0 0 0 0 -3.7588 3.2643 5.0941 H 0 0 0 0 0 0 -3.6731 1.2835 3.5988 H 0 0 0 0 0 0 -2.8055 0.3822 1.4383 H 0 0 0 0 0 0 0.3333 3.3252 1.4482 H 0 0 0 0 0 0 -0.5141 4.2410 3.6042 H 0 0 0 0 0 0 -1.8063 0.6123 -2.0367 H 0 0 0 0 0 0 -2.1412 2.1613 -1.5021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 40 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02358090 > -12.4976 > 9.69441e-05 > 1 > ZINC02358090-702 $$$$ ZINC02361932 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.5899 2.8911 -0.1365 C 0 0 0 0 0 0 -1.9515 3.9894 0.4709 C 0 0 0 0 0 0 -0.6008 3.8906 0.8518 C 0 0 0 0 0 0 0.0970 2.6963 0.6141 C 0 0 0 0 0 0 -0.5176 1.5741 -0.0148 C 0 0 0 0 0 0 -1.8816 1.6954 -0.3733 C 0 0 0 0 0 0 0.4728 0.5384 -0.1542 C 0 0 0 0 0 0 1.6216 1.0139 0.4280 C 0 0 0 0 0 0 1.3945 2.3069 0.8680 N 0 0 0 0 0 0 2.0842 2.8669 1.3543 H 0 0 0 0 0 0 0.2891 -0.7908 -0.8211 C 0 0 0 0 0 0 0.6683 -0.7199 -2.3104 C 0 0 1 0 0 0 1.7293 -0.4906 -2.4245 H 0 0 0 0 0 0 0.3374 -1.9457 -3.0876 C 0 0 0 0 0 0 -0.8917 -2.4394 -3.2483 N 0 0 0 0 0 0 -0.8372 -3.2078 -4.3873 N 0 0 0 0 0 0 0.4151 -3.1072 -4.8340 C 0 0 0 0 0 0 1.2129 -2.3537 -4.0366 O 0 0 0 0 0 0 1.0259 -3.4792 -6.4304 S 0 0 0 0 0 0 0.3459 -2.0011 -7.2526 C 0 0 0 0 0 0 0.9052 -0.6965 -6.6739 C 0 0 0 0 0 0 0.3456 -0.1593 -5.7072 O 0 0 0 0 0 0 2.0538 -0.2539 -7.2099 N 0 0 0 0 0 0 2.8160 0.8845 -6.8306 C 0 0 0 0 0 0 4.2060 0.8588 -7.0747 C 0 0 0 0 0 0 5.0132 1.9560 -6.7145 C 0 0 0 0 0 0 4.4369 3.0897 -6.1099 C 0 0 0 0 0 0 3.0496 3.1312 -5.8799 C 0 0 0 0 0 0 2.2400 2.0412 -6.2512 C 0 0 0 0 0 0 2.3334 4.5065 -5.1270 Cl 0 0 0 0 0 0 -1.0975 -0.0104 -3.0042 H 0 0 0 0 0 0 -0.0124 1.2006 -2.6552 H 0 0 0 0 0 0 -3.6372 2.9670 -0.4002 H 0 0 0 0 0 0 -2.5030 4.9015 0.6599 H 0 0 0 0 0 0 -0.1146 4.7283 1.3312 H 0 0 0 0 0 0 -2.4125 0.8591 -0.8012 H 0 0 0 0 0 0 2.5899 0.5472 0.5696 H 0 0 0 0 0 0 -0.7447 -1.1224 -0.7058 H 0 0 0 0 0 0 0.8942 -1.5518 -0.3251 H 0 0 0 0 0 0 0.5538 -2.0590 -8.3214 H 0 0 0 0 0 0 -0.7400 -2.0048 -7.1466 H 0 0 0 0 0 0 2.4685 -0.8467 -7.9163 H 0 0 0 0 0 0 4.6719 -0.0028 -7.5332 H 0 0 0 0 0 0 6.0778 1.9291 -6.9012 H 0 0 0 0 0 0 5.0567 3.9302 -5.8303 H 0 0 0 0 0 0 1.1758 2.1219 -6.0936 H 0 0 0 0 0 0 -0.1308 0.2786 -3.0459 N 0 3 0 0 0 0 0.1390 0.2536 -4.0319 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 47 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 31 47 1 0 0 0 32 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC02361932 > 12_S_47_14_11_13 > -45.4814 > 0.000100353 > 1 > 12_S_47_14_11_13 > 12_S_47_14_11_13 > ZINC02361932-703 $$$$ ZINC02363808 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.0659 -2.6333 -1.2069 C 0 0 0 0 0 0 4.8428 -3.1105 -0.6663 O 0 0 0 0 0 0 3.7880 -2.2289 -0.5442 C 0 0 0 0 0 0 3.7668 -0.9699 -1.1953 C 0 0 0 0 0 0 2.6606 -0.1113 -1.0690 C 0 0 0 0 0 0 1.5544 -0.4847 -0.2816 C 0 0 0 0 0 0 1.5607 -1.7386 0.3571 C 0 0 0 0 0 0 2.6632 -2.6137 0.2324 C 0 0 0 0 0 0 2.6275 -3.9242 0.9634 C 0 0 0 0 0 0 3.5413 -4.3186 1.6774 O 0 0 0 0 0 0 1.5275 -4.6480 0.7891 N 0 0 0 0 0 0 0.4761 0.3120 -0.1491 N 0 0 0 0 0 0 0.2746 1.6353 0.0255 C 0 0 0 0 0 0 -1.0386 2.1503 0.1801 C 0 0 0 0 0 0 -2.1981 1.3337 0.1227 C 0 0 0 0 0 0 -3.4757 1.9081 0.2768 C 0 0 0 0 0 0 -3.6079 3.2941 0.4835 C 0 0 0 0 0 0 -2.4629 4.1124 0.5378 C 0 0 0 0 0 0 -1.1717 3.5463 0.3920 C 0 0 0 0 0 0 0.0185 4.3184 0.4340 C 0 0 0 0 0 0 1.2365 3.7538 0.2585 N 0 0 0 0 0 0 1.3618 2.4385 0.0620 N 0 0 0 0 0 0 0.0507 5.7753 0.6679 C 0 0 0 0 0 0 0.5799 6.6475 -0.3074 C 0 0 0 0 0 0 0.6119 8.0400 -0.0963 C 0 0 0 0 0 0 0.1140 8.5922 1.1090 C 0 0 0 0 0 0 -0.4051 7.7224 2.0868 C 0 0 0 0 0 0 -0.4330 6.3309 1.8722 C 0 0 0 0 0 0 0.1014 9.9380 1.4013 O 0 0 0 0 0 0 0.6598 10.8349 0.4521 C 0 0 0 0 0 0 0.5623 12.2056 0.9752 C 0 0 0 0 0 0 0.4759 13.3380 1.4241 C 0 0 0 0 0 0 5.9701 -2.4089 -2.2698 H 0 0 0 0 0 0 6.4192 -1.7466 -0.6785 H 0 0 0 0 0 0 6.8287 -3.4046 -1.1015 H 0 0 0 0 0 0 4.5885 -0.6355 -1.8085 H 0 0 0 0 0 0 2.6736 0.8409 -1.5794 H 0 0 0 0 0 0 0.7263 -2.0304 0.9774 H 0 0 0 0 0 0 0.8186 -4.3328 0.1504 H 0 0 0 0 0 0 1.4829 -5.5418 1.2497 H 0 0 0 0 0 0 -0.3614 -0.1932 0.0731 H 0 0 0 0 0 0 -2.1261 0.2742 -0.0575 H 0 0 0 0 0 0 -4.3600 1.2875 0.2281 H 0 0 0 0 0 0 -4.5914 3.7305 0.5933 H 0 0 0 0 0 0 -2.5815 5.1765 0.6809 H 0 0 0 0 0 0 0.9706 6.2369 -1.2275 H 0 0 0 0 0 0 1.0272 8.6611 -0.8748 H 0 0 0 0 0 0 -0.7798 8.1303 3.0142 H 0 0 0 0 0 0 -0.8259 5.6817 2.6412 H 0 0 0 0 0 0 1.7132 10.6148 0.2729 H 0 0 0 0 0 0 0.1195 10.7945 -0.4946 H 0 0 0 0 0 0 0.3978 14.3231 1.8256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 3 0 0 0 32 52 1 0 0 0 M END > ZINC02363808 > 20.53 > 8.54099e-05 > 1 > ZINC02363808-704 $$$$ ZINC02365763 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.5649 2.7472 -1.9443 C 0 0 0 0 0 0 4.4043 1.9231 -1.3972 C 0 0 0 0 0 0 3.3203 2.5146 -0.8687 C 0 0 0 0 0 0 2.2348 1.7113 -0.3645 C 0 0 0 0 0 0 2.2965 0.3603 -0.4241 C 0 0 0 0 0 0 3.4397 -0.3029 -1.0791 C 0 0 0 0 0 0 3.4661 -1.5208 -1.2790 O 0 0 0 0 0 0 4.4744 0.5043 -1.4793 N 0 0 0 0 0 0 5.6822 -0.1418 -2.0341 C 0 0 0 0 0 0 5.5329 -0.4449 -3.5368 C 0 0 0 0 0 0 6.7672 -1.1223 -4.0977 C 0 0 0 0 0 0 7.7722 -0.3574 -4.7299 C 0 0 0 0 0 0 8.9229 -0.9878 -5.2437 C 0 0 0 0 0 0 9.0628 -2.3813 -5.1205 C 0 0 0 0 0 0 8.0692 -3.1480 -4.4914 C 0 0 0 0 0 0 6.9174 -2.5212 -3.9773 C 0 0 0 0 0 0 8.2545 -4.4984 -4.3948 O 0 0 0 0 0 0 10.1521 -3.0374 -5.5969 O 0 0 0 0 0 0 1.1787 -0.5135 0.1421 C 0 0 2 0 0 0 0.8414 -1.1666 -0.6645 H 0 0 0 0 0 0 -0.0199 0.3328 0.5326 C 0 0 0 0 0 0 0.0230 1.6830 0.5316 C 0 0 0 0 0 0 1.1519 2.3731 0.1664 O 0 0 0 0 0 0 -1.0118 2.5295 0.8810 N 0 0 0 0 0 0 -1.2077 -0.3810 0.8804 C 0 0 0 0 0 0 -2.1983 -0.9217 1.1424 N 0 0 0 0 0 0 1.6422 -1.3782 1.3096 C 0 0 0 0 0 0 2.0937 -0.7761 2.5050 C 0 0 0 0 0 0 2.5187 -1.5739 3.5847 C 0 0 0 0 0 0 2.4959 -2.9774 3.4752 C 0 0 0 0 0 0 2.0491 -3.5823 2.2849 C 0 0 0 0 0 0 1.6232 -2.7854 1.2048 C 0 0 0 0 0 0 5.8936 2.4035 -2.9245 H 0 0 0 0 0 0 5.2745 3.7919 -2.0618 H 0 0 0 0 0 0 6.4116 2.7198 -1.2573 H 0 0 0 0 0 0 3.2542 3.5921 -0.8100 H 0 0 0 0 0 0 6.5786 0.4488 -1.8537 H 0 0 0 0 0 0 5.8861 -1.0716 -1.4989 H 0 0 0 0 0 0 4.6724 -1.0929 -3.7102 H 0 0 0 0 0 0 5.3368 0.4695 -4.0972 H 0 0 0 0 0 0 7.6681 0.7140 -4.8234 H 0 0 0 0 0 0 9.6949 -0.4088 -5.7288 H 0 0 0 0 0 0 6.1481 -3.1010 -3.4882 H 0 0 0 0 0 0 7.5401 -4.9343 -3.9555 H 0 0 0 0 0 0 9.9992 -3.9521 -5.3882 H 0 0 0 0 0 0 -1.9129 2.2008 1.2053 H 0 0 0 0 0 0 -0.8905 3.5332 0.8757 H 0 0 0 0 0 0 2.1149 0.3005 2.5991 H 0 0 0 0 0 0 2.8618 -1.1096 4.4978 H 0 0 0 0 0 0 2.8216 -3.5902 4.3032 H 0 0 0 0 0 0 2.0338 -4.6591 2.1987 H 0 0 0 0 0 0 1.2900 -3.2617 0.2937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02365763 > 19_S_5_21_27_20 > 35.5782 > 9.69896e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02365763-705 $$$$ ZINC02365765 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.6211 -0.9286 0.0300 C 0 0 0 0 0 0 2.4079 -0.0080 0.1113 C 0 0 0 0 0 0 2.5495 1.3097 0.3299 C 0 0 0 0 0 0 1.3856 2.1563 0.4082 C 0 0 0 0 0 0 0.1457 1.6319 0.2660 C 0 0 0 0 0 0 -0.0319 0.1757 0.1120 C 0 0 0 0 0 0 -1.1467 -0.3536 0.1220 O 0 0 0 0 0 0 1.1091 -0.5740 -0.0228 N 0 0 0 0 0 0 0.9618 -2.0202 -0.2892 C 0 0 0 0 0 0 0.7733 -2.8268 1.0091 C 0 0 0 0 0 0 0.6596 -4.3131 0.7356 C 0 0 0 0 0 0 -0.5966 -4.8820 0.4329 C 0 0 0 0 0 0 -0.7053 -6.2635 0.1771 C 0 0 0 0 0 0 0.4431 -7.0746 0.2223 C 0 0 0 0 0 0 1.6994 -6.5059 0.4968 C 0 0 0 0 0 0 1.8106 -5.1294 0.7650 C 0 0 0 0 0 0 2.8040 -7.3030 0.4654 O 0 0 0 0 0 0 0.3560 -8.4213 0.0316 O 0 0 0 0 0 0 -1.1005 2.5145 0.3011 C 0 0 1 0 0 0 -1.7583 2.1130 1.0739 H 0 0 0 0 0 0 -0.7471 3.9260 0.7351 C 0 0 0 0 0 0 0.5327 4.3366 0.8704 C 0 0 0 0 0 0 1.5929 3.4973 0.6346 O 0 0 0 0 0 0 0.9455 5.6003 1.2474 N 0 0 0 0 0 0 -1.8479 4.7926 1.0152 C 0 0 0 0 0 0 -2.7111 5.5195 1.2780 N 0 0 0 0 0 0 -1.8522 2.5215 -1.0259 C 0 0 0 0 0 0 -1.2439 3.0519 -2.1852 C 0 0 0 0 0 0 -1.9385 3.0611 -3.4100 C 0 0 0 0 0 0 -3.2439 2.5387 -3.4833 C 0 0 0 0 0 0 -3.8534 2.0059 -2.3313 C 0 0 0 0 0 0 -3.1599 1.9972 -1.1058 C 0 0 0 0 0 0 3.8185 -1.2115 -1.0046 H 0 0 0 0 0 0 4.5128 -0.4257 0.4061 H 0 0 0 0 0 0 3.4989 -1.8322 0.6262 H 0 0 0 0 0 0 3.5317 1.7472 0.4417 H 0 0 0 0 0 0 0.1081 -2.1963 -0.9472 H 0 0 0 0 0 0 1.8004 -2.4128 -0.8614 H 0 0 0 0 0 0 1.6014 -2.6517 1.6964 H 0 0 0 0 0 0 -0.1258 -2.4975 1.5323 H 0 0 0 0 0 0 -1.4815 -4.2618 0.3996 H 0 0 0 0 0 0 -1.6688 -6.7006 -0.0405 H 0 0 0 0 0 0 2.7803 -4.7030 0.9769 H 0 0 0 0 0 0 2.6905 -7.9828 -0.1830 H 0 0 0 0 0 0 0.9427 -8.8733 0.6202 H 0 0 0 0 0 0 1.9274 5.8340 1.3044 H 0 0 0 0 0 0 0.3042 6.3607 1.4361 H 0 0 0 0 0 0 -0.2418 3.4545 -2.1396 H 0 0 0 0 0 0 -1.4703 3.4690 -4.2940 H 0 0 0 0 0 0 -3.7774 2.5449 -4.4227 H 0 0 0 0 0 0 -4.8534 1.6010 -2.3870 H 0 0 0 0 0 0 -3.6352 1.5770 -0.2308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02365765 > 19_R_5_21_27_20 > 38.6636 > 7.41467e-05 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02365765-706 $$$$ ZINC02365854 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -12.4006 -5.0079 -1.7302 C 0 0 0 0 0 0 -11.4687 -4.3730 -0.6910 C 0 0 0 0 0 0 -9.9940 -4.7150 -0.9297 C 0 0 0 0 0 0 -9.2211 -4.0833 0.0798 O 0 0 0 0 0 0 -7.8541 -4.2544 0.0596 C 0 0 0 0 0 0 -7.1158 -3.6097 1.0704 C 0 0 0 0 0 0 -5.7147 -3.7315 1.1306 C 0 0 0 0 0 0 -5.0216 -4.5038 0.1771 C 0 0 0 0 0 0 -5.7562 -5.1451 -0.8426 C 0 0 0 0 0 0 -7.1582 -5.0262 -0.9029 C 0 0 0 0 0 0 -3.5696 -4.6418 0.2479 C 0 0 0 0 0 0 -2.5359 -3.7398 0.2077 C 0 0 0 0 0 0 -1.3329 -4.4512 0.3089 N 0 0 0 0 0 0 -1.5884 -5.7149 0.4207 N 0 0 0 0 0 0 -2.9342 -5.8680 0.3875 N 0 0 0 0 0 0 -3.4978 -7.1595 0.5147 C 0 0 0 0 0 0 -3.0200 -8.3027 -0.1959 C 0 0 0 0 0 0 -3.7229 -9.3580 0.1164 N 0 0 0 0 0 0 -4.6705 -8.8914 1.0420 O 0 0 0 0 0 0 -4.5071 -7.5151 1.2722 N 0 0 0 0 0 0 -1.9733 -8.3783 -1.1276 N 0 0 0 0 0 0 -2.6107 -2.2519 0.0636 C 0 0 0 0 0 0 -3.6627 -1.6350 -0.0982 O 0 0 0 0 0 0 -1.4077 -1.6653 0.1387 N 0 0 0 0 0 0 -1.1852 -0.3312 0.0463 N 0 0 0 0 0 0 0.0325 0.0689 0.1408 C 0 0 0 0 0 0 0.4001 1.4914 0.0560 C 0 0 0 0 0 0 -0.5733 2.4999 -0.1360 C 0 0 0 0 0 0 -0.1924 3.8541 -0.2134 C 0 0 0 0 0 0 1.1642 4.2125 -0.0996 C 0 0 0 0 0 0 2.1396 3.2155 0.0917 C 0 0 0 0 0 0 1.7586 1.8611 0.1690 C 0 0 0 0 0 0 -13.4400 -4.7452 -1.5316 H 0 0 0 0 0 0 -12.1585 -4.6671 -2.7373 H 0 0 0 0 0 0 -12.3244 -6.0956 -1.7158 H 0 0 0 0 0 0 -11.7582 -4.7035 0.3072 H 0 0 0 0 0 0 -11.5938 -3.2897 -0.7039 H 0 0 0 0 0 0 -9.6872 -4.3629 -1.9160 H 0 0 0 0 0 0 -9.8538 -5.7965 -0.8913 H 0 0 0 0 0 0 -7.6320 -3.0120 1.8069 H 0 0 0 0 0 0 -5.1724 -3.2212 1.9131 H 0 0 0 0 0 0 -5.2459 -5.7342 -1.5900 H 0 0 0 0 0 0 -7.6765 -5.5365 -1.6996 H 0 0 0 0 0 0 -1.4020 -7.5789 -1.3596 H 0 0 0 0 0 0 -1.7292 -9.2640 -1.5448 H 0 0 0 0 0 0 -0.6085 -2.2686 0.2727 H 0 0 0 0 0 0 0.8369 -0.6537 0.2893 H 0 0 0 0 0 0 -1.6195 2.2409 -0.2252 H 0 0 0 0 0 0 -0.9436 4.6168 -0.3601 H 0 0 0 0 0 0 1.4555 5.2516 -0.1589 H 0 0 0 0 0 0 3.1810 3.4901 0.1792 H 0 0 0 0 0 0 2.5193 1.1080 0.3162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02365854 > 42.5767 > 9.34433e-05 > 1 > ZINC02365854-707 $$$$ ZINC02366703 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.5869 -3.6586 0.1959 C 0 0 0 0 0 0 -4.7807 -2.3919 -0.0013 C 0 0 0 0 0 0 -4.6821 -1.8058 -1.2789 C 0 0 0 0 0 0 -3.9300 -0.6295 -1.4602 C 0 0 0 0 0 0 -3.2767 -0.0200 -0.3683 C 0 0 0 0 0 0 -3.3752 -0.6145 0.9069 C 0 0 0 0 0 0 -4.1235 -1.7928 1.0918 C 0 0 0 0 0 0 -2.5060 1.2049 -0.5495 C 0 0 0 0 0 0 -1.1689 1.4943 -0.4522 C 0 0 0 0 0 0 -0.9995 2.8631 -0.6997 N 0 0 0 0 0 0 -2.1530 3.4039 -0.9329 N 0 0 0 0 0 0 -3.0883 2.4280 -0.8459 N 0 0 0 0 0 0 -4.4499 2.7530 -1.0318 C 0 0 0 0 0 0 -5.1267 3.7350 -0.2497 C 0 0 0 0 0 0 -6.3662 3.8533 -0.6435 N 0 0 0 0 0 0 -6.4918 2.9330 -1.6976 O 0 0 0 0 0 0 -5.2773 2.2625 -1.9221 N 0 0 0 0 0 0 -4.6184 4.5028 0.8091 N 0 0 0 0 0 0 -0.0427 0.5628 -0.1342 C 0 0 0 0 0 0 -0.2008 -0.6008 0.2303 O 0 0 0 0 0 0 1.1573 1.1355 -0.2962 N 0 0 0 0 0 0 2.3473 0.5222 -0.0778 N 0 0 0 0 0 0 3.4097 1.2155 -0.2798 C 0 0 0 0 0 0 4.7690 0.7319 -0.1001 C 0 0 0 0 0 0 5.7730 1.6002 -0.3662 C 0 0 0 0 0 0 7.2249 1.3502 -0.3293 C 0 0 0 0 0 0 8.0759 2.3744 0.1386 C 0 0 0 0 0 0 9.4692 2.1773 0.2048 C 0 0 0 0 0 0 10.0265 0.9494 -0.1979 C 0 0 0 0 0 0 9.1878 -0.0787 -0.6672 C 0 0 0 0 0 0 7.7949 0.1211 -0.7313 C 0 0 0 0 0 0 4.9509 -0.7056 0.3797 C 0 0 0 0 0 0 -5.1709 -4.2626 1.0029 H 0 0 0 0 0 0 -6.6189 -3.4125 0.4465 H 0 0 0 0 0 0 -5.5876 -4.2649 -0.7103 H 0 0 0 0 0 0 -5.1797 -2.2558 -2.1258 H 0 0 0 0 0 0 -3.8596 -0.1933 -2.4461 H 0 0 0 0 0 0 -2.8661 -0.1721 1.7507 H 0 0 0 0 0 0 -4.1845 -2.2360 2.0752 H 0 0 0 0 0 0 -3.6887 4.3564 1.1736 H 0 0 0 0 0 0 -5.2332 5.1097 1.3303 H 0 0 0 0 0 0 1.1682 2.1006 -0.5956 H 0 0 0 0 0 0 3.3441 2.2518 -0.6168 H 0 0 0 0 0 0 5.5252 2.6063 -0.6774 H 0 0 0 0 0 0 7.6607 3.3193 0.4576 H 0 0 0 0 0 0 10.1099 2.9680 0.5672 H 0 0 0 0 0 0 11.0949 0.7962 -0.1475 H 0 0 0 0 0 0 9.6115 -1.0218 -0.9805 H 0 0 0 0 0 0 7.1693 -0.6736 -1.1084 H 0 0 0 0 0 0 4.9755 -1.3902 -0.4683 H 0 0 0 0 0 0 5.8736 -0.8190 0.9484 H 0 0 0 0 0 0 4.1433 -1.0218 1.0416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02366703 > 42.503 > 8.80697e-05 > 1 > ZINC02366703-708 $$$$ ZINC02367730 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.8951 -0.6793 -7.7211 C 0 0 0 0 0 0 4.1885 -0.8054 -6.3665 C 0 0 0 0 0 0 3.2687 0.3765 -6.0866 C 0 0 0 0 0 0 3.7568 1.4469 -5.3073 C 0 0 0 0 0 0 2.9444 2.5634 -5.0348 C 0 0 0 0 0 0 1.6398 2.6273 -5.5561 C 0 0 0 0 0 0 1.1439 1.5673 -6.3373 C 0 0 0 0 0 0 1.9446 0.4282 -6.5893 C 0 0 0 0 0 0 1.4380 -0.6671 -7.3341 N 0 0 0 0 0 0 0.2803 -1.2931 -7.0796 C 0 0 0 0 0 0 -0.5335 -0.8669 -6.2521 O 0 0 0 0 0 0 0.0891 -2.6796 -7.7023 C 0 0 0 0 0 0 1.1511 -3.9515 -6.9209 S 0 0 0 0 0 0 0.8122 -3.5447 -5.2469 C 0 0 0 0 0 0 -0.2634 -3.8471 -4.5178 N 0 0 0 0 0 0 -0.2692 -2.9575 -3.4656 N 0 0 0 0 0 0 0.8055 -2.1884 -3.6451 C 0 0 0 0 0 0 1.5609 -2.5496 -4.7072 O 0 0 0 0 0 0 0.9899 -0.8135 -3.1008 C 0 0 2 0 0 0 1.8750 -0.3608 -3.5511 H 0 0 0 0 0 0 1.0745 -0.7359 -1.5684 C 0 0 0 0 0 0 1.1142 0.6907 -1.1116 C 0 0 0 0 0 0 2.2335 1.4714 -0.9617 C 0 0 0 0 0 0 1.8405 2.7466 -0.5927 N 0 0 0 0 0 0 2.4866 3.5000 -0.3917 H 0 0 0 0 0 0 0.4700 2.8263 -0.4702 C 0 0 0 0 0 0 -0.0132 1.5195 -0.7727 C 0 0 0 0 0 0 -1.4116 1.3112 -0.7053 C 0 0 0 0 0 0 -2.2866 2.3659 -0.3749 C 0 0 0 0 0 0 -1.7816 3.6506 -0.0968 C 0 0 0 0 0 0 -0.3946 3.8819 -0.1414 C 0 0 0 0 0 0 -1.0242 -0.6386 -3.2721 H 0 0 0 0 0 0 -0.2359 0.8252 -3.3685 H 0 0 0 0 0 0 5.5546 -1.5299 -7.8976 H 0 0 0 0 0 0 4.1845 -0.6346 -8.5463 H 0 0 0 0 0 0 5.5061 0.2234 -7.7623 H 0 0 0 0 0 0 4.9385 -0.8733 -5.5770 H 0 0 0 0 0 0 3.6326 -1.7419 -6.3203 H 0 0 0 0 0 0 4.7701 1.4263 -4.9295 H 0 0 0 0 0 0 3.3355 3.3875 -4.4535 H 0 0 0 0 0 0 1.0311 3.5037 -5.3795 H 0 0 0 0 0 0 0.1486 1.6428 -6.7544 H 0 0 0 0 0 0 2.0945 -1.1494 -7.9337 H 0 0 0 0 0 0 0.2886 -2.6430 -8.7735 H 0 0 0 0 0 0 -0.9533 -2.9795 -7.5847 H 0 0 0 0 0 0 0.2281 -1.2525 -1.1118 H 0 0 0 0 0 0 1.9623 -1.2691 -1.2237 H 0 0 0 0 0 0 3.2837 1.2336 -1.0868 H 0 0 0 0 0 0 -1.8281 0.3295 -0.8700 H 0 0 0 0 0 0 -3.3530 2.1907 -0.3102 H 0 0 0 0 0 0 -2.4574 4.4537 0.1679 H 0 0 0 0 0 0 -0.0057 4.8638 0.0872 H 0 0 0 0 0 0 -0.2168 -0.1484 -3.6286 N 0 3 0 0 0 0 -0.2432 -0.2557 -4.6447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 53 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02367730 > 19_S_53_17_21_20 > -51.9393 > 8.12562e-05 > 1 > 19_S_53_17_21_20 > 19_S_53_17_21_20 > ZINC02367730-709 $$$$ ZINC02369549 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9769 1.5780 -5.2824 C 0 0 0 0 0 0 3.5595 1.3894 -5.7985 C 0 0 0 0 0 0 2.6410 2.4498 -5.6547 C 0 0 0 0 0 0 1.3358 2.3348 -6.1615 C 0 0 0 0 0 0 0.9356 1.1493 -6.7998 C 0 0 0 0 0 0 1.8329 0.0633 -6.9192 C 0 0 0 0 0 0 3.1614 0.1853 -6.4343 C 0 0 0 0 0 0 4.1653 -0.9552 -6.5867 C 0 0 0 0 0 0 1.3995 -1.1540 -7.5032 N 0 0 0 0 0 0 0.3399 -1.8558 -7.0758 C 0 0 0 0 0 0 -0.4489 -1.4073 -6.2364 O 0 0 0 0 0 0 0.2463 -3.3217 -7.5108 C 0 0 0 0 0 0 1.4679 -4.3896 -6.6594 S 0 0 0 0 0 0 1.2262 -3.7810 -5.0299 C 0 0 0 0 0 0 0.2408 -4.0556 -4.1733 N 0 0 0 0 0 0 0.2482 -3.0337 -3.2485 N 0 0 0 0 0 0 1.2413 -2.2252 -3.6206 C 0 0 0 0 0 0 1.9340 -2.6735 -4.6924 O 0 0 0 0 0 0 1.3632 -0.7808 -3.2764 C 0 0 2 0 0 0 2.1847 -0.3433 -3.8444 H 0 0 0 0 0 0 1.5452 -0.4848 -1.7800 C 0 0 0 0 0 0 1.5302 0.9929 -1.5310 C 0 0 0 0 0 0 2.6074 1.8423 -1.5838 C 0 0 0 0 0 0 2.1650 3.1363 -1.3680 N 0 0 0 0 0 0 2.7760 3.9426 -1.3276 H 0 0 0 0 0 0 0.8045 3.1640 -1.1490 C 0 0 0 0 0 0 0.3815 1.8045 -1.2242 C 0 0 0 0 0 0 -0.9933 1.5386 -1.0175 C 0 0 0 0 0 0 -1.9051 2.5851 -0.7708 C 0 0 0 0 0 0 -1.4607 3.9202 -0.7178 C 0 0 0 0 0 0 -0.0971 4.2116 -0.9048 C 0 0 0 0 0 0 -0.6668 -0.7334 -3.3083 H 0 0 0 0 0 0 0.0250 0.7343 -3.6860 H 0 0 0 0 0 0 5.1704 0.9275 -4.4296 H 0 0 0 0 0 0 5.7045 1.3524 -6.0631 H 0 0 0 0 0 0 5.1528 2.6066 -4.9649 H 0 0 0 0 0 0 2.9439 3.3760 -5.1846 H 0 0 0 0 0 0 0.6510 3.1683 -6.0832 H 0 0 0 0 0 0 -0.0660 1.0811 -7.2036 H 0 0 0 0 0 0 4.8598 -0.7306 -7.3972 H 0 0 0 0 0 0 4.7463 -1.0921 -5.6750 H 0 0 0 0 0 0 3.7043 -1.9179 -6.8019 H 0 0 0 0 0 0 2.0573 -1.6342 -8.1028 H 0 0 0 0 0 0 0.3759 -3.4048 -8.5901 H 0 0 0 0 0 0 -0.7539 -3.6932 -7.2831 H 0 0 0 0 0 0 0.7641 -0.9736 -1.1947 H 0 0 0 0 0 0 2.4851 -0.9178 -1.4332 H 0 0 0 0 0 0 3.6579 1.6417 -1.7595 H 0 0 0 0 0 0 -1.3599 0.5238 -1.0091 H 0 0 0 0 0 0 -2.9516 2.3680 -0.5980 H 0 0 0 0 0 0 -2.1636 4.7184 -0.5165 H 0 0 0 0 0 0 0.2465 5.2346 -0.8490 H 0 0 0 0 0 0 0.0824 -0.2659 -3.7971 N 0 3 0 0 0 0 -0.0124 -0.5270 -4.7803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 53 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02369549 > 19_S_53_17_21_20 > -55.2404 > 6.7943e-05 > 1 > 19_S_53_17_21_20 > 19_S_53_17_21_20 > ZINC02369549-710 $$$$ ZINC02369783 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4018 5.5560 2.4904 C 0 0 0 0 0 0 4.3877 4.8802 2.5685 C 0 0 0 0 0 0 3.1645 4.0676 2.6421 C 0 0 0 0 0 0 2.5766 4.0012 1.3511 O 0 0 0 0 0 0 1.4237 3.2632 1.1981 C 0 0 0 0 0 0 0.8890 3.1769 -0.1014 C 0 0 0 0 0 0 -0.2878 2.4444 -0.3497 C 0 0 0 0 0 0 -0.9632 1.7857 0.6992 C 0 0 0 0 0 0 -0.4218 1.8647 2.0007 C 0 0 0 0 0 0 0.7560 2.5953 2.2536 C 0 0 0 0 0 0 -2.1996 1.0252 0.4357 C 0 0 0 0 0 0 -3.4660 1.3595 0.9813 C 0 0 0 0 0 0 -3.6717 2.4876 1.8141 C 0 0 0 0 0 0 -4.9547 2.7705 2.3220 C 0 0 0 0 0 0 -6.0414 1.9357 1.9998 C 0 0 0 0 0 0 -5.8509 0.8143 1.1679 C 0 0 0 0 0 0 -4.5611 0.5198 0.6546 C 0 0 0 0 0 0 -4.3033 -0.5889 -0.1925 C 0 0 0 0 0 0 -3.0682 -0.8360 -0.6853 N 0 0 0 0 0 0 -2.0373 -0.0431 -0.3801 N 0 0 0 0 0 0 -5.2915 -1.4470 -0.5205 N 0 0 0 0 0 0 -5.3765 -2.5682 -1.2610 C 0 0 0 0 0 0 -4.7464 -2.6736 -2.5186 C 0 0 0 0 0 0 -4.8684 -3.8494 -3.2833 C 0 0 0 0 0 0 -5.6322 -4.9410 -2.8023 C 0 0 0 0 0 0 -6.2657 -4.8246 -1.5495 C 0 0 0 0 0 0 -6.1437 -3.6492 -0.7843 C 0 0 0 0 0 0 -5.8046 -6.1270 -3.4809 O 0 0 0 0 0 0 -5.1751 -6.2687 -4.7552 C 0 0 0 0 0 0 -5.4928 -7.6531 -5.3246 C 0 0 0 0 0 0 -5.1047 -7.9877 -6.4371 O 0 0 0 0 0 0 -6.2049 -8.4784 -4.5663 N 0 0 0 0 0 0 6.2866 6.1462 2.4103 H 0 0 0 0 0 0 2.4895 4.5360 3.3596 H 0 0 0 0 0 0 3.4382 3.0751 3.0029 H 0 0 0 0 0 0 1.3920 3.6747 -0.9176 H 0 0 0 0 0 0 -0.6776 2.3814 -1.3556 H 0 0 0 0 0 0 -0.9159 1.3534 2.8141 H 0 0 0 0 0 0 1.1286 2.6243 3.2658 H 0 0 0 0 0 0 -2.8502 3.1460 2.0559 H 0 0 0 0 0 0 -5.1088 3.6342 2.9544 H 0 0 0 0 0 0 -7.0253 2.1643 2.3862 H 0 0 0 0 0 0 -6.7033 0.2048 0.9170 H 0 0 0 0 0 0 -6.0836 -1.3115 0.0806 H 0 0 0 0 0 0 -4.1597 -1.8525 -2.9049 H 0 0 0 0 0 0 -4.3615 -3.8828 -4.2351 H 0 0 0 0 0 0 -6.8509 -5.6482 -1.1693 H 0 0 0 0 0 0 -6.6375 -3.5946 0.1743 H 0 0 0 0 0 0 -5.5382 -5.5127 -5.4532 H 0 0 0 0 0 0 -4.0922 -6.1698 -4.6664 H 0 0 0 0 0 0 -6.4970 -8.1427 -3.6605 H 0 0 0 0 0 0 -6.4294 -9.3964 -4.9106 H 0 0 0 0 0 0 1 2 3 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02369783 > 15.2263 > 0.00011244 > 1 > ZINC02369783-711 $$$$ ZINC02371216 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.2900 -0.1193 -1.7571 C 0 0 0 0 0 0 1.6369 1.0425 -1.2672 O 0 0 0 0 0 0 1.2706 2.0141 -2.1722 C 0 0 0 0 0 0 1.5357 1.9501 -3.5627 C 0 0 0 0 0 0 1.1223 2.9927 -4.4140 C 0 0 0 0 0 0 0.4450 4.1090 -3.8885 C 0 0 0 0 0 0 0.1777 4.1900 -2.5049 C 0 0 0 0 0 0 0.5910 3.1372 -1.6605 C 0 0 0 0 0 0 -0.5194 5.3422 -1.9333 C 0 0 0 0 0 0 -1.4411 5.2369 -0.9648 N 0 0 0 0 0 0 -1.8713 6.5264 -0.6719 N 0 0 0 0 0 0 -1.1760 7.3335 -1.4738 C 0 0 0 0 0 0 -0.3412 6.6376 -2.2562 N 0 0 0 0 0 0 0.5726 7.1858 -3.1882 N 0 0 0 0 0 0 -1.2900 9.0926 -1.5337 S 0 0 0 0 0 0 -2.4401 9.3441 -0.1359 C 0 0 0 0 0 0 -2.7875 10.8049 0.1509 C 0 0 0 0 0 0 -3.2798 11.0967 1.2373 O 0 0 0 0 0 0 -2.5198 11.6877 -0.8276 N 0 0 0 0 0 0 -2.7258 13.0931 -0.8697 C 0 0 0 0 0 0 -2.0332 13.8166 -1.8641 C 0 0 0 0 0 0 -2.1968 15.2104 -1.9795 C 0 0 0 0 0 0 -3.0572 15.8989 -1.1042 C 0 0 0 0 0 0 -3.7674 15.1797 -0.1205 C 0 0 0 0 0 0 -3.6046 13.7860 -0.0022 C 0 0 0 0 0 0 -3.2058 17.2553 -1.2415 O 0 0 0 0 0 0 -2.9805 18.0389 -0.1386 C 0 0 0 0 0 0 -1.7453 18.0006 0.5443 C 0 0 0 0 0 0 -1.5338 18.8187 1.6715 C 0 0 0 0 0 0 -2.5539 19.6822 2.1166 C 0 0 0 0 0 0 -3.7844 19.7286 1.4324 C 0 0 0 0 0 0 -3.9952 18.9097 0.3056 C 0 0 0 0 0 0 3.2439 0.1273 -2.2253 H 0 0 0 0 0 0 2.4959 -0.7933 -0.9258 H 0 0 0 0 0 0 1.6644 -0.6576 -2.4704 H 0 0 0 0 0 0 2.0523 1.1103 -4.0015 H 0 0 0 0 0 0 1.3229 2.9338 -5.4740 H 0 0 0 0 0 0 0.1236 4.8985 -4.5524 H 0 0 0 0 0 0 0.3827 3.1897 -0.6011 H 0 0 0 0 0 0 0.4279 8.1866 -3.1790 H 0 0 0 0 0 0 1.5002 7.0134 -2.8267 H 0 0 0 0 0 0 -3.3694 8.8074 -0.3299 H 0 0 0 0 0 0 -2.0053 8.9111 0.7661 H 0 0 0 0 0 0 -2.0507 11.2795 -1.6225 H 0 0 0 0 0 0 -1.3654 13.3112 -2.5461 H 0 0 0 0 0 0 -1.6609 15.7575 -2.7409 H 0 0 0 0 0 0 -4.4398 15.6977 0.5475 H 0 0 0 0 0 0 -4.1722 13.2711 0.7581 H 0 0 0 0 0 0 -0.9614 17.3397 0.2044 H 0 0 0 0 0 0 -0.5890 18.7829 2.1940 H 0 0 0 0 0 0 -2.3920 20.3097 2.9813 H 0 0 0 0 0 0 -4.5668 20.3921 1.7708 H 0 0 0 0 0 0 -4.9378 18.9454 -0.2205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02371216 > 21.6501 > 0.000125811 > 1 > ZINC02371216-712 $$$$ ZINC02373299 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 16.1506 12.8509 2.1148 C 0 0 0 0 0 0 17.1067 13.0478 1.1029 C 0 0 0 0 0 0 16.8292 12.6318 -0.2117 C 0 0 0 0 0 0 15.6004 12.0187 -0.5255 C 0 0 0 0 0 0 14.6248 11.8144 0.4925 C 0 0 0 0 0 0 14.9200 12.2385 1.8087 C 0 0 0 0 0 0 13.3072 11.1815 0.2677 C 0 0 0 0 0 0 12.9188 10.7574 -0.8820 N 0 0 0 0 0 0 11.6898 10.1948 -0.9608 N 0 0 0 0 0 0 11.1508 9.7107 -2.0891 C 0 0 0 0 0 0 11.7269 9.7310 -3.1759 O 0 0 0 0 0 0 9.7460 9.1134 -1.9794 C 0 0 0 0 0 0 9.3227 9.1186 -0.6155 O 0 0 0 0 0 0 8.0803 8.6037 -0.3193 C 0 0 0 0 0 0 7.6967 8.6045 1.0360 C 0 0 0 0 0 0 6.4435 8.0984 1.4312 C 0 0 0 0 0 0 5.5513 7.5692 0.4754 C 0 0 0 0 0 0 5.9236 7.5818 -0.8886 C 0 0 0 0 0 0 7.1778 8.0894 -1.2832 C 0 0 0 0 0 0 4.2126 7.0475 0.9149 C 0 0 0 0 0 0 3.6277 7.5357 1.8807 O 0 0 0 0 0 0 3.7579 5.9870 0.2304 N 0 0 0 0 0 0 2.5762 5.3754 0.4833 N 0 0 0 0 0 0 2.2653 4.3538 -0.2325 C 0 0 0 0 0 0 1.0069 3.5965 -0.0576 C 0 0 0 0 0 0 0.7894 2.5000 -0.9236 C 0 0 0 0 0 0 -0.3808 1.7223 -0.8298 C 0 0 0 0 0 0 -1.3536 2.0329 0.1365 C 0 0 0 0 0 0 -1.1530 3.1199 1.0061 C 0 0 0 0 0 0 0.0151 3.9025 0.9185 C 0 0 0 0 0 0 0.1398 4.9411 1.7976 O 0 0 0 0 0 0 15.4019 11.6412 -1.8237 O 0 0 0 0 0 0 16.3613 13.1697 3.1257 H 0 0 0 0 0 0 18.0527 13.5171 1.3314 H 0 0 0 0 0 0 17.5639 12.7833 -0.9894 H 0 0 0 0 0 0 14.2000 12.0973 2.6018 H 0 0 0 0 0 0 12.6477 11.0789 1.1312 H 0 0 0 0 0 0 11.1450 10.1338 -0.1116 H 0 0 0 0 0 0 9.7713 8.0958 -2.3720 H 0 0 0 0 0 0 9.0703 9.7080 -2.5958 H 0 0 0 0 0 0 8.3681 9.0015 1.7830 H 0 0 0 0 0 0 6.1632 8.1159 2.4758 H 0 0 0 0 0 0 5.2464 7.2190 -1.6480 H 0 0 0 0 0 0 7.4187 8.0801 -2.3354 H 0 0 0 0 0 0 4.3225 5.6019 -0.5099 H 0 0 0 0 0 0 2.9490 4.0126 -1.0117 H 0 0 0 0 0 0 1.5230 2.2425 -1.6738 H 0 0 0 0 0 0 -0.5327 0.8872 -1.4990 H 0 0 0 0 0 0 -2.2536 1.4400 0.2136 H 0 0 0 0 0 0 -1.9006 3.3583 1.7490 H 0 0 0 0 0 0 0.9559 5.4164 1.6736 H 0 0 0 0 0 0 14.5468 11.2389 -1.9468 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02373299 > 40.8735 > 8.8694e-05 > 1 > ZINC02373299-713 $$$$ ZINC02374118 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2720 3.1881 0.0848 C 0 0 0 0 0 0 -2.5100 2.0394 0.7358 C 0 0 0 0 0 0 -3.0481 1.9504 2.1508 C 0 0 0 0 0 0 -2.1816 1.1825 3.0357 N 0 0 0 0 0 0 -1.2923 1.6161 3.9586 C 0 0 0 0 0 0 -0.7046 0.6152 4.6227 N 0 0 0 0 0 0 -1.2205 -0.5451 4.0971 N 0 0 0 0 0 0 -2.0893 -0.1559 3.1647 C 0 0 0 0 0 0 -3.0519 -1.2592 2.1782 S 0 0 0 0 0 0 -2.4339 -2.8523 2.8292 C 0 0 0 0 0 0 -3.0502 -4.0948 2.1848 C 0 0 0 0 0 0 -2.7405 -5.2023 2.6163 O 0 0 0 0 0 0 -3.9153 -3.8847 1.1770 N 0 0 0 0 0 0 -4.6426 -4.8177 0.3902 C 0 0 0 0 0 0 -4.2985 -6.1858 0.2759 C 0 0 0 0 0 0 -5.0601 -7.0463 -0.5391 C 0 0 0 0 0 0 -6.1789 -6.5566 -1.2504 C 0 0 0 0 0 0 -6.5030 -5.1872 -1.1573 C 0 0 0 0 0 0 -5.7425 -4.3254 -0.3433 C 0 0 0 0 0 0 -6.9940 -7.4571 -2.1313 C 0 0 0 0 0 0 -7.5580 -7.0480 -3.1389 O 0 0 0 0 0 0 -7.1336 -8.7095 -1.7170 N 0 0 0 0 0 0 -0.9900 3.0133 4.2491 C 0 0 0 0 0 0 -0.5887 3.8999 3.2325 C 0 0 0 0 0 0 -0.3156 5.2331 3.5751 C 0 0 0 0 0 0 -0.4256 5.7061 4.8301 N 0 0 0 0 0 0 -0.7979 4.8533 5.8033 C 0 0 0 0 0 0 -1.0933 3.5029 5.5637 C 0 0 0 0 0 0 -1.8904 3.1848 -0.9265 H 0 0 0 0 0 0 -2.4542 4.1483 0.5463 H 0 0 0 0 0 0 -2.3180 1.1011 0.2330 H 0 0 0 0 0 0 -3.2004 2.9470 2.5668 H 0 0 0 0 0 0 -4.0306 1.4777 2.1271 H 0 0 0 0 0 0 -1.3531 -2.9021 2.6925 H 0 0 0 0 0 0 -2.6217 -2.8986 3.9026 H 0 0 0 0 0 0 -4.0984 -2.9083 0.9977 H 0 0 0 0 0 0 -3.4447 -6.5965 0.7939 H 0 0 0 0 0 0 -4.7640 -8.0814 -0.6226 H 0 0 0 0 0 0 -7.3433 -4.7974 -1.7152 H 0 0 0 0 0 0 -6.0176 -3.2823 -0.2876 H 0 0 0 0 0 0 -6.7139 -8.9970 -0.8494 H 0 0 0 0 0 0 -7.7012 -9.3290 -2.2710 H 0 0 0 0 0 0 -0.4746 3.5626 2.2136 H 0 0 0 0 0 0 -0.0026 5.9397 2.8206 H 0 0 0 0 0 0 -0.8661 5.2613 6.8010 H 0 0 0 0 0 0 -1.3837 2.8493 6.3738 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02374118 > -68.2306 > 0.000146874 > 1 > ZINC02374118-714 $$$$ ZINC02374126 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.9867 2.4531 11.4432 C 0 0 0 0 0 0 -4.7713 1.1513 10.9511 C 0 0 0 0 0 0 -4.2683 0.9644 9.6484 C 0 0 0 0 0 0 -3.9727 2.0779 8.8335 C 0 0 0 0 0 0 -4.1982 3.3805 9.3286 C 0 0 0 0 0 0 -4.7011 3.5677 10.6312 C 0 0 0 0 0 0 -3.4502 1.8660 7.4235 C 0 0 0 0 0 0 -2.6948 2.9765 6.9552 O 0 0 0 0 0 0 -2.1649 2.9212 5.6850 C 0 0 0 0 0 0 -1.4104 4.0316 5.2613 C 0 0 0 0 0 0 -0.8295 4.0679 3.9795 C 0 0 0 0 0 0 -0.9914 2.9780 3.0924 C 0 0 0 0 0 0 -1.7544 1.8680 3.5101 C 0 0 0 0 0 0 -2.3341 1.8343 4.7932 C 0 0 0 0 0 0 -0.4537 2.9379 1.7772 N 0 0 0 0 0 0 0.4952 3.6995 1.2044 C 0 0 0 0 0 0 1.0933 4.6115 1.7687 O 0 0 0 0 0 0 0.8368 3.3829 -0.2519 C 0 0 0 0 0 0 0.1673 1.7987 -0.8705 S 0 0 0 0 0 0 0.7983 1.8643 -2.5163 C 0 0 0 0 0 0 1.4793 2.8749 -3.0594 N 0 0 0 0 0 0 1.7619 2.4869 -4.3646 N 0 0 0 0 0 0 1.2450 1.2595 -4.5267 C 0 0 0 0 0 0 0.6333 0.8665 -3.3938 N 0 0 0 0 0 0 -0.0631 -0.3424 -3.1605 N 0 0 0 0 0 0 1.3361 0.5153 -5.7818 C 0 0 0 0 0 0 1.0484 1.1774 -6.9962 C 0 0 0 0 0 0 1.1229 0.4875 -8.2222 C 0 0 0 0 0 0 1.4900 -0.8715 -8.2419 C 0 0 0 0 0 0 1.7859 -1.5361 -7.0360 C 0 0 0 0 0 0 1.7127 -0.8479 -5.8090 C 0 0 0 0 0 0 2.0191 -1.5082 -4.6654 F 0 0 0 0 0 0 -5.3719 2.5972 12.4424 H 0 0 0 0 0 0 -4.9925 0.2959 11.5730 H 0 0 0 0 0 0 -4.1079 -0.0371 9.2767 H 0 0 0 0 0 0 -3.9833 4.2398 8.7095 H 0 0 0 0 0 0 -4.8674 4.5672 11.0060 H 0 0 0 0 0 0 -4.3083 1.6941 6.7721 H 0 0 0 0 0 0 -2.8294 0.9685 7.4119 H 0 0 0 0 0 0 -1.2762 4.8696 5.9295 H 0 0 0 0 0 0 -0.2700 4.9481 3.7017 H 0 0 0 0 0 0 -1.8997 1.0253 2.8505 H 0 0 0 0 0 0 -2.9052 0.9614 5.0679 H 0 0 0 0 0 0 -0.7904 2.1985 1.1782 H 0 0 0 0 0 0 1.9227 3.3760 -0.3551 H 0 0 0 0 0 0 0.4639 4.1994 -0.8712 H 0 0 0 0 0 0 0.5710 -1.0936 -3.4031 H 0 0 0 0 0 0 -0.2267 -0.3955 -2.1644 H 0 0 0 0 0 0 0.7704 2.2221 -6.9832 H 0 0 0 0 0 0 0.9009 1.0025 -9.1465 H 0 0 0 0 0 0 1.5499 -1.4028 -9.1811 H 0 0 0 0 0 0 2.0755 -2.5765 -7.0480 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 M END > ZINC02374126 > 26.2658 > 9.54422e-05 > 1 > ZINC02374126-715 $$$$ ZINC02374376 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.8927 15.1647 2.6647 C 0 0 0 0 0 0 4.7376 13.8125 1.9999 C 0 0 0 0 0 0 4.9907 12.6321 2.7274 C 0 0 0 0 0 0 4.8516 11.3753 2.1065 C 0 0 0 0 0 0 4.4568 11.2851 0.7529 C 0 0 0 0 0 0 4.2129 12.4719 0.0278 C 0 0 0 0 0 0 4.3514 13.7295 0.6470 C 0 0 0 0 0 0 4.2992 9.9883 0.0916 C 0 0 0 0 0 0 4.6576 9.7658 -1.1819 N 0 0 0 0 0 0 4.3494 8.4398 -1.4650 N 0 0 0 0 0 0 3.8135 7.9442 -0.3492 C 0 0 0 0 0 0 3.7694 8.8678 0.6194 N 0 0 0 0 0 0 3.2168 8.6884 1.9105 N 0 0 0 0 0 0 3.2130 6.3011 -0.1239 S 0 0 0 0 0 0 3.3886 5.7035 -1.8417 C 0 0 0 0 0 0 2.9332 4.2614 -2.0645 C 0 0 0 0 0 0 2.6805 3.8878 -3.2065 O 0 0 0 0 0 0 2.8378 3.4885 -0.9681 N 0 0 0 0 0 0 2.4541 2.1260 -0.8396 C 0 0 0 0 0 0 2.4049 1.2142 -1.9200 C 0 0 0 0 0 0 2.0292 -0.1248 -1.7018 C 0 0 0 0 0 0 1.7020 -0.5858 -0.4125 C 0 0 0 0 0 0 1.7604 0.3252 0.6702 C 0 0 0 0 0 0 2.1362 1.6652 0.4549 C 0 0 0 0 0 0 1.3471 -1.9117 -0.2968 O 0 0 0 0 0 0 0.9965 -2.4100 0.9885 C 0 0 0 0 0 0 0.6382 -3.8854 0.9565 C 0 0 0 0 0 0 1.1692 -4.7328 -0.0398 C 0 0 0 0 0 0 0.8468 -6.1041 -0.0511 C 0 0 0 0 0 0 -0.0034 -6.6362 0.9374 C 0 0 0 0 0 0 -0.5292 -5.7968 1.9385 C 0 0 0 0 0 0 -0.2067 -4.4253 1.9494 C 0 0 0 0 0 0 5.9106 15.5329 2.5343 H 0 0 0 0 0 0 4.2060 15.8927 2.2317 H 0 0 0 0 0 0 4.6843 15.1009 3.7330 H 0 0 0 0 0 0 5.2972 12.6850 3.7623 H 0 0 0 0 0 0 5.0600 10.4795 2.6729 H 0 0 0 0 0 0 3.9200 12.4163 -1.0113 H 0 0 0 0 0 0 4.1632 14.6278 0.0764 H 0 0 0 0 0 0 2.4303 9.3183 1.9842 H 0 0 0 0 0 0 2.8525 7.7456 1.9401 H 0 0 0 0 0 0 4.4326 5.7796 -2.1476 H 0 0 0 0 0 0 2.8148 6.3519 -2.5052 H 0 0 0 0 0 0 3.0202 3.9848 -0.1086 H 0 0 0 0 0 0 2.6564 1.5125 -2.9264 H 0 0 0 0 0 0 1.9929 -0.8094 -2.5364 H 0 0 0 0 0 0 1.5223 0.0216 1.6776 H 0 0 0 0 0 0 2.1724 2.3382 1.2988 H 0 0 0 0 0 0 1.8307 -2.2843 1.6803 H 0 0 0 0 0 0 0.1440 -1.8516 1.3788 H 0 0 0 0 0 0 1.8242 -4.3310 -0.7997 H 0 0 0 0 0 0 1.2529 -6.7468 -0.8188 H 0 0 0 0 0 0 -0.2508 -7.6880 0.9281 H 0 0 0 0 0 0 -1.1797 -6.2051 2.6983 H 0 0 0 0 0 0 -0.6117 -3.7878 2.7218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02374376 > 25.6756 > 5.56215e-05 > 1 > ZINC02374376-716 $$$$ ZINC02375454 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.0019 1.8355 2.0857 C 0 0 0 0 0 0 -1.0952 0.7755 1.4760 C 0 0 0 0 0 0 -1.3587 0.3542 0.1541 C 0 0 0 0 0 0 -0.5578 -0.6244 -0.4612 C 0 0 0 0 0 0 0.5215 -1.1888 0.2395 C 0 0 0 0 0 0 0.7941 -0.7763 1.5570 C 0 0 0 0 0 0 -0.0094 0.1997 2.1948 C 0 0 0 0 0 0 0.3273 0.6118 3.6041 C 0 0 0 0 0 0 0.3485 1.7955 3.9339 O 0 0 0 0 0 0 0.5258 -0.4269 4.4288 N 0 0 0 0 0 0 0.8854 -0.4236 5.7959 C 0 0 0 0 0 0 1.3217 0.6586 6.4534 N 0 0 0 0 0 0 1.6214 0.3788 7.7767 N 0 0 0 0 0 0 1.3916 -0.9034 8.0896 C 0 0 0 0 0 0 0.8225 -1.8960 6.7513 S 0 0 0 0 0 0 1.5902 -1.4359 9.4724 C 0 0 0 0 0 0 0.3057 -1.2161 10.2760 C 0 0 0 0 0 0 -0.1926 -2.1615 10.8861 O 0 0 0 0 0 0 -0.2109 0.0248 10.2850 N 0 0 0 0 0 0 -1.3467 0.3727 10.9327 N 0 0 0 0 0 0 -1.7589 1.5807 10.7801 C 0 0 0 0 0 0 -2.9797 2.0801 11.4322 C 0 0 0 0 0 0 -3.7629 1.2552 12.2736 C 0 0 0 0 0 0 -4.9276 1.7585 12.8858 C 0 0 0 0 0 0 -5.3192 3.0924 12.6611 C 0 0 0 0 0 0 -4.5465 3.9195 11.8256 C 0 0 0 0 0 0 -3.3819 3.4159 11.2138 C 0 0 0 0 0 0 -6.4433 3.5924 13.2466 O 0 0 0 0 0 0 -1.4582 2.7730 2.2092 H 0 0 0 0 0 0 -2.8679 2.0344 1.4541 H 0 0 0 0 0 0 -2.3716 1.5211 3.0620 H 0 0 0 0 0 0 -2.1803 0.7845 -0.4007 H 0 0 0 0 0 0 -0.7676 -0.9349 -1.4747 H 0 0 0 0 0 0 1.1456 -1.9306 -0.2380 H 0 0 0 0 0 0 1.6438 -1.2048 2.0691 H 0 0 0 0 0 0 0.3693 -1.3292 4.0139 H 0 0 0 0 0 0 1.8284 -2.4986 9.4266 H 0 0 0 0 0 0 2.4240 -0.9255 9.9545 H 0 0 0 0 0 0 0.2334 0.7513 9.7369 H 0 0 0 0 0 0 -1.2012 2.2754 10.1490 H 0 0 0 0 0 0 -3.4739 0.2292 12.4547 H 0 0 0 0 0 0 -5.5094 1.1103 13.5242 H 0 0 0 0 0 0 -4.8483 4.9427 11.6538 H 0 0 0 0 0 0 -2.8013 4.0656 10.5750 H 0 0 0 0 0 0 -6.8994 2.9698 13.7912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02375454 > 1.32592 > 4.41634e-05 > 1 > ZINC02375454-717 $$$$ ZINC02375530 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.8546 0.9653 0.6012 C 0 0 0 0 0 0 0.9458 1.9357 -0.1249 C 0 0 0 0 0 0 0.2888 1.5412 -1.3079 C 0 0 0 0 0 0 -0.5637 2.4415 -1.9743 C 0 0 0 0 0 0 -0.7599 3.7388 -1.4619 C 0 0 0 0 0 0 -0.1031 4.1465 -0.2792 C 0 0 0 0 0 0 0.7455 3.2348 0.3865 C 0 0 0 0 0 0 -0.2877 5.4924 0.2670 C 0 0 0 0 0 0 -0.3753 5.7453 1.5816 N 0 0 0 0 0 0 -0.5302 7.1200 1.7215 N 0 0 0 0 0 0 -0.5161 7.6158 0.4838 C 0 0 0 0 0 0 -0.3689 6.6446 -0.4262 N 0 0 0 0 0 0 -0.2641 6.8297 -1.8259 N 0 0 0 0 0 0 -0.6560 9.3180 0.0432 S 0 0 0 0 0 0 -0.6072 10.0435 1.7194 C 0 0 0 0 0 0 -0.6868 11.5695 1.7555 C 0 0 0 0 0 0 -0.3089 12.1608 2.7632 O 0 0 0 0 0 0 -1.1739 12.1689 0.6547 N 0 0 0 0 0 0 -1.3769 13.5484 0.3792 C 0 0 0 0 0 0 -1.5859 13.9134 -0.9669 C 0 0 0 0 0 0 -1.8097 15.2578 -1.3218 C 0 0 0 0 0 0 -1.8357 16.2668 -0.3284 C 0 0 0 0 0 0 -1.6371 15.8972 1.0154 C 0 0 0 0 0 0 -1.4129 14.5542 1.3731 C 0 0 0 0 0 0 -2.0466 17.6042 -0.5816 O 0 0 0 0 0 0 -2.2514 18.0153 -1.9278 C 0 0 0 0 0 0 -2.4511 19.5159 -2.0472 C 0 0 0 0 0 0 -3.1723 20.0448 -3.1387 C 0 0 0 0 0 0 -3.3458 21.4371 -3.2674 C 0 0 0 0 0 0 -2.7937 22.3076 -2.3079 C 0 0 0 0 0 0 -2.0660 21.7855 -1.2212 C 0 0 0 0 0 0 -1.8925 20.3933 -1.0929 C 0 0 0 0 0 0 2.3156 0.2653 -0.0962 H 0 0 0 0 0 0 2.6527 1.4945 1.1228 H 0 0 0 0 0 0 1.2848 0.3947 1.3350 H 0 0 0 0 0 0 0.4309 0.5460 -1.7050 H 0 0 0 0 0 0 -1.0718 2.1349 -2.8773 H 0 0 0 0 0 0 -1.4258 4.4165 -1.9758 H 0 0 0 0 0 0 1.2417 3.5395 1.2976 H 0 0 0 0 0 0 -0.3018 7.8270 -1.9888 H 0 0 0 0 0 0 0.6569 6.5144 -2.0965 H 0 0 0 0 0 0 -1.4334 9.6474 2.3108 H 0 0 0 0 0 0 0.3147 9.7351 2.2146 H 0 0 0 0 0 0 -1.3684 11.5283 -0.1004 H 0 0 0 0 0 0 -1.5712 13.1646 -1.7449 H 0 0 0 0 0 0 -1.9590 15.4880 -2.3651 H 0 0 0 0 0 0 -1.6596 16.6553 1.7844 H 0 0 0 0 0 0 -1.2782 14.3234 2.4189 H 0 0 0 0 0 0 -1.3895 17.7434 -2.5388 H 0 0 0 0 0 0 -3.1296 17.5121 -2.3357 H 0 0 0 0 0 0 -3.5963 19.3833 -3.8800 H 0 0 0 0 0 0 -3.9021 21.8376 -4.1025 H 0 0 0 0 0 0 -2.9268 23.3755 -2.4058 H 0 0 0 0 0 0 -1.6396 22.4516 -0.4852 H 0 0 0 0 0 0 -1.3308 19.9987 -0.2582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02375530 > 26.506 > 5.80223e-05 > 1 > ZINC02375530-718 $$$$ ZINC02376542 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.0060 16.6176 -0.6916 C 0 0 0 0 0 0 -1.9599 15.4431 -0.9160 C 0 0 0 0 0 0 -1.7134 14.4698 0.0879 O 0 0 0 0 0 0 -2.4645 13.3147 0.0773 C 0 0 0 0 0 0 -2.1899 12.3665 1.0813 C 0 0 0 0 0 0 -2.9100 11.1589 1.1505 C 0 0 0 0 0 0 -3.9233 10.8749 0.2131 C 0 0 0 0 0 0 -4.1967 11.8185 -0.7997 C 0 0 0 0 0 0 -3.4787 13.0281 -0.8690 C 0 0 0 0 0 0 -4.6798 9.6285 0.2932 C 0 0 0 0 0 0 -4.3198 8.3052 0.2435 C 0 0 0 0 0 0 -5.4824 7.5321 0.3615 N 0 0 0 0 0 0 -6.5064 8.3129 0.4923 N 0 0 0 0 0 0 -6.0579 9.5911 0.4556 N 0 0 0 0 0 0 -6.9719 10.6613 0.6019 C 0 0 0 0 0 0 -8.2214 10.7325 -0.0865 C 0 0 0 0 0 0 -8.8584 11.8244 0.2406 N 0 0 0 0 0 0 -8.0089 12.4705 1.1534 O 0 0 0 0 0 0 -6.8380 11.7221 1.3605 N 0 0 0 0 0 0 -8.7627 9.8267 -1.0117 N 0 0 0 0 0 0 -2.9518 7.7224 0.0759 C 0 0 0 0 0 0 -1.9385 8.3968 -0.0971 O 0 0 0 0 0 0 -2.9514 6.3845 0.1432 N 0 0 0 0 0 0 -1.8512 5.6005 0.0285 N 0 0 0 0 0 0 -2.0283 4.3336 0.1184 C 0 0 0 0 0 0 -0.9525 3.3812 0.0148 C 0 0 0 0 0 0 -1.2100 2.0621 0.1191 C 0 0 0 0 0 0 -0.2167 0.9767 0.0339 C 0 0 0 0 0 0 1.1607 1.2220 -0.1747 C 0 0 0 0 0 0 2.0756 0.1534 -0.2495 C 0 0 0 0 0 0 1.6249 -1.1730 -0.1168 C 0 0 0 0 0 0 0.2569 -1.4284 0.0910 C 0 0 0 0 0 0 -0.6564 -0.3586 0.1656 C 0 0 0 0 0 0 -1.1580 17.3939 -1.4413 H 0 0 0 0 0 0 -1.1620 17.0634 0.2910 H 0 0 0 0 0 0 0.0326 16.2917 -0.7503 H 0 0 0 0 0 0 -1.7925 15.0188 -1.9072 H 0 0 0 0 0 0 -2.9920 15.7932 -0.8618 H 0 0 0 0 0 0 -1.4145 12.5684 1.8053 H 0 0 0 0 0 0 -2.6745 10.4468 1.9277 H 0 0 0 0 0 0 -4.9620 11.6188 -1.5348 H 0 0 0 0 0 0 -3.7249 13.7194 -1.6596 H 0 0 0 0 0 0 -8.2961 8.9662 -1.2583 H 0 0 0 0 0 0 -9.6720 9.9972 -1.4146 H 0 0 0 0 0 0 -3.8431 5.9317 0.2883 H 0 0 0 0 0 0 -3.0157 3.8969 0.2806 H 0 0 0 0 0 0 0.0443 3.7619 -0.1461 H 0 0 0 0 0 0 -2.2285 1.7358 0.2805 H 0 0 0 0 0 0 1.5369 2.2277 -0.2801 H 0 0 0 0 0 0 3.1252 0.3536 -0.4090 H 0 0 0 0 0 0 2.3271 -1.9922 -0.1742 H 0 0 0 0 0 0 -0.0929 -2.4454 0.1935 H 0 0 0 0 0 0 -1.7029 -0.5727 0.3256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02376542 > 31.6148 > 6.4923e-05 > 1 > ZINC02376542-719 $$$$ ZINC02376733 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.1756 1.4565 2.3917 C 0 0 0 0 0 0 -0.0440 0.1293 2.4452 C 0 0 0 0 0 0 0.0608 -0.7127 1.2371 C 0 0 0 0 0 0 1.2197 -0.6310 0.4337 C 0 0 0 0 0 0 1.3512 -1.4227 -0.7239 C 0 0 0 0 0 0 0.3183 -2.3042 -1.0934 C 0 0 0 0 0 0 -0.8456 -2.3887 -0.3068 C 0 0 0 0 0 0 -0.9781 -1.5964 0.8493 C 0 0 0 0 0 0 -2.1273 -1.6832 1.5792 O 0 0 0 0 0 0 -0.3231 -0.5637 3.6138 N 0 0 0 0 0 0 -0.3734 0.0435 4.8630 N 0 0 0 0 0 0 -0.3659 -0.7023 5.9730 C 0 0 0 0 0 0 -0.3270 -1.9318 5.9273 O 0 0 0 0 0 0 -0.4086 0.0450 7.3087 C 0 0 0 0 0 0 -0.4403 -0.8899 8.5329 C 0 0 0 0 0 0 -0.4883 -0.1235 9.8640 C 0 0 0 0 0 0 -0.5193 -1.0610 11.0792 C 0 0 0 0 0 0 -0.5681 -0.2940 12.4083 C 0 0 0 0 0 0 -0.5972 -1.2129 13.5360 N 0 0 0 0 0 0 -0.6738 -0.8235 14.8135 C 0 0 0 0 0 0 -0.6960 0.3575 15.1536 O 0 0 0 0 0 0 -0.6506 -1.9302 15.8282 C 0 0 0 0 0 0 -1.2685 -3.1764 15.5666 C 0 0 0 0 0 0 -1.2477 -4.1988 16.5362 C 0 0 0 0 0 0 -0.6186 -3.9817 17.7768 C 0 0 0 0 0 0 -0.0165 -2.7392 18.0515 C 0 0 0 0 0 0 -0.0377 -1.7167 17.0825 C 0 0 0 0 0 0 0.1318 2.0926 3.2617 H 0 0 0 0 0 0 0.4069 1.9370 1.4512 H 0 0 0 0 0 0 2.0214 0.0369 0.7128 H 0 0 0 0 0 0 2.2454 -1.3551 -1.3267 H 0 0 0 0 0 0 0.4151 -2.9135 -1.9802 H 0 0 0 0 0 0 -1.6429 -3.0593 -0.5925 H 0 0 0 0 0 0 -2.1129 -1.0675 2.2996 H 0 0 0 0 0 0 -0.2542 -1.5805 3.6394 H 0 0 0 0 0 0 -0.3992 1.0516 4.8689 H 0 0 0 0 0 0 0.4642 0.6961 7.3651 H 0 0 0 0 0 0 -1.2890 0.6882 7.3147 H 0 0 0 0 0 0 -1.3057 -1.5512 8.4614 H 0 0 0 0 0 0 0.4382 -1.5375 8.5168 H 0 0 0 0 0 0 0.3786 0.5350 9.9366 H 0 0 0 0 0 0 -1.3683 0.5213 9.8815 H 0 0 0 0 0 0 -1.3868 -1.7186 11.0044 H 0 0 0 0 0 0 0.3620 -1.7042 11.0600 H 0 0 0 0 0 0 0.3012 0.3597 12.5022 H 0 0 0 0 0 0 -1.4516 0.3466 12.4443 H 0 0 0 0 0 0 -0.5226 -2.2014 13.3589 H 0 0 0 0 0 0 -1.7741 -3.3546 14.6288 H 0 0 0 0 0 0 -1.7210 -5.1485 16.3316 H 0 0 0 0 0 0 -0.6051 -4.7646 18.5214 H 0 0 0 0 0 0 0.4582 -2.5669 19.0067 H 0 0 0 0 0 0 0.4193 -0.7611 17.3004 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02376733 > -4.46242 > 7.36217e-05 > 1 > ZINC02376733-720 $$$$ ZINC02377006 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9689 -1.5055 11.3154 C 0 0 0 0 0 0 -0.8848 -0.5659 11.7571 C 0 0 0 0 0 0 0.0713 0.1553 10.9866 C 0 0 0 0 0 0 0.8184 0.8579 11.8957 C 0 0 0 0 0 0 0.2736 0.5703 13.1413 N 0 0 0 0 0 0 -0.7448 -0.3172 13.0476 N 0 0 0 0 0 0 0.6531 1.0492 14.4184 C 0 0 0 0 0 0 0.8109 0.1447 15.4906 C 0 0 0 0 0 0 1.1873 0.6123 16.7652 C 0 0 0 0 0 0 1.4007 1.9886 16.9755 C 0 0 0 0 0 0 1.2318 2.8974 15.9126 C 0 0 0 0 0 0 0.8555 2.4293 14.6379 C 0 0 0 0 0 0 2.0035 1.7547 11.7065 C 0 0 0 0 0 0 0.2237 0.1197 9.5294 C 0 0 0 0 0 0 -0.1507 -0.9186 8.6238 C 0 0 0 0 0 0 0.1993 -0.4204 7.4038 C 0 0 0 0 0 0 0.7542 0.8225 7.5887 N 0 0 0 0 0 0 0.7678 1.1589 8.8933 N 0 0 0 0 0 0 1.1469 1.4234 6.8792 H 0 0 0 0 0 0 0.0099 -1.1241 6.1163 C 0 0 0 0 0 0 -0.2544 -2.3257 6.0777 O 0 0 0 0 0 0 0.0946 -0.3868 5.0012 N 0 0 0 0 0 0 -0.0743 -0.9766 3.7511 N 0 0 0 0 0 0 0.2953 -0.3580 2.5662 C 0 0 0 0 0 0 0.8031 0.8867 2.4919 C 0 0 0 0 0 0 0.1549 -1.1991 1.3613 C 0 0 0 0 0 0 1.2682 -1.3816 0.5112 C 0 0 0 0 0 0 1.1700 -2.1839 -0.6424 C 0 0 0 0 0 0 -0.0489 -2.8110 -0.9605 C 0 0 0 0 0 0 -1.1684 -2.6301 -0.1272 C 0 0 0 0 0 0 -1.0716 -1.8261 1.0244 C 0 0 0 0 0 0 -2.1809 -1.6501 1.7987 O 0 0 0 0 0 0 -1.5565 -2.4792 11.0525 H 0 0 0 0 0 0 -2.7062 -1.6612 12.1035 H 0 0 0 0 0 0 -2.4974 -1.1143 10.4465 H 0 0 0 0 0 0 0.6398 -0.9099 15.3281 H 0 0 0 0 0 0 1.3072 -0.0861 17.5806 H 0 0 0 0 0 0 1.6860 2.3474 17.9540 H 0 0 0 0 0 0 1.3841 3.9543 16.0761 H 0 0 0 0 0 0 0.7107 3.1315 13.8306 H 0 0 0 0 0 0 1.6839 2.7778 11.5111 H 0 0 0 0 0 0 2.6522 1.7546 12.5819 H 0 0 0 0 0 0 2.6079 1.4255 10.8620 H 0 0 0 0 0 0 -0.6009 -1.8785 8.8271 H 0 0 0 0 0 0 0.2385 0.6089 5.0036 H 0 0 0 0 0 0 -0.2561 -1.9802 3.7697 H 0 0 0 0 0 0 0.9439 1.5164 3.3558 H 0 0 0 0 0 0 1.0912 1.3042 1.5369 H 0 0 0 0 0 0 2.2110 -0.9120 0.7504 H 0 0 0 0 0 0 2.0307 -2.3204 -1.2814 H 0 0 0 0 0 0 -0.1284 -3.4278 -1.8439 H 0 0 0 0 0 0 -2.1071 -3.1044 -0.3741 H 0 0 0 0 0 0 -2.0168 -1.0230 2.4890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 44 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 M END > ZINC02377006 > 13.59 > 7.29924e-05 > 1 > ZINC02377006-721 $$$$ ZINC02377770 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.5514 5.0186 2.5955 C 0 0 0 0 0 0 4.4749 4.4455 2.6562 C 0 0 0 0 0 0 3.1781 3.7544 2.7089 C 0 0 0 0 0 0 2.6784 3.6102 1.3875 O 0 0 0 0 0 0 1.4752 2.9627 1.2137 C 0 0 0 0 0 0 1.0285 2.7908 -0.1103 C 0 0 0 0 0 0 -0.1912 2.1410 -0.3811 C 0 0 0 0 0 0 -0.9981 1.6535 0.6684 C 0 0 0 0 0 0 -0.5457 1.8179 1.9956 C 0 0 0 0 0 0 0.6746 2.4660 2.2711 C 0 0 0 0 0 0 -2.2786 0.9795 0.3805 C 0 0 0 0 0 0 -3.5437 1.4766 0.7873 C 0 0 0 0 0 0 -3.7014 2.6980 1.4885 C 0 0 0 0 0 0 -4.9849 3.1414 1.8622 C 0 0 0 0 0 0 -6.1196 2.3749 1.5355 C 0 0 0 0 0 0 -5.9766 1.1616 0.8330 C 0 0 0 0 0 0 -4.6868 0.7055 0.4557 C 0 0 0 0 0 0 -4.4743 -0.5027 -0.2572 C 0 0 0 0 0 0 -3.2361 -0.9054 -0.6222 N 0 0 0 0 0 0 -2.1597 -0.1772 -0.3130 N 0 0 0 0 0 0 -5.5128 -1.3018 -0.5802 N 0 0 0 0 0 0 -5.6468 -2.4939 -1.1905 C 0 0 0 0 0 0 -4.9205 -2.8107 -2.3615 C 0 0 0 0 0 0 -5.0941 -4.0590 -2.9916 C 0 0 0 0 0 0 -6.0029 -4.9884 -2.4521 C 0 0 0 0 0 0 -6.7394 -4.6797 -1.2937 C 0 0 0 0 0 0 -6.5617 -3.4315 -0.6641 C 0 0 0 0 0 0 -6.2562 -6.5732 -3.2466 S 0 0 0 0 0 0 -5.3732 -6.6675 -4.4161 O 0 0 0 0 0 0 -6.3009 -7.6324 -2.2308 O 0 0 0 0 0 0 -7.8320 -6.4270 -3.8633 N 0 0 0 0 0 0 6.4919 5.5178 2.5307 H 0 0 0 0 0 0 2.5019 4.3498 3.3238 H 0 0 0 0 0 0 3.3308 2.7831 3.1816 H 0 0 0 0 0 0 1.6327 3.1575 -0.9273 H 0 0 0 0 0 0 -0.5125 2.0095 -1.4044 H 0 0 0 0 0 0 -1.1419 1.4366 2.8118 H 0 0 0 0 0 0 0.9754 2.5658 3.3025 H 0 0 0 0 0 0 -2.8409 3.3042 1.7317 H 0 0 0 0 0 0 -5.1019 4.0756 2.3946 H 0 0 0 0 0 0 -7.1025 2.7261 1.8186 H 0 0 0 0 0 0 -6.8630 0.6057 0.5758 H 0 0 0 0 0 0 -6.3293 -1.0274 -0.0647 H 0 0 0 0 0 0 -4.2214 -2.1011 -2.7810 H 0 0 0 0 0 0 -4.5326 -4.3047 -3.8810 H 0 0 0 0 0 0 -7.4318 -5.4081 -0.8975 H 0 0 0 0 0 0 -7.1273 -3.2103 0.2290 H 0 0 0 0 0 0 -7.8017 -5.8257 -4.6832 H 0 0 0 0 0 0 -8.1558 -7.3580 -4.1158 H 0 0 0 0 0 0 1 2 3 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02377770 > 15.7638 > 9.1433e-05 > 1 > ZINC02377770-722 $$$$ ZINC02379693 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2401 -3.7692 -5.3469 C 0 0 0 0 0 0 0.5006 -2.5618 -5.2421 O 0 0 0 0 0 0 -0.1833 -2.1065 -6.3512 C 0 0 0 0 0 0 -0.1753 -2.7783 -7.6010 C 0 0 0 0 0 0 -0.8729 -2.2521 -8.7052 C 0 0 0 0 0 0 -1.5845 -1.0460 -8.5811 C 0 0 0 0 0 0 -1.6026 -0.3716 -7.3470 C 0 0 0 0 0 0 -0.9156 -0.8984 -6.2324 C 0 0 0 0 0 0 -0.9755 -0.1660 -4.9696 C 0 0 0 0 0 0 -0.6086 1.1181 -4.8425 N 0 0 0 0 0 0 -0.8285 1.4689 -3.5142 N 0 0 0 0 0 0 -1.3296 0.3803 -2.9271 C 0 0 0 0 0 0 -1.4398 -0.6315 -3.7961 N 0 0 0 0 0 0 -1.9872 -1.9089 -3.5265 N 0 0 0 0 0 0 -1.8227 0.2413 -1.2392 S 0 0 0 0 0 0 -1.5132 1.9643 -0.7161 C 0 0 0 0 0 0 -1.8281 2.2503 0.7521 C 0 0 0 0 0 0 -1.9860 3.4139 1.1113 O 0 0 0 0 0 0 -1.9148 1.1819 1.5642 N 0 0 0 0 0 0 -2.1861 1.1144 2.9574 C 0 0 0 0 0 0 -2.5681 -0.1399 3.4796 C 0 0 0 0 0 0 -2.8391 -0.2905 4.8532 C 0 0 0 0 0 0 -2.7288 0.8100 5.7232 C 0 0 0 0 0 0 -2.3287 2.0620 5.2117 C 0 0 0 0 0 0 -2.0583 2.2157 3.8382 C 0 0 0 0 0 0 -2.9905 0.6365 7.0582 O 0 0 0 0 0 0 -3.9208 1.4592 7.6404 C 0 0 0 0 0 0 -5.2405 1.5353 7.1443 C 0 0 0 0 0 0 -6.1812 2.3829 7.7618 C 0 0 0 0 0 0 -5.8079 3.1527 8.8809 C 0 0 0 0 0 0 -4.4943 3.0727 9.3831 C 0 0 0 0 0 0 -3.5541 2.2253 8.7645 C 0 0 0 0 0 0 0.5938 -4.6128 -5.5927 H 0 0 0 0 0 0 2.0324 -3.6885 -6.0922 H 0 0 0 0 0 0 1.7115 -3.9848 -4.3882 H 0 0 0 0 0 0 0.3662 -3.7006 -7.7438 H 0 0 0 0 0 0 -0.8546 -2.7720 -9.6522 H 0 0 0 0 0 0 -2.1127 -0.6365 -9.4305 H 0 0 0 0 0 0 -2.1442 0.5588 -7.2500 H 0 0 0 0 0 0 -2.2848 -1.8991 -2.5607 H 0 0 0 0 0 0 -2.8121 -2.0055 -4.1005 H 0 0 0 0 0 0 -0.4664 2.2142 -0.8921 H 0 0 0 0 0 0 -2.1092 2.6374 -1.3340 H 0 0 0 0 0 0 -1.8274 0.3000 1.0811 H 0 0 0 0 0 0 -2.6620 -0.9988 2.8316 H 0 0 0 0 0 0 -3.1340 -1.2529 5.2445 H 0 0 0 0 0 0 -2.2289 2.9095 5.8739 H 0 0 0 0 0 0 -1.7470 3.1880 3.4874 H 0 0 0 0 0 0 -5.5291 0.9455 6.2867 H 0 0 0 0 0 0 -7.1886 2.4418 7.3762 H 0 0 0 0 0 0 -6.5293 3.8031 9.3546 H 0 0 0 0 0 0 -4.2071 3.6604 10.2428 H 0 0 0 0 0 0 -2.5469 2.1622 9.1496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02379693 > 30.8621 > 0.000131487 > 1 > ZINC02379693-723 $$$$ ZINC02381696 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 11.9843 -3.5093 -0.0990 C 0 0 0 0 0 0 10.5553 -3.0091 -0.1461 C 0 0 0 0 0 0 9.4871 -3.9229 -0.2476 C 0 0 0 0 0 0 8.1587 -3.4560 -0.2942 C 0 0 0 0 0 0 7.8827 -2.0723 -0.2415 C 0 0 0 0 0 0 8.9592 -1.1606 -0.1420 C 0 0 0 0 0 0 10.2877 -1.6265 -0.0952 C 0 0 0 0 0 0 6.4848 -1.6155 -0.2922 C 0 0 0 0 0 0 6.1676 -0.3706 -0.2505 N 0 0 0 0 0 0 4.8473 -0.0675 -0.3039 N 0 0 0 0 0 0 4.3398 1.1722 -0.2790 C 0 0 0 0 0 0 5.0237 2.1930 -0.2051 O 0 0 0 0 0 0 2.8453 1.1852 -0.3504 C 0 0 0 0 0 0 2.0051 2.2664 -0.2616 C 0 0 0 0 0 0 0.7412 1.7062 -0.3874 N 0 0 0 0 0 0 0.8136 0.3629 -0.5437 N 0 0 0 0 0 0 2.0649 0.0345 -0.5198 N 0 0 0 0 0 0 -0.5182 2.3514 -0.3732 C 0 0 0 0 0 0 -1.6467 1.8770 0.3633 C 0 0 0 0 0 0 -2.6689 2.6710 0.1870 N 0 0 0 0 0 0 -2.1938 3.6770 -0.6701 O 0 0 0 0 0 0 -0.8477 3.4531 -1.0041 N 0 0 0 0 0 0 -1.7370 0.7505 1.1947 N 0 0 0 0 0 0 2.2531 3.7291 -0.0465 C 0 0 0 0 0 0 1.6689 4.1843 1.6100 S 0 0 0 0 0 0 1.5446 5.9407 1.5881 C 0 0 0 0 0 0 0.6918 6.5791 0.6655 C 0 0 0 0 0 0 0.5961 7.9846 0.6548 C 0 0 0 0 0 0 1.3501 8.7496 1.5669 C 0 0 0 0 0 0 2.1978 8.1089 2.4925 C 0 0 0 0 0 0 2.2934 6.7032 2.5047 C 0 0 0 0 0 0 12.3944 -3.5714 -1.1072 H 0 0 0 0 0 0 12.6125 -2.8374 0.4867 H 0 0 0 0 0 0 12.0370 -4.4989 0.3556 H 0 0 0 0 0 0 9.6815 -4.9850 -0.2906 H 0 0 0 0 0 0 7.3526 -4.1712 -0.3715 H 0 0 0 0 0 0 8.7726 -0.0964 -0.1012 H 0 0 0 0 0 0 11.0978 -0.9152 -0.0207 H 0 0 0 0 0 0 5.7065 -2.3769 -0.3679 H 0 0 0 0 0 0 4.1892 -0.8311 -0.3735 H 0 0 0 0 0 0 -0.9010 0.2611 1.4796 H 0 0 0 0 0 0 -2.5499 0.6441 1.7822 H 0 0 0 0 0 0 3.3075 3.9871 -0.1322 H 0 0 0 0 0 0 1.7339 4.3167 -0.8029 H 0 0 0 0 0 0 0.1044 5.9959 -0.0285 H 0 0 0 0 0 0 -0.0585 8.4747 -0.0513 H 0 0 0 0 0 0 1.2760 9.8278 1.5587 H 0 0 0 0 0 0 2.7744 8.6942 3.1939 H 0 0 0 0 0 0 2.9426 6.2103 3.2136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02381696 > 32.6301 > 7.71961e-05 > 1 > ZINC02381696-724 $$$$ ZINC02381793 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.6194 -0.4594 -9.9267 C 0 0 0 0 0 0 2.7630 -0.5906 -8.6843 C 0 0 0 0 0 0 3.1584 0.0303 -7.4823 C 0 0 0 0 0 0 2.3641 -0.0971 -6.3260 C 0 0 0 0 0 0 1.1658 -0.8450 -6.3592 C 0 0 0 0 0 0 0.7800 -1.4711 -7.5645 C 0 0 0 0 0 0 1.5729 -1.3448 -8.7218 C 0 0 0 0 0 0 0.3224 -0.9831 -5.1702 C 0 0 0 0 0 0 -0.3152 -2.1194 -4.8511 N 0 0 0 0 0 0 -1.0221 -1.8735 -3.6794 N 0 0 0 0 0 0 -0.7774 -0.6007 -3.3665 C 0 0 0 0 0 0 0.0402 -0.0302 -4.2606 N 0 0 0 0 0 0 0.4601 1.3218 -4.2549 N 0 0 0 0 0 0 -1.4306 0.2753 -1.9816 S 0 0 0 0 0 0 -2.4394 -1.0650 -1.2544 C 0 0 0 0 0 0 -3.1930 -0.6881 0.0220 C 0 0 0 0 0 0 -3.9170 -1.5268 0.5511 O 0 0 0 0 0 0 -2.9957 0.5560 0.4931 N 0 0 0 0 0 0 -3.5366 1.1980 1.6399 C 0 0 0 0 0 0 -2.9139 2.3924 2.0617 C 0 0 0 0 0 0 -3.3983 3.0956 3.1813 C 0 0 0 0 0 0 -4.5134 2.6156 3.8929 C 0 0 0 0 0 0 -5.1522 1.4327 3.4664 C 0 0 0 0 0 0 -4.6690 0.7268 2.3478 C 0 0 0 0 0 0 -4.9714 3.3221 4.9754 O 0 0 0 0 0 0 -5.0957 2.6565 6.1681 C 0 0 0 0 0 0 -3.9920 2.0026 6.7578 C 0 0 0 0 0 0 -4.1414 1.3299 7.9865 C 0 0 0 0 0 0 -5.3928 1.3133 8.6330 C 0 0 0 0 0 0 -6.4938 1.9717 8.0511 C 0 0 0 0 0 0 -6.3437 2.6437 6.8220 C 0 0 0 0 0 0 4.3446 -1.2723 -9.9708 H 0 0 0 0 0 0 3.0067 -0.4964 -10.8280 H 0 0 0 0 0 0 4.1624 0.4862 -9.9288 H 0 0 0 0 0 0 4.0743 0.6024 -7.4401 H 0 0 0 0 0 0 2.6854 0.3745 -5.4089 H 0 0 0 0 0 0 -0.1295 -2.0544 -7.5999 H 0 0 0 0 0 0 1.2640 -1.8328 -9.6352 H 0 0 0 0 0 0 0.0749 1.7535 -5.0832 H 0 0 0 0 0 0 0.0209 1.7573 -3.4549 H 0 0 0 0 0 0 -3.1685 -1.4050 -1.9909 H 0 0 0 0 0 0 -1.7962 -1.9163 -1.0282 H 0 0 0 0 0 0 -2.3291 1.0889 -0.0459 H 0 0 0 0 0 0 -2.0549 2.7797 1.5340 H 0 0 0 0 0 0 -2.9142 4.0071 3.4994 H 0 0 0 0 0 0 -6.0162 1.0632 3.9990 H 0 0 0 0 0 0 -5.1913 -0.1697 2.0504 H 0 0 0 0 0 0 -3.0313 2.0146 6.2642 H 0 0 0 0 0 0 -3.2955 0.8269 8.4320 H 0 0 0 0 0 0 -5.5076 0.7972 9.5754 H 0 0 0 0 0 0 -7.4535 1.9622 8.5469 H 0 0 0 0 0 0 -7.1869 3.1499 6.3757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02381793 > 22.0757 > 9.5946e-05 > 1 > ZINC02381793-725 $$$$ ZINC02385251 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.5539 1.6296 4.0251 C 0 0 0 0 0 0 1.3772 0.5136 3.1608 C 0 0 0 0 0 0 0.6870 0.9716 2.0732 C 0 0 0 0 0 0 0.4232 2.3032 2.2121 O 0 0 0 0 0 0 0.9577 2.6884 3.4019 C 0 0 0 0 0 0 0.1965 0.3139 0.8215 C 0 0 0 0 0 0 -0.0913 1.2606 -0.2455 N 0 0 0 0 0 0 -1.2796 1.7349 -0.6808 C 0 0 0 0 0 0 -1.1523 2.5717 -1.7169 N 0 0 0 0 0 0 0.1974 2.6806 -1.9555 N 0 0 0 0 0 0 0.7803 1.8935 -1.0517 C 0 0 0 0 0 0 2.5236 1.6605 -0.9122 S 0 0 0 0 0 0 3.0851 3.0568 -1.9493 C 0 0 0 0 0 0 4.5956 3.2955 -1.9417 C 0 0 0 0 0 0 5.0644 4.1568 -2.6816 O 0 0 0 0 0 0 5.3189 2.5440 -1.0931 N 0 0 0 0 0 0 6.7177 2.5364 -0.8453 C 0 0 0 0 0 0 7.6761 3.0815 -1.7327 C 0 0 0 0 0 0 9.0492 3.0209 -1.4231 C 0 0 0 0 0 0 9.4877 2.4189 -0.2219 C 0 0 0 0 0 0 8.5330 1.8515 0.6474 C 0 0 0 0 0 0 7.1600 1.9107 0.3391 C 0 0 0 0 0 0 10.9469 2.3366 0.1180 C 0 0 0 0 0 0 11.4125 1.4143 0.7762 O 0 0 0 0 0 0 11.6958 3.3603 -0.2701 N 0 0 0 0 0 0 -2.5854 1.3823 -0.1310 C 0 0 0 0 0 0 -2.8420 1.4418 1.2523 C 0 0 0 0 0 0 -4.1178 1.0838 1.7146 C 0 0 0 0 0 0 -5.1072 0.6772 0.8982 N 0 0 0 0 0 0 -4.8642 0.6307 -0.4251 C 0 0 0 0 0 0 -3.6231 0.9678 -0.9858 C 0 0 0 0 0 0 2.0550 1.6561 4.9823 H 0 0 0 0 0 0 1.7166 -0.5006 3.3164 H 0 0 0 0 0 0 0.8286 3.7324 3.6514 H 0 0 0 0 0 0 -0.6932 -0.2780 1.0338 H 0 0 0 0 0 0 0.9441 -0.3925 0.4599 H 0 0 0 0 0 0 2.7656 2.8916 -2.9789 H 0 0 0 0 0 0 2.6018 3.9734 -1.6090 H 0 0 0 0 0 0 4.7599 1.9229 -0.5262 H 0 0 0 0 0 0 7.3829 3.5397 -2.6654 H 0 0 0 0 0 0 9.7597 3.4277 -2.1271 H 0 0 0 0 0 0 8.8592 1.3684 1.5580 H 0 0 0 0 0 0 6.4511 1.4721 1.0263 H 0 0 0 0 0 0 11.2705 4.1350 -0.7503 H 0 0 0 0 0 0 12.6729 3.3480 -0.0291 H 0 0 0 0 0 0 -2.0869 1.7735 1.9492 H 0 0 0 0 0 0 -4.3494 1.1222 2.7689 H 0 0 0 0 0 0 -5.6819 0.3108 -1.0540 H 0 0 0 0 0 0 -3.4711 0.9217 -2.0549 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02385251 > -81.9021 > 0.000110231 > 1 > ZINC02385251-726 $$$$ ZINC02385457 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3747 -0.9531 -1.8083 C 0 0 0 0 0 0 -0.6017 0.0236 -2.0549 C 0 0 0 0 0 0 -0.3331 1.3465 -1.6737 C 0 0 0 0 0 0 0.8175 1.7236 -1.0876 N 0 0 0 0 0 0 1.7666 0.7921 -0.8387 C 0 0 0 0 0 0 1.5729 -0.5626 -1.1914 C 0 0 0 0 0 0 3.0184 1.2088 -0.1699 C 0 0 0 0 0 0 4.0621 0.3694 -0.0765 N 0 0 0 0 0 0 5.0532 1.0406 0.5901 N 0 0 0 0 0 0 4.5380 2.2336 0.8720 C 0 0 0 0 0 0 3.2821 2.4072 0.4177 N 0 0 0 0 0 0 2.4348 3.5828 0.5812 C 0 0 0 0 0 0 1.3821 3.3823 1.6236 C 0 0 0 0 0 0 0.0795 3.7827 1.7317 C 0 0 0 0 0 0 -0.4066 3.2445 2.9553 C 0 0 0 0 0 0 0.6359 2.5541 3.5036 C 0 0 0 0 0 0 1.7382 2.6387 2.7098 O 0 0 0 0 0 0 5.4262 3.4934 1.7393 S 0 0 0 0 0 0 6.4486 2.4374 2.8220 C 0 0 0 0 0 0 5.6566 1.6927 3.8987 C 0 0 0 0 0 0 6.0652 0.6085 4.3072 O 0 0 0 0 0 0 4.5664 2.3184 4.3749 N 0 0 0 0 0 0 3.6464 1.8729 5.3575 C 0 0 0 0 0 0 3.3701 0.5053 5.5887 C 0 0 0 0 0 0 2.4110 0.1265 6.5480 C 0 0 0 0 0 0 1.7159 1.1073 7.2914 C 0 0 0 0 0 0 1.9766 2.4709 7.0416 C 0 0 0 0 0 0 2.9352 2.8515 6.0824 C 0 0 0 0 0 0 0.6780 0.7206 8.3026 C 0 0 0 0 0 0 -0.3087 1.4130 8.5201 O 0 0 0 0 0 0 0.9246 -0.3807 8.9994 N 0 0 0 0 0 0 0.2071 -1.9840 -2.0841 H 0 0 0 0 0 0 -1.5394 -0.2340 -2.5247 H 0 0 0 0 0 0 -1.0609 2.1254 -1.8467 H 0 0 0 0 0 0 2.3375 -1.2983 -0.9845 H 0 0 0 0 0 0 1.9886 3.8414 -0.3779 H 0 0 0 0 0 0 3.0429 4.4456 0.8469 H 0 0 0 0 0 0 -0.4606 4.3781 1.0100 H 0 0 0 0 0 0 -1.3957 3.3412 3.3792 H 0 0 0 0 0 0 0.7587 1.9747 4.4084 H 0 0 0 0 0 0 7.0142 1.7223 2.2236 H 0 0 0 0 0 0 7.1846 3.0659 3.3222 H 0 0 0 0 0 0 4.4020 3.2385 3.9954 H 0 0 0 0 0 0 3.8740 -0.2662 5.0240 H 0 0 0 0 0 0 2.2041 -0.9237 6.6915 H 0 0 0 0 0 0 1.4339 3.2291 7.5893 H 0 0 0 0 0 0 3.1137 3.9024 5.9071 H 0 0 0 0 0 0 1.7787 -0.8884 8.8417 H 0 0 0 0 0 0 0.2627 -0.6498 9.7081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02385457 > -73.1002 > 9.15758e-05 > 1 > ZINC02385457-727 $$$$ ZINC02386467 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.6390 6.0016 -0.8294 C 0 0 0 0 0 0 7.4746 5.7220 -1.5928 O 0 0 0 0 0 0 6.4673 4.9947 -0.9985 C 0 0 0 0 0 0 5.3129 4.7567 -1.7696 C 0 0 0 0 0 0 4.2318 4.0222 -1.2449 C 0 0 0 0 0 0 4.2893 3.5063 0.0679 C 0 0 0 0 0 0 5.4420 3.7470 0.8460 C 0 0 0 0 0 0 6.5231 4.4825 0.3212 C 0 0 0 0 0 0 3.1810 2.7338 0.6344 C 0 0 0 0 0 0 2.8084 2.8240 1.9202 N 0 0 0 0 0 0 1.7441 1.9469 2.0981 N 0 0 0 0 0 0 1.5444 1.3733 0.9112 C 0 0 0 0 0 0 2.4089 1.8319 -0.0023 N 0 0 0 0 0 0 2.4989 1.3951 -1.3464 N 0 0 0 0 0 0 0.3334 0.1518 0.5332 S 0 0 0 0 0 0 -0.5313 0.0915 2.1432 C 0 0 0 0 0 0 -1.7342 -0.8529 2.1844 C 0 0 0 0 0 0 -2.4313 -0.8884 3.1946 O 0 0 0 0 0 0 -1.9469 -1.5887 1.0814 N 0 0 0 0 0 0 -2.9704 -2.5222 0.7591 C 0 0 0 0 0 0 -3.8423 -3.0812 1.7251 C 0 0 0 0 0 0 -4.8143 -4.0252 1.3460 C 0 0 0 0 0 0 -4.9197 -4.4250 0.0026 C 0 0 0 0 0 0 -4.0514 -3.8781 -0.9598 C 0 0 0 0 0 0 -3.0752 -2.9254 -0.5982 C 0 0 0 0 0 0 -2.1888 -2.3768 -1.6410 C 0 0 0 0 0 0 -2.2746 -1.0190 -2.0202 C 0 0 0 0 0 0 -1.4128 -0.4888 -2.9999 C 0 0 0 0 0 0 -0.4560 -1.3167 -3.6165 C 0 0 0 0 0 0 -0.3667 -2.6736 -3.2529 C 0 0 0 0 0 0 -1.2304 -3.1987 -2.2717 C 0 0 0 0 0 0 9.1537 5.0853 -0.5373 H 0 0 0 0 0 0 9.3311 6.5901 -1.4315 H 0 0 0 0 0 0 8.4011 6.5835 0.0621 H 0 0 0 0 0 0 5.2572 5.1477 -2.7751 H 0 0 0 0 0 0 3.3543 3.8664 -1.8546 H 0 0 0 0 0 0 5.4964 3.3652 1.8558 H 0 0 0 0 0 0 7.3828 4.6408 0.9539 H 0 0 0 0 0 0 3.3420 0.8434 -1.4204 H 0 0 0 0 0 0 1.7183 0.7693 -1.4978 H 0 0 0 0 0 0 0.1717 -0.2130 2.9194 H 0 0 0 0 0 0 -0.8776 1.0928 2.4018 H 0 0 0 0 0 0 -1.2970 -1.3937 0.3313 H 0 0 0 0 0 0 -3.7802 -2.8094 2.7678 H 0 0 0 0 0 0 -5.4755 -4.4444 2.0905 H 0 0 0 0 0 0 -5.6649 -5.1508 -0.2896 H 0 0 0 0 0 0 -4.1382 -4.1881 -1.9911 H 0 0 0 0 0 0 -3.0085 -0.3783 -1.5516 H 0 0 0 0 0 0 -1.4898 0.5520 -3.2799 H 0 0 0 0 0 0 0.2033 -0.9135 -4.3719 H 0 0 0 0 0 0 0.3632 -3.3138 -3.7271 H 0 0 0 0 0 0 -1.1533 -4.2405 -1.9943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02386467 > 25.1327 > 8.64081e-05 > 1 > ZINC02386467-728 $$$$ ZINC02386966 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.0320 2.2427 1.4256 C 0 0 0 0 0 0 0.5572 1.7113 0.0659 C 0 0 0 0 0 0 1.5285 2.0802 -1.0685 C 0 0 0 0 0 0 0.1927 0.2462 0.1112 C 0 0 0 0 0 0 -1.0300 -0.3814 0.1900 C 0 0 0 0 0 0 -0.8215 -1.7658 0.1810 N 0 0 0 0 0 0 0.4449 -2.0098 0.1266 N 0 0 0 0 0 0 1.0894 -0.8207 0.0909 N 0 0 0 0 0 0 2.5004 -0.8276 0.0315 C 0 0 0 0 0 0 3.2291 -1.4675 -1.0149 C 0 0 0 0 0 0 4.5137 -1.3332 -0.8213 N 0 0 0 0 0 0 4.6165 -0.5986 0.3717 O 0 0 0 0 0 0 3.3430 -0.2997 0.8852 N 0 0 0 0 0 0 2.7240 -2.1492 -2.1322 N 0 0 0 0 0 0 -2.3948 0.2344 0.2768 C 0 0 0 0 0 0 -2.5999 1.4480 0.2812 O 0 0 0 0 0 0 -3.3689 -0.6827 0.3533 N 0 0 0 0 0 0 -4.6940 -0.4089 0.4399 N 0 0 0 0 0 0 -5.4956 -1.4108 0.5150 C 0 0 0 0 0 0 -6.9541 -1.2425 0.6126 C 0 0 0 0 0 0 -7.5560 0.0354 0.6330 C 0 0 0 0 0 0 -8.9558 0.1636 0.7260 C 0 0 0 0 0 0 -9.7871 -0.9757 0.8018 C 0 0 0 0 0 0 -9.1781 -2.2500 0.7820 C 0 0 0 0 0 0 -7.7788 -2.3843 0.6881 C 0 0 0 0 0 0 -11.2529 -0.8382 0.8985 C 0 0 0 0 0 0 -12.0018 -1.6581 1.7733 C 0 0 0 0 0 0 -13.4013 -1.5285 1.8674 C 0 0 0 0 0 0 -14.0741 -0.5734 1.0835 C 0 0 0 0 0 0 -13.3432 0.2501 0.2077 C 0 0 0 0 0 0 -11.9437 0.1169 0.1184 C 0 0 0 0 0 0 1.9505 1.7653 1.7614 H 0 0 0 0 0 0 1.2181 3.3163 1.3830 H 0 0 0 0 0 0 0.2740 2.0761 2.1917 H 0 0 0 0 0 0 -0.3460 2.2730 -0.1668 H 0 0 0 0 0 0 1.1581 1.7280 -2.0318 H 0 0 0 0 0 0 1.6384 3.1627 -1.1418 H 0 0 0 0 0 0 2.5271 1.6735 -0.9207 H 0 0 0 0 0 0 1.7320 -2.2546 -2.2884 H 0 0 0 0 0 0 3.3518 -2.5561 -2.8089 H 0 0 0 0 0 0 -3.0844 -1.6524 0.3489 H 0 0 0 0 0 0 -5.1026 -2.4290 0.5077 H 0 0 0 0 0 0 -6.9478 0.9278 0.5795 H 0 0 0 0 0 0 -9.3913 1.1519 0.7490 H 0 0 0 0 0 0 -9.7905 -3.1387 0.8289 H 0 0 0 0 0 0 -7.3452 -3.3738 0.6723 H 0 0 0 0 0 0 -11.4993 -2.3893 2.3893 H 0 0 0 0 0 0 -13.9578 -2.1610 2.5438 H 0 0 0 0 0 0 -15.1476 -0.4722 1.1542 H 0 0 0 0 0 0 -13.8551 0.9839 -0.3978 H 0 0 0 0 0 0 -11.3981 0.7510 -0.5652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02386966 > 45.7097 > 5.56768e-05 > 1 > ZINC02386966-729 $$$$ ZINC02388065 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 12.5529 6.3986 1.4187 C 0 0 0 0 0 0 11.3309 6.1219 0.5412 C 0 0 0 0 0 0 10.4299 5.3053 1.2748 O 0 0 0 0 0 0 9.2549 4.9193 0.6681 C 0 0 0 0 0 0 8.3963 4.0891 1.4147 C 0 0 0 0 0 0 7.1729 3.6443 0.8772 C 0 0 0 0 0 0 6.7832 4.0285 -0.4241 C 0 0 0 0 0 0 7.6429 4.8557 -1.1779 C 0 0 0 0 0 0 8.8671 5.2999 -0.6403 C 0 0 0 0 0 0 5.5128 3.5849 -1.0029 C 0 0 0 0 0 0 5.3721 3.2613 -2.2971 N 0 0 0 0 0 0 4.0415 2.9047 -2.4847 N 0 0 0 0 0 0 3.4558 3.0447 -1.2951 C 0 0 0 0 0 0 4.3301 3.4603 -0.3698 N 0 0 0 0 0 0 4.0277 3.7549 0.9815 N 0 0 0 0 0 0 1.7562 2.7468 -0.9307 S 0 0 0 0 0 0 1.1519 2.4731 -2.6332 C 0 0 0 0 0 0 -0.3486 2.2026 -2.7346 C 0 0 0 0 0 0 -0.9244 2.4138 -3.7987 O 0 0 0 0 0 0 -0.9461 1.7410 -1.6233 N 0 0 0 0 0 0 -2.3141 1.4235 -1.3901 C 0 0 0 0 0 0 -3.1704 1.0057 -2.4377 C 0 0 0 0 0 0 -4.5093 0.6636 -2.1776 C 0 0 0 0 0 0 -5.0098 0.7232 -0.8660 C 0 0 0 0 0 0 -4.1708 1.1247 0.1918 C 0 0 0 0 0 0 -2.8174 1.4769 -0.0614 C 0 0 0 0 0 0 -2.0055 1.8813 1.0281 C 0 0 0 0 0 0 -2.5271 1.9275 2.3355 C 0 0 0 0 0 0 -3.8668 1.5728 2.5741 C 0 0 0 0 0 0 -4.6872 1.1735 1.5035 C 0 0 0 0 0 0 13.0513 5.4696 1.6963 H 0 0 0 0 0 0 13.2760 7.0246 0.8960 H 0 0 0 0 0 0 12.2654 6.9117 2.3366 H 0 0 0 0 0 0 11.6437 5.6174 -0.3744 H 0 0 0 0 0 0 10.8546 7.0649 0.2682 H 0 0 0 0 0 0 8.6851 3.7878 2.4112 H 0 0 0 0 0 0 6.5407 2.9980 1.4680 H 0 0 0 0 0 0 7.3613 5.1508 -2.1790 H 0 0 0 0 0 0 9.4909 5.9308 -1.2547 H 0 0 0 0 0 0 4.1370 4.7526 1.0975 H 0 0 0 0 0 0 3.0474 3.5428 1.1107 H 0 0 0 0 0 0 1.6801 1.6279 -3.0758 H 0 0 0 0 0 0 1.3865 3.3487 -3.2401 H 0 0 0 0 0 0 -0.3414 1.7040 -0.8175 H 0 0 0 0 0 0 -2.8150 0.9317 -3.4548 H 0 0 0 0 0 0 -5.1509 0.3505 -2.9883 H 0 0 0 0 0 0 -6.0395 0.4565 -0.6770 H 0 0 0 0 0 0 -0.9762 2.1705 0.8855 H 0 0 0 0 0 0 -1.8985 2.2388 3.1573 H 0 0 0 0 0 0 -4.2670 1.6094 3.5770 H 0 0 0 0 0 0 -5.7161 0.9050 1.6943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02388065 > 22.1564 > 0.000119107 > 1 > ZINC02388065-730 $$$$ ZINC02388395 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.0333 4.3124 2.4156 C 0 0 0 0 0 0 1.6887 3.6155 2.1798 C 0 0 0 0 0 0 1.1899 3.8668 0.8399 N 0 0 0 0 0 0 1.4488 3.0935 -0.2962 C 0 0 0 0 0 0 2.2255 1.9247 -0.4424 C 0 0 0 0 0 0 2.3421 1.3056 -1.7006 C 0 0 0 0 0 0 1.6831 1.8539 -2.8161 C 0 0 0 0 0 0 0.9098 3.0218 -2.6731 C 0 0 0 0 0 0 0.7794 3.6608 -1.4186 C 0 0 0 0 0 0 0.0951 4.8304 -0.9447 C 0 0 0 0 0 0 0.3717 4.9310 0.4479 C 0 0 0 0 0 0 -0.1622 5.9927 1.2048 C 0 0 0 0 0 0 -0.9758 6.9610 0.5897 C 0 0 0 0 0 0 -1.2610 6.8853 -0.7887 C 0 0 0 0 0 0 -0.7263 5.8133 -1.5429 C 0 0 0 0 0 0 -2.1038 7.8947 -1.3297 N 0 0 0 0 0 0 -2.3528 8.2260 -2.6092 C 0 0 0 0 0 0 -1.8524 7.6741 -3.5853 O 0 0 0 0 0 0 -3.3315 9.3787 -2.8344 C 0 0 0 0 0 0 -3.6696 10.3937 -1.3531 S 0 0 0 0 0 0 -4.8087 11.5391 -2.0615 C 0 0 0 0 0 0 -5.2517 11.5280 -3.3204 N 0 0 0 0 0 0 -6.1150 12.6124 -3.4309 N 0 0 0 0 0 0 -6.1384 13.2138 -2.2332 C 0 0 0 0 0 0 -5.3371 12.5583 -1.3716 N 0 0 0 0 0 0 -5.0809 12.8708 -0.0144 N 0 0 0 0 0 0 -6.9368 14.4109 -1.9662 C 0 0 0 0 0 0 -7.8091 15.1187 -2.7477 C 0 0 0 0 0 0 -8.2898 16.1962 -1.9524 C 0 0 0 0 0 0 -7.6752 16.0703 -0.7394 C 0 0 0 0 0 0 -6.8468 14.9896 -0.7312 O 0 0 0 0 0 0 3.7856 3.9598 1.7093 H 0 0 0 0 0 0 2.9418 5.3920 2.2926 H 0 0 0 0 0 0 3.4025 4.1194 3.4227 H 0 0 0 0 0 0 0.9481 3.9575 2.9028 H 0 0 0 0 0 0 1.7848 2.5395 2.3252 H 0 0 0 0 0 0 2.7358 1.4999 0.4086 H 0 0 0 0 0 0 2.9374 0.4109 -1.8104 H 0 0 0 0 0 0 1.7712 1.3814 -3.7835 H 0 0 0 0 0 0 0.4086 3.4416 -3.5329 H 0 0 0 0 0 0 0.0513 6.0690 2.2600 H 0 0 0 0 0 0 -1.3750 7.7659 1.1891 H 0 0 0 0 0 0 -0.9323 5.7098 -2.5967 H 0 0 0 0 0 0 -2.5603 8.4998 -0.6631 H 0 0 0 0 0 0 -2.9329 10.0187 -3.6226 H 0 0 0 0 0 0 -4.2667 8.9595 -3.2070 H 0 0 0 0 0 0 -4.0778 12.9240 0.0931 H 0 0 0 0 0 0 -5.4598 13.7943 0.1504 H 0 0 0 0 0 0 -8.0638 14.8789 -3.7704 H 0 0 0 0 0 0 -8.9959 16.9649 -2.2326 H 0 0 0 0 0 0 -7.7120 16.6344 0.1822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02388395 > 24.4893 > 7.90937e-05 > 1 > ZINC02388395-731 $$$$ ZINC02393449 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.8554 2.2855 1.3506 C 0 0 0 0 0 0 0.4391 1.6537 0.0149 C 0 0 0 0 0 0 1.4835 1.8961 -1.0881 C 0 0 0 0 0 0 0.0233 0.2090 0.1614 C 0 0 0 0 0 0 -1.2224 -0.3737 0.2215 C 0 0 0 0 0 0 -1.0608 -1.7593 0.3396 N 0 0 0 0 0 0 0.1976 -2.0439 0.3792 N 0 0 0 0 0 0 0.8831 -0.8815 0.2819 N 0 0 0 0 0 0 2.2943 -0.9346 0.3051 C 0 0 0 0 0 0 3.0575 -1.6851 -0.6383 C 0 0 0 0 0 0 4.3332 -1.5715 -0.3830 N 0 0 0 0 0 0 4.3949 -0.7381 0.7462 O 0 0 0 0 0 0 3.1060 -0.3583 1.1574 N 0 0 0 0 0 0 2.5919 -2.4477 -1.7199 N 0 0 0 0 0 0 -2.5681 0.2869 0.1781 C 0 0 0 0 0 0 -2.7317 1.5029 0.0790 O 0 0 0 0 0 0 -3.5760 -0.5923 0.2623 N 0 0 0 0 0 0 -4.8936 -0.2734 0.2455 N 0 0 0 0 0 0 -5.7320 -1.2424 0.3455 C 0 0 0 0 0 0 -7.1868 -1.0239 0.3393 C 0 0 0 0 0 0 -7.7435 0.2697 0.2230 C 0 0 0 0 0 0 -9.1402 0.4423 0.2201 C 0 0 0 0 0 0 -9.9924 -0.6726 0.3330 C 0 0 0 0 0 0 -9.4506 -1.9764 0.4504 C 0 0 0 0 0 0 -8.0502 -2.1347 0.4523 C 0 0 0 0 0 0 -10.2036 -3.1242 0.5662 O 0 0 0 0 0 0 -11.6215 -3.0089 0.5475 C 0 0 0 0 0 0 -12.3075 -4.3558 0.6900 C 0 0 0 0 0 0 -13.5863 -4.5584 0.1290 C 0 0 0 0 0 0 -14.2368 -5.7997 0.2745 C 0 0 0 0 0 0 -13.6139 -6.8424 0.9872 C 0 0 0 0 0 0 -12.3414 -6.6425 1.5565 C 0 0 0 0 0 0 -11.6913 -5.4012 1.4108 C 0 0 0 0 0 0 1.7371 1.8120 1.7781 H 0 0 0 0 0 0 1.0796 3.3456 1.2293 H 0 0 0 0 0 0 0.0507 2.2069 2.0826 H 0 0 0 0 0 0 -0.4304 2.2192 -0.3161 H 0 0 0 0 0 0 1.1553 1.4737 -2.0384 H 0 0 0 0 0 0 1.6337 2.9648 -1.2452 H 0 0 0 0 0 0 2.4582 1.4749 -0.8492 H 0 0 0 0 0 0 1.6067 -2.5435 -1.9193 H 0 0 0 0 0 0 3.2416 -2.9359 -2.3175 H 0 0 0 0 0 0 -3.3255 -1.5677 0.3486 H 0 0 0 0 0 0 -5.3745 -2.2694 0.4394 H 0 0 0 0 0 0 -7.1027 1.1366 0.1355 H 0 0 0 0 0 0 -9.5580 1.4346 0.1311 H 0 0 0 0 0 0 -11.0575 -0.4986 0.3273 H 0 0 0 0 0 0 -7.6429 -3.1312 0.5419 H 0 0 0 0 0 0 -11.9580 -2.3744 1.3689 H 0 0 0 0 0 0 -11.9407 -2.5491 -0.3893 H 0 0 0 0 0 0 -14.0719 -3.7622 -0.4164 H 0 0 0 0 0 0 -15.2144 -5.9517 -0.1599 H 0 0 0 0 0 0 -14.1125 -7.7945 1.0991 H 0 0 0 0 0 0 -11.8634 -7.4405 2.1061 H 0 0 0 0 0 0 -10.7164 -5.2521 1.8524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02393449 > 48.5007 > 0.000100714 > 1 > ZINC02393449-732 $$$$ ZINC02393714 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.9931 1.3653 -0.9746 C 0 0 0 0 0 0 -1.9256 1.3963 -1.9131 C 0 0 0 0 0 0 -1.4794 0.1084 -2.0340 C 0 0 0 0 0 0 -2.1949 -0.7153 -1.2186 O 0 0 0 0 0 0 -3.1155 0.0620 -0.5861 C 0 0 0 0 0 0 -0.4113 -0.5472 -2.8477 C 0 0 0 0 0 0 0.7937 0.2623 -2.9423 N 0 0 0 0 0 0 1.1163 1.2509 -3.8112 C 0 0 0 0 0 0 2.3336 1.7558 -3.5825 N 0 0 0 0 0 0 2.8325 1.0818 -2.4957 N 0 0 0 0 0 0 1.8791 0.2211 -2.1464 C 0 0 0 0 0 0 2.0188 -0.8931 -0.7833 S 0 0 0 0 0 0 2.8689 0.2163 0.3881 C 0 0 0 0 0 0 2.0192 1.4062 0.8374 C 0 0 0 0 0 0 2.5585 2.4911 1.0379 O 0 0 0 0 0 0 0.7098 1.1636 1.0234 N 0 0 0 0 0 0 -0.3085 2.0604 1.4376 C 0 0 0 0 0 0 -0.2593 3.4526 1.1928 C 0 0 0 0 0 0 -1.3218 4.2841 1.5975 C 0 0 0 0 0 0 -2.4591 3.7359 2.2344 C 0 0 0 0 0 0 -2.5000 2.3482 2.4854 C 0 0 0 0 0 0 -1.4371 1.5159 2.0839 C 0 0 0 0 0 0 -3.5991 4.6059 2.6785 C 0 0 0 0 0 0 -4.3237 4.3019 3.6181 O 0 0 0 0 0 0 -3.8337 5.6871 1.9463 N 0 0 0 0 0 0 0.2890 1.7720 -4.9022 C 0 0 0 0 0 0 0.5469 2.7037 -5.8712 C 0 0 0 0 0 0 -0.6335 2.8182 -6.6575 C 0 0 0 0 0 0 -1.5319 1.9474 -6.1112 C 0 0 0 0 0 0 -0.9852 1.3041 -5.0439 O 0 0 0 0 0 0 -3.5900 2.1928 -0.6189 H 0 0 0 0 0 0 -1.5351 2.2565 -2.4377 H 0 0 0 0 0 0 -3.7679 -0.4572 0.1015 H 0 0 0 0 0 0 -0.7773 -0.7755 -3.8472 H 0 0 0 0 0 0 -0.1563 -1.5145 -2.4150 H 0 0 0 0 0 0 3.1491 -0.3558 1.2719 H 0 0 0 0 0 0 3.7989 0.5780 -0.0526 H 0 0 0 0 0 0 0.4295 0.2035 0.8915 H 0 0 0 0 0 0 0.5875 3.9005 0.6928 H 0 0 0 0 0 0 -1.2444 5.3461 1.4203 H 0 0 0 0 0 0 -3.3561 1.9199 2.9879 H 0 0 0 0 0 0 -1.4990 0.4553 2.2785 H 0 0 0 0 0 0 -3.2567 5.8854 1.1472 H 0 0 0 0 0 0 -4.6082 6.2737 2.2092 H 0 0 0 0 0 0 1.4804 3.2357 -5.9886 H 0 0 0 0 0 0 -0.8031 3.4573 -7.5123 H 0 0 0 0 0 0 -2.5518 1.6747 -6.3443 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC02393714 > -40.6723 > 8.01945e-05 > 1 > ZINC02393714-733 $$$$ ZINC02394466 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -14.6054 1.2127 3.3478 C 0 0 0 0 0 0 -14.1718 0.0606 4.0325 C 0 0 0 0 0 0 -12.7949 -0.1708 4.2205 C 0 0 0 0 0 0 -11.8470 0.7445 3.7215 C 0 0 0 0 0 0 -12.2849 1.9025 3.0427 C 0 0 0 0 0 0 -13.6616 2.1343 2.8538 C 0 0 0 0 0 0 -10.5120 0.5018 3.9215 O 0 0 0 0 0 0 -9.6989 0.4473 2.8185 C 0 0 0 0 0 0 -9.9696 -0.4343 1.7514 C 0 0 0 0 0 0 -9.1170 -0.4785 0.6315 C 0 0 0 0 0 0 -7.9794 0.3622 0.5659 C 0 0 0 0 0 0 -7.7046 1.2282 1.6459 C 0 0 0 0 0 0 -8.5595 1.2714 2.7640 C 0 0 0 0 0 0 -7.0613 0.3662 -0.5187 N 0 0 0 0 0 0 -7.1988 -0.1080 -1.7696 C 0 0 0 0 0 0 -8.2127 -0.6495 -2.2016 O 0 0 0 0 0 0 -5.9967 0.0595 -2.6997 C 0 0 0 0 0 0 -4.6797 1.1567 -2.0646 S 0 0 0 0 0 0 -3.5704 1.0612 -3.4319 C 0 0 0 0 0 0 -3.7178 0.2934 -4.5151 N 0 0 0 0 0 0 -2.6090 0.5418 -5.3185 N 0 0 0 0 0 0 -1.8671 1.4433 -4.6638 C 0 0 0 0 0 0 -2.4403 1.7785 -3.4967 N 0 0 0 0 0 0 -1.9689 2.6936 -2.5272 N 0 0 0 0 0 0 -0.5664 2.0054 -5.1673 C 0 0 0 0 0 0 -0.7513 2.7893 -6.4822 C 0 0 0 0 0 0 0.5807 3.3674 -6.9906 C 0 0 0 0 0 0 1.6415 2.2661 -7.1482 C 0 0 0 0 0 0 1.8388 1.4914 -5.8354 C 0 0 0 0 0 0 0.5083 0.9110 -5.3256 C 0 0 0 0 0 0 -15.6615 1.3902 3.2028 H 0 0 0 0 0 0 -14.8944 -0.6459 4.4143 H 0 0 0 0 0 0 -12.4614 -1.0532 4.7465 H 0 0 0 0 0 0 -11.5630 2.6109 2.6636 H 0 0 0 0 0 0 -13.9923 3.0192 2.3298 H 0 0 0 0 0 0 -10.8349 -1.0797 1.7899 H 0 0 0 0 0 0 -9.3548 -1.1725 -0.1605 H 0 0 0 0 0 0 -6.8379 1.8723 1.6264 H 0 0 0 0 0 0 -8.3441 1.9391 3.5850 H 0 0 0 0 0 0 -6.1830 0.8381 -0.3615 H 0 0 0 0 0 0 -6.3552 0.4474 -3.6541 H 0 0 0 0 0 0 -5.5800 -0.9292 -2.8954 H 0 0 0 0 0 0 -2.6827 3.4015 -2.4246 H 0 0 0 0 0 0 -1.9254 2.1917 -1.6512 H 0 0 0 0 0 0 -0.1955 2.7115 -4.4244 H 0 0 0 0 0 0 -1.1765 2.1323 -7.2429 H 0 0 0 0 0 0 -1.4721 3.5946 -6.3362 H 0 0 0 0 0 0 0.9411 4.1268 -6.2952 H 0 0 0 0 0 0 0.4257 3.8730 -7.9446 H 0 0 0 0 0 0 2.5880 2.7034 -7.4689 H 0 0 0 0 0 0 1.3388 1.5768 -7.9381 H 0 0 0 0 0 0 2.2647 2.1529 -5.0797 H 0 0 0 0 0 0 2.5616 0.6880 -5.9832 H 0 0 0 0 0 0 0.6666 0.4055 -4.3723 H 0 0 0 0 0 0 0.1539 0.1484 -6.0212 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02394466 > 19.8407 > 0.000114313 > 1 > ZINC02394466-734 $$$$ ZINC02395413 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2551 2.7368 -3.7972 C 0 0 0 0 0 0 -1.9264 3.6724 -2.9670 O 0 0 0 0 0 0 -1.3761 4.9282 -2.8305 C 0 0 0 0 0 0 -0.4440 5.4732 -3.7468 C 0 0 0 0 0 0 0.0675 6.7702 -3.5571 C 0 0 0 0 0 0 -0.3502 7.5350 -2.4541 C 0 0 0 0 0 0 -1.2767 7.0000 -1.5412 C 0 0 0 0 0 0 -1.7910 5.6965 -1.7164 C 0 0 0 0 0 0 -2.7493 5.1388 -0.7455 C 0 0 0 0 0 0 -4.0019 5.7458 -0.5615 C 0 0 0 0 0 0 -4.9348 5.2569 0.2721 N 0 0 0 0 0 0 -4.6216 4.1422 0.8880 C 0 0 0 0 0 0 -3.5009 3.4584 0.8083 N 0 0 0 0 0 0 -2.5355 3.9520 -0.0014 C 0 0 0 0 0 0 -1.2784 3.1560 -0.0214 C 0 0 0 0 0 0 -0.0294 3.8132 0.0622 C 0 0 0 0 0 0 1.1869 3.1071 -0.0068 C 0 0 0 0 0 0 1.1860 1.7006 -0.1541 C 0 0 0 0 0 0 -0.0512 1.0325 -0.2118 C 0 0 0 0 0 0 -1.2679 1.7390 -0.1361 C 0 0 0 0 0 0 -2.4296 1.0191 -0.1647 O 0 0 0 0 0 0 2.3222 0.9257 -0.2398 O 0 0 0 0 0 0 3.5882 1.5706 -0.1843 C 0 0 0 0 0 0 4.7382 0.5834 -0.2844 C 0 0 0 0 0 0 4.5739 -0.7557 0.1272 C 0 0 0 0 0 0 5.6506 -1.6613 0.0461 C 0 0 0 0 0 0 6.9105 -1.2426 -0.4416 C 0 0 0 0 0 0 7.0692 0.1044 -0.8442 C 0 0 0 0 0 0 5.9931 1.0110 -0.7637 C 0 0 0 0 0 0 8.0394 -2.1923 -0.5268 N 0 3 0 0 0 0 9.1118 -1.7794 -0.9575 O 0 0 0 0 0 0 7.8531 -3.3488 -0.1620 O 0 5 0 0 0 0 -5.5679 3.6299 1.7087 N 0 0 0 0 0 0 -0.1973 2.6608 -3.5406 H 0 0 0 0 0 0 -1.6985 1.7511 -3.6551 H 0 0 0 0 0 0 -1.3559 2.9959 -4.8515 H 0 0 0 0 0 0 -0.1158 4.9160 -4.6105 H 0 0 0 0 0 0 0.7756 7.1799 -4.2629 H 0 0 0 0 0 0 0.0385 8.5327 -2.3087 H 0 0 0 0 0 0 -1.5850 7.5975 -0.6953 H 0 0 0 0 0 0 -4.2643 6.6466 -1.0967 H 0 0 0 0 0 0 -0.0044 4.8873 0.1672 H 0 0 0 0 0 0 2.1045 3.6721 0.0506 H 0 0 0 0 0 0 -0.0683 -0.0432 -0.3088 H 0 0 0 0 0 0 -3.1470 1.5640 0.1524 H 0 0 0 0 0 0 3.6712 2.2888 -1.0017 H 0 0 0 0 0 0 3.6926 2.1130 0.7566 H 0 0 0 0 0 0 3.6188 -1.0933 0.5048 H 0 0 0 0 0 0 5.5058 -2.6847 0.3618 H 0 0 0 0 0 0 8.0240 0.4465 -1.2173 H 0 0 0 0 0 0 6.1347 2.0365 -1.0735 H 0 0 0 0 0 0 -5.2675 2.9431 2.3792 H 0 0 0 0 0 0 -6.3280 4.2425 1.9526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02395413 > -80.7398 > 8.23881e-05 > 1 > ZINC02395413-735 $$$$ ZINC02400382 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.3906 -0.7607 10.9276 C 0 0 0 0 0 0 -6.3393 0.0474 10.1793 C 0 0 0 0 0 0 -5.7813 0.9787 10.7523 O 0 0 0 0 0 0 -6.0899 -0.3456 8.9182 N 0 0 0 0 0 0 -5.1829 0.1941 7.9647 C 0 0 0 0 0 0 -4.8783 -0.6046 6.8420 C 0 0 0 0 0 0 -4.0025 -0.1361 5.8445 C 0 0 0 0 0 0 -3.4277 1.1452 5.9486 C 0 0 0 0 0 0 -3.7291 1.9493 7.0668 C 0 0 0 0 0 0 -4.6048 1.4824 8.0653 C 0 0 0 0 0 0 -2.5813 1.5584 4.9887 N 0 0 0 0 0 0 -2.3808 2.7189 4.3332 C 0 0 0 0 0 0 -1.3338 2.8368 3.3853 C 0 0 0 0 0 0 -1.1323 3.9653 2.6742 N 0 0 0 0 0 0 -1.9730 5.0001 2.9138 C 0 0 0 0 0 0 -1.8162 6.2065 2.2015 C 0 0 0 0 0 0 -2.6712 7.3017 2.4303 C 0 0 0 0 0 0 -3.7003 7.1975 3.3831 C 0 0 0 0 0 0 -3.8694 5.9983 4.1013 C 0 0 0 0 0 0 -3.0218 4.8936 3.8827 C 0 0 0 0 0 0 -3.2118 3.7513 4.5852 N 0 0 0 0 0 0 -0.5047 1.8133 3.1619 N 0 0 0 0 0 0 -0.9098 0.4716 2.1913 S 0 0 0 0 0 0 -1.7217 -0.3897 3.0641 O 0 0 0 0 0 0 0.3517 0.0056 1.6000 O 0 0 0 0 0 0 -1.9440 1.0870 0.8797 C 0 0 0 0 0 0 -1.5246 1.5612 -0.3345 C 0 0 0 0 0 0 -2.6032 2.0119 -1.1542 C 0 0 0 0 0 0 -3.8262 1.8753 -0.5471 C 0 0 0 0 0 0 -3.6768 1.1876 1.0509 S 0 0 0 0 0 0 -7.0748 -1.7988 11.0300 H 0 0 0 0 0 0 -7.5409 -0.3522 11.9275 H 0 0 0 0 0 0 -8.3450 -0.7297 10.4023 H 0 0 0 0 0 0 -6.5923 -1.1652 8.6196 H 0 0 0 0 0 0 -5.3076 -1.5895 6.7346 H 0 0 0 0 0 0 -3.7811 -0.7693 4.9970 H 0 0 0 0 0 0 -3.2945 2.9330 7.1657 H 0 0 0 0 0 0 -4.8200 2.1379 8.8951 H 0 0 0 0 0 0 -2.2192 0.7706 4.4570 H 0 0 0 0 0 0 -1.0239 6.2836 1.4722 H 0 0 0 0 0 0 -2.5357 8.2208 1.8759 H 0 0 0 0 0 0 -4.3601 8.0355 3.5646 H 0 0 0 0 0 0 -4.6587 5.9127 4.8333 H 0 0 0 0 0 0 -0.2346 1.4319 4.0534 H 0 0 0 0 0 0 -0.4900 1.5984 -0.6442 H 0 0 0 0 0 0 -2.4438 2.4162 -2.1440 H 0 0 0 0 0 0 -4.8019 2.1349 -0.9341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC02400382 > -29.7315 > 0.000100809 > 1 > ZINC02400382-736 $$$$ ZINC02403448 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.7336 -0.4470 -0.9296 C 0 0 0 0 0 0 0.1840 -0.1892 0.2549 C 0 0 0 0 0 0 -0.0295 0.9630 1.0426 C 0 0 0 0 0 0 0.7941 1.2339 2.1511 C 0 0 0 0 0 0 1.8402 0.3538 2.4811 C 0 0 0 0 0 0 2.0612 -0.7959 1.6997 C 0 0 0 0 0 0 1.2421 -1.0776 0.5840 C 0 0 0 0 0 0 1.5094 -2.2885 -0.1947 C 0 0 0 0 0 0 1.7509 -2.2994 -1.5138 N 0 0 0 0 0 0 1.9446 -3.6283 -1.8769 N 0 0 0 0 0 0 1.8116 -4.3367 -0.7543 C 0 0 0 0 0 0 1.5489 -3.5419 0.2904 N 0 0 0 0 0 0 1.3218 -3.9576 1.6242 N 0 0 0 0 0 0 1.9435 -6.0891 -0.6066 S 0 0 0 0 0 0 2.1001 -6.5059 -2.3785 C 0 0 0 0 0 0 2.2237 -8.0008 -2.6718 C 0 0 0 0 0 0 1.9667 -8.4082 -3.8013 O 0 0 0 0 0 0 2.6122 -8.7804 -1.6471 N 0 0 0 0 0 0 2.8236 -10.1850 -1.5952 C 0 0 0 0 0 0 2.9165 -10.7760 -0.3181 C 0 0 0 0 0 0 3.1402 -12.1595 -0.1794 C 0 0 0 0 0 0 3.2828 -12.9809 -1.3241 C 0 0 0 0 0 0 3.1993 -12.3860 -2.5973 C 0 0 0 0 0 0 2.9755 -11.0033 -2.7389 C 0 0 0 0 0 0 3.5046 -14.3398 -1.2852 O 0 0 0 0 0 0 3.5815 -14.9781 -0.0164 C 0 0 0 0 0 0 3.8368 -16.4702 -0.1365 C 0 0 0 0 0 0 4.5006 -16.9976 -1.2652 C 0 0 0 0 0 0 4.7505 -18.3808 -1.3599 C 0 0 0 0 0 0 4.3431 -19.2430 -0.3237 C 0 0 0 0 0 0 3.6879 -18.7209 0.8083 C 0 0 0 0 0 0 3.4381 -17.3375 0.9027 C 0 0 0 0 0 0 -0.1986 -0.2784 -1.8650 H 0 0 0 0 0 0 -1.0999 -1.4738 -0.9239 H 0 0 0 0 0 0 -1.6001 0.2143 -0.9153 H 0 0 0 0 0 0 -0.8281 1.6492 0.7993 H 0 0 0 0 0 0 0.6240 2.1193 2.7469 H 0 0 0 0 0 0 2.4749 0.5617 3.3305 H 0 0 0 0 0 0 2.8690 -1.4666 1.9554 H 0 0 0 0 0 0 0.4399 -3.5578 1.9128 H 0 0 0 0 0 0 1.2088 -4.9620 1.6004 H 0 0 0 0 0 0 1.2310 -6.1206 -2.9136 H 0 0 0 0 0 0 2.9761 -6.0060 -2.7932 H 0 0 0 0 0 0 2.7124 -8.2805 -0.7762 H 0 0 0 0 0 0 2.8118 -10.1733 0.5720 H 0 0 0 0 0 0 3.1991 -12.5654 0.8183 H 0 0 0 0 0 0 3.3103 -12.9995 -3.4793 H 0 0 0 0 0 0 2.9313 -10.5966 -3.7378 H 0 0 0 0 0 0 4.3927 -14.5471 0.5721 H 0 0 0 0 0 0 2.6482 -14.8258 0.5284 H 0 0 0 0 0 0 4.8179 -16.3408 -2.0627 H 0 0 0 0 0 0 5.2551 -18.7789 -2.2284 H 0 0 0 0 0 0 4.5346 -20.3039 -0.3969 H 0 0 0 0 0 0 3.3773 -19.3818 1.6046 H 0 0 0 0 0 0 2.9373 -16.9438 1.7751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02403448 > 31.2497 > 8.30424e-05 > 1 > ZINC02403448-737 $$$$ ZINC02415107 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.6183 5.8399 -1.2397 C 0 0 0 0 0 0 6.4104 5.0816 -0.7295 C 0 0 0 0 0 0 5.3410 4.7849 -1.5985 C 0 0 0 0 0 0 4.2182 4.0796 -1.1228 C 0 0 0 0 0 0 4.1540 3.6598 0.2247 C 0 0 0 0 0 0 5.2273 3.9638 1.0905 C 0 0 0 0 0 0 6.3509 4.6689 0.6168 C 0 0 0 0 0 0 2.9991 2.9194 0.7369 C 0 0 0 0 0 0 2.4925 3.1082 1.9650 N 0 0 0 0 0 0 1.4231 2.2299 2.1035 N 0 0 0 0 0 0 1.3548 1.5577 0.9543 C 0 0 0 0 0 0 2.3059 1.9555 0.1004 N 0 0 0 0 0 0 2.5417 1.4119 -1.1858 N 0 0 0 0 0 0 0.2025 0.2867 0.5562 S 0 0 0 0 0 0 -0.8309 0.3490 2.0633 C 0 0 0 0 0 0 -2.0227 -0.6102 2.0572 C 0 0 0 0 0 0 -2.8339 -0.5611 2.9778 O 0 0 0 0 0 0 -2.0978 -1.4543 1.0154 N 0 0 0 0 0 0 -3.0692 -2.4343 0.6705 C 0 0 0 0 0 0 -4.0402 -2.9172 1.5815 C 0 0 0 0 0 0 -4.9538 -3.9121 1.1878 C 0 0 0 0 0 0 -4.9018 -4.4388 -0.1143 C 0 0 0 0 0 0 -3.9346 -3.9678 -1.0209 C 0 0 0 0 0 0 -3.0148 -2.9658 -0.6450 C 0 0 0 0 0 0 -2.0204 -2.5006 -1.6293 C 0 0 0 0 0 0 -2.0726 -1.1856 -2.1420 C 0 0 0 0 0 0 -1.1096 -0.7334 -3.0649 C 0 0 0 0 0 0 -0.0836 -1.5979 -3.4903 C 0 0 0 0 0 0 -0.0262 -2.9135 -2.9929 C 0 0 0 0 0 0 -0.9913 -3.3604 -2.0691 C 0 0 0 0 0 0 8.0639 6.4411 -0.4466 H 0 0 0 0 0 0 8.3720 5.1436 -1.6080 H 0 0 0 0 0 0 7.3426 6.5109 -2.0538 H 0 0 0 0 0 0 5.3748 5.0997 -2.6317 H 0 0 0 0 0 0 3.4006 3.8703 -1.7969 H 0 0 0 0 0 0 5.1866 3.6548 2.1257 H 0 0 0 0 0 0 7.1635 4.8925 1.2932 H 0 0 0 0 0 0 3.4229 0.9201 -1.1398 H 0 0 0 0 0 0 1.8199 0.7202 -1.3419 H 0 0 0 0 0 0 -0.2137 0.1250 2.9340 H 0 0 0 0 0 0 -1.2119 1.3625 2.1948 H 0 0 0 0 0 0 -1.3667 -1.3192 0.3296 H 0 0 0 0 0 0 -4.0995 -2.5472 2.5936 H 0 0 0 0 0 0 -5.6916 -4.2724 1.8900 H 0 0 0 0 0 0 -5.6021 -5.2038 -0.4175 H 0 0 0 0 0 0 -3.9005 -4.3754 -2.0209 H 0 0 0 0 0 0 -2.8591 -0.5171 -1.8204 H 0 0 0 0 0 0 -1.1617 0.2756 -3.4481 H 0 0 0 0 0 0 0.6540 -1.2548 -4.2017 H 0 0 0 0 0 0 0.7572 -3.5819 -3.3201 H 0 0 0 0 0 0 -0.9384 -4.3704 -1.6878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02415107 > 23.8275 > 9.70812e-05 > 1 > ZINC02415107-738 $$$$ ZINC02417433 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7011 15.7295 3.4357 C 0 0 0 0 0 0 2.9248 15.7556 1.9212 C 0 0 0 0 0 0 2.9786 14.4238 1.4344 O 0 0 0 0 0 0 3.1697 14.2031 0.1184 C 0 0 0 0 0 0 3.3027 15.1159 -0.6992 O 0 0 0 0 0 0 3.2019 12.7472 -0.2321 C 0 0 0 0 0 0 3.0316 11.7643 0.7636 C 0 0 0 0 0 0 3.0527 10.4444 0.5045 N 0 0 0 0 0 0 3.2456 10.1054 -0.7607 C 0 0 0 0 0 0 3.4138 10.9216 -1.7891 N 0 0 0 0 0 0 3.3952 12.2333 -1.5330 C 0 0 0 0 0 0 3.5762 12.9853 -2.6219 N 0 0 0 0 0 0 3.2533 8.3827 -1.1590 S 0 0 0 0 0 0 3.4827 7.6706 0.4916 C 0 0 0 0 0 0 3.7366 6.1923 0.3549 C 0 0 0 0 0 0 5.0088 5.8238 0.2389 N 0 0 0 0 0 0 5.1251 4.5242 0.0836 C 0 0 0 0 0 0 4.1816 3.6101 0.0302 N 0 0 0 0 0 0 2.9748 4.1405 0.1644 C 0 0 0 0 0 0 2.6609 5.4100 0.3307 N 0 0 0 0 0 0 1.8781 3.3121 0.1204 N 0 0 0 0 0 0 1.6792 2.0034 -0.1331 C 0 0 0 0 0 0 2.5560 1.0039 0.3407 C 0 0 0 0 0 0 2.2989 -0.3536 0.0723 C 0 0 0 0 0 0 1.1642 -0.7423 -0.6652 C 0 0 0 0 0 0 0.2796 0.2606 -1.1319 C 0 0 0 0 0 0 0.5358 1.6192 -0.8632 C 0 0 0 0 0 0 0.9920 -2.0918 -0.8808 O 0 0 0 0 0 0 -0.1360 -2.5113 -1.6343 C 0 0 0 0 0 0 6.3978 4.0673 -0.0384 N 0 0 0 0 0 0 3.5109 15.2048 3.9430 H 0 0 0 0 0 0 2.6555 16.7417 3.8376 H 0 0 0 0 0 0 1.7657 15.2284 3.6856 H 0 0 0 0 0 0 3.8561 16.2735 1.6867 H 0 0 0 0 0 0 2.1150 16.2972 1.4299 H 0 0 0 0 0 0 2.8735 12.0175 1.8016 H 0 0 0 0 0 0 3.6981 12.5559 -3.5257 H 0 0 0 0 0 0 3.5733 13.9959 -2.5648 H 0 0 0 0 0 0 2.5979 7.8509 1.1028 H 0 0 0 0 0 0 4.3299 8.1459 0.9873 H 0 0 0 0 0 0 1.0391 3.8661 0.1192 H 0 0 0 0 0 0 3.4327 1.2677 0.9140 H 0 0 0 0 0 0 2.9811 -1.1067 0.4375 H 0 0 0 0 0 0 -0.6043 0.0152 -1.6992 H 0 0 0 0 0 0 -0.1542 2.3635 -1.2326 H 0 0 0 0 0 0 -1.0693 -2.2294 -1.1451 H 0 0 0 0 0 0 -0.1169 -2.0986 -2.6439 H 0 0 0 0 0 0 -0.1256 -3.5976 -1.7225 H 0 0 0 0 0 0 6.4955 3.1407 -0.4178 H 0 0 0 0 0 0 7.0919 4.7559 -0.2734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02417433 > -341.072 > 5.83946e-05 > 1 > ZINC02417433-739 $$$$ ZINC02417686 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.5223 -3.5930 0.0549 C 0 0 0 0 0 0 1.3540 -2.8209 0.2046 C 0 0 0 0 0 0 1.4078 -1.4215 0.0519 C 0 0 0 0 0 0 2.6305 -0.7858 -0.2453 C 0 0 0 0 0 0 3.7980 -1.5639 -0.4015 C 0 0 0 0 0 0 3.7444 -2.9632 -0.2497 C 0 0 0 0 0 0 2.6588 0.5510 -0.3977 N 0 0 0 0 0 0 3.5736 1.5038 -0.1438 C 0 0 0 0 0 0 4.5215 1.3510 0.8898 C 0 0 0 0 0 0 5.4612 2.3669 1.1483 C 0 0 0 0 0 0 5.4503 3.5550 0.3893 C 0 0 0 0 0 0 4.5123 3.6992 -0.6580 C 0 0 0 0 0 0 3.5716 2.6835 -0.9135 C 0 0 0 0 0 0 6.4518 4.5288 0.6497 N 0 0 0 0 0 0 6.3125 5.8702 0.8191 C 0 0 0 0 0 0 4.8790 6.7287 0.8799 S 0 0 0 0 0 0 7.5453 6.4169 0.9666 N 0 0 0 0 0 0 7.7972 7.8394 1.1973 C 0 0 0 0 0 0 9.3005 8.1205 1.3203 C 0 0 0 0 0 0 9.5829 9.5909 1.5591 C 0 0 0 0 0 0 9.7871 10.4591 0.4641 C 0 0 0 0 0 0 10.0451 11.8267 0.6861 C 0 0 0 0 0 0 10.0928 12.3227 2.0025 C 0 0 0 0 0 0 9.8917 11.4640 3.1002 C 0 0 0 0 0 0 9.6340 10.0964 2.8769 C 0 0 0 0 0 0 10.4462 14.0575 2.2715 S 0 0 0 0 0 0 9.4316 14.8769 1.5977 O 0 0 0 0 0 0 10.7757 14.2579 3.6887 O 0 0 0 0 0 0 11.8985 14.2835 1.4184 N 0 0 0 0 0 0 2.4804 -4.6665 0.1712 H 0 0 0 0 0 0 0.4150 -3.3011 0.4374 H 0 0 0 0 0 0 0.5043 -0.8423 0.1742 H 0 0 0 0 0 0 4.7382 -1.0918 -0.6458 H 0 0 0 0 0 0 4.6414 -3.5523 -0.3709 H 0 0 0 0 0 0 1.7922 0.9246 -0.7557 H 0 0 0 0 0 0 4.5269 0.4567 1.4956 H 0 0 0 0 0 0 6.1770 2.2297 1.9449 H 0 0 0 0 0 0 4.5037 4.5900 -1.2691 H 0 0 0 0 0 0 2.8575 2.8181 -1.7124 H 0 0 0 0 0 0 7.3652 4.1452 0.8221 H 0 0 0 0 0 0 8.3526 5.8202 0.8945 H 0 0 0 0 0 0 7.3776 8.4218 0.3750 H 0 0 0 0 0 0 7.2853 8.1574 2.1075 H 0 0 0 0 0 0 9.7272 7.5415 2.1406 H 0 0 0 0 0 0 9.8194 7.8035 0.4145 H 0 0 0 0 0 0 9.7431 10.0835 -0.5484 H 0 0 0 0 0 0 10.2025 12.5041 -0.1410 H 0 0 0 0 0 0 9.9323 11.8596 4.1050 H 0 0 0 0 0 0 9.4723 9.4409 3.7210 H 0 0 0 0 0 0 12.0398 15.2844 1.3019 H 0 0 0 0 0 0 12.6566 13.8755 1.9601 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02417686 > -22.9332 > 4.93727e-05 > 1 > ZINC02417686-740 $$$$ ZINC02418464 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.2050 -4.0686 -9.7424 C 0 0 0 0 0 0 1.3984 -3.4692 -8.3450 C 0 0 0 0 0 0 1.1376 -4.4884 -7.2296 C 0 0 0 0 0 0 1.3348 -3.8635 -5.9739 O 0 0 0 0 0 0 1.1542 -4.5764 -4.8459 C 0 0 0 0 0 0 0.8240 -5.7634 -4.8382 O 0 0 0 0 0 0 1.3946 -3.7792 -3.6077 C 0 0 0 0 0 0 1.2281 -4.3946 -2.3464 C 0 0 0 0 0 0 1.4414 -3.6680 -1.1589 C 0 0 0 0 0 0 1.8162 -2.3120 -1.2105 C 0 0 0 0 0 0 1.9987 -1.6936 -2.4667 C 0 0 0 0 0 0 1.7863 -2.4194 -3.6555 C 0 0 0 0 0 0 2.0069 -1.6270 -0.0354 O 0 0 0 0 0 0 1.4436 -0.3820 0.0658 C 0 0 0 0 0 0 2.0955 0.8080 0.2214 C 0 0 0 0 0 0 1.1278 1.7829 0.2373 N 0 0 0 0 0 0 -0.1154 1.2816 0.1090 N 0 0 0 0 0 0 1.2944 2.7766 0.3344 H 0 0 0 0 0 0 0.0540 -0.0355 0.0248 C 0 0 0 0 0 0 -1.1227 -0.9116 -0.0917 C 0 0 0 0 0 0 -2.1876 -0.5114 -0.9283 C 0 0 0 0 0 0 -3.3348 -1.3129 -1.0816 C 0 0 0 0 0 0 -3.4425 -2.5425 -0.3892 C 0 0 0 0 0 0 -2.3842 -2.9392 0.4511 C 0 0 0 0 0 0 -1.2318 -2.1434 0.6036 C 0 0 0 0 0 0 -0.2495 -2.5971 1.4400 O 0 0 0 0 0 0 -4.5242 -3.3914 -0.4777 O 0 0 0 0 0 0 -5.6029 -3.0203 -1.3352 C 0 0 0 0 0 0 -6.6877 -4.1003 -1.3009 C 0 0 0 0 0 0 -7.7275 -3.9562 -1.9436 O 0 0 0 0 0 0 -6.4495 -5.1859 -0.5532 N 0 0 0 0 0 0 -7.3779 -6.2238 -0.4743 N 0 0 0 0 0 0 0.1861 -4.4334 -9.8776 H 0 0 0 0 0 0 1.3961 -3.3239 -10.5155 H 0 0 0 0 0 0 1.8851 -4.9042 -9.9109 H 0 0 0 0 0 0 0.7302 -2.6161 -8.2213 H 0 0 0 0 0 0 2.4141 -3.0826 -8.2541 H 0 0 0 0 0 0 1.8134 -5.3394 -7.3282 H 0 0 0 0 0 0 0.1172 -4.8694 -7.2958 H 0 0 0 0 0 0 0.9304 -5.4322 -2.2835 H 0 0 0 0 0 0 1.3029 -4.1537 -0.2036 H 0 0 0 0 0 0 2.2969 -0.6573 -2.5243 H 0 0 0 0 0 0 1.9266 -1.9175 -4.6019 H 0 0 0 0 0 0 3.1487 1.0331 0.3064 H 0 0 0 0 0 0 -2.1201 0.4267 -1.4601 H 0 0 0 0 0 0 -4.1161 -0.9565 -1.7353 H 0 0 0 0 0 0 -2.4549 -3.8733 0.9882 H 0 0 0 0 0 0 0.5798 -2.1562 1.3046 H 0 0 0 0 0 0 -6.0442 -2.0760 -1.0129 H 0 0 0 0 0 0 -5.2580 -2.9103 -2.3643 H 0 0 0 0 0 0 -5.5720 -5.2552 -0.0532 H 0 0 0 0 0 0 -7.9862 -6.0636 0.3265 H 0 0 0 0 0 0 -7.9649 -6.1747 -1.3081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 44 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02418464 > 34.0873 > 7.41773e-05 > 1 > ZINC02418464-741 $$$$ ZINC02418660 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.8962 11.5064 5.1392 C 0 0 0 0 0 0 1.6623 10.4657 4.3081 C 0 0 0 0 0 0 2.9819 11.0636 3.7910 C 0 0 0 0 0 0 1.8782 9.1714 5.1198 C 0 0 0 0 0 0 2.4041 7.9887 4.2938 C 0 0 0 0 0 0 2.4666 6.8482 5.1378 O 0 0 0 0 0 0 2.8955 5.6562 4.5963 C 0 0 0 0 0 0 2.9293 4.5415 5.4565 C 0 0 0 0 0 0 3.3491 3.2808 4.9895 C 0 0 0 0 0 0 3.7363 3.1098 3.6441 C 0 0 0 0 0 0 3.7244 4.2298 2.7811 C 0 0 0 0 0 0 3.3028 5.4900 3.2495 C 0 0 0 0 0 0 4.1807 1.7600 3.1609 C 0 0 0 0 0 0 4.7160 0.9467 3.9134 O 0 0 0 0 0 0 3.8906 1.4833 1.8858 N 0 0 0 0 0 0 4.0881 0.2018 1.2024 C 0 0 1 0 0 0 3.7247 -0.5988 1.8495 H 0 0 0 0 0 0 3.2513 0.2090 -0.1020 C 0 0 0 0 0 0 1.8258 0.6526 0.0402 C 0 0 0 0 0 0 0.7697 -0.1531 0.2906 C 0 0 0 0 0 0 -0.3757 0.6107 0.3953 N 0 0 0 0 0 0 -1.2839 0.2113 0.5878 H 0 0 0 0 0 0 -0.1166 1.9529 0.2141 C 0 0 0 0 0 0 1.2881 2.0093 -0.0352 C 0 0 0 0 0 0 1.8456 3.2867 -0.2830 C 0 0 0 0 0 0 1.0481 4.4494 -0.2628 C 0 0 0 0 0 0 -0.3331 4.3600 -0.0006 C 0 0 0 0 0 0 -0.9226 3.1045 0.2356 C 0 0 0 0 0 0 5.5807 -0.0596 0.8938 C 0 0 0 0 0 0 5.9859 -0.1365 -0.2668 O 0 0 0 0 0 0 6.4101 -0.1853 1.9378 N 0 0 0 0 0 0 7.7695 -0.4335 1.7488 N 0 0 0 0 0 0 1.4571 11.7973 6.0282 H 0 0 0 0 0 0 0.7011 12.4097 4.5600 H 0 0 0 0 0 0 -0.0682 11.1180 5.4687 H 0 0 0 0 0 0 1.0419 10.2229 3.4438 H 0 0 0 0 0 0 2.8048 11.9900 3.2436 H 0 0 0 0 0 0 3.6639 11.2910 4.6112 H 0 0 0 0 0 0 3.4951 10.3855 3.1096 H 0 0 0 0 0 0 0.9301 8.8701 5.5675 H 0 0 0 0 0 0 2.5553 9.3616 5.9536 H 0 0 0 0 0 0 3.3967 8.2126 3.9018 H 0 0 0 0 0 0 1.7351 7.7985 3.4530 H 0 0 0 0 0 0 2.6287 4.6570 6.4876 H 0 0 0 0 0 0 3.3686 2.4389 5.6675 H 0 0 0 0 0 0 4.0436 4.1376 1.7537 H 0 0 0 0 0 0 3.3047 6.3158 2.5550 H 0 0 0 0 0 0 3.3796 2.1888 1.3795 H 0 0 0 0 0 0 3.2579 -0.7928 -0.5342 H 0 0 0 0 0 0 3.7084 0.8551 -0.8534 H 0 0 0 0 0 0 0.8353 -1.2261 0.4068 H 0 0 0 0 0 0 2.9005 3.3720 -0.4973 H 0 0 0 0 0 0 1.4969 5.4137 -0.4535 H 0 0 0 0 0 0 -0.9410 5.2529 0.0132 H 0 0 0 0 0 0 -1.9821 3.0299 0.4306 H 0 0 0 0 0 0 6.0489 -0.0517 2.8808 H 0 0 0 0 0 0 7.8940 -0.7354 0.7813 H 0 0 0 0 0 0 8.2864 0.4360 1.8643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02418660 > 16_S_15_29_18_17 > -11.3778 > 0.000132631 > 1 > 16_S_15_29_18_17 > 16_S_15_29_18_17 > ZINC02418660-742 $$$$ ZINC02418661 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -10.6893 6.5197 2.3564 C 0 0 0 0 0 0 -10.9539 6.4937 0.8413 C 0 0 0 0 0 0 -11.9999 7.5546 0.4655 C 0 0 0 0 0 0 -9.6655 6.6811 0.0132 C 0 0 0 0 0 0 -8.6653 5.5221 0.1310 C 0 0 0 0 0 0 -7.5781 5.7808 -0.7456 O 0 0 0 0 0 0 -6.5568 4.8585 -0.8115 C 0 0 0 0 0 0 -5.5039 5.1377 -1.7047 C 0 0 0 0 0 0 -4.4170 4.2523 -1.8402 C 0 0 0 0 0 0 -4.3589 3.0725 -1.0700 C 0 0 0 0 0 0 -5.4203 2.7772 -0.1836 C 0 0 0 0 0 0 -6.5076 3.6635 -0.0514 C 0 0 0 0 0 0 -3.2057 2.1280 -1.2316 C 0 0 0 0 0 0 -2.6338 1.9778 -2.3103 O 0 0 0 0 0 0 -2.8143 1.5126 -0.1126 N 0 0 0 0 0 0 -1.8368 0.4258 -0.0150 C 0 0 2 0 0 0 -1.9915 -0.2619 -0.8479 H 0 0 0 0 0 0 -2.0873 -0.3260 1.3180 C 0 0 0 0 0 0 -3.5242 -0.6023 1.6599 C 0 0 0 0 0 0 -4.1473 -0.1972 2.7900 C 0 0 0 0 0 0 -5.4725 -0.5792 2.7500 N 0 0 0 0 0 0 -6.1187 -0.3983 3.5061 H 0 0 0 0 0 0 -5.7768 -1.2505 1.5851 C 0 0 0 0 0 0 -4.5435 -1.2855 0.8650 C 0 0 0 0 0 0 -4.5586 -1.9259 -0.3972 C 0 0 0 0 0 0 -5.7389 -2.4980 -0.9149 C 0 0 0 0 0 0 -6.9381 -2.4455 -0.1780 C 0 0 0 0 0 0 -6.9596 -1.8192 1.0814 C 0 0 0 0 0 0 -0.3839 0.9507 -0.0893 C 0 0 0 0 0 0 0.4228 0.7199 0.8123 O 0 0 0 0 0 0 -0.0449 1.6682 -1.1684 N 0 0 0 0 0 0 1.2472 2.1713 -1.3201 N 0 0 0 0 0 0 -10.2262 7.4582 2.6632 H 0 0 0 0 0 0 -11.6177 6.4115 2.9184 H 0 0 0 0 0 0 -10.0333 5.7071 2.6676 H 0 0 0 0 0 0 -11.3778 5.5198 0.5906 H 0 0 0 0 0 0 -12.2408 7.5139 -0.5974 H 0 0 0 0 0 0 -12.9302 7.4051 1.0146 H 0 0 0 0 0 0 -11.6429 8.5614 0.6857 H 0 0 0 0 0 0 -9.1745 7.6144 0.2918 H 0 0 0 0 0 0 -9.9315 6.7860 -1.0395 H 0 0 0 0 0 0 -9.1523 4.5841 -0.1404 H 0 0 0 0 0 0 -8.3016 5.4386 1.1557 H 0 0 0 0 0 0 -5.5350 6.0411 -2.2963 H 0 0 0 0 0 0 -3.6239 4.4808 -2.5385 H 0 0 0 0 0 0 -5.4192 1.8614 0.3918 H 0 0 0 0 0 0 -7.2958 3.3986 0.6362 H 0 0 0 0 0 0 -3.3096 1.7521 0.7314 H 0 0 0 0 0 0 -1.5528 -1.2767 1.3034 H 0 0 0 0 0 0 -1.6650 0.2375 2.1521 H 0 0 0 0 0 0 -3.6657 0.3489 3.5898 H 0 0 0 0 0 0 -3.6494 -1.9788 -0.9765 H 0 0 0 0 0 0 -5.7226 -2.9799 -1.8820 H 0 0 0 0 0 0 -7.8393 -2.8863 -0.5787 H 0 0 0 0 0 0 -7.8762 -1.7772 1.6507 H 0 0 0 0 0 0 -0.7458 1.8537 -1.8841 H 0 0 0 0 0 0 1.2593 3.1488 -1.0356 H 0 0 0 0 0 0 1.8521 1.6610 -0.6750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02418661 > 16_R_15_29_18_17 > -11.6688 > 9.65792e-05 > 1 > 16_R_15_29_18_17 > 16_R_15_29_18_17 > ZINC02418661-743 $$$$ ZINC02420872 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.9613 -1.0283 7.1948 C 0 0 0 0 0 0 6.5180 -0.5186 7.2299 C 0 0 0 0 0 0 6.3731 0.5352 6.2938 O 0 0 0 0 0 0 5.1760 1.1374 6.1555 C 0 0 0 0 0 0 4.1773 0.8203 6.8036 O 0 0 0 0 0 0 5.1851 2.2260 5.1348 C 0 0 0 0 0 0 3.9969 2.9505 4.8864 C 0 0 0 0 0 0 3.9718 3.9822 3.9279 C 0 0 0 0 0 0 5.1315 4.3008 3.1963 C 0 0 0 0 0 0 6.3249 3.5903 3.4451 C 0 0 0 0 0 0 6.3518 2.5592 4.4048 C 0 0 0 0 0 0 5.0824 5.3030 2.2613 O 0 0 0 0 0 0 5.5165 4.9917 1.0004 C 0 0 0 0 0 0 6.6739 5.5079 0.3470 C 0 0 0 0 0 0 6.8345 5.0002 -0.8660 N 0 0 0 0 0 0 5.7903 4.1610 -1.0133 N 0 0 0 0 0 0 5.6385 3.6439 -1.8688 H 0 0 0 0 0 0 4.9685 4.1277 0.0908 C 0 0 0 0 0 0 3.7700 3.2914 0.1329 C 0 0 0 0 0 0 3.8221 1.9695 -0.3600 C 0 0 0 0 0 0 2.6836 1.1408 -0.3403 C 0 0 0 0 0 0 1.4567 1.6252 0.1737 C 0 0 0 0 0 0 1.4035 2.9449 0.6624 C 0 0 0 0 0 0 2.5423 3.7729 0.6500 C 0 0 0 0 0 0 2.4279 5.0428 1.1408 O 0 0 0 0 0 0 0.2943 0.8883 0.2329 O 0 0 0 0 0 0 0.3248 -0.4590 -0.2370 C 0 0 0 0 0 0 -1.0559 -1.0996 -0.0699 C 0 0 0 0 0 0 -1.2643 -2.2387 -0.4863 O 0 0 0 0 0 0 -2.0010 -0.3730 0.5411 N 0 0 0 0 0 0 -3.2815 -0.8858 0.7475 N 0 0 0 0 0 0 7.6695 6.4998 0.8654 C 0 0 0 0 0 0 8.1024 -1.8414 7.9068 H 0 0 0 0 0 0 8.2210 -1.4022 6.2041 H 0 0 0 0 0 0 8.6635 -0.2344 7.4501 H 0 0 0 0 0 0 6.2686 -0.1621 8.2306 H 0 0 0 0 0 0 5.8268 -1.3273 6.9874 H 0 0 0 0 0 0 3.0940 2.7164 5.4332 H 0 0 0 0 0 0 3.0547 4.5249 3.7490 H 0 0 0 0 0 0 7.2226 3.8329 2.8955 H 0 0 0 0 0 0 7.2788 2.0295 4.5708 H 0 0 0 0 0 0 4.7509 1.5754 -0.7452 H 0 0 0 0 0 0 2.7816 0.1364 -0.7235 H 0 0 0 0 0 0 0.4750 3.3295 1.0580 H 0 0 0 0 0 0 3.2764 5.4436 1.2940 H 0 0 0 0 0 0 0.5962 -0.4928 -1.2931 H 0 0 0 0 0 0 1.0484 -1.0487 0.3276 H 0 0 0 0 0 0 -1.7723 0.5561 0.8709 H 0 0 0 0 0 0 -3.8764 -0.6174 -0.0342 H 0 0 0 0 0 0 -3.2114 -1.9042 0.7319 H 0 0 0 0 0 0 7.6592 7.4104 0.2670 H 0 0 0 0 0 0 7.4495 6.7751 1.8968 H 0 0 0 0 0 0 8.6792 6.0909 0.8372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02420872 > 17.3209 > 7.62317e-05 > 1 > ZINC02420872-744 $$$$ ZINC02427690 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.8000 -0.9004 1.3048 C 0 0 0 0 0 0 1.9843 -0.1489 0.2514 C 0 0 0 0 0 0 1.7790 1.1791 0.7102 O 0 0 0 0 0 0 1.0446 2.0387 -0.0773 C 0 0 0 0 0 0 0.5034 1.6986 -1.3419 C 0 0 0 0 0 0 -0.2360 2.6452 -2.0767 C 0 0 0 0 0 0 -0.4399 3.9388 -1.5610 C 0 0 0 0 0 0 0.0968 4.2946 -0.3050 C 0 0 0 0 0 0 0.8316 3.3370 0.4266 C 0 0 0 0 0 0 -0.0959 5.6343 0.2501 C 0 0 0 0 0 0 -0.3454 5.8632 1.5478 N 0 0 0 0 0 0 -0.4574 7.2405 1.7029 N 0 0 0 0 0 0 -0.2581 7.7609 0.4916 C 0 0 0 0 0 0 -0.0348 6.8028 -0.4169 N 0 0 0 0 0 0 0.2587 7.0105 -1.7862 N 0 0 0 0 0 0 -0.2673 9.4760 0.0812 S 0 0 0 0 0 0 -0.3698 10.1642 1.7709 C 0 0 0 0 0 0 -0.3735 11.6910 1.8319 C 0 0 0 0 0 0 -0.0353 12.2497 2.8721 O 0 0 0 0 0 0 -0.7568 12.3299 0.7137 N 0 0 0 0 0 0 -0.8397 13.7256 0.4456 C 0 0 0 0 0 0 -1.0727 14.6690 1.4757 C 0 0 0 0 0 0 -1.1858 16.0395 1.1821 C 0 0 0 0 0 0 -1.0786 16.4870 -0.1456 C 0 0 0 0 0 0 -0.8589 15.5632 -1.1859 C 0 0 0 0 0 0 -0.7387 14.1765 -0.8991 C 0 0 0 0 0 0 -0.5122 13.2780 -1.9720 C 0 0 0 0 0 0 -0.4144 13.7486 -3.2958 C 0 0 0 0 0 0 -0.5391 15.1228 -3.5675 C 0 0 0 0 0 0 -0.7597 16.0282 -2.5139 C 0 0 0 0 0 0 3.7651 -0.4199 1.4661 H 0 0 0 0 0 0 2.2745 -0.9244 2.2597 H 0 0 0 0 0 0 2.9839 -1.9296 0.9966 H 0 0 0 0 0 0 1.0281 -0.6523 0.1003 H 0 0 0 0 0 0 2.5244 -0.1453 -0.6966 H 0 0 0 0 0 0 0.6389 0.7169 -1.7693 H 0 0 0 0 0 0 -0.6503 2.3763 -3.0376 H 0 0 0 0 0 0 -1.0171 4.6541 -2.1290 H 0 0 0 0 0 0 1.2389 3.6007 1.3925 H 0 0 0 0 0 0 0.2245 8.0095 -1.9398 H 0 0 0 0 0 0 1.2151 6.7177 -1.9295 H 0 0 0 0 0 0 -1.2766 9.8029 2.2570 H 0 0 0 0 0 0 0.4738 9.7972 2.3573 H 0 0 0 0 0 0 -0.9212 11.7194 -0.0714 H 0 0 0 0 0 0 -1.1775 14.3590 2.5048 H 0 0 0 0 0 0 -1.3597 16.7470 1.9796 H 0 0 0 0 0 0 -1.1688 17.5420 -0.3602 H 0 0 0 0 0 0 -0.4011 12.2183 -1.8042 H 0 0 0 0 0 0 -0.2402 13.0539 -4.1047 H 0 0 0 0 0 0 -0.4629 15.4837 -4.5831 H 0 0 0 0 0 0 -0.8518 17.0826 -2.7303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02427690 > 20.4153 > 0.000101924 > 1 > ZINC02427690-745 $$$$ ZINC02427814 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.3508 -5.8750 0.5222 C 0 0 0 0 0 0 -2.0846 -5.0447 0.5646 C 0 0 0 0 0 0 -1.2366 -5.0049 -0.5602 C 0 0 0 0 0 0 -0.0568 -4.2373 -0.5295 C 0 0 0 0 0 0 0.2765 -3.4956 0.6212 C 0 0 0 0 0 0 -0.5676 -3.5414 1.7493 C 0 0 0 0 0 0 -1.7468 -4.3115 1.7209 C 0 0 0 0 0 0 1.5059 -2.7132 0.6482 C 0 0 0 0 0 0 2.7783 -3.2254 0.7279 C 0 0 0 0 0 0 4.0420 -2.0365 0.7517 S 0 0 0 0 0 0 2.8598 -0.7452 0.6352 C 0 0 0 0 0 0 1.5257 -1.2542 0.5808 C 0 0 0 0 0 0 0.5542 -0.2238 0.4698 C 0 0 0 0 0 0 0.9021 1.0739 0.4257 N 0 0 0 0 0 0 2.1907 1.3847 0.4966 C 0 0 0 0 0 0 3.2307 0.5643 0.5974 N 0 0 0 0 0 0 -1.1783 -0.5030 0.3500 S 0 0 0 0 0 0 -1.4013 -1.0070 -1.3851 C 0 0 0 0 0 0 -2.6650 -1.8214 -1.6616 C 0 0 0 0 0 0 -2.8389 -2.2784 -2.7892 O 0 0 0 0 0 0 -3.5084 -1.9870 -0.6283 N 0 0 0 0 0 0 -4.7304 -2.7052 -0.5433 C 0 0 0 0 0 0 -5.4545 -3.1710 -1.6664 C 0 0 0 0 0 0 -6.6581 -3.8823 -1.4925 C 0 0 0 0 0 0 -7.1557 -4.1452 -0.1957 C 0 0 0 0 0 0 -6.4478 -3.6536 0.9207 C 0 0 0 0 0 0 -5.2461 -2.9401 0.7483 C 0 0 0 0 0 0 -8.4398 -4.8949 0.0077 C 0 0 0 0 0 0 -9.1608 -4.7023 0.9790 O 0 0 0 0 0 0 -8.7155 -5.8380 -0.8836 N 0 0 0 0 0 0 -3.1065 -6.9372 0.5220 H 0 0 0 0 0 0 -3.9909 -5.6709 1.3808 H 0 0 0 0 0 0 -3.9202 -5.6520 -0.3807 H 0 0 0 0 0 0 -1.4903 -5.5595 -1.4524 H 0 0 0 0 0 0 0.5875 -4.2137 -1.3964 H 0 0 0 0 0 0 -0.3122 -2.9846 2.6391 H 0 0 0 0 0 0 -2.3871 -4.3380 2.5907 H 0 0 0 0 0 0 3.0466 -4.2708 0.7858 H 0 0 0 0 0 0 2.4238 2.4389 0.4609 H 0 0 0 0 0 0 -1.4022 -0.1172 -2.0144 H 0 0 0 0 0 0 -0.5439 -1.6066 -1.6902 H 0 0 0 0 0 0 -3.1635 -1.5872 0.2331 H 0 0 0 0 0 0 -5.1129 -2.9867 -2.6736 H 0 0 0 0 0 0 -7.1992 -4.2089 -2.3678 H 0 0 0 0 0 0 -6.8309 -3.8272 1.9168 H 0 0 0 0 0 0 -4.7186 -2.5834 1.6211 H 0 0 0 0 0 0 -8.0746 -6.0160 -1.6376 H 0 0 0 0 0 0 -9.5567 -6.3753 -0.7546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02427814 > -75.6707 > 0.000140824 > 1 > ZINC02427814-746 $$$$ ZINC02428379 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.3471 -3.4748 12.9542 C 0 0 0 0 0 0 -6.9429 -3.1938 13.4962 C 0 0 0 0 0 0 -6.2344 -2.3931 12.5633 O 0 0 0 0 0 0 -4.9674 -2.0199 12.8330 C 0 0 0 0 0 0 -4.3818 -2.3446 13.8679 O 0 0 0 0 0 0 -4.3619 -1.1799 11.7509 C 0 0 0 0 0 0 -5.0972 -0.8624 10.5911 C 0 0 0 0 0 0 -4.6028 -0.1122 9.5900 N 0 0 0 0 0 0 -3.3627 0.3235 9.7498 C 0 0 0 0 0 0 -2.5645 0.0974 10.7813 N 0 0 0 0 0 0 -3.0550 -0.6462 11.7778 C 0 0 0 0 0 0 -2.1887 -0.8225 12.7791 N 0 0 0 0 0 0 -2.6554 1.2934 8.4512 S 0 0 0 0 0 0 -4.1421 1.6929 7.4946 C 0 0 0 0 0 0 -3.7815 2.6876 6.4228 C 0 0 0 0 0 0 -3.8479 3.9705 6.7663 N 0 0 0 0 0 0 -3.4775 4.7550 5.7799 C 0 0 0 0 0 0 -3.0717 4.4317 4.5718 N 0 0 0 0 0 0 -3.0635 3.1181 4.3905 C 0 0 0 0 0 0 -3.4038 2.1807 5.2533 N 0 0 0 0 0 0 -2.6636 2.6234 3.1756 N 0 0 0 0 0 0 -2.0392 3.1216 2.0920 C 0 0 0 0 0 0 -2.3112 4.4106 1.5823 C 0 0 0 0 0 0 -1.6398 4.8773 0.4377 C 0 0 0 0 0 0 -0.6995 4.0544 -0.2079 C 0 0 0 0 0 0 -0.4348 2.7632 0.2877 C 0 0 0 0 0 0 -1.1061 2.2833 1.4405 C 0 0 0 0 0 0 -0.9107 1.0253 1.9780 O 0 0 0 0 0 0 0.0613 0.1822 1.3787 C 0 0 0 0 0 0 -3.5200 6.0847 6.0520 N 0 0 0 0 0 0 -8.9154 -4.0897 13.6522 H 0 0 0 0 0 0 -8.9002 -2.5484 12.7982 H 0 0 0 0 0 0 -8.3016 -4.0049 12.0027 H 0 0 0 0 0 0 -6.4084 -4.1305 13.6617 H 0 0 0 0 0 0 -7.0056 -2.6774 14.4553 H 0 0 0 0 0 0 -6.1097 -1.2064 10.4390 H 0 0 0 0 0 0 -1.2636 -0.4254 12.7304 H 0 0 0 0 0 0 -2.4332 -1.3780 13.5891 H 0 0 0 0 0 0 -4.9034 2.1177 8.1497 H 0 0 0 0 0 0 -4.5553 0.7868 7.0505 H 0 0 0 0 0 0 -2.5453 1.6235 3.2273 H 0 0 0 0 0 0 -3.0362 5.0498 2.0643 H 0 0 0 0 0 0 -1.8498 5.8661 0.0572 H 0 0 0 0 0 0 -0.1837 4.4119 -1.0874 H 0 0 0 0 0 0 0.2868 2.1582 -0.2381 H 0 0 0 0 0 0 0.1135 -0.7555 1.9318 H 0 0 0 0 0 0 1.0532 0.6354 1.4049 H 0 0 0 0 0 0 -0.2009 -0.0580 0.3475 H 0 0 0 0 0 0 -3.5550 6.3309 7.0264 H 0 0 0 0 0 0 -2.9949 6.6743 5.4289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02428379 > -346.616 > 9.01344e-05 > 1 > ZINC02428379-747 $$$$ ZINC02433576 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.6331 2.6948 -1.7958 C 0 0 0 0 0 0 4.4514 1.8325 -1.3653 C 0 0 0 0 0 0 3.2549 2.3794 -1.0962 C 0 0 0 0 0 0 2.1647 1.5475 -0.6533 C 0 0 0 0 0 0 2.3461 0.2186 -0.4683 C 0 0 0 0 0 0 3.6429 -0.4061 -0.7958 C 0 0 0 0 0 0 3.8286 -1.6208 -0.6908 O 0 0 0 0 0 0 4.6401 0.4284 -1.2342 N 0 0 0 0 0 0 5.9442 -0.1729 -1.5856 C 0 0 0 0 0 0 6.8410 -0.3466 -0.3463 C 0 0 0 0 0 0 8.1897 -0.9367 -0.7062 C 0 0 0 0 0 0 8.3533 -2.3375 -0.7718 C 0 0 0 0 0 0 9.6058 -2.8894 -1.1071 C 0 0 0 0 0 0 10.6934 -2.0394 -1.3785 C 0 0 0 0 0 0 10.5261 -0.6439 -1.3403 C 0 0 0 0 0 0 9.2806 -0.0887 -0.9940 C 0 0 0 0 0 0 11.5779 0.1547 -1.6756 O 0 0 0 0 0 0 11.9275 -2.5487 -1.6525 O 0 0 0 0 0 0 1.2114 -0.6804 0.0270 C 0 0 2 0 0 0 1.0556 -1.4075 -0.7683 H 0 0 0 0 0 0 -0.0893 0.0969 0.1314 C 0 0 0 0 0 0 -0.1527 1.4276 -0.0906 C 0 0 0 0 0 0 0.9561 2.1630 -0.4259 O 0 0 0 0 0 0 -1.2883 2.2108 -0.0115 N 0 0 0 0 0 0 -1.2551 -0.6599 0.4646 C 0 0 0 0 0 0 -2.2287 -1.2295 0.7282 N 0 0 0 0 0 0 1.5303 -1.3979 1.3420 C 0 0 0 0 0 0 1.9513 -0.6305 2.4527 C 0 0 0 0 0 0 2.2571 -1.2498 3.6791 C 0 0 0 0 0 0 2.1411 -2.6456 3.8086 C 0 0 0 0 0 0 1.7154 -3.4176 2.7116 C 0 0 0 0 0 0 1.4073 -2.8046 1.4814 C 0 0 0 0 0 0 0.8700 -3.8080 0.1807 Cl 0 0 0 0 0 0 5.4360 3.7482 -1.5930 H 0 0 0 0 0 0 6.5483 2.4414 -1.2612 H 0 0 0 0 0 0 5.8098 2.5965 -2.8675 H 0 0 0 0 0 0 3.1039 3.4459 -1.1889 H 0 0 0 0 0 0 5.7994 -1.1447 -2.0618 H 0 0 0 0 0 0 6.4641 0.3994 -2.3516 H 0 0 0 0 0 0 6.9910 0.6090 0.1571 H 0 0 0 0 0 0 6.3566 -0.9985 0.3826 H 0 0 0 0 0 0 7.5201 -2.9936 -0.5614 H 0 0 0 0 0 0 9.7339 -3.9613 -1.1432 H 0 0 0 0 0 0 9.1636 0.9847 -0.9656 H 0 0 0 0 0 0 12.1074 -0.2724 -2.3333 H 0 0 0 0 0 0 12.5973 -2.0222 -1.2414 H 0 0 0 0 0 0 -2.2019 1.8430 0.2240 H 0 0 0 0 0 0 -1.2529 3.2043 -0.1953 H 0 0 0 0 0 0 2.0414 0.4431 2.3679 H 0 0 0 0 0 0 2.5796 -0.6540 4.5212 H 0 0 0 0 0 0 2.3742 -3.1249 4.7483 H 0 0 0 0 0 0 1.6204 -4.4889 2.8115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 M END > ZINC02433576 > 19_S_27_5_21_20 > 39.4858 > 7.33712e-05 > 1 > 19_S_27_5_21_20 > 19_S_27_5_21_20 > ZINC02433576-748 $$$$ ZINC02433578 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.8482 2.6547 4.7117 C 0 0 0 0 0 0 -5.0300 2.4444 3.4420 C 0 0 0 0 0 0 -5.4347 2.9465 2.2640 C 0 0 0 0 0 0 -4.6502 2.7216 1.0761 C 0 0 0 0 0 0 -3.5047 2.0023 1.1356 C 0 0 0 0 0 0 -3.0794 1.3888 2.4090 C 0 0 0 0 0 0 -2.1004 0.6423 2.4813 O 0 0 0 0 0 0 -3.8328 1.6795 3.5181 N 0 0 0 0 0 0 -3.3773 1.1561 4.8232 C 0 0 0 0 0 0 -3.8634 -0.2852 5.0635 C 0 0 0 0 0 0 -3.4232 -0.8079 6.4162 C 0 0 0 0 0 0 -2.1642 -1.4310 6.5575 C 0 0 0 0 0 0 -1.7516 -1.9169 7.8143 C 0 0 0 0 0 0 -2.5980 -1.7774 8.9293 C 0 0 0 0 0 0 -3.8406 -1.1331 8.7966 C 0 0 0 0 0 0 -4.2619 -0.6575 7.5413 C 0 0 0 0 0 0 -4.6089 -0.9501 9.9068 O 0 0 0 0 0 0 -2.2447 -2.2862 10.1433 O 0 0 0 0 0 0 -2.6479 1.7613 -0.1090 C 0 0 1 0 0 0 -2.6400 0.6809 -0.2431 H 0 0 0 0 0 0 -3.3232 2.3210 -1.3490 C 0 0 0 0 0 0 -4.4800 3.0154 -1.2876 C 0 0 0 0 0 0 -5.1196 3.2606 -0.0987 O 0 0 0 0 0 0 -5.1571 3.5615 -2.3612 N 0 0 0 0 0 0 -2.6753 2.0607 -2.5961 C 0 0 0 0 0 0 -2.1909 1.8725 -3.6314 N 0 0 0 0 0 0 -1.2146 2.2849 0.0226 C 0 0 0 0 0 0 -1.0137 3.6360 0.3882 C 0 0 0 0 0 0 0.2865 4.1582 0.5217 C 0 0 0 0 0 0 1.4014 3.3336 0.2866 C 0 0 0 0 0 0 1.2123 1.9895 -0.0852 C 0 0 0 0 0 0 -0.0859 1.4602 -0.2211 C 0 0 0 0 0 0 -0.2483 -0.1922 -0.7014 Cl 0 0 0 0 0 0 -6.8487 3.0158 4.4705 H 0 0 0 0 0 0 -5.9786 1.7341 5.2796 H 0 0 0 0 0 0 -5.3776 3.4018 5.3518 H 0 0 0 0 0 0 -6.3476 3.5216 2.1953 H 0 0 0 0 0 0 -2.2870 1.1798 4.8796 H 0 0 0 0 0 0 -3.6809 1.8005 5.6462 H 0 0 0 0 0 0 -4.9499 -0.3430 4.9938 H 0 0 0 0 0 0 -3.4768 -0.9492 4.2887 H 0 0 0 0 0 0 -1.5124 -1.5424 5.7022 H 0 0 0 0 0 0 -0.7943 -2.4063 7.9187 H 0 0 0 0 0 0 -5.2195 -0.1661 7.4501 H 0 0 0 0 0 0 -4.0539 -0.8343 10.6643 H 0 0 0 0 0 0 -2.9973 -2.6708 10.5685 H 0 0 0 0 0 0 -4.8352 3.4852 -3.3183 H 0 0 0 0 0 0 -6.0210 4.0702 -2.2315 H 0 0 0 0 0 0 -1.8616 4.2814 0.5686 H 0 0 0 0 0 0 0.4288 5.1918 0.8035 H 0 0 0 0 0 0 2.4012 3.7304 0.3874 H 0 0 0 0 0 0 2.0677 1.3568 -0.2715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 M END > ZINC02433578 > 19_R_27_5_21_20 > 39.5044 > 5.24624e-05 > 1 > 19_R_27_5_21_20 > 19_R_27_5_21_20 > ZINC02433578-749 $$$$ ZINC02437870 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.4058 3.4939 0.4354 C 0 0 0 0 0 0 3.4544 2.1905 0.9631 C 0 0 0 0 0 0 2.3482 1.3307 0.8204 C 0 0 0 0 0 0 1.1815 1.7589 0.1498 C 0 0 0 0 0 0 1.1441 3.0717 -0.3747 C 0 0 0 0 0 0 2.2490 3.9339 -0.2338 C 0 0 0 0 0 0 0.0140 0.8169 0.0200 C 0 0 2 0 0 0 0.2866 -0.1860 0.3479 H 0 0 0 0 0 0 -0.9840 0.9006 -1.1109 C 0 0 0 0 0 0 -1.3983 1.2893 0.2982 C 0 0 1 0 0 0 -1.5368 2.3511 0.4910 H 0 0 0 0 0 0 -2.2989 0.3513 1.0307 C 0 0 0 0 0 0 -2.2826 -0.8655 0.8473 O 0 0 0 0 0 0 -3.1194 0.9509 1.9068 N 0 0 0 0 0 0 -4.0202 0.2883 2.6740 N 0 0 0 0 0 0 -4.7251 0.9801 3.4944 C 0 0 0 0 0 0 -5.7132 0.3821 4.3562 C 0 0 0 0 0 0 -6.5385 0.9383 5.2936 C 0 0 0 0 0 0 -7.3018 -0.1342 5.8351 C 0 0 0 0 0 0 -6.8925 -1.2699 5.1911 C 0 0 0 0 0 0 -5.9214 -0.9631 4.2866 O 0 0 0 0 0 0 -7.2924 -2.6723 5.2998 C 0 0 0 0 0 0 -8.2435 -3.0755 6.2672 C 0 0 0 0 0 0 -8.6321 -4.4258 6.3715 C 0 0 0 0 0 0 -8.0729 -5.3811 5.5048 C 0 0 0 0 0 0 -7.1248 -5.0002 4.5382 C 0 0 0 0 0 0 -6.7371 -3.6492 4.4384 C 0 0 0 0 0 0 -8.5661 -7.0944 5.6627 S 0 0 0 0 0 0 -10.0249 -7.1765 5.8122 O 0 0 0 0 0 0 -7.8548 -7.8952 4.6575 O 0 0 0 0 0 0 -7.9013 -7.5337 7.1632 N 0 0 0 0 0 0 4.2547 4.1536 0.5426 H 0 0 0 0 0 0 4.3411 1.8481 1.4768 H 0 0 0 0 0 0 2.4015 0.3325 1.2313 H 0 0 0 0 0 0 0.2677 3.4321 -0.8917 H 0 0 0 0 0 0 2.2096 4.9336 -0.6415 H 0 0 0 0 0 0 -0.8926 1.7000 -1.8417 H 0 0 0 0 0 0 -1.3679 -0.0379 -1.5083 H 0 0 0 0 0 0 -3.0780 1.9510 2.0238 H 0 0 0 0 0 0 -4.6006 2.0611 3.5730 H 0 0 0 0 0 0 -6.5880 1.9843 5.5581 H 0 0 0 0 0 0 -8.0605 -0.0853 6.6008 H 0 0 0 0 0 0 -8.6859 -2.3553 6.9401 H 0 0 0 0 0 0 -9.3573 -4.7419 7.1076 H 0 0 0 0 0 0 -6.7012 -5.7428 3.8774 H 0 0 0 0 0 0 -6.0085 -3.3713 3.6883 H 0 0 0 0 0 0 -6.8924 -7.6064 7.0567 H 0 0 0 0 0 0 -8.2993 -8.4305 7.4308 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02437870 > 7_R_4_10_9_8 > 10_R_12_7_9_11 > -5.02999 > 8.698e-05 > 1 > 7_R_4_10_9_8 > 10_R_12_7_9_11 > 7_R_4_10_9_8 > 10_R_12_7_9_11 > ZINC02437870-750 $$$$ ZINC02438873 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.7110 10.5471 -5.5296 C 0 0 0 0 0 0 -1.5434 9.1850 -5.8297 C 0 0 0 0 0 0 -1.3294 8.2625 -4.7893 C 0 0 0 0 0 0 -1.2790 8.6768 -3.4417 C 0 0 0 0 0 0 -1.4504 10.0664 -3.1356 C 0 0 0 0 0 0 -1.6636 10.9772 -4.1910 C 0 0 0 0 0 0 -1.4139 10.5343 -1.8622 N 0 0 0 0 0 0 -1.2207 9.6345 -0.8864 C 0 0 0 0 0 0 -1.1431 9.8411 0.5232 C 0 0 0 0 0 0 -0.9326 8.5759 1.0227 C 0 0 0 0 0 0 -0.8478 7.6118 0.0109 N 0 0 0 0 0 0 -1.0418 8.2651 -1.2121 C 0 0 0 0 0 0 -1.0679 7.7497 -2.4765 N 0 0 0 0 0 0 -0.6278 6.2803 0.3810 N 0 0 0 0 0 0 -0.1732 5.4397 -0.4546 C 0 0 0 0 0 0 0.0569 4.0094 -0.1622 C 0 0 0 0 0 0 -0.2414 3.4556 1.1046 C 0 0 0 0 0 0 -0.0134 2.0888 1.3594 C 0 0 0 0 0 0 0.5150 1.2615 0.3505 C 0 0 0 0 0 0 0.8144 1.8046 -0.9139 C 0 0 0 0 0 0 0.5859 3.1701 -1.1669 C 0 0 0 0 0 0 1.3264 1.0170 -1.9017 O 0 0 0 0 0 0 -0.7997 8.2295 2.3710 N 0 0 0 0 0 0 -1.2808 11.1446 1.2182 C 0 0 0 0 0 0 -2.0390 12.0308 0.8276 O 0 0 0 0 0 0 -0.4936 11.3091 2.2902 N 0 0 0 0 0 0 -0.4216 12.5037 3.1216 C 0 0 0 0 0 0 0.5812 13.5140 2.5282 C 0 0 0 0 0 0 0.7349 14.7499 3.4293 C 0 0 0 0 0 0 1.1336 14.3536 4.8597 C 0 0 0 0 0 0 0.1314 13.3520 5.4550 C 0 0 0 0 0 0 -0.0198 12.1134 4.5571 C 0 0 0 0 0 0 -1.8768 11.2632 -6.3215 H 0 0 0 0 0 0 -1.5792 8.8459 -6.8550 H 0 0 0 0 0 0 -1.2018 7.2166 -5.0255 H 0 0 0 0 0 0 -1.7946 12.0249 -3.9626 H 0 0 0 0 0 0 0.0933 5.7479 -1.4681 H 0 0 0 0 0 0 -0.6492 4.0793 1.8879 H 0 0 0 0 0 0 -0.2453 1.6755 2.3303 H 0 0 0 0 0 0 0.6850 0.2153 0.5583 H 0 0 0 0 0 0 0.8203 3.5703 -2.1432 H 0 0 0 0 0 0 1.4434 0.1137 -1.6509 H 0 0 0 0 0 0 -0.7513 7.2345 2.5537 H 0 0 0 0 0 0 -1.1960 8.7692 3.1272 H 0 0 0 0 0 0 0.0931 10.5209 2.5244 H 0 0 0 0 0 0 -1.4088 12.9707 3.1587 H 0 0 0 0 0 0 1.5544 13.0397 2.3949 H 0 0 0 0 0 0 0.2521 13.8262 1.5356 H 0 0 0 0 0 0 -0.2055 15.3027 3.4505 H 0 0 0 0 0 0 1.4792 15.4263 3.0078 H 0 0 0 0 0 0 1.1910 15.2424 5.4895 H 0 0 0 0 0 0 2.1328 13.9156 4.8543 H 0 0 0 0 0 0 -0.8393 13.8350 5.5770 H 0 0 0 0 0 0 0.4532 13.0517 6.4528 H 0 0 0 0 0 0 -0.7659 11.4424 4.9850 H 0 0 0 0 0 0 0.9223 11.5633 4.5447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02438873 > 61.4062 > 7.49631e-05 > 1 > ZINC02438873-751 $$$$ ZINC02439307 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.9263 2.8199 -4.7228 C 0 0 0 0 0 0 -2.2263 2.3744 -3.4434 C 0 0 0 0 0 0 -2.5774 2.8780 -2.2488 C 0 0 0 0 0 0 -1.8691 2.4746 -1.0603 C 0 0 0 0 0 0 -0.8255 1.6163 -1.1422 C 0 0 0 0 0 0 -0.4643 1.0064 -2.4361 C 0 0 0 0 0 0 0.4217 0.1534 -2.5323 O 0 0 0 0 0 0 -1.1749 1.4198 -3.5349 N 0 0 0 0 0 0 -0.8317 0.8291 -4.8460 C 0 0 0 0 0 0 0.3394 1.5736 -5.5125 C 0 0 0 0 0 0 0.6795 0.9881 -6.8683 C 0 0 0 0 0 0 1.5903 -0.0862 -6.9658 C 0 0 0 0 0 0 1.9080 -0.6334 -8.2250 C 0 0 0 0 0 0 1.3126 -0.1067 -9.3856 C 0 0 0 0 0 0 0.3847 0.9452 -9.2886 C 0 0 0 0 0 0 0.0741 1.5027 -8.0348 C 0 0 0 0 0 0 -0.2284 1.3886 -10.4217 O 0 0 0 0 0 0 1.6437 -0.5827 -10.6191 O 0 0 0 0 0 0 -0.0245 1.2171 0.0961 C 0 0 2 0 0 0 -0.0359 0.1272 0.1504 H 0 0 0 0 0 0 -0.7055 1.7139 1.3591 C 0 0 0 0 0 0 -1.7624 2.5544 1.3221 C 0 0 0 0 0 0 -2.2929 3.0013 0.1377 O 0 0 0 0 0 0 -2.4335 3.0655 2.4165 N 0 0 0 0 0 0 -0.1781 1.2257 2.5940 C 0 0 0 0 0 0 0.2014 0.8385 3.6179 N 0 0 0 0 0 0 1.4245 1.6894 0.0345 C 0 0 0 0 0 0 1.7225 3.0681 0.0035 C 0 0 0 0 0 0 3.0606 3.4984 -0.0517 C 0 0 0 0 0 0 4.1073 2.5568 -0.0774 C 0 0 0 0 0 0 3.8227 1.1689 -0.0496 C 0 0 0 0 0 0 2.4782 0.7514 0.0064 C 0 0 0 0 0 0 4.7811 0.1796 -0.0740 O 0 0 0 0 0 0 6.1452 0.5692 -0.1263 C 0 0 0 0 0 0 -3.5044 3.7285 -4.5498 H 0 0 0 0 0 0 -2.2219 3.0472 -5.5226 H 0 0 0 0 0 0 -3.6201 2.0526 -5.0682 H 0 0 0 0 0 0 -3.3724 3.6064 -2.1705 H 0 0 0 0 0 0 -0.5679 -0.2244 -4.7330 H 0 0 0 0 0 0 -1.6886 0.7952 -5.5160 H 0 0 0 0 0 0 0.1057 2.6324 -5.6281 H 0 0 0 0 0 0 1.2262 1.5282 -4.8779 H 0 0 0 0 0 0 2.0518 -0.4914 -6.0759 H 0 0 0 0 0 0 2.6158 -1.4459 -8.3000 H 0 0 0 0 0 0 -0.6383 2.3122 -7.9716 H 0 0 0 0 0 0 -0.3407 0.6700 -11.0269 H 0 0 0 0 0 0 1.6980 0.1288 -11.2401 H 0 0 0 0 0 0 -3.2127 3.6994 2.3032 H 0 0 0 0 0 0 -2.1752 2.8576 3.3732 H 0 0 0 0 0 0 0.9269 3.7998 0.0226 H 0 0 0 0 0 0 3.2867 4.5544 -0.0738 H 0 0 0 0 0 0 5.1205 2.9248 -0.1195 H 0 0 0 0 0 0 2.2624 -0.3073 0.0185 H 0 0 0 0 0 0 6.4250 1.1582 0.7482 H 0 0 0 0 0 0 6.7731 -0.3215 -0.1380 H 0 0 0 0 0 0 6.3627 1.1378 -1.0314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02439307 > 19_S_5_21_27_20 > 39.7079 > 4.36814e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02439307-752 $$$$ ZINC02439308 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.4669 5.5390 1.0403 C 0 0 0 0 0 0 -0.1940 6.3700 1.1610 C 0 0 0 0 0 0 -0.2335 7.7119 1.1153 C 0 0 0 0 0 0 0.9856 8.4730 1.2247 C 0 0 0 0 0 0 2.1758 7.8444 1.3697 C 0 0 0 0 0 0 2.2464 6.3713 1.3368 C 0 0 0 0 0 0 3.3218 5.7667 1.3272 O 0 0 0 0 0 0 1.0524 5.6969 1.2974 N 0 0 0 0 0 0 1.0861 4.2214 1.3750 C 0 0 0 0 0 0 1.3162 3.5790 -0.0055 C 0 0 0 0 0 0 1.3146 2.0654 0.0721 C 0 0 0 0 0 0 2.5060 1.3723 0.3776 C 0 0 0 0 0 0 2.5076 -0.0350 0.4517 C 0 0 0 0 0 0 1.3167 -0.7478 0.2220 C 0 0 0 0 0 0 0.1232 -0.0584 -0.0557 C 0 0 0 0 0 0 0.1196 1.3457 -0.1428 C 0 0 0 0 0 0 -1.0288 -0.7706 -0.2048 O 0 0 0 0 0 0 1.3038 -2.1106 0.2349 O 0 0 0 0 0 0 3.4769 8.6295 1.5286 C 0 0 1 0 0 0 4.1550 8.2893 0.7441 H 0 0 0 0 0 0 3.2458 10.1093 1.2778 C 0 0 0 0 0 0 2.0078 10.6270 1.1221 C 0 0 0 0 0 0 0.8819 9.8436 1.1707 O 0 0 0 0 0 0 1.7048 11.9571 0.9027 N 0 0 0 0 0 0 4.4157 10.9253 1.1945 C 0 0 0 0 0 0 5.3362 11.6221 1.0965 N 0 0 0 0 0 0 4.1418 8.4005 2.8819 C 0 0 0 0 0 0 3.4905 8.7944 4.0698 C 0 0 0 0 0 0 4.1097 8.5842 5.3153 C 0 0 0 0 0 0 5.3797 7.9797 5.3822 C 0 0 0 0 0 0 6.0443 7.5766 4.1975 C 0 0 0 0 0 0 5.4133 7.7934 2.9565 C 0 0 0 0 0 0 7.2845 6.9774 4.1688 O 0 0 0 0 0 0 7.9463 6.7478 5.4035 C 0 0 0 0 0 0 -1.7567 5.1386 2.0125 H 0 0 0 0 0 0 -2.2946 6.1512 0.6800 H 0 0 0 0 0 0 -1.3606 4.7144 0.3361 H 0 0 0 0 0 0 -1.1747 8.2316 1.0029 H 0 0 0 0 0 0 0.1845 3.8204 1.8344 H 0 0 0 0 0 0 1.8765 3.8987 2.0561 H 0 0 0 0 0 0 2.2702 3.9067 -0.4214 H 0 0 0 0 0 0 0.5531 3.9020 -0.7141 H 0 0 0 0 0 0 3.4234 1.9170 0.5523 H 0 0 0 0 0 0 3.4225 -0.5653 0.6715 H 0 0 0 0 0 0 -0.8025 1.8653 -0.3588 H 0 0 0 0 0 0 -1.0047 -1.5377 0.3485 H 0 0 0 0 0 0 0.7405 -2.4386 -0.4506 H 0 0 0 0 0 0 0.7471 12.2669 0.8090 H 0 0 0 0 0 0 2.4062 12.6857 0.8530 H 0 0 0 0 0 0 2.5154 9.2594 4.0302 H 0 0 0 0 0 0 3.6101 8.8877 6.2236 H 0 0 0 0 0 0 5.8227 7.8354 6.3553 H 0 0 0 0 0 0 5.9176 7.4777 2.0546 H 0 0 0 0 0 0 8.1401 7.6824 5.9315 H 0 0 0 0 0 0 7.3704 6.0807 6.0461 H 0 0 0 0 0 0 8.9081 6.2719 5.2125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02439308 > 19_R_5_21_27_20 > 39.7548 > 9.67188e-05 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02439308-753 $$$$ ZINC02441228 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.2804 0.4854 -3.6203 C 0 0 0 0 0 0 -1.2622 0.1309 -2.7775 C 0 0 0 0 0 0 -1.5941 0.8668 -1.4932 C 0 0 0 0 0 0 -2.9552 1.3853 -1.4793 N 0 0 0 0 0 0 -4.0442 0.9253 -0.8205 C 0 0 0 0 0 0 -5.1258 1.6867 -1.0141 N 0 0 0 0 0 0 -4.7329 2.7009 -1.8536 N 0 0 0 0 0 0 -3.4411 2.4815 -2.0963 C 0 0 0 0 0 0 -2.4303 3.5169 -3.1084 S 0 0 0 0 0 0 -3.7128 4.6630 -3.7280 C 0 0 0 0 0 0 -3.2098 5.7074 -4.7251 C 0 0 0 0 0 0 -3.9708 6.5999 -5.0893 O 0 0 0 0 0 0 -1.9361 5.5820 -5.1374 N 0 0 0 0 0 0 -1.1931 6.3838 -6.0440 C 0 0 0 0 0 0 0.2154 6.2984 -5.9775 C 0 0 0 0 0 0 1.0181 7.0527 -6.8562 C 0 0 0 0 0 0 0.4116 7.8863 -7.8131 C 0 0 0 0 0 0 -0.9902 7.9726 -7.9006 C 0 0 0 0 0 0 -1.7923 7.2196 -7.0198 C 0 0 0 0 0 0 1.4485 8.8445 -8.9143 S 0 0 0 0 0 0 2.5623 8.0122 -9.3862 O 0 0 0 0 0 0 0.5930 9.5838 -9.8513 O 0 0 0 0 0 0 2.1170 10.0067 -7.8719 N 0 0 0 0 0 0 -4.0794 -0.2539 0.0399 C 0 0 0 0 0 0 -3.6685 -1.5158 -0.4422 C 0 0 0 0 0 0 -3.7011 -2.6434 0.4020 C 0 0 0 0 0 0 -4.1494 -2.5154 1.7309 C 0 0 0 0 0 0 -4.5700 -1.2612 2.2141 C 0 0 0 0 0 0 -4.5369 -0.1342 1.3694 C 0 0 0 0 0 0 -0.0903 -0.0794 -4.5219 H 0 0 0 0 0 0 0.3476 1.3429 -3.4261 H 0 0 0 0 0 0 -1.8657 -0.7339 -3.0129 H 0 0 0 0 0 0 -1.4493 0.1972 -0.6454 H 0 0 0 0 0 0 -0.9051 1.6994 -1.3446 H 0 0 0 0 0 0 -4.5049 4.0901 -4.2114 H 0 0 0 0 0 0 -4.1661 5.1850 -2.8844 H 0 0 0 0 0 0 -1.4374 4.8327 -4.6789 H 0 0 0 0 0 0 0.6936 5.6606 -5.2481 H 0 0 0 0 0 0 2.0963 6.9996 -6.8089 H 0 0 0 0 0 0 -1.4460 8.6105 -8.6440 H 0 0 0 0 0 0 -2.8656 7.2930 -7.1169 H 0 0 0 0 0 0 1.3990 10.6923 -7.6492 H 0 0 0 0 0 0 2.8955 10.4501 -8.3541 H 0 0 0 0 0 0 -3.3377 -1.6237 -1.4637 H 0 0 0 0 0 0 -3.3880 -3.6082 0.0291 H 0 0 0 0 0 0 -4.1780 -3.3806 2.3780 H 0 0 0 0 0 0 -4.9223 -1.1634 3.2311 H 0 0 0 0 0 0 -4.8662 0.8271 1.7385 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02441228 > -17.8109 > 8.64076e-05 > 1 > ZINC02441228-754 $$$$ ZINC02441881 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.9009 3.6992 -0.2535 C 0 0 0 0 0 0 0.9222 2.1753 -0.2033 C 0 0 0 0 0 0 -0.2171 1.4637 -0.2129 C 0 0 0 0 0 0 -0.1680 0.0237 -0.1735 C 0 0 0 0 0 0 1.0217 -0.6209 -0.1312 C 0 0 0 0 0 0 2.2826 0.1418 -0.2012 C 0 0 0 0 0 0 3.3804 -0.4142 -0.2968 O 0 0 0 0 0 0 2.1792 1.5095 -0.1726 N 0 0 0 0 0 0 3.4285 2.2980 -0.1307 C 0 0 0 0 0 0 4.0146 2.5206 -1.5374 C 0 0 0 0 0 0 5.3009 3.3206 -1.4891 C 0 0 0 0 0 0 5.2747 4.7195 -1.6822 C 0 0 0 0 0 0 6.4703 5.4634 -1.6292 C 0 0 0 0 0 0 7.6865 4.8033 -1.3812 C 0 0 0 0 0 0 7.7203 3.4135 -1.1860 C 0 0 0 0 0 0 6.5272 2.6667 -1.2390 C 0 0 0 0 0 0 8.9277 2.8206 -0.9454 O 0 0 0 0 0 0 8.8659 5.4733 -1.3187 O 0 0 0 0 0 0 1.0995 -2.1449 -0.0533 C 0 0 2 0 0 0 1.6981 -2.4769 -0.9032 H 0 0 0 0 0 0 -0.2744 -2.7648 -0.2363 C 0 0 0 0 0 0 -1.3990 -2.0183 -0.2875 C 0 0 0 0 0 0 -1.3672 -0.6499 -0.1857 O 0 0 0 0 0 0 -2.6861 -2.4968 -0.4409 N 0 0 0 0 0 0 -0.3093 -4.1865 -0.3737 C 0 0 0 0 0 0 -0.3718 -5.3349 -0.5117 N 0 0 0 0 0 0 1.7598 -2.6394 1.2300 C 0 0 0 0 0 0 1.1687 -2.3679 2.4840 C 0 0 0 0 0 0 1.7789 -2.8236 3.6688 C 0 0 0 0 0 0 2.9822 -3.5515 3.6075 C 0 0 0 0 0 0 3.5751 -3.8243 2.3604 C 0 0 0 0 0 0 2.9663 -3.3701 1.1742 C 0 0 0 0 0 0 3.7298 -4.1058 5.0594 Cl 0 0 0 0 0 0 -0.0875 4.0620 -0.5384 H 0 0 0 0 0 0 1.1315 4.1183 0.7267 H 0 0 0 0 0 0 1.6022 4.1013 -0.9839 H 0 0 0 0 0 0 -1.1766 1.9609 -0.2450 H 0 0 0 0 0 0 3.2913 3.2507 0.3777 H 0 0 0 0 0 0 4.1694 1.7904 0.4906 H 0 0 0 0 0 0 4.2188 1.5635 -2.0199 H 0 0 0 0 0 0 3.2957 3.0317 -2.1783 H 0 0 0 0 0 0 4.3410 5.2296 -1.8703 H 0 0 0 0 0 0 6.4573 6.5333 -1.7766 H 0 0 0 0 0 0 6.5414 1.5972 -1.0869 H 0 0 0 0 0 0 8.8583 1.8861 -0.8217 H 0 0 0 0 0 0 9.5196 4.8060 -1.1427 H 0 0 0 0 0 0 -2.9090 -3.4818 -0.5142 H 0 0 0 0 0 0 -3.4790 -1.8696 -0.4550 H 0 0 0 0 0 0 0.2454 -1.8091 2.5431 H 0 0 0 0 0 0 1.3262 -2.6158 4.6271 H 0 0 0 0 0 0 4.4997 -4.3807 2.3154 H 0 0 0 0 0 0 3.4372 -3.5788 0.2242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02441881 > 19_S_5_21_27_20 > 33.9633 > 8.17667e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02441881-755 $$$$ ZINC02441883 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.4787 2.5929 -1.8685 C 0 0 0 0 0 0 -5.5762 4.1049 -1.6950 C 0 0 0 0 0 0 -6.7206 4.7606 -1.9492 C 0 0 0 0 0 0 -6.7836 6.1911 -1.7845 C 0 0 0 0 0 0 -5.6938 6.8829 -1.3765 C 0 0 0 0 0 0 -4.4079 6.1896 -1.1709 C 0 0 0 0 0 0 -3.3653 6.8033 -0.9276 O 0 0 0 0 0 0 -4.4192 4.8222 -1.2806 N 0 0 0 0 0 0 -3.1711 4.0912 -0.9767 C 0 0 0 0 0 0 -2.2346 4.0230 -2.1972 C 0 0 0 0 0 0 -0.9724 3.2411 -1.8931 C 0 0 0 0 0 0 0.1485 3.8958 -1.3379 C 0 0 0 0 0 0 1.3185 3.1685 -1.0414 C 0 0 0 0 0 0 1.3659 1.7865 -1.2992 C 0 0 0 0 0 0 0.2588 1.1362 -1.8722 C 0 0 0 0 0 0 -0.9154 1.8562 -2.1590 C 0 0 0 0 0 0 0.3551 -0.1899 -2.1705 O 0 0 0 0 0 0 2.4655 1.0514 -0.9708 O 0 0 0 0 0 0 -5.7454 8.3943 -1.1591 C 0 0 1 0 0 0 -4.9662 8.8338 -1.7843 H 0 0 0 0 0 0 -7.0607 8.9655 -1.6585 C 0 0 0 0 0 0 -8.0785 8.1764 -2.0656 C 0 0 0 0 0 0 -7.9817 6.8072 -2.0621 O 0 0 0 0 0 0 -9.3091 8.6078 -2.5226 N 0 0 0 0 0 0 -7.1544 10.3907 -1.6935 C 0 0 0 0 0 0 -7.2582 11.5427 -1.7568 N 0 0 0 0 0 0 -5.4884 8.7914 0.2913 C 0 0 0 0 0 0 -6.3834 8.3900 1.3079 C 0 0 0 0 0 0 -6.1454 8.7558 2.6470 C 0 0 0 0 0 0 -5.0123 9.5226 2.9779 C 0 0 0 0 0 0 -4.1169 9.9239 1.9687 C 0 0 0 0 0 0 -4.3536 9.5600 0.6287 C 0 0 0 0 0 0 -4.7208 9.9669 4.6186 Cl 0 0 0 0 0 0 -5.4808 2.0948 -0.8982 H 0 0 0 0 0 0 -6.3323 2.2132 -2.4313 H 0 0 0 0 0 0 -4.5864 2.2933 -2.4173 H 0 0 0 0 0 0 -7.6021 4.2248 -2.2726 H 0 0 0 0 0 0 -3.3711 3.0912 -0.5960 H 0 0 0 0 0 0 -2.6454 4.5713 -0.1486 H 0 0 0 0 0 0 -1.9554 5.0282 -2.5170 H 0 0 0 0 0 0 -2.7414 3.5674 -3.0482 H 0 0 0 0 0 0 0.1121 4.9559 -1.1290 H 0 0 0 0 0 0 2.1708 3.6672 -0.6036 H 0 0 0 0 0 0 -1.7626 1.3454 -2.5928 H 0 0 0 0 0 0 1.2390 -0.3960 -2.4381 H 0 0 0 0 0 0 2.2054 0.2010 -0.6483 H 0 0 0 0 0 0 -9.5704 9.5843 -2.5804 H 0 0 0 0 0 0 -10.0250 7.9489 -2.7976 H 0 0 0 0 0 0 -7.2558 7.7996 1.0656 H 0 0 0 0 0 0 -6.8304 8.4488 3.4235 H 0 0 0 0 0 0 -3.2459 10.5091 2.2246 H 0 0 0 0 0 0 -3.6524 9.8663 -0.1345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02441883 > 19_R_5_21_27_20 > 36.9795 > 7.62221e-05 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02441883-756 $$$$ ZINC02442404 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.5917 -1.2400 -4.9196 C 0 0 0 0 0 0 -7.4713 -0.6362 -3.8429 C 0 0 0 0 0 0 -7.3573 -1.0817 -2.5128 C 0 0 0 0 0 0 -8.1949 -0.5535 -1.5130 C 0 0 0 0 0 0 -9.1498 0.4339 -1.8287 C 0 0 0 0 0 0 -9.2591 0.8912 -3.1620 C 0 0 0 0 0 0 -8.4311 0.3418 -4.1684 C 0 0 0 0 0 0 -10.1906 1.9070 -3.4768 N 0 0 0 0 0 0 -9.8695 3.0696 -4.0578 C 0 0 0 0 0 0 -8.7067 3.3359 -4.3922 O 0 0 0 0 0 0 -10.9704 4.1329 -4.1387 C 0 0 0 0 0 0 -11.1876 5.0368 -2.5647 S 0 0 0 0 0 0 -9.5505 5.5458 -2.1732 C 0 0 0 0 0 0 -8.6727 4.6520 -1.7135 N 0 0 0 0 0 0 -7.4791 5.2042 -1.9602 N 0 0 0 0 0 0 -6.3451 4.5211 -1.9499 C 0 0 0 0 0 0 -5.3956 5.3339 -2.4256 N 0 0 0 0 0 0 -6.0127 6.5779 -2.7166 N 0 0 0 0 0 0 -7.2976 6.4332 -2.4930 C 0 0 0 0 0 0 -8.8984 7.1388 -2.6758 S 0 0 0 0 0 0 -6.2103 3.0478 -1.7241 C 0 0 2 0 0 0 -7.0518 2.6753 -1.1379 H 0 0 0 0 0 0 -4.8862 2.6689 -1.0340 C 0 0 0 0 0 0 -4.6925 1.1694 -0.9165 C 0 0 0 0 0 0 -5.2806 0.4633 0.1547 C 0 0 0 0 0 0 -5.0794 -0.9247 0.2802 C 0 0 0 0 0 0 -4.2929 -1.6119 -0.6637 C 0 0 0 0 0 0 -3.7043 -0.9108 -1.7332 C 0 0 0 0 0 0 -3.8996 0.4779 -1.8590 C 0 0 0 0 0 0 -7.1929 2.8224 -3.5159 H 0 0 0 0 0 0 -5.5591 2.9305 -3.6499 H 0 0 0 0 0 0 -10.0420 0.9895 -0.7310 C 0 0 0 0 0 0 -6.5063 -0.5814 -5.7846 H 0 0 0 0 0 0 -5.5878 -1.4352 -4.5402 H 0 0 0 0 0 0 -7.0140 -2.1874 -5.2577 H 0 0 0 0 0 0 -6.6422 -1.8515 -2.2547 H 0 0 0 0 0 0 -8.1037 -0.9258 -0.5016 H 0 0 0 0 0 0 -8.5384 0.6657 -5.1955 H 0 0 0 0 0 0 -11.1211 1.8196 -3.0901 H 0 0 0 0 0 0 -11.9168 3.6759 -4.4299 H 0 0 0 0 0 0 -10.7132 4.8484 -4.9207 H 0 0 0 0 0 0 -4.8526 3.1093 -0.0355 H 0 0 0 0 0 0 -4.0334 3.0934 -1.5675 H 0 0 0 0 0 0 -5.8723 0.9761 0.9004 H 0 0 0 0 0 0 -5.5175 -1.4644 1.1085 H 0 0 0 0 0 0 -4.1296 -2.6758 -0.5588 H 0 0 0 0 0 0 -3.0843 -1.4402 -2.4437 H 0 0 0 0 0 0 -3.4080 1.0012 -2.6673 H 0 0 0 0 0 0 -11.0821 0.7177 -0.9146 H 0 0 0 0 0 0 -9.7654 0.5932 0.2468 H 0 0 0 0 0 0 -9.9729 2.0767 -0.6819 H 0 0 0 0 0 0 -6.3065 2.5322 -3.1017 N 0 3 0 0 0 0 -6.2606 1.5224 -3.0940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 52 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 52 1 0 0 0 31 52 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC02442404 > 21_S_52_16_23_22 > -25.0452 > 0.000144288 > 1 > 21_S_52_16_23_22 > 21_S_52_16_23_22 > ZINC02442404-757 $$$$ ZINC02442664 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4997 2.9584 -0.1078 C 0 0 0 0 0 0 4.0547 2.4734 -0.1539 C 0 0 0 0 0 0 3.1787 2.9850 -1.0341 C 0 0 0 0 0 0 1.8077 2.5408 -1.0279 C 0 0 0 0 0 0 1.3845 1.6356 -0.1146 C 0 0 0 0 0 0 2.3436 1.0222 0.8239 C 0 0 0 0 0 0 2.0079 0.1361 1.6140 O 0 0 0 0 0 0 3.6387 1.4726 0.7683 N 0 0 0 0 0 0 4.6223 0.8743 1.6958 C 0 0 0 0 0 0 4.6020 1.5702 3.0688 C 0 0 0 0 0 0 5.6280 0.9786 4.0143 C 0 0 0 0 0 0 5.2904 -0.1304 4.8202 C 0 0 0 0 0 0 6.2429 -0.6831 5.6993 C 0 0 0 0 0 0 7.5332 -0.1273 5.7704 C 0 0 0 0 0 0 7.8801 0.9601 4.9493 C 0 0 0 0 0 0 6.9286 1.5229 4.0791 C 0 0 0 0 0 0 9.1571 1.4335 4.9887 O 0 0 0 0 0 0 8.4550 -0.6099 6.6508 O 0 0 0 0 0 0 -0.0745 1.1850 -0.0575 C 0 0 2 0 0 0 -0.0775 0.0975 -0.1508 H 0 0 0 0 0 0 -0.8484 1.7142 -1.2521 C 0 0 0 0 0 0 -0.3149 2.6040 -2.1171 C 0 0 0 0 0 0 0.9654 3.0772 -1.9739 O 0 0 0 0 0 0 -0.9476 3.1461 -3.2194 N 0 0 0 0 0 0 -2.1713 1.2022 -1.4223 C 0 0 0 0 0 0 -3.2404 0.7955 -1.6045 N 0 0 0 0 0 0 -0.7571 1.5640 1.2532 C 0 0 0 0 0 0 -0.9516 2.9228 1.5878 C 0 0 0 0 0 0 -1.5789 3.2720 2.7994 C 0 0 0 0 0 0 -2.0124 2.2654 3.6838 C 0 0 0 0 0 0 -1.8181 0.9099 3.3576 C 0 0 0 0 0 0 -1.1936 0.5602 2.1450 C 0 0 0 0 0 0 -2.3435 -0.3217 4.4443 Cl 0 0 0 0 0 0 5.6109 3.8921 -0.6605 H 0 0 0 0 0 0 5.8382 3.1569 0.9089 H 0 0 0 0 0 0 6.1654 2.2265 -0.5667 H 0 0 0 0 0 0 3.4854 3.7485 -1.7354 H 0 0 0 0 0 0 4.4210 -0.1903 1.8313 H 0 0 0 0 0 0 5.6293 0.8815 1.2830 H 0 0 0 0 0 0 4.7893 2.6390 2.9612 H 0 0 0 0 0 0 3.6136 1.4817 3.5231 H 0 0 0 0 0 0 4.2988 -0.5584 4.7704 H 0 0 0 0 0 0 5.9794 -1.5225 6.3260 H 0 0 0 0 0 0 7.2050 2.3596 3.4544 H 0 0 0 0 0 0 9.7554 0.7244 5.1748 H 0 0 0 0 0 0 8.9460 0.1021 7.0341 H 0 0 0 0 0 0 -0.4776 3.8124 -3.8171 H 0 0 0 0 0 0 -1.8994 2.9210 -3.4816 H 0 0 0 0 0 0 -0.6198 3.7028 0.9163 H 0 0 0 0 0 0 -1.7278 4.3118 3.0520 H 0 0 0 0 0 0 -2.4929 2.5297 4.6143 H 0 0 0 0 0 0 -1.0421 -0.4840 1.9126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 M END > ZINC02442664 > 19_S_5_21_27_20 > 37.9139 > 6.45014e-05 > 1 > 19_S_5_21_27_20 > 19_S_5_21_27_20 > ZINC02442664-758 $$$$ ZINC02442665 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4646 5.5255 1.1328 C 0 0 0 0 0 0 -0.1845 6.3504 1.2148 C 0 0 0 0 0 0 -0.2203 7.6928 1.1849 C 0 0 0 0 0 0 1.0050 8.4483 1.2562 C 0 0 0 0 0 0 2.1971 7.8138 1.3506 C 0 0 0 0 0 0 2.2604 6.3407 1.3045 C 0 0 0 0 0 0 3.3336 5.7334 1.2579 O 0 0 0 0 0 0 1.0631 5.6711 1.2988 N 0 0 0 0 0 0 1.0933 4.1947 1.3590 C 0 0 0 0 0 0 1.2700 3.5673 -0.0362 C 0 0 0 0 0 0 1.2651 2.0529 0.0242 C 0 0 0 0 0 0 2.4657 1.3512 0.2683 C 0 0 0 0 0 0 2.4639 -0.0568 0.3261 C 0 0 0 0 0 0 1.2606 -0.7618 0.1416 C 0 0 0 0 0 0 0.0591 -0.0643 -0.0746 C 0 0 0 0 0 0 0.0584 1.3408 -0.1454 C 0 0 0 0 0 0 -1.1019 -0.7694 -0.1803 O 0 0 0 0 0 0 1.2421 -2.1245 0.1396 O 0 0 0 0 0 0 3.5068 8.5924 1.4648 C 0 0 1 0 0 0 4.1479 8.2606 0.6463 H 0 0 0 0 0 0 3.2721 10.0763 1.2451 C 0 0 0 0 0 0 2.0314 10.6003 1.1423 C 0 0 0 0 0 0 0.9051 9.8198 1.2198 O 0 0 0 0 0 0 1.7253 11.9345 0.9542 N 0 0 0 0 0 0 4.4425 10.8878 1.1314 C 0 0 0 0 0 0 5.3704 11.5710 1.0124 N 0 0 0 0 0 0 4.2306 8.3414 2.7838 C 0 0 0 0 0 0 5.5171 7.7609 2.7924 C 0 0 0 0 0 0 6.1824 7.5307 4.0124 C 0 0 0 0 0 0 5.5652 7.8789 5.2296 C 0 0 0 0 0 0 4.2817 8.4565 5.2271 C 0 0 0 0 0 0 3.6165 8.6877 4.0081 C 0 0 0 0 0 0 3.5214 8.8805 6.7157 Cl 0 0 0 0 0 0 -1.7198 5.1159 2.1109 H 0 0 0 0 0 0 -2.3026 6.1448 0.8105 H 0 0 0 0 0 0 -1.3884 4.7082 0.4164 H 0 0 0 0 0 0 -1.1631 8.2171 1.1132 H 0 0 0 0 0 0 0.2072 3.7920 1.8464 H 0 0 0 0 0 0 1.9063 3.8607 2.0072 H 0 0 0 0 0 0 2.2091 3.8967 -0.4835 H 0 0 0 0 0 0 0.4823 3.9008 -0.7123 H 0 0 0 0 0 0 3.3926 1.8897 0.4081 H 0 0 0 0 0 0 3.3851 -0.5937 0.4987 H 0 0 0 0 0 0 -0.8699 1.8667 -0.3141 H 0 0 0 0 0 0 -1.0617 -1.5389 0.3689 H 0 0 0 0 0 0 0.6388 -2.4423 -0.5161 H 0 0 0 0 0 0 0.7652 12.2497 0.9195 H 0 0 0 0 0 0 2.4249 12.6651 0.9105 H 0 0 0 0 0 0 5.9976 7.4806 1.8653 H 0 0 0 0 0 0 7.1660 7.0838 4.0145 H 0 0 0 0 0 0 6.0739 7.7020 6.1658 H 0 0 0 0 0 0 2.6316 9.1319 4.0195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 M END > ZINC02442665 > 19_R_5_21_27_20 > 37.7117 > 8.85267e-05 > 1 > 19_R_5_21_27_20 > 19_R_5_21_27_20 > ZINC02442665-759 $$$$ ZINC02443297 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3836 0.0122 4.7365 C 0 0 0 0 0 0 -0.6085 -0.2231 3.8647 C 0 0 0 0 0 0 -0.8262 0.5600 2.5864 C 0 0 0 0 0 0 -2.1259 1.2138 2.5504 N 0 0 0 0 0 0 -2.4592 2.4520 2.9736 C 0 0 0 0 0 0 -3.7446 2.7486 2.7608 N 0 0 0 0 0 0 -4.2995 1.6274 2.1896 N 0 0 0 0 0 0 -3.3040 0.7454 2.0934 C 0 0 0 0 0 0 -3.4715 -0.8833 1.4339 S 0 0 0 0 0 0 -5.2563 -0.8564 1.0385 C 0 0 0 0 0 0 -5.7992 -2.1523 0.4353 C 0 0 0 0 0 0 -6.9335 -2.1594 -0.0365 O 0 0 0 0 0 0 -4.9767 -3.2158 0.4558 N 0 0 0 0 0 0 -5.1860 -4.5378 -0.0200 C 0 0 0 0 0 0 -6.4665 -5.0934 -0.2540 C 0 0 0 0 0 0 -6.5948 -6.4200 -0.7105 C 0 0 0 0 0 0 -5.4478 -7.2122 -0.9439 C 0 0 0 0 0 0 -4.1741 -6.6659 -0.6824 C 0 0 0 0 0 0 -4.0440 -5.3400 -0.2254 C 0 0 0 0 0 0 -5.5672 -8.6300 -1.4203 C 0 0 0 0 0 0 -4.7496 -9.4909 -1.1186 O 0 0 0 0 0 0 -6.5690 -8.8844 -2.2517 N 0 0 0 0 0 0 -1.5291 3.3963 3.5760 C 0 0 0 0 0 0 -0.8638 4.3251 2.7479 C 0 0 0 0 0 0 0.0460 5.2466 3.3021 C 0 0 0 0 0 0 0.2901 5.2444 4.6889 C 0 0 0 0 0 0 -0.3786 4.3242 5.5197 C 0 0 0 0 0 0 -1.2904 3.4009 4.9701 C 0 0 0 0 0 0 -2.0929 2.2905 6.0244 Cl 0 0 0 0 0 0 0.4856 -0.5814 5.6338 H 0 0 0 0 0 0 1.1062 0.7987 4.5732 H 0 0 0 0 0 0 -1.3114 -1.0197 4.0673 H 0 0 0 0 0 0 -0.0469 1.3134 2.4656 H 0 0 0 0 0 0 -0.7382 -0.1126 1.7328 H 0 0 0 0 0 0 -5.8236 -0.6422 1.9450 H 0 0 0 0 0 0 -5.4558 -0.0443 0.3382 H 0 0 0 0 0 0 -4.0571 -3.0091 0.8178 H 0 0 0 0 0 0 -7.3670 -4.5243 -0.0768 H 0 0 0 0 0 0 -7.5843 -6.8244 -0.8630 H 0 0 0 0 0 0 -3.2910 -7.2708 -0.8355 H 0 0 0 0 0 0 -3.0555 -4.9466 -0.0384 H 0 0 0 0 0 0 -7.1834 -8.1397 -2.5337 H 0 0 0 0 0 0 -6.6562 -9.8196 -2.6130 H 0 0 0 0 0 0 -1.0581 4.3305 1.6848 H 0 0 0 0 0 0 0.5523 5.9578 2.6645 H 0 0 0 0 0 0 0.9851 5.9525 5.1174 H 0 0 0 0 0 0 -0.1965 4.3267 6.5846 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 M END > ZINC02443297 > -19.397 > 8.52396e-05 > 1 > ZINC02443297-760 $$$$ ZINC02443879 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1518 0.5822 0.0228 C 0 0 0 0 0 0 0.6399 1.7640 0.3986 C 0 0 0 0 0 0 -0.5028 1.9308 1.3815 C 0 0 0 0 0 0 -1.6223 2.6758 0.8215 N 0 0 0 0 0 0 -2.7940 2.2186 0.3238 C 0 0 0 0 0 0 -3.6111 3.2019 -0.0655 N 0 0 0 0 0 0 -2.9350 4.3744 0.1720 N 0 0 0 0 0 0 -1.7655 4.0107 0.6974 C 0 0 0 0 0 0 -0.5039 5.1387 1.2007 S 0 0 0 0 0 0 -1.3170 6.7115 0.7439 C 0 0 0 0 0 0 -0.4946 7.9689 1.0294 C 0 0 0 0 0 0 -0.9997 9.0687 0.8198 O 0 0 0 0 0 0 0.7467 7.7803 1.5109 N 0 0 0 0 0 0 1.7394 8.7307 1.8708 C 0 0 0 0 0 0 1.7370 10.0751 1.4280 C 0 0 0 0 0 0 2.7674 10.9544 1.8149 C 0 0 0 0 0 0 3.8148 10.5077 2.6522 C 0 0 0 0 0 0 3.8303 9.1605 3.0691 C 0 0 0 0 0 0 2.8012 8.2799 2.6829 C 0 0 0 0 0 0 4.9255 11.4283 3.0646 C 0 0 0 0 0 0 6.0628 11.0250 3.2757 O 0 0 0 0 0 0 4.5902 12.6964 3.2624 N 0 0 0 0 0 0 -3.1791 0.8143 0.2211 C 0 0 0 0 0 0 -2.3743 -0.1037 -0.4880 C 0 0 0 0 0 0 -2.7533 -1.4582 -0.5767 C 0 0 0 0 0 0 -3.9406 -1.8994 0.0376 C 0 0 0 0 0 0 -4.7520 -0.9862 0.7371 C 0 0 0 0 0 0 -4.3736 0.3686 0.8266 C 0 0 0 0 0 0 -4.3023 -3.2003 -0.0466 F 0 0 0 0 0 0 1.9703 0.5301 -0.6812 H 0 0 0 0 0 0 0.7663 -0.3503 0.4100 H 0 0 0 0 0 0 1.0596 2.6730 -0.0106 H 0 0 0 0 0 0 -0.8540 0.9589 1.7302 H 0 0 0 0 0 0 -0.1383 2.4576 2.2641 H 0 0 0 0 0 0 -1.5548 6.6980 -0.3204 H 0 0 0 0 0 0 -2.2628 6.7957 1.2805 H 0 0 0 0 0 0 0.9720 6.8107 1.6796 H 0 0 0 0 0 0 0.9613 10.4521 0.7784 H 0 0 0 0 0 0 2.7507 11.9696 1.4473 H 0 0 0 0 0 0 4.6391 8.8025 3.6911 H 0 0 0 0 0 0 2.8368 7.2548 3.0217 H 0 0 0 0 0 0 3.6330 12.9825 3.1463 H 0 0 0 0 0 0 5.3078 13.3314 3.5703 H 0 0 0 0 0 0 -1.4708 0.2332 -0.9739 H 0 0 0 0 0 0 -2.1398 -2.1619 -1.1196 H 0 0 0 0 0 0 -5.6657 -1.3281 1.2006 H 0 0 0 0 0 0 -5.0010 1.0705 1.3577 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02443879 > -23.9921 > 0.000114888 > 1 > ZINC02443879-761 $$$$ ZINC02443934 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.1141 8.0285 3.8124 C 0 0 0 0 0 0 2.6521 6.8163 3.0305 C 0 0 0 0 0 0 1.8943 5.8115 3.6633 C 0 0 0 0 0 0 1.4669 4.6857 2.9341 C 0 0 0 0 0 0 1.7906 4.5428 1.5704 C 0 0 0 0 0 0 2.5513 5.5580 0.9382 C 0 0 0 0 0 0 2.9793 6.6852 1.6664 C 0 0 0 0 0 0 1.3372 3.4060 0.9405 O 0 0 0 0 0 0 1.7708 3.1610 -0.3917 C 0 0 0 0 0 0 1.2914 1.7957 -0.7806 C 0 0 0 0 0 0 0.5033 1.5732 -1.8348 N 0 0 0 0 0 0 0.3096 0.2124 -1.8649 N 0 0 0 0 0 0 0.9969 -0.2749 -0.8289 C 0 0 0 0 0 0 1.6369 0.6726 -0.1119 N 0 0 0 0 0 0 2.4748 0.5281 1.0724 C 0 0 0 0 0 0 3.9422 0.7642 0.7768 C 0 0 0 0 0 0 4.6708 1.7541 1.3150 C 0 0 0 0 0 0 1.0876 -1.9903 -0.4208 S 0 0 0 0 0 0 0.1143 -2.6752 -1.8084 C 0 0 0 0 0 0 -0.0244 -4.1978 -1.8018 C 0 0 0 0 0 0 -0.4477 -4.7616 -2.8080 O 0 0 0 0 0 0 0.3413 -4.8289 -0.6723 N 0 0 0 0 0 0 0.3313 -6.2147 -0.3601 C 0 0 0 0 0 0 -0.4516 -7.1687 -1.0529 C 0 0 0 0 0 0 -0.4216 -8.5252 -0.6739 C 0 0 0 0 0 0 0.3921 -8.9520 0.4001 C 0 0 0 0 0 0 1.1490 -7.9949 1.1075 C 0 0 0 0 0 0 1.1197 -6.6382 0.7302 C 0 0 0 0 0 0 0.4280 -10.3912 0.8229 C 0 0 0 0 0 0 0.6228 -10.7255 1.9851 O 0 0 0 0 0 0 0.3122 -11.2880 -0.1477 N 0 0 0 0 0 0 4.0906 7.8390 4.2586 H 0 0 0 0 0 0 3.1953 8.9024 3.1652 H 0 0 0 0 0 0 2.4116 8.2677 4.6114 H 0 0 0 0 0 0 1.6355 5.8989 4.7087 H 0 0 0 0 0 0 0.8842 3.9209 3.4264 H 0 0 0 0 0 0 2.8180 5.5022 -0.1058 H 0 0 0 0 0 0 3.5587 7.4508 1.1707 H 0 0 0 0 0 0 2.8575 3.1903 -0.4761 H 0 0 0 0 0 0 1.3499 3.9020 -1.0732 H 0 0 0 0 0 0 2.1225 1.2167 1.8405 H 0 0 0 0 0 0 2.3584 -0.4703 1.4924 H 0 0 0 0 0 0 4.4097 0.0761 0.0858 H 0 0 0 0 0 0 5.7164 1.8735 1.0695 H 0 0 0 0 0 0 4.2362 2.4610 2.0085 H 0 0 0 0 0 0 -0.8875 -2.2444 -1.7950 H 0 0 0 0 0 0 0.5768 -2.3784 -2.7505 H 0 0 0 0 0 0 0.7334 -4.2138 0.0258 H 0 0 0 0 0 0 -1.0945 -6.8804 -1.8712 H 0 0 0 0 0 0 -1.0430 -9.2285 -1.2079 H 0 0 0 0 0 0 1.7570 -8.3068 1.9454 H 0 0 0 0 0 0 1.7137 -5.9282 1.2871 H 0 0 0 0 0 0 0.2214 -10.9809 -1.1011 H 0 0 0 0 0 0 0.3641 -12.2617 0.1012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02443934 > -26.5647 > 7.03192e-05 > 1 > ZINC02443934-762 $$$$ ZINC02444357 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7933 5.7218 0.4387 C 0 0 0 0 0 0 -1.7152 4.6466 0.3338 O 0 0 0 0 0 0 -1.2507 3.4354 -0.1285 C 0 0 0 0 0 0 -2.1946 2.3967 -0.2515 C 0 0 0 0 0 0 -1.8111 1.1235 -0.7156 C 0 0 0 0 0 0 -0.4673 0.8681 -1.0589 C 0 0 0 0 0 0 0.4813 1.9052 -0.9470 C 0 0 0 0 0 0 0.0970 3.1792 -0.4840 C 0 0 0 0 0 0 -0.0482 -0.4477 -1.5348 C 0 0 0 0 0 0 0.6259 -0.5967 -2.6796 N 0 0 0 0 0 0 0.8675 -1.9431 -2.8075 N 0 0 0 0 0 0 0.3304 -2.5055 -1.7252 C 0 0 0 0 0 0 -0.2560 -1.6210 -0.8930 N 0 0 0 0 0 0 -0.9079 -1.8764 0.3845 C 0 0 0 0 0 0 -2.3005 -2.4566 0.2249 C 0 0 0 0 0 0 -2.6810 -3.6515 0.7017 C 0 0 0 0 0 0 0.3799 -4.2352 -1.3749 S 0 0 0 0 0 0 1.1877 -4.8232 -2.9057 C 0 0 0 0 0 0 1.3579 -6.3399 -2.9978 C 0 0 0 0 0 0 2.0418 -6.8081 -3.9045 O 0 0 0 0 0 0 0.7391 -7.0718 -2.0546 N 0 0 0 0 0 0 0.7052 -8.4798 -1.8697 C 0 0 0 0 0 0 1.0110 -9.4129 -2.8889 C 0 0 0 0 0 0 0.9381 -10.7964 -2.6334 C 0 0 0 0 0 0 0.5621 -11.2709 -1.3562 C 0 0 0 0 0 0 0.2302 -10.3395 -0.3505 C 0 0 0 0 0 0 0.3022 -8.9560 -0.6045 C 0 0 0 0 0 0 0.4693 -12.7410 -1.0705 C 0 0 0 0 0 0 -0.3307 -13.1998 -0.2642 O 0 0 0 0 0 0 1.3560 -13.5126 -1.6853 N 0 0 0 0 0 0 0.0061 5.4940 1.1450 H 0 0 0 0 0 0 -0.3599 5.9717 -0.5307 H 0 0 0 0 0 0 -1.3133 6.6070 0.8046 H 0 0 0 0 0 0 -3.2260 2.5847 0.0091 H 0 0 0 0 0 0 -2.5544 0.3481 -0.8160 H 0 0 0 0 0 0 1.5103 1.7203 -1.2217 H 0 0 0 0 0 0 0.8560 3.9431 -0.4135 H 0 0 0 0 0 0 -0.2796 -2.5546 0.9636 H 0 0 0 0 0 0 -0.9649 -0.9512 0.9579 H 0 0 0 0 0 0 -3.0211 -1.8546 -0.3097 H 0 0 0 0 0 0 -3.6892 -4.0128 0.5574 H 0 0 0 0 0 0 -1.9947 -4.2882 1.2414 H 0 0 0 0 0 0 0.6060 -4.4971 -3.7686 H 0 0 0 0 0 0 2.1722 -4.3617 -2.9916 H 0 0 0 0 0 0 0.2782 -6.5146 -1.3499 H 0 0 0 0 0 0 1.2913 -9.0905 -3.8806 H 0 0 0 0 0 0 1.1588 -11.4859 -3.4345 H 0 0 0 0 0 0 -0.0807 -10.6919 0.6233 H 0 0 0 0 0 0 0.0472 -8.2658 0.1864 H 0 0 0 0 0 0 2.0441 -13.0965 -2.2895 H 0 0 0 0 0 0 1.3388 -14.4995 -1.4892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02444357 > -21.5136 > 0.000119692 > 1 > ZINC02444357-763 $$$$ ZINC02445362 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1094 1.1909 1.6135 C 0 0 0 0 0 0 1.0271 2.3524 0.6446 C 0 0 0 0 0 0 1.5414 2.2234 -0.6613 C 0 0 0 0 0 0 1.4537 3.3010 -1.5628 C 0 0 0 0 0 0 0.8542 4.5106 -1.1609 C 0 0 0 0 0 0 0.3390 4.6527 0.1470 C 0 0 0 0 0 0 0.4258 3.5644 1.0430 C 0 0 0 0 0 0 -0.2828 5.9032 0.5876 C 0 0 0 0 0 0 -1.3593 5.9453 1.3876 N 0 0 0 0 0 0 -1.6548 7.2872 1.6021 N 0 0 0 0 0 0 -0.7330 7.9740 0.9267 C 0 0 0 0 0 0 0.1196 7.1557 0.2978 N 0 0 0 0 0 0 1.2413 7.5598 -0.4663 N 0 0 0 0 0 0 -0.5898 9.7277 0.8461 S 0 0 0 0 0 0 -2.0230 10.1835 1.8852 C 0 0 0 0 0 0 -2.2421 11.6896 2.0366 C 0 0 0 0 0 0 -3.0227 12.0974 2.8924 O 0 0 0 0 0 0 -1.5442 12.4759 1.2010 N 0 0 0 0 0 0 -1.4821 13.8921 1.0845 C 0 0 0 0 0 0 -2.4483 14.7582 1.6519 C 0 0 0 0 0 0 -2.3503 16.1502 1.4722 C 0 0 0 0 0 0 -1.2933 16.6890 0.7184 C 0 0 0 0 0 0 -0.3354 15.8324 0.1457 C 0 0 0 0 0 0 -0.4149 14.4346 0.3216 C 0 0 0 0 0 0 0.6129 13.5756 -0.2937 C 0 0 0 0 0 0 1.5432 12.8780 0.5076 C 0 0 0 0 0 0 2.5127 12.0407 -0.0779 C 0 0 0 0 0 0 2.5631 11.8954 -1.4769 C 0 0 0 0 0 0 1.6454 12.5913 -2.2862 C 0 0 0 0 0 0 0.6779 13.4279 -1.6956 C 0 0 0 0 0 0 1.9819 0.5706 1.4068 H 0 0 0 0 0 0 1.1855 1.5457 2.6418 H 0 0 0 0 0 0 0.2178 0.5689 1.5305 H 0 0 0 0 0 0 1.9991 1.2971 -0.9785 H 0 0 0 0 0 0 1.8425 3.1980 -2.5656 H 0 0 0 0 0 0 0.7824 5.3261 -1.8655 H 0 0 0 0 0 0 0.0234 3.6656 2.0415 H 0 0 0 0 0 0 1.2003 8.5690 -0.5252 H 0 0 0 0 0 0 2.0633 7.3233 0.0710 H 0 0 0 0 0 0 -2.9293 9.7492 1.4619 H 0 0 0 0 0 0 -1.8966 9.7523 2.8790 H 0 0 0 0 0 0 -0.9029 11.9699 0.6048 H 0 0 0 0 0 0 -3.2821 14.3780 2.2224 H 0 0 0 0 0 0 -3.0918 16.8023 1.9108 H 0 0 0 0 0 0 -1.2177 17.7577 0.5783 H 0 0 0 0 0 0 0.4755 16.2522 -0.4318 H 0 0 0 0 0 0 1.5095 12.9862 1.5827 H 0 0 0 0 0 0 3.2187 11.5139 0.5476 H 0 0 0 0 0 0 3.3080 11.2565 -1.9296 H 0 0 0 0 0 0 1.6830 12.4855 -3.3609 H 0 0 0 0 0 0 -0.0261 13.9563 -2.3227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02445362 > 24.7231 > 7.5156e-05 > 1 > ZINC02445362-764 $$$$ ZINC02446024 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 17.2096 8.0684 -0.5137 C 0 0 0 0 0 0 16.9094 6.5757 -0.3311 C 0 0 0 0 0 0 15.4074 6.2746 -0.2865 C 0 0 0 0 0 0 15.2379 4.8749 -0.1158 O 0 0 0 0 0 0 13.9560 4.3755 -0.0475 C 0 0 0 0 0 0 13.8238 2.9838 0.1234 C 0 0 0 0 0 0 12.5527 2.3826 0.2042 C 0 0 0 0 0 0 11.3843 3.1678 0.1147 C 0 0 0 0 0 0 11.5114 4.5650 -0.0569 C 0 0 0 0 0 0 12.7834 5.1652 -0.1374 C 0 0 0 0 0 0 10.0683 2.5152 0.2019 C 0 0 0 0 0 0 8.9698 3.1778 0.1265 N 0 0 0 0 0 0 7.8146 2.4742 0.2187 N 0 0 0 0 0 0 6.5841 3.0036 0.1663 C 0 0 0 0 0 0 6.3634 4.2066 0.0298 O 0 0 0 0 0 0 5.5080 1.9707 0.2942 C 0 0 0 0 0 0 4.1492 2.1595 0.2780 C 0 0 0 0 0 0 3.6383 0.8806 0.4355 N 0 0 0 0 0 0 4.6331 -0.0326 0.5437 N 0 0 0 0 0 0 5.7579 0.6014 0.4555 N 0 0 0 0 0 0 2.2886 0.4621 0.4868 C 0 0 0 0 0 0 1.7790 -0.6470 -0.2547 C 0 0 0 0 0 0 0.5078 -0.8138 -0.0061 N 0 0 0 0 0 0 0.1887 0.2040 0.9075 O 0 0 0 0 0 0 1.3195 0.9855 1.1984 N 0 0 0 0 0 0 2.4590 -1.4836 -1.1531 N 0 0 0 0 0 0 3.3384 3.3452 0.1086 C 0 0 0 0 0 0 2.6136 4.0174 1.0587 C 0 0 0 0 0 0 1.9195 5.1461 0.5330 C 0 0 0 0 0 0 2.1279 5.3176 -0.8105 C 0 0 0 0 0 0 3.1861 4.0948 -1.4582 S 0 0 0 0 0 0 16.7957 8.6572 0.3055 H 0 0 0 0 0 0 18.2847 8.2479 -0.5413 H 0 0 0 0 0 0 16.7862 8.4449 -1.4454 H 0 0 0 0 0 0 17.3758 6.2213 0.5888 H 0 0 0 0 0 0 17.3664 6.0111 -1.1446 H 0 0 0 0 0 0 14.9366 6.6019 -1.2150 H 0 0 0 0 0 0 14.9461 6.8150 0.5419 H 0 0 0 0 0 0 14.7116 2.3725 0.1933 H 0 0 0 0 0 0 12.4850 1.3124 0.3356 H 0 0 0 0 0 0 10.6309 5.1885 -0.1280 H 0 0 0 0 0 0 12.8294 6.2353 -0.2685 H 0 0 0 0 0 0 10.0476 1.4321 0.3350 H 0 0 0 0 0 0 7.8793 1.4731 0.3388 H 0 0 0 0 0 0 1.9515 -2.1852 -1.6708 H 0 0 0 0 0 0 3.4176 -1.3106 -1.4182 H 0 0 0 0 0 0 2.5559 3.7396 2.1012 H 0 0 0 0 0 0 1.3036 5.7829 1.1517 H 0 0 0 0 0 0 1.7356 6.0876 -1.4587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02446024 > 37.984 > 8.86279e-05 > 1 > ZINC02446024-765 $$$$ ZINC02447096 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.3895 -4.3214 1.5981 C 0 0 0 0 0 0 -0.2610 -2.8616 1.2150 C 0 0 0 0 0 0 -1.1233 -2.3052 0.2471 C 0 0 0 0 0 0 -1.0028 -0.9480 -0.1101 C 0 0 0 0 0 0 -0.0163 -0.1472 0.4954 C 0 0 0 0 0 0 0.8443 -0.6974 1.4655 C 0 0 0 0 0 0 0.7231 -2.0543 1.8232 C 0 0 0 0 0 0 0.1276 1.5487 0.0428 S 0 0 0 0 0 0 1.8223 1.7331 -0.5776 C 0 0 0 0 0 0 2.1728 3.1902 -0.5974 C 0 0 0 0 0 0 2.3441 4.0894 -1.6194 C 0 0 0 0 0 0 2.6279 5.3413 -1.0613 N 0 0 0 0 0 0 2.6395 5.2447 0.2288 N 0 0 0 0 0 0 2.3628 3.9571 0.5444 N 0 0 0 0 0 0 2.3037 3.5562 1.9005 C 0 0 0 0 0 0 1.6395 4.3012 2.9230 C 0 0 0 0 0 0 1.7507 3.6911 4.0727 N 0 0 0 0 0 0 2.4918 2.5322 3.7899 O 0 0 0 0 0 0 2.8240 2.4729 2.4262 N 0 0 0 0 0 0 0.9303 5.5061 2.8064 N 0 0 0 0 0 0 2.2486 3.8369 -3.0908 C 0 0 0 0 0 0 2.0804 2.7234 -3.5900 O 0 0 0 0 0 0 2.3610 4.9422 -3.8330 N 0 0 0 0 0 0 2.2871 4.8983 -5.2235 N 0 0 0 0 0 0 2.2544 6.0328 -6.0187 C 0 0 0 0 0 0 2.3006 7.2877 -5.5323 C 0 0 0 0 0 0 2.1040 5.7623 -7.4611 C 0 0 0 0 0 0 2.8294 4.7151 -8.0746 C 0 0 0 0 0 0 2.6955 4.4601 -9.4535 C 0 0 0 0 0 0 1.8361 5.2533 -10.2364 C 0 0 0 0 0 0 1.1145 6.3033 -9.6386 C 0 0 0 0 0 0 1.2511 6.5573 -8.2596 C 0 0 0 0 0 0 0.2412 -4.9359 0.9553 H 0 0 0 0 0 0 -0.0852 -4.4812 2.6329 H 0 0 0 0 0 0 -1.4203 -4.6620 1.4955 H 0 0 0 0 0 0 -1.8803 -2.9145 -0.2252 H 0 0 0 0 0 0 -1.6643 -0.5222 -0.8503 H 0 0 0 0 0 0 1.5925 -0.0823 1.9434 H 0 0 0 0 0 0 1.3867 -2.4695 2.5679 H 0 0 0 0 0 0 2.5174 1.1837 0.0564 H 0 0 0 0 0 0 1.8887 1.2791 -1.5651 H 0 0 0 0 0 0 0.6968 5.8778 1.8970 H 0 0 0 0 0 0 0.3811 5.8295 3.5881 H 0 0 0 0 0 0 2.5087 5.8434 -3.4016 H 0 0 0 0 0 0 2.1137 3.9813 -5.6235 H 0 0 0 0 0 0 2.2581 8.1407 -6.1941 H 0 0 0 0 0 0 2.3851 7.4999 -4.4779 H 0 0 0 0 0 0 3.5060 4.1080 -7.4908 H 0 0 0 0 0 0 3.2564 3.6579 -9.9108 H 0 0 0 0 0 0 1.7329 5.0585 -11.2943 H 0 0 0 0 0 0 0.4546 6.9146 -10.2368 H 0 0 0 0 0 0 0.6849 7.3615 -7.8131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02447096 > 17.1708 > 0.000113299 > 1 > ZINC02447096-766 $$$$ ZINC02447310 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.2202 6.4712 1.6874 C 0 0 0 0 0 0 -2.7295 6.1154 1.6765 C 0 0 0 0 0 0 -2.1993 5.8464 0.2613 C 0 0 0 0 0 0 -0.7460 5.4725 0.2443 C 0 0 0 0 0 0 0.3904 6.2412 0.1996 C 0 0 0 0 0 0 1.4994 5.3879 0.1979 N 0 0 0 0 0 0 1.0962 4.1608 0.2547 N 0 0 0 0 0 0 -0.2590 4.1702 0.2795 N 0 0 0 0 0 0 -0.9725 2.9462 0.3517 C 0 0 0 0 0 0 -0.5728 1.7434 -0.3134 C 0 0 0 0 0 0 -1.4173 0.7805 -0.0582 N 0 0 0 0 0 0 -2.3795 1.3648 0.7803 O 0 0 0 0 0 0 -2.0789 2.7161 1.0176 N 0 0 0 0 0 0 0.5294 1.5272 -1.1550 N 0 0 0 0 0 0 0.4899 7.7349 0.1619 C 0 0 0 0 0 0 -0.4901 8.4796 0.1307 O 0 0 0 0 0 0 1.7577 8.1685 0.1710 N 0 0 0 0 0 0 2.1367 9.4699 0.1447 N 0 0 0 0 0 0 3.3985 9.7135 0.1632 C 0 0 0 0 0 0 3.9330 11.0843 0.1380 C 0 0 0 0 0 0 3.0844 12.2130 0.0953 C 0 0 0 0 0 0 3.6267 13.5129 0.0708 C 0 0 0 0 0 0 5.0239 13.7187 0.0892 C 0 0 0 0 0 0 5.8659 12.5855 0.1329 C 0 0 0 0 0 0 5.3292 11.2830 0.1566 C 0 0 0 0 0 0 5.5888 15.0814 0.0628 C 0 0 0 0 0 0 6.6888 15.4262 0.8809 C 0 0 0 0 0 0 7.2297 16.7267 0.8575 C 0 0 0 0 0 0 6.6758 17.7042 0.0108 C 0 0 0 0 0 0 5.5809 17.3769 -0.8099 C 0 0 0 0 0 0 5.0434 16.0752 -0.7816 C 0 0 0 0 0 0 -4.4149 7.3676 1.0975 H 0 0 0 0 0 0 -4.8232 5.6603 1.2777 H 0 0 0 0 0 0 -4.5665 6.6618 2.7034 H 0 0 0 0 0 0 -2.5654 5.2407 2.3067 H 0 0 0 0 0 0 -2.1625 6.9313 2.1273 H 0 0 0 0 0 0 -2.3552 6.7316 -0.3566 H 0 0 0 0 0 0 -2.7932 5.0646 -0.2127 H 0 0 0 0 0 0 0.6769 0.6236 -1.5786 H 0 0 0 0 0 0 1.1815 2.2639 -1.3820 H 0 0 0 0 0 0 2.4820 7.4646 0.2011 H 0 0 0 0 0 0 4.1152 8.8911 0.1986 H 0 0 0 0 0 0 2.0102 12.0901 0.0831 H 0 0 0 0 0 0 2.9567 14.3600 0.0475 H 0 0 0 0 0 0 6.9385 12.7133 0.1381 H 0 0 0 0 0 0 6.0014 10.4376 0.1868 H 0 0 0 0 0 0 7.1192 14.6901 1.5439 H 0 0 0 0 0 0 8.0685 16.9740 1.4919 H 0 0 0 0 0 0 7.0890 18.7025 -0.0088 H 0 0 0 0 0 0 5.1530 18.1234 -1.4632 H 0 0 0 0 0 0 4.2081 15.8375 -1.4241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02447310 > 46.9317 > 8.53404e-05 > 1 > ZINC02447310-767 $$$$ ZINC02447372 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.4056 1.2819 2.1595 C 0 0 0 0 0 0 1.2145 0.8586 1.7102 C 0 0 0 0 0 0 -0.1065 1.1286 2.4055 C 0 0 0 0 0 0 -1.0362 1.8794 1.5724 N 0 0 0 0 0 0 -2.1337 1.4519 0.9061 C 0 0 0 0 0 0 -2.7724 2.4399 0.2723 N 0 0 0 0 0 0 -2.0534 3.5827 0.5264 N 0 0 0 0 0 0 -1.0397 3.2009 1.3028 C 0 0 0 0 0 0 0.1871 4.2947 1.9472 S 0 0 0 0 0 0 -0.3359 5.8415 1.1250 C 0 0 0 0 0 0 0.5570 7.0505 1.4066 C 0 0 0 0 0 0 0.1930 8.1602 1.0257 O 0 0 0 0 0 0 1.7001 6.8108 2.0727 N 0 0 0 0 0 0 2.7240 7.7077 2.4791 C 0 0 0 0 0 0 2.9133 8.9912 1.9134 C 0 0 0 0 0 0 3.9639 9.8177 2.3582 C 0 0 0 0 0 0 4.8402 9.3784 3.3764 C 0 0 0 0 0 0 4.6670 8.0880 3.9186 C 0 0 0 0 0 0 3.6174 7.2602 3.4748 C 0 0 0 0 0 0 5.9706 10.2418 3.8539 C 0 0 0 0 0 0 7.0239 9.7696 4.2642 O 0 0 0 0 0 0 5.7382 11.5475 3.8787 N 0 0 0 0 0 0 -2.6254 0.0768 0.8705 C 0 0 0 0 0 0 -1.7883 -0.9836 0.4594 C 0 0 0 0 0 0 -2.2772 -2.3051 0.4343 C 0 0 0 0 0 0 -3.6063 -2.5728 0.8147 C 0 0 0 0 0 0 -4.4482 -1.5184 1.2165 C 0 0 0 0 0 0 -3.9595 -0.1968 1.2420 C 0 0 0 0 0 0 -4.2022 -4.1904 0.7852 Cl 0 0 0 0 0 0 3.3153 1.0581 1.6207 H 0 0 0 0 0 0 2.4932 1.8585 3.0693 H 0 0 0 0 0 0 1.1759 0.2858 0.7949 H 0 0 0 0 0 0 -0.5605 0.1824 2.6998 H 0 0 0 0 0 0 0.0589 1.6866 3.3283 H 0 0 0 0 0 0 -0.3603 5.6858 0.0459 H 0 0 0 0 0 0 -1.3525 6.0866 1.4351 H 0 0 0 0 0 0 1.8028 5.8497 2.3646 H 0 0 0 0 0 0 2.2724 9.3588 1.1260 H 0 0 0 0 0 0 4.0966 10.7847 1.8963 H 0 0 0 0 0 0 5.3456 7.7331 4.6819 H 0 0 0 0 0 0 3.5059 6.2787 3.9119 H 0 0 0 0 0 0 4.8381 11.8986 3.5992 H 0 0 0 0 0 0 6.4667 12.1498 4.2241 H 0 0 0 0 0 0 -0.7731 -0.7853 0.1519 H 0 0 0 0 0 0 -1.6366 -3.1157 0.1186 H 0 0 0 0 0 0 -5.4697 -1.7242 1.5016 H 0 0 0 0 0 0 -4.6095 0.6127 1.5439 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02447372 > -22.9608 > 0.000116479 > 1 > ZINC02447372-768 $$$$ ZINC02447475 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.0753 0.1364 1.0080 C 0 0 0 0 0 0 2.5993 0.3903 1.3437 C 0 0 0 0 0 0 1.7979 0.6151 0.1470 N 0 0 0 0 0 0 1.5114 1.7719 -0.4890 C 0 0 0 0 0 0 0.7458 1.6159 -1.5712 N 0 0 0 0 0 0 0.5044 0.2645 -1.6554 N 0 0 0 0 0 0 1.1444 -0.2827 -0.6190 C 0 0 0 0 0 0 1.1668 -2.0108 -0.2610 S 0 0 0 0 0 0 0.2193 -2.6201 -1.7007 C 0 0 0 0 0 0 0.0364 -4.1373 -1.7516 C 0 0 0 0 0 0 -0.3962 -4.6503 -2.7806 O 0 0 0 0 0 0 0.3765 -4.8208 -0.6448 N 0 0 0 0 0 0 0.3244 -6.2164 -0.3849 C 0 0 0 0 0 0 -0.4794 -7.1212 -1.1185 C 0 0 0 0 0 0 -0.4913 -8.4911 -0.7902 C 0 0 0 0 0 0 0.3008 -8.9806 0.2732 C 0 0 0 0 0 0 1.0787 -8.0726 1.0213 C 0 0 0 0 0 0 1.0913 -6.7025 0.6946 C 0 0 0 0 0 0 0.2919 -10.4349 0.6425 C 0 0 0 0 0 0 0.4674 -10.8171 1.7930 O 0 0 0 0 0 0 0.1586 -11.2917 -0.3613 N 0 0 0 0 0 0 2.0178 3.1027 -0.0268 C 0 0 0 0 0 0 1.3928 3.3811 1.2204 O 0 0 0 0 0 0 1.7258 4.5481 1.8697 C 0 0 0 0 0 0 2.6284 5.5170 1.3622 C 0 0 0 0 0 0 2.9099 6.6824 2.1024 C 0 0 0 0 0 0 2.2967 6.8939 3.3509 C 0 0 0 0 0 0 1.3988 5.9386 3.8602 C 0 0 0 0 0 0 1.1169 4.7737 3.1209 C 0 0 0 0 0 0 2.6454 8.3208 4.2538 Cl 0 0 0 0 0 0 4.1907 -0.7449 0.3757 H 0 0 0 0 0 0 4.5192 0.9838 0.4853 H 0 0 0 0 0 0 4.6551 -0.0322 1.9160 H 0 0 0 0 0 0 2.5059 1.2493 2.0076 H 0 0 0 0 0 0 2.1862 -0.4560 1.8933 H 0 0 0 0 0 0 -0.7693 -2.1598 -1.7039 H 0 0 0 0 0 0 0.7204 -2.3062 -2.6173 H 0 0 0 0 0 0 0.7800 -4.2437 0.0788 H 0 0 0 0 0 0 -1.1069 -6.7845 -1.9303 H 0 0 0 0 0 0 -1.1279 -9.1560 -1.3546 H 0 0 0 0 0 0 1.6705 -8.4328 1.8514 H 0 0 0 0 0 0 1.7005 -6.0311 1.2820 H 0 0 0 0 0 0 0.0845 -10.9473 -1.3034 H 0 0 0 0 0 0 0.1804 -12.2750 -0.1482 H 0 0 0 0 0 0 3.1031 3.0584 0.0718 H 0 0 0 0 0 0 1.7640 3.8631 -0.7673 H 0 0 0 0 0 0 3.1177 5.3968 0.4080 H 0 0 0 0 0 0 3.5971 7.4190 1.7126 H 0 0 0 0 0 0 0.9258 6.1009 4.8176 H 0 0 0 0 0 0 0.4245 4.0451 3.5170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02447475 > -24.1899 > 9.48467e-05 > 1 > ZINC02447475-769 $$$$ ZINC02448286 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.0507 -2.8051 -3.4452 C 0 0 0 0 0 0 0.7631 -1.6183 -2.5491 C 0 0 0 0 0 0 0.2861 -1.8213 -1.2377 C 0 0 0 0 0 0 0.0210 -0.7189 -0.4030 C 0 0 0 0 0 0 0.2334 0.5927 -0.8772 C 0 0 0 0 0 0 0.7115 0.7968 -2.1890 C 0 0 0 0 0 0 0.9769 -0.3070 -3.0218 C 0 0 0 0 0 0 -0.0422 1.6976 -0.0432 N 0 0 0 0 0 0 -1.2465 2.1135 0.3911 C 0 0 0 0 0 0 -1.1082 3.1557 1.2214 N 0 0 0 0 0 0 0.2510 3.4314 1.2925 N 0 0 0 0 0 0 0.8525 2.5228 0.5204 C 0 0 0 0 0 0 2.5955 2.3866 0.2745 S 0 0 0 0 0 0 3.1456 3.7741 1.3289 C 0 0 0 0 0 0 4.6599 3.9825 1.3760 C 0 0 0 0 0 0 5.1177 4.8490 2.1168 O 0 0 0 0 0 0 5.4021 3.1779 0.5950 N 0 0 0 0 0 0 6.8108 3.1201 0.4208 C 0 0 0 0 0 0 7.6904 4.1707 0.7753 C 0 0 0 0 0 0 9.0763 4.0440 0.5563 C 0 0 0 0 0 0 9.6071 2.8660 -0.0166 C 0 0 0 0 0 0 8.7259 1.8321 -0.3954 C 0 0 0 0 0 0 7.3400 1.9573 -0.1775 C 0 0 0 0 0 0 11.0795 2.7192 -0.2658 C 0 0 0 0 0 0 11.5212 2.0567 -1.1967 O 0 0 0 0 0 0 11.8818 3.2863 0.6254 N 0 0 0 0 0 0 -2.5447 1.5113 0.1003 C 0 0 0 0 0 0 -3.5612 1.2327 0.9772 C 0 0 0 0 0 0 -4.7033 0.6579 0.3441 C 0 0 0 0 0 0 -4.5452 0.5173 -1.0106 C 0 0 0 0 0 0 -2.9887 1.0994 -1.5390 S 0 0 0 0 0 0 0.3956 -3.6431 -3.2051 H 0 0 0 0 0 0 0.8961 -2.5489 -4.4938 H 0 0 0 0 0 0 2.0839 -3.1299 -3.3197 H 0 0 0 0 0 0 0.1209 -2.8226 -0.8663 H 0 0 0 0 0 0 -0.3479 -0.8835 0.5993 H 0 0 0 0 0 0 0.8749 1.7984 -2.5603 H 0 0 0 0 0 0 1.3444 -0.1418 -4.0245 H 0 0 0 0 0 0 2.6861 4.6981 0.9761 H 0 0 0 0 0 0 2.7928 3.6116 2.3480 H 0 0 0 0 0 0 4.8596 2.4845 0.0999 H 0 0 0 0 0 0 7.3234 5.0908 1.2051 H 0 0 0 0 0 0 9.7221 4.8684 0.8191 H 0 0 0 0 0 0 9.1188 0.9360 -0.8555 H 0 0 0 0 0 0 6.6894 1.1471 -0.4729 H 0 0 0 0 0 0 11.4871 3.7659 1.4164 H 0 0 0 0 0 0 12.8747 3.1781 0.5024 H 0 0 0 0 0 0 -3.5178 1.4252 2.0398 H 0 0 0 0 0 0 -5.5885 0.3778 0.8976 H 0 0 0 0 0 0 -5.2455 0.1193 -1.7315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 M END > ZINC02448286 > -10.303 > 8.2932e-05 > 1 > ZINC02448286-770 $$$$ ZINC02449164 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.4832 5.6246 5.9342 C 0 0 0 0 0 0 4.9996 6.9979 5.4911 C 0 0 0 0 0 0 5.6599 8.1302 5.8272 C 0 0 0 0 0 0 5.3684 9.5190 5.4338 C 0 0 0 0 0 0 5.3099 9.9012 4.0750 C 0 0 0 0 0 0 5.0388 11.2373 3.7214 C 0 0 0 0 0 0 4.8330 12.2031 4.7250 C 0 0 0 0 0 0 4.9055 11.8319 6.0813 C 0 0 0 0 0 0 5.1775 10.4953 6.4329 C 0 0 0 0 0 0 3.7803 7.0460 4.6971 C 0 0 0 0 0 0 3.1075 6.0142 4.3332 N 0 0 0 0 0 0 1.9879 6.2379 3.6012 N 0 0 0 0 0 0 1.1740 5.2836 3.1310 C 0 0 0 0 0 0 1.3569 4.0809 3.3094 O 0 0 0 0 0 0 0.0230 5.8420 2.3559 C 0 0 0 0 0 0 -0.9300 5.1584 1.6447 C 0 0 0 0 0 0 -1.7521 6.1576 1.1435 N 0 0 0 0 0 0 -1.3192 7.3807 1.5354 N 0 0 0 0 0 0 -0.2630 7.2104 2.2644 N 0 0 0 0 0 0 -2.8909 6.0456 0.3108 C 0 0 0 0 0 0 -4.0972 6.7824 0.5178 C 0 0 0 0 0 0 -4.9752 6.4839 -0.4016 N 0 0 0 0 0 0 -4.3292 5.5390 -1.2152 O 0 0 0 0 0 0 -3.0293 5.2837 -0.7472 N 0 0 0 0 0 0 -4.3996 7.6973 1.5382 N 0 0 0 0 0 0 -1.1544 3.7401 1.3846 C 0 0 0 0 0 0 -2.3322 3.1065 1.8322 C 0 0 0 0 0 0 -2.5488 1.7419 1.5671 C 0 0 0 0 0 0 -1.5893 0.9981 0.8543 C 0 0 0 0 0 0 -0.3982 1.6171 0.4017 C 0 0 0 0 0 0 -0.1971 2.9845 0.6757 C 0 0 0 0 0 0 0.5934 0.9699 -0.3028 O 0 0 0 0 0 0 0.4448 -0.4213 -0.5430 C 0 0 0 0 0 0 5.6850 4.9909 5.0693 H 0 0 0 0 0 0 6.3998 5.6906 6.5208 H 0 0 0 0 0 0 4.7280 5.1309 6.5476 H 0 0 0 0 0 0 6.5427 8.0258 6.4421 H 0 0 0 0 0 0 5.4844 9.1703 3.2983 H 0 0 0 0 0 0 4.9964 11.5230 2.6802 H 0 0 0 0 0 0 4.6279 13.2293 4.4551 H 0 0 0 0 0 0 4.7554 12.5729 6.8531 H 0 0 0 0 0 0 5.2330 10.2186 7.4762 H 0 0 0 0 0 0 3.4513 8.0484 4.4221 H 0 0 0 0 0 0 1.7389 7.1963 3.3987 H 0 0 0 0 0 0 -3.7281 7.9532 2.2473 H 0 0 0 0 0 0 -5.2983 8.1555 1.5583 H 0 0 0 0 0 0 -3.0747 3.6642 2.3841 H 0 0 0 0 0 0 -3.4531 1.2627 1.9122 H 0 0 0 0 0 0 -1.7900 -0.0457 0.6690 H 0 0 0 0 0 0 0.7130 3.4558 0.3349 H 0 0 0 0 0 0 0.3749 -0.9817 0.3902 H 0 0 0 0 0 0 -0.4330 -0.6278 -1.1567 H 0 0 0 0 0 0 1.3177 -0.7880 -1.0828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02449164 > 46.7344 > 7.52305e-05 > 1 > ZINC02449164-771 $$$$ ZINC02451833 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.9982 5.6316 -11.9174 C 0 0 0 0 0 0 2.0483 5.5612 -10.4051 C 0 0 0 0 0 0 2.2256 6.7353 -9.6460 C 0 0 0 0 0 0 2.2748 6.6678 -8.2396 C 0 0 0 0 0 0 2.1491 5.4276 -7.5764 C 0 0 0 0 0 0 1.9736 4.2530 -8.3442 C 0 0 0 0 0 0 1.9242 4.3195 -9.7503 C 0 0 0 0 0 0 2.2045 5.3894 -6.1065 C 0 0 0 0 0 0 2.0988 4.2931 -5.4439 N 0 0 0 0 0 0 2.1639 4.3793 -4.0925 N 0 0 0 0 0 0 2.0795 3.3417 -3.2492 C 0 0 0 0 0 0 1.9326 2.1739 -3.6097 O 0 0 0 0 0 0 2.1830 3.7545 -1.8148 C 0 0 0 0 0 0 2.0492 2.9684 -0.6982 C 0 0 0 0 0 0 2.2361 3.8593 0.3498 N 0 0 0 0 0 0 2.4693 5.1125 -0.1073 N 0 0 0 0 0 0 2.4370 5.0681 -1.4001 N 0 0 0 0 0 0 2.2121 3.6056 1.7417 C 0 0 0 0 0 0 1.5234 4.4253 2.6874 C 0 0 0 0 0 0 1.6772 3.9509 3.8947 N 0 0 0 0 0 0 2.4708 2.8043 3.7275 O 0 0 0 0 0 0 2.7903 2.6119 2.3730 N 0 0 0 0 0 0 0.7544 5.5747 2.4510 N 0 0 0 0 0 0 1.7422 1.5129 -0.5124 C 0 0 0 0 0 0 0.0755 1.3512 0.1864 S 0 0 0 0 0 0 -0.0008 -0.2909 0.8177 C 0 0 0 0 0 0 0.9004 -0.7083 1.8167 C 0 0 0 0 0 0 0.8334 -2.0227 2.3182 C 0 0 0 0 0 0 -0.1351 -2.9209 1.8228 C 0 0 0 0 0 0 -1.0406 -2.4960 0.8280 C 0 0 0 0 0 0 -0.9743 -1.1811 0.3271 C 0 0 0 0 0 0 -0.2090 -4.3335 2.3643 C 0 0 0 0 0 0 2.9985 5.5081 -12.3330 H 0 0 0 0 0 0 1.3587 4.8467 -12.3224 H 0 0 0 0 0 0 1.6029 6.5915 -12.2510 H 0 0 0 0 0 0 2.3250 7.6920 -10.1383 H 0 0 0 0 0 0 2.4108 7.5782 -7.6740 H 0 0 0 0 0 0 1.8760 3.2918 -7.8587 H 0 0 0 0 0 0 1.7911 3.4115 -10.3208 H 0 0 0 0 0 0 2.3408 6.3362 -5.5809 H 0 0 0 0 0 0 2.2915 5.2941 -3.6826 H 0 0 0 0 0 0 0.4763 5.8133 1.5101 H 0 0 0 0 0 0 0.1859 5.9399 3.1998 H 0 0 0 0 0 0 2.4740 1.0530 0.1509 H 0 0 0 0 0 0 1.7884 0.9574 -1.4478 H 0 0 0 0 0 0 1.6381 -0.0226 2.2070 H 0 0 0 0 0 0 1.5260 -2.3350 3.0863 H 0 0 0 0 0 0 -1.7898 -3.1738 0.4453 H 0 0 0 0 0 0 -1.6676 -0.8563 -0.4349 H 0 0 0 0 0 0 -0.5772 -5.0234 1.6044 H 0 0 0 0 0 0 0.7741 -4.6805 2.6840 H 0 0 0 0 0 0 -0.8828 -4.3732 3.2203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02451833 > 30.4913 > 0.000108593 > 1 > ZINC02451833-772 $$$$ ZINC02453154 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1976 5.8020 -0.4730 C 0 0 0 0 0 0 -1.1833 4.3134 -0.1929 C 0 0 0 0 0 0 -2.3109 3.6910 0.3805 C 0 0 0 0 0 0 -2.2951 2.3079 0.6465 C 0 0 0 0 0 0 -1.1551 1.5363 0.3388 C 0 0 0 0 0 0 -0.0234 2.1646 -0.2239 C 0 0 0 0 0 0 -0.0376 3.5476 -0.4909 C 0 0 0 0 0 0 -1.1580 0.1023 0.6123 C 0 0 0 0 0 0 -1.4409 -0.3823 1.8259 N 0 0 0 0 0 0 -1.3665 -1.7499 1.7172 N 0 0 0 0 0 0 -1.0543 -1.9891 0.4440 C 0 0 0 0 0 0 -0.9109 -0.8706 -0.2953 N 0 0 0 0 0 0 -0.6050 -0.7560 -1.7148 C 0 0 0 0 0 0 0.8634 -0.9881 -2.0168 C 0 0 0 0 0 0 1.3268 -1.9619 -2.8147 C 0 0 0 0 0 0 -0.8582 -3.6033 -0.2447 S 0 0 0 0 0 0 -1.0176 -4.5949 1.2830 C 0 0 0 0 0 0 -0.8322 -6.1004 1.0907 C 0 0 0 0 0 0 -1.0534 -6.8543 2.0346 O 0 0 0 0 0 0 -0.4408 -6.5079 -0.1295 N 0 0 0 0 0 0 -0.1889 -7.8203 -0.6099 C 0 0 0 0 0 0 -0.2096 -8.0111 -2.0095 C 0 0 0 0 0 0 0.0469 -9.2826 -2.5600 C 0 0 0 0 0 0 0.3371 -10.3650 -1.7100 C 0 0 0 0 0 0 0.3742 -10.1885 -0.3144 C 0 0 0 0 0 0 0.1152 -8.9169 0.2355 C 0 0 0 0 0 0 0.6504 -11.9752 -2.4278 S 0 0 0 0 0 0 1.5094 -11.8260 -3.6093 O 0 0 0 0 0 0 0.9816 -12.9197 -1.3533 O 0 0 0 0 0 0 -0.8841 -12.4297 -2.9959 N 0 0 0 0 0 0 -0.5577 6.0461 -1.3215 H 0 0 0 0 0 0 -2.2064 6.1453 -0.7039 H 0 0 0 0 0 0 -0.8387 6.3515 0.3975 H 0 0 0 0 0 0 -3.1903 4.2704 0.6232 H 0 0 0 0 0 0 -3.1588 1.8342 1.0918 H 0 0 0 0 0 0 0.8627 1.5889 -0.4422 H 0 0 0 0 0 0 0.8359 4.0186 -0.9187 H 0 0 0 0 0 0 -1.2219 -1.4712 -2.2606 H 0 0 0 0 0 0 -0.8955 0.2318 -2.0726 H 0 0 0 0 0 0 1.5684 -0.3147 -1.5509 H 0 0 0 0 0 0 2.3864 -2.0778 -2.9933 H 0 0 0 0 0 0 0.6590 -2.6585 -3.3010 H 0 0 0 0 0 0 -0.2806 -4.2552 2.0116 H 0 0 0 0 0 0 -2.0016 -4.4239 1.7213 H 0 0 0 0 0 0 -0.3768 -5.7571 -0.8022 H 0 0 0 0 0 0 -0.4297 -7.1875 -2.6733 H 0 0 0 0 0 0 0.0267 -9.4405 -3.6288 H 0 0 0 0 0 0 0.6051 -11.0250 0.3292 H 0 0 0 0 0 0 0.1636 -8.8049 1.3087 H 0 0 0 0 0 0 -0.7647 -13.2219 -3.6231 H 0 0 0 0 0 0 -1.4599 -12.6903 -2.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02453154 > -19.9762 > 9.48844e-05 > 1 > ZINC02453154-773 $$$$ ZINC02484169 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2992 6.1540 -1.8939 C 0 0 0 0 0 0 2.3535 6.3055 -0.9730 C 0 0 0 0 0 0 3.2598 5.2492 -0.7591 C 0 0 0 0 0 0 3.1122 4.0336 -1.4611 C 0 0 0 0 0 0 2.0609 3.8907 -2.3932 C 0 0 0 0 0 0 1.1545 4.9474 -2.6050 C 0 0 0 0 0 0 4.0924 2.8942 -1.2225 C 0 0 0 0 0 0 3.8311 2.0376 0.0483 C 0 0 1 0 0 0 2.4138 1.5042 0.1657 C 0 0 0 0 0 0 1.1922 2.1918 0.3073 C 0 0 0 0 0 0 0.0086 1.4266 0.4197 C 0 0 0 0 0 0 0.0585 0.0105 0.4081 C 0 0 0 0 0 0 1.2954 -0.6630 0.2905 C 0 0 0 0 0 0 2.4553 0.1219 0.1744 C 0 0 0 0 0 0 3.8589 -0.3347 0.0847 C 0 0 0 0 0 0 4.2307 -1.5083 0.0915 O 0 0 0 0 0 0 4.6173 0.7799 0.0053 N 0 0 0 0 0 0 6.0817 0.7786 0.0217 C 0 0 0 0 0 0 6.6392 0.4775 1.4236 C 0 0 0 0 0 0 8.1546 0.5034 1.4410 C 0 0 0 0 0 0 8.8837 -0.6622 1.1201 C 0 0 0 0 0 0 10.2928 -0.6366 1.1265 C 0 0 0 0 0 0 10.9666 0.5565 1.4496 C 0 0 0 0 0 0 10.2466 1.7223 1.7746 C 0 0 0 0 0 0 8.8375 1.6952 1.7673 C 0 0 0 0 0 0 12.7569 0.5718 1.4758 S 0 0 0 0 0 0 13.2698 0.2360 0.1418 O 0 0 0 0 0 0 13.2087 1.7740 2.1883 O 0 0 0 0 0 0 13.1328 -0.7412 2.4872 N 0 0 0 0 0 0 4.1584 2.7873 1.2001 O 0 0 0 0 0 0 0.6048 6.9653 -2.0592 H 0 0 0 0 0 0 2.4694 7.2348 -0.4337 H 0 0 0 0 0 0 4.0707 5.3773 -0.0556 H 0 0 0 0 0 0 1.9358 2.9675 -2.9412 H 0 0 0 0 0 0 0.3477 4.8321 -3.3145 H 0 0 0 0 0 0 5.0999 3.3103 -1.2053 H 0 0 0 0 0 0 4.0596 2.2458 -2.0994 H 0 0 0 0 0 0 1.1518 3.2716 0.3202 H 0 0 0 0 0 0 -0.9440 1.9273 0.5187 H 0 0 0 0 0 0 -0.8550 -0.5597 0.4998 H 0 0 0 0 0 0 1.3554 -1.7425 0.2979 H 0 0 0 0 0 0 6.4453 0.0383 -0.6926 H 0 0 0 0 0 0 6.4604 1.7427 -0.3142 H 0 0 0 0 0 0 6.2598 1.2039 2.1442 H 0 0 0 0 0 0 6.2998 -0.5001 1.7698 H 0 0 0 0 0 0 8.3657 -1.5766 0.8664 H 0 0 0 0 0 0 10.8650 -1.5201 0.8828 H 0 0 0 0 0 0 10.7783 2.6291 2.0243 H 0 0 0 0 0 0 8.2838 2.5910 2.0114 H 0 0 0 0 0 0 14.1207 -0.9543 2.3708 H 0 0 0 0 0 0 12.9343 -0.4749 3.4487 H 0 0 0 0 0 0 3.4185 3.3488 1.3821 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02484169 > 8_R_30_17_9_7 > 1.57571 > 5.0573e-05 > 1 > 8_R_30_17_9_7 > 8_R_30_17_9_7 > ZINC02484169-774 $$$$ ZINC02520026 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.0899 -5.2690 0.6197 C 0 0 0 0 0 0 -4.9053 -4.3524 0.3943 C 0 0 0 0 0 0 -3.8324 -4.3409 1.3069 C 0 0 0 0 0 0 -2.7326 -3.4876 1.0948 C 0 0 0 0 0 0 -2.6921 -2.6323 -0.0274 C 0 0 0 0 0 0 -3.7680 -2.6569 -0.9479 C 0 0 0 0 0 0 -4.8673 -3.5104 -0.7345 C 0 0 0 0 0 0 -1.5403 -1.8126 -0.1773 N 0 0 0 0 0 0 -1.3396 -0.7504 -0.9765 C 0 0 0 0 0 0 -2.1965 -0.2322 -1.6909 O 0 0 0 0 0 0 0.0377 -0.1440 -0.8694 C 0 0 0 0 0 0 1.1588 -1.0079 -0.8122 C 0 0 0 0 0 0 2.4652 -0.4958 -0.7209 C 0 0 0 0 0 0 2.6696 0.8930 -0.6988 C 0 0 0 0 0 0 1.5706 1.7670 -0.7716 C 0 0 0 0 0 0 0.2463 1.2682 -0.8524 C 0 0 0 0 0 0 -0.8675 2.1541 -0.9514 N 0 0 0 0 0 0 -0.9961 3.4279 -0.5488 C 0 0 0 0 0 0 -0.1301 4.1121 0.0061 O 0 0 0 0 0 0 -2.3969 4.0273 -0.8202 C 0 0 0 0 0 0 -3.2895 3.3514 -1.3363 O 0 0 0 0 0 0 -2.5200 5.3066 -0.4426 N 0 0 0 0 0 0 -3.6485 6.0447 -0.5757 N 0 0 0 0 0 0 -3.6114 7.2619 -0.1639 C 0 0 0 0 0 0 -4.7653 8.1845 -0.2439 C 0 0 0 0 0 0 -4.5664 9.4941 0.2452 C 0 0 0 0 0 0 -5.6043 10.4413 0.2113 C 0 0 0 0 0 0 -6.8598 10.0910 -0.3137 C 0 0 0 0 0 0 -7.0905 8.7857 -0.8116 C 0 0 0 0 0 0 -6.0412 7.8360 -0.7749 C 0 0 0 0 0 0 -6.2997 6.5839 -1.2644 O 0 0 0 0 0 0 -8.2983 8.3762 -1.3399 O 0 0 0 0 0 0 -9.3687 9.3059 -1.3934 C 0 0 0 0 0 0 -6.2388 -5.4613 1.6826 H 0 0 0 0 0 0 -7.0051 -4.8238 0.2283 H 0 0 0 0 0 0 -5.9291 -6.2226 0.1163 H 0 0 0 0 0 0 -3.8486 -4.9855 2.1739 H 0 0 0 0 0 0 -1.9232 -3.4948 1.8099 H 0 0 0 0 0 0 -3.7749 -2.0345 -1.8302 H 0 0 0 0 0 0 -5.6809 -3.5134 -1.4456 H 0 0 0 0 0 0 -0.7650 -2.0270 0.4275 H 0 0 0 0 0 0 1.0273 -2.0797 -0.8562 H 0 0 0 0 0 0 3.3115 -1.1670 -0.6804 H 0 0 0 0 0 0 3.6714 1.2931 -0.6388 H 0 0 0 0 0 0 1.7708 2.8281 -0.7768 H 0 0 0 0 0 0 -1.7298 1.7623 -1.3269 H 0 0 0 0 0 0 -1.7059 5.7407 -0.0262 H 0 0 0 0 0 0 -2.6897 7.6535 0.2702 H 0 0 0 0 0 0 -3.6095 9.7865 0.6534 H 0 0 0 0 0 0 -5.4382 11.4400 0.5889 H 0 0 0 0 0 0 -7.6327 10.8436 -0.3235 H 0 0 0 0 0 0 -5.5408 6.0142 -1.2032 H 0 0 0 0 0 0 -10.2398 8.8232 -1.8363 H 0 0 0 0 0 0 -9.6521 9.6458 -0.3965 H 0 0 0 0 0 0 -9.1185 10.1670 -2.0144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02520026 > 46.4219 > 7.20084e-05 > 1 > ZINC02520026-775 $$$$ ZINC02520171 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -13.2812 11.5238 0.6176 C 0 0 0 0 0 0 -13.2713 10.0524 0.2000 C 0 0 0 0 0 0 -12.3925 9.3488 1.0654 O 0 0 0 0 0 0 -12.2136 7.9982 0.8612 C 0 0 0 0 0 0 -11.3147 7.3376 1.7199 C 0 0 0 0 0 0 -11.0667 5.9581 1.5887 C 0 0 0 0 0 0 -11.7179 5.2097 0.5800 C 0 0 0 0 0 0 -12.6270 5.8661 -0.2755 C 0 0 0 0 0 0 -12.8724 7.2465 -0.1418 C 0 0 0 0 0 0 -11.5383 3.8123 0.3916 N 0 0 0 0 0 0 -10.5671 3.0039 0.8504 C 0 0 0 0 0 0 -9.5734 3.3784 1.4713 O 0 0 0 0 0 0 -10.7260 1.5561 0.4574 C 0 0 0 0 0 0 -12.0120 0.9674 0.5356 C 0 0 0 0 0 0 -12.2150 -0.3804 0.1897 C 0 0 0 0 0 0 -11.1276 -1.1642 -0.2280 C 0 0 0 0 0 0 -9.8405 -0.6025 -0.2960 C 0 0 0 0 0 0 -9.6197 0.7573 0.0379 C 0 0 0 0 0 0 -8.3100 1.3211 -0.0067 N 0 0 0 0 0 0 -7.2380 0.9580 -0.7279 C 0 0 0 0 0 0 -7.1759 0.0170 -1.5256 O 0 0 0 0 0 0 -6.0022 1.8620 -0.5024 C 0 0 0 0 0 0 -6.0546 2.8347 0.2534 O 0 0 0 0 0 0 -4.9203 1.4830 -1.1953 N 0 0 0 0 0 0 -3.7238 2.1174 -1.1619 N 0 0 0 0 0 0 -2.7766 1.6349 -1.8850 C 0 0 0 0 0 0 -1.4222 2.2260 -1.9447 C 0 0 0 0 0 0 -0.4773 1.5880 -2.7811 C 0 0 0 0 0 0 0.8364 2.0811 -2.8998 C 0 0 0 0 0 0 1.2238 3.2249 -2.1798 C 0 0 0 0 0 0 0.2963 3.8718 -1.3434 C 0 0 0 0 0 0 -1.0195 3.3843 -1.2195 C 0 0 0 0 0 0 -1.8641 4.0649 -0.3888 O 0 0 0 0 0 0 -12.2822 11.9549 0.5477 H 0 0 0 0 0 0 -13.9445 12.1075 -0.0205 H 0 0 0 0 0 0 -13.6218 11.6342 1.6473 H 0 0 0 0 0 0 -12.9362 9.9672 -0.8350 H 0 0 0 0 0 0 -14.2810 9.6448 0.2691 H 0 0 0 0 0 0 -10.8079 7.8981 2.4917 H 0 0 0 0 0 0 -10.3754 5.5000 2.2801 H 0 0 0 0 0 0 -13.1434 5.3194 -1.0507 H 0 0 0 0 0 0 -13.5719 7.7059 -0.8226 H 0 0 0 0 0 0 -12.2090 3.3554 -0.2039 H 0 0 0 0 0 0 -12.8583 1.5435 0.8816 H 0 0 0 0 0 0 -13.2014 -0.8172 0.2566 H 0 0 0 0 0 0 -11.2749 -2.2031 -0.4856 H 0 0 0 0 0 0 -9.0265 -1.2445 -0.5979 H 0 0 0 0 0 0 -8.1591 2.1681 0.5390 H 0 0 0 0 0 0 -5.0168 0.6657 -1.7847 H 0 0 0 0 0 0 -2.9610 0.7464 -2.4914 H 0 0 0 0 0 0 -0.7532 0.7077 -3.3435 H 0 0 0 0 0 0 1.5471 1.5821 -3.5432 H 0 0 0 0 0 0 2.2303 3.6082 -2.2665 H 0 0 0 0 0 0 0.5939 4.7508 -0.7899 H 0 0 0 0 0 0 -2.7296 3.6674 -0.3630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 M END > ZINC02520171 > 41.2347 > 9.66021e-05 > 1 > ZINC02520171-776 $$$$ ZINC02522395 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.6637 -1.2079 -10.7672 C 0 0 0 0 0 0 3.9446 -0.5058 -9.5652 O 0 0 0 0 0 0 3.0945 -0.6820 -8.4960 C 0 0 0 0 0 0 3.4134 0.0049 -7.3085 C 0 0 0 0 0 0 2.6015 -0.1147 -6.1639 C 0 0 0 0 0 0 1.4465 -0.9260 -6.1894 C 0 0 0 0 0 0 1.1262 -1.6204 -7.3756 C 0 0 0 0 0 0 1.9390 -1.5013 -8.5203 C 0 0 0 0 0 0 0.5822 -1.0617 -5.0145 C 0 0 0 0 0 0 -0.0155 -2.2137 -4.6756 N 0 0 0 0 0 0 -0.7579 -1.9640 -3.5270 N 0 0 0 0 0 0 -0.5723 -0.6738 -3.2463 C 0 0 0 0 0 0 0.2405 -0.0954 -4.1399 N 0 0 0 0 0 0 0.6046 1.2725 -4.1638 N 0 0 0 0 0 0 -1.2898 0.2131 -1.9008 S 0 0 0 0 0 0 -2.2645 -1.1449 -1.1599 C 0 0 0 0 0 0 -3.0644 -0.7626 0.0864 C 0 0 0 0 0 0 -3.7692 -1.6141 0.6209 O 0 0 0 0 0 0 -2.9270 0.5006 0.5268 N 0 0 0 0 0 0 -3.5215 1.1522 1.6413 C 0 0 0 0 0 0 -2.9563 2.3813 2.0440 C 0 0 0 0 0 0 -3.4961 3.0955 3.1309 C 0 0 0 0 0 0 -4.6096 2.5917 3.8283 C 0 0 0 0 0 0 -5.1911 1.3733 3.4203 C 0 0 0 0 0 0 -4.6525 0.6565 2.3344 C 0 0 0 0 0 0 -5.1222 3.3092 4.8787 O 0 0 0 0 0 0 -5.2508 2.6724 6.0866 C 0 0 0 0 0 0 -4.1377 2.0798 6.7216 C 0 0 0 0 0 0 -4.2920 1.4359 7.9651 C 0 0 0 0 0 0 -5.5579 1.3872 8.5809 C 0 0 0 0 0 0 -6.6687 1.9846 7.9535 C 0 0 0 0 0 0 -6.5136 2.6278 6.7097 C 0 0 0 0 0 0 3.6770 -2.2875 -10.6109 H 0 0 0 0 0 0 2.6996 -0.9141 -11.1844 H 0 0 0 0 0 0 4.4281 -0.9733 -11.5078 H 0 0 0 0 0 0 4.2956 0.6277 -7.2769 H 0 0 0 0 0 0 2.8779 0.4135 -5.2633 H 0 0 0 0 0 0 0.2495 -2.2521 -7.4070 H 0 0 0 0 0 0 1.6538 -2.0514 -9.4038 H 0 0 0 0 0 0 0.1550 1.6835 -4.9698 H 0 0 0 0 0 0 0.1940 1.6951 -3.3420 H 0 0 0 0 0 0 -2.9612 -1.5334 -1.9038 H 0 0 0 0 0 0 -1.5950 -1.9638 -0.8939 H 0 0 0 0 0 0 -2.2677 1.0444 -0.0104 H 0 0 0 0 0 0 -2.0998 2.7875 1.5267 H 0 0 0 0 0 0 -3.0559 4.0337 3.4346 H 0 0 0 0 0 0 -6.0535 0.9849 3.9419 H 0 0 0 0 0 0 -5.1321 -0.2678 2.0500 H 0 0 0 0 0 0 -3.1658 2.1166 6.2517 H 0 0 0 0 0 0 -3.4387 0.9798 8.4455 H 0 0 0 0 0 0 -5.6765 0.8932 9.5347 H 0 0 0 0 0 0 -7.6397 1.9504 8.4257 H 0 0 0 0 0 0 -7.3644 3.0874 6.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02522395 > 23.4105 > 0.000113824 > 1 > ZINC02522395-777 $$$$ ZINC02522628 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.0593 -3.0082 5.6315 C 0 0 0 0 0 0 -2.5274 -2.1011 6.5849 O 0 0 0 0 0 0 -2.1914 -0.8242 6.1787 C 0 0 0 0 0 0 -2.3504 -0.3611 4.8476 C 0 0 0 0 0 0 -1.9861 0.9521 4.4788 C 0 0 0 0 0 0 -1.4709 1.8254 5.4647 C 0 0 0 0 0 0 -1.3055 1.3832 6.7910 C 0 0 0 0 0 0 -1.6634 0.0595 7.1500 C 0 0 0 0 0 0 -1.4891 -0.3625 8.4877 C 0 0 0 0 0 0 -0.9670 0.5193 9.4537 C 0 0 0 0 0 0 -0.6144 1.8324 9.0912 C 0 0 0 0 0 0 -0.7837 2.2639 7.7621 C 0 0 0 0 0 0 -2.1992 1.3305 3.1218 N 0 0 0 0 0 0 -1.6739 2.3602 2.4342 C 0 0 0 0 0 0 -0.8709 3.1689 2.8921 O 0 0 0 0 0 0 -2.1113 2.4962 0.9669 C 0 0 2 0 0 0 -3.1767 2.2629 0.9434 H 0 0 0 0 0 0 -1.4027 1.4841 0.0286 C 0 0 0 0 0 0 -1.8497 1.5163 -1.4502 C 0 0 0 0 0 0 -0.6979 1.1547 -2.4054 C 0 0 0 0 0 0 -0.9471 1.6292 -3.7790 N 0 0 0 0 0 0 -0.5917 2.8219 -4.2839 C 0 0 0 0 0 0 -0.5272 3.9506 -6.0026 H 0 0 0 0 0 0 -0.0614 3.7732 -3.5107 N 0 0 0 0 0 0 -2.0328 3.9090 0.5591 N 0 0 0 0 0 0 -1.0921 4.5599 -0.1396 C 0 0 0 0 0 0 -0.2052 4.0129 -0.8012 O 0 0 0 0 0 0 -1.1808 6.0545 -0.0845 C 0 0 0 0 0 0 -2.4334 6.7123 -0.1103 C 0 0 0 0 0 0 -2.4970 8.1196 -0.0806 C 0 0 0 0 0 0 -1.3122 8.8783 -0.0321 C 0 0 0 0 0 0 -0.0623 8.2310 -0.0183 C 0 0 0 0 0 0 0.0026 6.8242 -0.0498 C 0 0 0 0 0 0 -2.3510 -3.1995 4.8245 H 0 0 0 0 0 0 -3.2654 -3.9606 6.1201 H 0 0 0 0 0 0 -3.9985 -2.6432 5.2142 H 0 0 0 0 0 0 -2.7506 -1.0153 4.0901 H 0 0 0 0 0 0 -1.2016 2.8439 5.2301 H 0 0 0 0 0 0 -1.7553 -1.3670 8.7833 H 0 0 0 0 0 0 -0.8377 0.1865 10.4735 H 0 0 0 0 0 0 -0.2137 2.5085 9.8328 H 0 0 0 0 0 0 -0.5086 3.2737 7.4935 H 0 0 0 0 0 0 -2.7990 0.7150 2.5980 H 0 0 0 0 0 0 -1.5398 0.4708 0.4090 H 0 0 0 0 0 0 -0.3277 1.6542 0.1084 H 0 0 0 0 0 0 -2.6858 0.8297 -1.5892 H 0 0 0 0 0 0 -2.2397 2.4983 -1.7157 H 0 0 0 0 0 0 0.2486 1.5774 -2.0652 H 0 0 0 0 0 0 -0.5520 0.0734 -2.4162 H 0 0 0 0 0 0 -1.3864 0.9319 -4.3674 H 0 0 0 0 0 0 -0.0080 3.6724 -2.4862 H 0 0 0 0 0 0 0.2604 4.6666 -3.8532 H 0 0 0 0 0 0 -2.5991 4.5301 1.1190 H 0 0 0 0 0 0 -3.3546 6.1501 -0.1601 H 0 0 0 0 0 0 -3.4547 8.6210 -0.0941 H 0 0 0 0 0 0 -1.3616 9.9579 -0.0037 H 0 0 0 0 0 0 0.8467 8.8147 0.0227 H 0 0 0 0 0 0 0.9668 6.3349 -0.0313 H 0 0 0 0 0 0 -0.7774 3.0647 -5.5833 N 0 3 0 0 0 0 -1.1589 2.3710 -6.2122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 24 1 0 0 0 22 59 2 0 0 0 23 59 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02522628 > 16_S_25_14_18_17 > -3.13162 > 5.08072e-05 > 1 > 16_S_25_14_18_17 > 16_S_25_14_18_17 > ZINC02522628-778 $$$$ ZINC02541613 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.8135 1.2522 -0.5836 C 0 0 0 0 0 0 -1.9159 2.1277 -0.4497 C 0 0 0 0 0 0 -1.7166 3.5165 -0.2900 C 0 0 0 0 0 0 -0.3959 4.0044 -0.2612 C 0 0 0 0 0 0 0.6952 3.1350 -0.3764 C 0 0 0 0 0 0 0.5067 1.7517 -0.5453 C 0 0 0 0 0 0 1.9183 3.9174 -0.2710 C 0 0 0 0 0 0 3.2665 3.5206 -0.3145 C 0 0 0 0 0 0 4.2639 4.5100 -0.1693 C 0 0 0 0 0 0 3.9092 5.8671 0.0179 C 0 0 0 0 0 0 2.5519 6.2550 0.0601 C 0 0 0 0 0 0 1.5681 5.2598 -0.0902 C 0 0 0 0 0 0 0.0581 5.4511 -0.0861 C 0 0 1 0 0 0 -0.4058 6.3882 -1.2123 C 0 0 0 0 0 0 -1.8183 6.5331 -1.1954 O 0 0 0 0 0 0 -2.4320 7.0031 -2.2773 C 0 0 0 0 0 0 -1.8735 7.4215 -3.2890 O 0 0 0 0 0 0 -3.7891 6.9142 -2.0833 N 0 0 0 0 0 0 -4.7648 7.1750 -3.1290 C 0 0 2 0 0 0 -4.2939 6.9230 -4.0817 H 0 0 0 0 0 0 -5.0988 8.6818 -3.2172 C 0 0 0 0 0 0 -5.7911 9.1400 -2.0651 O 0 0 0 0 0 0 -5.9655 6.2108 -2.9684 C 0 0 1 0 0 0 -6.6697 6.3829 -3.7840 H 0 0 0 0 0 0 -5.5467 4.7388 -3.0126 C 0 0 0 0 0 0 -5.6702 3.9030 -1.8792 C 0 0 0 0 0 0 -5.2411 2.5626 -1.9291 C 0 0 0 0 0 0 -4.6728 2.0296 -3.1084 C 0 0 0 0 0 0 -4.5654 2.8631 -4.2450 C 0 0 0 0 0 0 -5.0022 4.2019 -4.1992 C 0 0 0 0 0 0 -4.1972 0.6315 -3.1502 N 0 3 0 0 0 0 -3.7754 0.1938 -4.2160 O 0 0 0 0 0 0 -4.2450 -0.0279 -2.1159 O 0 5 0 0 0 0 -6.6208 6.5540 -1.7634 O 0 0 0 0 0 0 -0.9840 0.1924 -0.7080 H 0 0 0 0 0 0 -2.9177 1.7258 -0.4649 H 0 0 0 0 0 0 -2.5592 4.1848 -0.1897 H 0 0 0 0 0 0 1.3522 1.0859 -0.6355 H 0 0 0 0 0 0 3.5319 2.4830 -0.4534 H 0 0 0 0 0 0 5.3061 4.2272 -0.1994 H 0 0 0 0 0 0 4.6837 6.6124 0.1291 H 0 0 0 0 0 0 2.2793 7.2905 0.2026 H 0 0 0 0 0 0 -0.2599 5.8217 0.8886 H 0 0 0 0 0 0 0.0485 7.3727 -1.0978 H 0 0 0 0 0 0 -0.0745 5.9891 -2.1728 H 0 0 0 0 0 0 -4.1163 6.5373 -1.2068 H 0 0 0 0 0 0 -4.1821 9.2613 -3.3424 H 0 0 0 0 0 0 -5.7126 8.8773 -4.0977 H 0 0 0 0 0 0 -5.7565 10.0879 -2.0491 H 0 0 0 0 0 0 -6.0912 4.2841 -0.9595 H 0 0 0 0 0 0 -5.3432 1.9430 -1.0498 H 0 0 0 0 0 0 -4.1363 2.4757 -5.1581 H 0 0 0 0 0 0 -4.8998 4.8190 -5.0800 H 0 0 0 0 0 0 -6.5378 7.5070 -1.6839 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 34 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 34 54 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC02541613 > 19_R_18_23_21_20 > 23_R_34_19_25_24 > 12.3986 > 0.000108453 > 1 > 13_ANR_4_12_14_43 > 19_R_18_23_21_20 > 23_R_34_19_25_24 > 13_ANR_4_12_14_43 > 19_R_18_23_21_20 > 23_R_34_19_25_24 > ZINC02541613-779 $$$$ ZINC02546078 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 -3.8767 -2.7438 2.3012 C 0 0 0 0 0 0 -3.3605 -2.2870 1.1497 C 0 0 0 0 0 0 -3.4795 -0.8542 0.6655 C 0 0 0 0 0 0 -1.1724 -0.5761 -0.2313 C 0 0 0 0 0 0 0.1687 0.1415 -0.0155 C 0 0 0 0 0 0 -0.0133 1.6859 0.1645 C 0 0 2 0 0 0 -0.4602 2.2147 -1.1267 C 0 0 0 0 0 0 -1.7888 2.3049 -1.5416 C 0 0 0 0 0 0 -1.9509 2.7587 -2.8698 C 0 0 0 0 0 0 -0.8052 3.0712 -3.6570 C 0 0 0 0 0 0 0.5120 2.9771 -3.1280 C 0 0 0 0 0 0 0.7020 2.5490 -1.8002 C 0 0 0 0 0 0 1.8434 2.4318 -1.0262 O 0 0 0 0 0 0 1.2952 2.4492 0.3053 C 0 0 2 0 0 0 1.1145 3.5041 0.5264 H 0 0 0 0 0 0 2.0372 1.9037 1.5039 C 0 0 0 0 0 0 1.3158 1.5081 2.5875 C 0 0 0 0 0 0 -0.2338 1.4765 2.6514 C 0 0 0 0 0 0 -0.9459 1.9616 1.3386 C 0 0 2 0 0 0 -2.3076 1.3413 0.8987 C 0 0 1 0 0 0 -3.0387 1.5393 1.6848 H 0 0 0 0 0 0 -2.8270 2.0067 -0.4400 C 0 0 0 0 0 0 -1.1991 3.3384 1.5550 O 0 0 0 0 0 0 3.3985 1.7285 1.3217 N 0 0 0 0 0 0 4.1305 0.8052 2.0818 N 0 0 0 0 0 0 4.0365 -0.5205 1.8862 C 0 0 0 0 0 0 3.2546 -1.0226 1.0756 O 0 0 0 0 0 0 4.9798 -1.3674 2.6891 C 0 0 0 0 0 0 5.3502 -1.0047 4.0065 C 0 0 0 0 0 0 6.2253 -1.8216 4.7496 C 0 0 0 0 0 0 6.7292 -3.0098 4.1878 C 0 0 0 0 0 0 6.3530 -3.3860 2.8847 C 0 0 0 0 0 0 5.4777 -2.5704 2.1411 C 0 0 0 0 0 0 1.5909 3.3139 -3.8841 O 0 0 0 0 0 0 -3.7605 -3.7812 2.5875 H 0 0 0 0 0 0 -4.4277 -2.1074 2.9805 H 0 0 0 0 0 0 -2.8272 -2.9813 0.5130 H 0 0 0 0 0 0 -4.2367 -0.3525 1.2714 H 0 0 0 0 0 0 -3.8463 -0.8469 -0.3626 H 0 0 0 0 0 0 -1.5460 -0.3886 -1.2394 H 0 0 0 0 0 0 -1.0056 -1.6524 -0.1723 H 0 0 0 0 0 0 0.8363 -0.0733 -0.8524 H 0 0 0 0 0 0 0.6616 -0.3168 0.8403 H 0 0 0 0 0 0 -2.9379 2.8894 -3.2909 H 0 0 0 0 0 0 -0.9375 3.4173 -4.6725 H 0 0 0 0 0 0 1.8256 1.0839 3.4415 H 0 0 0 0 0 0 -0.4963 0.4400 2.8595 H 0 0 0 0 0 0 -0.5724 2.0371 3.5251 H 0 0 0 0 0 0 -3.6539 1.4469 -0.8754 H 0 0 0 0 0 0 -3.2537 2.9775 -0.1815 H 0 0 0 0 0 0 -0.3930 3.7935 1.7619 H 0 0 0 0 0 0 3.7406 1.8840 0.3780 H 0 0 0 0 0 0 4.8287 1.1917 2.7020 H 0 0 0 0 0 0 4.9638 -0.1066 4.4657 H 0 0 0 0 0 0 6.5094 -1.5410 5.7542 H 0 0 0 0 0 0 7.4007 -3.6362 4.7580 H 0 0 0 0 0 0 6.7355 -4.3015 2.4558 H 0 0 0 0 0 0 5.1907 -2.8691 1.1421 H 0 0 0 0 0 0 2.4011 3.2346 -3.4023 H 0 0 0 0 0 0 -2.1779 -0.1462 0.7805 N 0 3 1 0 0 0 -1.8088 -0.4347 1.6759 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 60 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 14 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 60 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC02546078 > 6_S_19_14_7_5 > 14_S_13_16_6_15 > 19_R_23_20_6_18 > 20_R_60_19_22_21 > 60_R_20_3_4_61 > 97.3034 > 6.32844e-05 > 1 > 6_S_19_14_7_5 > 14_S_13_16_6_15 > 19_R_23_20_6_18 > 20_R_60_19_22_21 > 60_R_20_3_4_61 > 6_S_19_14_7_5 > 14_S_13_16_6_15 > 19_R_23_20_6_18 > 20_R_60_19_22_21 > 60_R_20_3_4_61 > ZINC02546078-780 $$$$ ZINC02547237 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.2771 -7.8184 1.5075 C 0 0 0 0 0 0 -2.4447 -6.6590 0.4964 C 0 0 0 0 0 0 -3.6063 -7.0793 -0.4352 C 0 0 0 0 0 0 -1.1884 -6.4169 -0.3637 C 0 0 0 0 0 0 -1.2239 -5.4271 -1.3761 C 0 0 0 0 0 0 -0.1019 -5.1814 -2.1915 C 0 0 0 0 0 0 1.0821 -5.9147 -1.9956 C 0 0 0 0 0 0 1.1382 -6.8939 -0.9874 C 0 0 0 0 0 0 0.0125 -7.1458 -0.1790 C 0 0 0 0 0 0 -2.7337 -5.3631 1.2764 C 0 0 0 0 0 0 -3.9104 -4.5985 1.0810 C 0 0 0 0 0 0 -4.0958 -3.3800 1.7628 C 0 0 0 0 0 0 -3.1122 -2.9091 2.6521 C 0 0 0 0 0 0 -1.9662 -3.6907 2.9010 C 0 0 0 0 0 0 -1.7752 -4.8984 2.2070 C 0 0 0 0 0 0 -3.2444 -1.6646 3.2139 O 0 0 0 0 0 0 -2.2937 -0.7260 2.8951 C 0 0 0 0 0 0 -1.8873 0.1969 3.8766 C 0 0 0 0 0 0 -0.8875 1.1476 3.5851 C 0 0 0 0 0 0 -0.2655 1.1741 2.3147 C 0 0 0 0 0 0 -0.6935 0.2616 1.3103 C 0 0 0 0 0 0 -1.7132 -0.6686 1.6070 C 0 0 0 0 0 0 -0.1174 0.2575 -0.0344 C 0 0 0 0 0 0 0.6260 1.2443 -1.5563 H 0 0 0 0 0 0 0.2341 -0.8891 -0.6548 N 0 0 0 0 0 0 0.8878 -0.7227 -1.8849 O 0 0 0 0 0 0 0.7855 2.1758 2.0780 C 0 0 0 0 0 0 -0.4278 3.8351 2.4451 H 0 0 0 0 0 0 2.0755 1.8399 1.8139 N 0 0 0 0 0 0 2.9246 2.9232 1.5699 O 0 0 0 0 0 0 -3.1828 -7.9512 2.1006 H 0 0 0 0 0 0 -2.0867 -8.7661 1.0019 H 0 0 0 0 0 0 -1.4627 -7.6563 2.2125 H 0 0 0 0 0 0 -3.8430 -6.3287 -1.1881 H 0 0 0 0 0 0 -3.3576 -7.9942 -0.9749 H 0 0 0 0 0 0 -4.5194 -7.2803 0.1267 H 0 0 0 0 0 0 -2.1309 -4.8659 -1.5453 H 0 0 0 0 0 0 -0.1563 -4.4529 -2.9868 H 0 0 0 0 0 0 1.9408 -5.7474 -2.6308 H 0 0 0 0 0 0 2.0413 -7.4714 -0.8456 H 0 0 0 0 0 0 0.0951 -7.9186 0.5703 H 0 0 0 0 0 0 -4.6840 -4.9202 0.3999 H 0 0 0 0 0 0 -4.9902 -2.7993 1.5862 H 0 0 0 0 0 0 -1.2182 -3.3579 3.6052 H 0 0 0 0 0 0 -0.8753 -5.4705 2.3830 H 0 0 0 0 0 0 -2.3425 0.1628 4.8585 H 0 0 0 0 0 0 -0.5859 1.8385 4.3617 H 0 0 0 0 0 0 -2.0623 -1.3589 0.8490 H 0 0 0 0 0 0 0.2523 -1.8566 -0.3216 H 0 0 0 0 0 0 0.3184 -1.1164 -2.5433 H 0 0 0 0 0 0 2.5177 0.9452 1.6154 H 0 0 0 0 0 0 3.5552 2.9222 2.2853 H 0 0 0 0 0 0 0.1354 1.4007 -0.6754 N 0 3 0 0 0 0 -0.4745 2.2035 -0.6064 H 0 0 0 0 0 0 0.4783 3.4827 2.1619 N 0 3 0 0 0 0 1.2236 4.1422 1.9470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 25 1 0 0 0 23 53 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 29 1 0 0 0 27 55 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC02547237 > 93.6515 > 7.87869e-05 > 1 > ZINC02547237-781 $$$$ ZINC02579074 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.5480 -9.7343 -5.3240 C 0 0 0 0 0 0 8.1558 -9.1507 -5.1458 C 0 0 0 0 0 0 7.0951 -9.6353 -5.8200 C 0 0 0 0 0 0 5.7302 -9.0831 -5.6623 C 0 0 0 0 0 0 4.7700 -9.5297 -6.2838 O 0 0 0 0 0 0 5.5999 -8.0432 -4.7836 O 0 0 0 0 0 0 6.6574 -7.5191 -4.0721 C 0 0 0 0 0 0 7.9668 -8.0295 -4.2119 C 0 0 0 0 0 0 9.0201 -7.4525 -3.4695 C 0 0 0 0 0 0 8.7685 -6.3800 -2.5926 C 0 0 0 0 0 0 7.4615 -5.8730 -2.4357 C 0 0 0 0 0 0 6.4105 -6.4462 -3.1923 C 0 0 0 0 0 0 7.2879 -4.7764 -1.5445 N 0 0 0 0 0 0 6.1615 -4.3438 -0.9507 C 0 0 0 0 0 0 5.0627 -4.8780 -1.0736 O 0 0 0 0 0 0 6.2926 -3.1109 -0.0420 C 0 0 2 0 0 0 6.9881 -2.4354 -0.5419 H 0 0 0 0 0 0 6.8998 -3.4441 1.3463 C 0 0 0 0 0 0 7.1209 -2.2382 2.2871 C 0 0 0 0 0 0 6.9423 -2.6240 3.7667 C 0 0 0 0 0 0 6.6737 -1.4499 4.6175 N 0 0 0 0 0 0 5.4652 -0.9472 4.9190 C 0 0 0 0 0 0 5.3723 0.0495 5.8022 N 0 0 0 0 0 0 5.0152 -2.3785 -0.0214 N 0 0 0 0 0 0 4.0287 -2.3807 0.8862 C 0 0 0 0 0 0 4.1294 -2.8319 2.0306 O 0 0 0 0 0 0 2.7411 -1.7690 0.4255 C 0 0 0 0 0 0 1.5132 -2.3305 0.8391 C 0 0 0 0 0 0 0.2932 -1.7560 0.4317 C 0 0 0 0 0 0 0.2932 -0.6087 -0.3838 C 0 0 0 0 0 0 1.5124 -0.0338 -0.7896 C 0 0 0 0 0 0 2.7334 -0.6086 -0.3843 C 0 0 0 0 0 0 10.2383 -8.9753 -5.6934 H 0 0 0 0 0 0 9.9262 -10.1209 -4.3772 H 0 0 0 0 0 0 9.5452 -10.5566 -6.0406 H 0 0 0 0 0 0 7.2091 -10.4577 -6.5104 H 0 0 0 0 0 0 10.0293 -7.8245 -3.5643 H 0 0 0 0 0 0 9.5951 -5.9597 -2.0383 H 0 0 0 0 0 0 5.3979 -6.0774 -3.1249 H 0 0 0 0 0 0 8.1325 -4.2871 -1.2979 H 0 0 0 0 0 0 6.2563 -4.1873 1.8201 H 0 0 0 0 0 0 7.8518 -3.9611 1.2173 H 0 0 0 0 0 0 8.1184 -1.8293 2.1209 H 0 0 0 0 0 0 6.4358 -1.4265 2.0442 H 0 0 0 0 0 0 6.1241 -3.3338 3.8969 H 0 0 0 0 0 0 7.8369 -3.1349 4.1262 H 0 0 0 0 0 0 7.5114 -1.0544 5.0262 H 0 0 0 0 0 0 3.4228 -1.1027 4.5740 H 0 0 0 0 0 0 6.1820 0.4298 6.2733 H 0 0 0 0 0 0 4.4822 0.4587 6.0543 H 0 0 0 0 0 0 4.7053 -2.0651 -0.9300 H 0 0 0 0 0 0 1.5040 -3.2165 1.4591 H 0 0 0 0 0 0 -0.6438 -2.1989 0.7391 H 0 0 0 0 0 0 -0.6434 -0.1709 -0.7000 H 0 0 0 0 0 0 1.5076 0.8490 -1.4136 H 0 0 0 0 0 0 3.6572 -0.1438 -0.6969 H 0 0 0 0 0 0 4.3541 -1.4201 4.3484 N 0 3 0 0 0 0 4.3890 -2.1039 3.5777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 57 2 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 48 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02579074 > 16_S_24_14_18_17 > -9.30796 > 5.01934e-05 > 1 > 16_S_24_14_18_17 > 16_S_24_14_18_17 > ZINC02579074-782 $$$$ ZINC02586764 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6921 4.1011 -0.3141 C 0 0 0 0 0 0 -0.2788 3.6146 -1.3776 C 0 0 0 0 0 0 -0.4403 2.2205 -1.5540 C 0 0 0 0 0 0 -1.3258 1.7178 -2.5268 C 0 0 0 0 0 0 -2.0513 2.6228 -3.3247 C 0 0 0 0 0 0 -1.9213 4.0137 -3.1591 C 0 0 0 0 0 0 -1.0307 4.5118 -2.1868 C 0 0 0 0 0 0 -0.8755 6.3051 -2.0563 S 0 0 0 0 0 0 -0.8037 6.6881 -0.6399 O 0 0 0 0 0 0 -1.8498 6.9389 -2.9569 O 0 0 0 0 0 0 0.6680 6.6001 -2.7286 N 0 0 2 0 0 0 0.8488 6.4137 -4.1623 C 0 0 0 0 0 0 2.3093 6.0307 -4.4032 C 0 0 0 0 0 0 2.5953 4.8969 -3.6013 O 0 0 0 0 0 0 -2.9673 2.1059 -4.3521 C 0 0 0 0 0 0 -2.8084 2.3600 -5.8078 C 0 0 0 0 0 0 -1.7011 3.0780 -6.3191 C 0 0 0 0 0 0 -1.5722 3.3036 -7.7031 C 0 0 0 0 0 0 -2.5442 2.8077 -8.5909 C 0 0 0 0 0 0 -3.6428 2.0803 -8.0954 C 0 0 0 0 0 0 -3.7807 1.8501 -6.7066 C 0 0 0 0 0 0 -4.9279 1.0627 -6.1483 C 0 0 0 0 0 0 -5.8491 0.6150 -6.9414 N 0 0 0 0 0 0 -6.8949 -0.1112 -6.3703 C 0 0 0 0 0 0 -6.8384 -1.5204 -6.3332 C 0 0 0 0 0 0 -7.8875 -2.2571 -5.7498 C 0 0 0 0 0 0 -9.0021 -1.5885 -5.2076 C 0 0 0 0 0 0 -9.0693 -0.1825 -5.2543 C 0 0 0 0 0 0 -8.0203 0.5542 -5.8379 C 0 0 0 0 0 0 -4.8729 0.8748 -4.7642 N 0 0 0 0 0 0 -5.6275 0.3326 -4.3643 H 0 0 0 0 0 0 -3.9522 1.3824 -3.9215 N 0 0 0 0 0 0 0.1511 4.5658 0.5110 H 0 0 0 0 0 0 1.2768 3.2781 0.0972 H 0 0 0 0 0 0 1.3945 4.8274 -0.7206 H 0 0 0 0 0 0 0.1161 1.5250 -0.9420 H 0 0 0 0 0 0 -1.4451 0.6510 -2.6578 H 0 0 0 0 0 0 -2.4925 4.6970 -3.7712 H 0 0 0 0 0 0 1.3697 6.0511 -2.2305 H 0 0 0 0 0 0 0.1866 5.6264 -4.5244 H 0 0 0 0 0 0 0.5769 7.3310 -4.6865 H 0 0 0 0 0 0 2.4761 5.7979 -5.4562 H 0 0 0 0 0 0 2.9772 6.8529 -4.1390 H 0 0 0 0 0 0 3.4859 4.6229 -3.7713 H 0 0 0 0 0 0 -0.9367 3.4584 -5.6585 H 0 0 0 0 0 0 -0.7256 3.8555 -8.0852 H 0 0 0 0 0 0 -2.4471 2.9791 -9.6535 H 0 0 0 0 0 0 -4.3797 1.6970 -8.7871 H 0 0 0 0 0 0 -5.9873 -2.0379 -6.7525 H 0 0 0 0 0 0 -7.8383 -3.3359 -5.7234 H 0 0 0 0 0 0 -9.8088 -2.1539 -4.7635 H 0 0 0 0 0 0 -9.9276 0.3322 -4.8476 H 0 0 0 0 0 0 -8.0794 1.6328 -5.8768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 32 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M END > ZINC02586764 > 17.4743 > 5.32807e-05 > 1 > 11_S_8_12_39 > 11_S_8_12_39 > ZINC02586764-783 $$$$ ZINC02592840 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 1.2123 2.7078 1.5171 C 0 0 0 0 0 0 0.9425 1.3295 1.4132 C 0 0 0 0 0 0 -0.2827 0.8900 0.8743 C 0 0 0 0 0 0 -1.2484 1.8268 0.4460 C 0 0 0 0 0 0 -0.9652 3.2088 0.5365 C 0 0 0 0 0 0 0.2602 3.6471 1.0760 C 0 0 0 0 0 0 -2.4663 1.3635 -0.1050 N 0 0 0 0 0 0 -3.6957 1.7099 0.3122 C 0 0 0 0 0 0 -4.5991 1.0517 -0.4060 N 0 0 0 0 0 0 -3.8519 0.2665 -1.2705 N 0 0 0 0 0 0 -2.5754 0.4356 -1.0825 N 0 0 0 0 0 0 -4.0578 2.8279 1.6379 S 0 0 0 0 0 0 -5.8659 2.9504 1.4300 C 0 0 0 0 0 0 -6.5653 3.9004 2.3807 C 0 0 0 0 0 0 -5.8334 4.2935 3.4842 N 0 0 0 0 0 0 -4.8889 3.9609 3.5994 H 0 0 0 0 0 0 -6.3557 5.1562 4.4255 C 0 0 0 0 0 0 -5.5693 5.4580 5.4095 N 0 0 0 0 0 0 -6.0181 6.3083 6.4273 C 0 0 0 0 0 0 -5.3063 7.5001 6.6777 C 0 0 0 0 0 0 -5.7016 8.3672 7.7145 C 0 0 0 0 0 0 -6.8097 8.0445 8.5231 C 0 0 0 0 0 0 -7.2114 8.9093 9.5622 C 0 0 0 0 0 0 -8.3183 8.5783 10.3682 C 0 0 0 0 0 0 -9.0261 7.3825 10.1384 C 0 0 0 0 0 0 -8.6286 6.5153 9.1018 C 0 0 0 0 0 0 -7.5215 6.8422 8.2916 C 0 0 0 0 0 0 -7.1193 5.9779 7.2529 C 0 0 0 0 0 0 -7.6735 5.6130 4.2082 N 0 0 0 0 0 0 -8.2858 5.1906 3.1422 C 0 0 0 0 0 0 -7.7766 4.3158 2.1701 N 0 0 0 0 0 0 -9.5560 5.6432 2.9458 N 0 0 0 0 0 0 2.1536 3.0445 1.9287 H 0 0 0 0 0 0 1.6770 0.6086 1.7430 H 0 0 0 0 0 0 -0.4827 -0.1690 0.7893 H 0 0 0 0 0 0 -1.6831 3.9381 0.1893 H 0 0 0 0 0 0 0.4725 4.7044 1.1468 H 0 0 0 0 0 0 -6.0794 3.2658 0.4073 H 0 0 0 0 0 0 -6.3063 1.9593 1.5480 H 0 0 0 0 0 0 -4.4522 7.7565 6.0683 H 0 0 0 0 0 0 -5.1487 9.2787 7.8855 H 0 0 0 0 0 0 -6.6734 9.8278 9.7450 H 0 0 0 0 0 0 -8.6240 9.2425 11.1635 H 0 0 0 0 0 0 -9.8748 7.1294 10.7570 H 0 0 0 0 0 0 -9.1763 5.6003 8.9303 H 0 0 0 0 0 0 -7.6631 5.0608 7.0796 H 0 0 0 0 0 0 -10.1081 5.3775 2.1483 H 0 0 0 0 0 0 -10.0010 6.2829 3.5824 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 31 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC02592840 > -56.8503 > 0.000180884 > 1 > ZINC02592840-784 $$$$ ZINC02594036 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.8493 12.2724 -0.6643 C 0 0 0 0 0 0 0.1616 11.9644 0.4436 C 0 0 0 0 0 0 0.4608 10.5774 0.4295 O 0 0 0 0 0 0 1.3344 10.0753 1.3247 C 0 0 0 0 0 0 1.8978 10.7722 2.1712 O 0 0 0 0 0 0 1.5402 8.5991 1.1774 C 0 0 0 0 0 0 0.8571 7.8744 0.1794 C 0 0 0 0 0 0 1.0057 6.5496 0.0045 N 0 0 0 0 0 0 1.8415 5.9464 0.8322 C 0 0 0 0 0 0 2.5439 6.5005 1.8068 N 0 0 0 0 0 0 2.3977 7.8179 1.9828 C 0 0 0 0 0 0 3.1381 8.3007 2.9844 N 0 0 0 0 0 0 2.0763 4.1921 0.6401 S 0 0 0 0 0 0 0.9078 3.8010 -0.7033 C 0 0 0 0 0 0 0.8417 2.3430 -1.1031 C 0 0 0 0 0 0 1.6844 1.4911 -0.4160 N 0 0 0 0 0 0 2.2872 1.8661 0.3014 H 0 0 0 0 0 0 1.7210 0.1388 -0.6866 C 0 0 0 0 0 0 2.5497 -0.5561 0.0264 N 0 0 0 0 0 0 2.6753 -1.9333 -0.1900 C 0 0 0 0 0 0 2.4160 -2.8155 0.8802 C 0 0 0 0 0 0 2.5681 -4.2060 0.7145 C 0 0 0 0 0 0 2.9939 -4.7265 -0.5224 C 0 0 0 0 0 0 3.2720 -3.8536 -1.5914 C 0 0 0 0 0 0 3.1203 -2.4634 -1.4245 C 0 0 0 0 0 0 0.8546 -0.3309 -1.6976 N 0 0 0 0 0 0 0.0958 0.5429 -2.2893 C 0 0 0 0 0 0 0.0415 1.9219 -2.0346 N 0 0 0 0 0 0 -0.7364 0.0724 -3.2605 N 0 0 0 0 0 0 -1.7742 11.7141 -0.5180 H 0 0 0 0 0 0 -1.0982 13.3336 -0.6771 H 0 0 0 0 0 0 -0.4492 12.0113 -1.6443 H 0 0 0 0 0 0 -0.2471 12.2453 1.4154 H 0 0 0 0 0 0 1.0748 12.5419 0.2917 H 0 0 0 0 0 0 0.1699 8.3463 -0.5073 H 0 0 0 0 0 0 3.1189 9.2854 3.2183 H 0 0 0 0 0 0 3.7342 7.6915 3.5221 H 0 0 0 0 0 0 1.1750 4.3892 -1.5821 H 0 0 0 0 0 0 -0.0901 4.1227 -0.4027 H 0 0 0 0 0 0 2.0947 -2.4253 1.8348 H 0 0 0 0 0 0 2.3598 -4.8721 1.5386 H 0 0 0 0 0 0 3.1106 -5.7928 -0.6498 H 0 0 0 0 0 0 3.6031 -4.2481 -2.5405 H 0 0 0 0 0 0 3.3383 -1.8030 -2.2512 H 0 0 0 0 0 0 -1.3663 0.6688 -3.7687 H 0 0 0 0 0 0 -0.7770 -0.9032 -3.5025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02594036 > -195.903 > 0.000103857 > 1 > ZINC02594036-785 $$$$ ZINC02604001 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -10.8756 -5.1610 -1.5955 C 0 0 0 0 0 0 -11.3458 -4.2032 -0.4973 C 0 0 0 0 0 0 -10.3423 -3.2262 -0.2695 O 0 0 0 0 0 0 -10.5408 -2.2722 0.6618 C 0 0 0 0 0 0 -11.5687 -2.2033 1.3387 O 0 0 0 0 0 0 -9.3902 -1.3206 0.7794 C 0 0 0 0 0 0 -8.2501 -1.4673 -0.0368 C 0 0 0 0 0 0 -7.1910 -0.6414 0.0284 N 0 0 0 0 0 0 -7.2726 0.3357 0.9149 C 0 0 0 0 0 0 -8.2764 0.5893 1.7385 N 0 0 0 0 0 0 -9.3306 -0.2308 1.6756 C 0 0 0 0 0 0 -10.2995 0.0901 2.5375 N 0 0 0 0 0 0 -5.8979 1.4605 1.0367 S 0 0 0 0 0 0 -4.7027 0.7199 -0.1233 C 0 0 0 0 0 0 -3.3724 1.4335 -0.2290 C 0 0 0 0 0 0 -3.2390 2.5754 0.5366 N 0 0 0 0 0 0 -4.0096 2.8726 1.1167 H 0 0 0 0 0 0 -2.0762 3.3179 0.5283 C 0 0 0 0 0 0 -2.0698 4.3657 1.2900 N 0 0 0 0 0 0 -0.9416 5.1928 1.3282 C 0 0 0 0 0 0 -0.2802 5.3865 2.5575 C 0 0 0 0 0 0 0.8373 6.2393 2.6458 C 0 0 0 0 0 0 1.3074 6.9271 1.4999 C 0 0 0 0 0 0 0.6329 6.7449 0.2771 C 0 0 0 0 0 0 -0.4844 5.8932 0.1887 C 0 0 0 0 0 0 2.3909 7.7782 1.4946 O 0 0 0 0 0 0 3.0929 7.9741 2.7129 C 0 0 0 0 0 0 -1.0306 2.8529 -0.2986 N 0 0 0 0 0 0 -1.2454 1.7687 -0.9826 C 0 0 0 0 0 0 -2.4178 0.9973 -0.9931 N 0 0 0 0 0 0 -0.2254 1.3331 -1.7744 N 0 0 0 0 0 0 -11.6286 -5.9242 -1.7920 H 0 0 0 0 0 0 -10.6891 -4.6277 -2.5279 H 0 0 0 0 0 0 -9.9543 -5.6673 -1.3065 H 0 0 0 0 0 0 -11.5429 -4.7537 0.4238 H 0 0 0 0 0 0 -12.2760 -3.7165 -0.7947 H 0 0 0 0 0 0 -8.1618 -2.2580 -0.7672 H 0 0 0 0 0 0 -11.1540 -0.4505 2.5851 H 0 0 0 0 0 0 -10.2004 0.8853 3.1486 H 0 0 0 0 0 0 -5.1547 0.6812 -1.1152 H 0 0 0 0 0 0 -4.5183 -0.3122 0.1774 H 0 0 0 0 0 0 -0.6284 4.8743 3.4423 H 0 0 0 0 0 0 1.3140 6.3491 3.6069 H 0 0 0 0 0 0 0.9772 7.2661 -0.6034 H 0 0 0 0 0 0 -0.9842 5.7720 -0.7611 H 0 0 0 0 0 0 2.4495 8.4114 3.4775 H 0 0 0 0 0 0 3.5140 7.0391 3.0850 H 0 0 0 0 0 0 3.9199 8.6637 2.5446 H 0 0 0 0 0 0 -0.2938 0.5026 -2.3370 H 0 0 0 0 0 0 0.6557 1.8161 -1.8248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02604001 > -197.468 > 0.000105379 > 1 > ZINC02604001-786 $$$$ ZINC02617304 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.2728 2.4910 0.7158 C 0 0 0 0 0 0 -0.4669 3.9949 0.6128 C 0 0 0 0 0 0 -0.2265 4.7878 1.7539 C 0 0 0 0 0 0 -0.4142 6.1804 1.7064 C 0 0 0 0 0 0 -0.8449 6.7900 0.5148 C 0 0 0 0 0 0 -1.0847 6.0122 -0.6367 C 0 0 0 0 0 0 -0.8887 4.6098 -0.5937 C 0 0 0 0 0 0 -1.1343 3.8790 -1.6964 N 0 0 0 0 0 0 -0.2921 3.1955 -2.5623 C 0 0 0 0 0 0 1.0118 2.9899 -2.3534 N 0 0 0 0 0 0 1.5977 2.2727 -3.3864 N 0 0 0 0 0 0 0.7203 1.9616 -4.3473 C 0 0 0 0 0 0 -0.9184 2.5314 -4.0609 S 0 0 0 0 0 0 1.1060 1.0597 -5.8120 S 0 0 0 0 0 0 2.8756 0.7234 -5.4958 C 0 0 0 0 0 0 3.5832 -0.0814 -6.5872 C 0 0 0 0 0 0 4.7302 -0.4726 -6.3863 O 0 0 0 0 0 0 2.8833 -0.3177 -7.7108 N 0 0 0 0 0 0 3.2566 -1.0247 -8.8852 C 0 0 0 0 0 0 4.5984 -1.2938 -9.2466 C 0 0 0 0 0 0 4.8900 -1.9875 -10.4375 C 0 0 0 0 0 0 3.8478 -2.4266 -11.2853 C 0 0 0 0 0 0 2.5131 -2.1323 -10.9377 C 0 0 0 0 0 0 2.2198 -1.4385 -9.7475 C 0 0 0 0 0 0 4.1416 -3.1574 -12.5624 C 0 0 0 0 0 0 3.4194 -3.0661 -13.5476 O 0 0 0 0 0 0 5.1894 -3.9706 -12.5422 N 0 0 0 0 0 0 -1.5356 6.7026 -1.9132 C 0 0 0 0 0 0 0.6868 2.2063 0.2850 H 0 0 0 0 0 0 -0.2891 2.1608 1.7542 H 0 0 0 0 0 0 -1.0620 1.9571 0.1868 H 0 0 0 0 0 0 0.1022 4.3287 2.6746 H 0 0 0 0 0 0 -0.2277 6.7810 2.5849 H 0 0 0 0 0 0 -0.9850 7.8607 0.4900 H 0 0 0 0 0 0 -2.0151 4.1139 -2.1229 H 0 0 0 0 0 0 3.4068 1.6682 -5.3754 H 0 0 0 0 0 0 2.9747 0.1796 -4.5556 H 0 0 0 0 0 0 1.9331 0.0224 -7.6751 H 0 0 0 0 0 0 5.4232 -0.9654 -8.6319 H 0 0 0 0 0 0 5.9231 -2.1629 -10.6981 H 0 0 0 0 0 0 1.7092 -2.4433 -11.5906 H 0 0 0 0 0 0 1.1877 -1.2317 -9.5046 H 0 0 0 0 0 0 5.7224 -4.0751 -11.6958 H 0 0 0 0 0 0 5.3927 -4.4985 -13.3746 H 0 0 0 0 0 0 -2.5369 6.3737 -2.1903 H 0 0 0 0 0 0 -1.5564 7.7861 -1.7951 H 0 0 0 0 0 0 -0.8523 6.4692 -2.7303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02617304 > -47.7447 > 7.9493e-05 > 1 > ZINC02617304-787 $$$$ ZINC02617526 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3378 4.2128 -2.8108 C 0 0 0 0 0 0 2.5336 3.9718 -1.9041 C 0 0 0 0 0 0 3.7957 4.4772 -2.2825 C 0 0 0 0 0 0 4.9218 4.2684 -1.4648 C 0 0 0 0 0 0 4.7895 3.5541 -0.2605 C 0 0 0 0 0 0 3.5335 3.0485 0.1233 C 0 0 0 0 0 0 2.3983 3.2443 -0.6953 C 0 0 0 0 0 0 1.1827 2.7880 -0.3304 N 0 0 0 0 0 0 0.7037 1.6302 0.2333 C 0 0 0 0 0 0 -0.6136 1.5617 0.2409 N 0 0 0 0 0 0 -1.0513 0.4276 0.7792 C 0 0 0 0 0 0 -0.3258 -0.5709 1.2712 N 0 0 0 0 0 0 0.9621 -0.3233 1.1816 C 0 0 0 0 0 0 1.5677 0.7305 0.6809 N 0 0 0 0 0 0 1.7743 -1.2944 1.6718 N 0 0 0 0 0 0 -2.5547 0.2270 0.7829 C 0 0 0 0 0 0 -3.0894 -0.4883 -0.8026 S 0 0 0 0 0 0 -4.8866 -0.5977 -0.5025 C 0 0 0 0 0 0 -5.7022 -1.1768 -1.6621 C 0 0 0 0 0 0 -6.9101 -1.3384 -1.5101 O 0 0 0 0 0 0 -5.0171 -1.4742 -2.7792 N 0 0 0 0 0 0 -5.4457 -2.0301 -4.0164 C 0 0 0 0 0 0 -6.8084 -2.1484 -4.3849 C 0 0 0 0 0 0 -7.1667 -2.6966 -5.6307 C 0 0 0 0 0 0 -6.1708 -3.1278 -6.5245 C 0 0 0 0 0 0 -4.8144 -3.0077 -6.1722 C 0 0 0 0 0 0 -4.4458 -2.4598 -4.9252 C 0 0 0 0 0 0 -2.9703 -2.3448 -4.5774 C 0 0 0 0 0 0 0.6043 4.8458 -2.3114 H 0 0 0 0 0 0 1.6327 4.7052 -3.7375 H 0 0 0 0 0 0 0.8624 3.2669 -3.0725 H 0 0 0 0 0 0 3.9081 5.0291 -3.2042 H 0 0 0 0 0 0 5.8856 4.6573 -1.7602 H 0 0 0 0 0 0 5.6494 3.3936 0.3727 H 0 0 0 0 0 0 3.4498 2.5088 1.0554 H 0 0 0 0 0 0 0.4242 3.3183 -0.7202 H 0 0 0 0 0 0 1.3565 -2.1980 1.8138 H 0 0 0 0 0 0 2.7398 -1.2474 1.3922 H 0 0 0 0 0 0 -2.8416 -0.4337 1.6018 H 0 0 0 0 0 0 -3.0545 1.1825 0.9451 H 0 0 0 0 0 0 -5.0636 -1.2144 0.3792 H 0 0 0 0 0 0 -5.2729 0.3971 -0.2790 H 0 0 0 0 0 0 -4.0250 -1.3060 -2.6951 H 0 0 0 0 0 0 -7.6028 -1.8205 -3.7325 H 0 0 0 0 0 0 -8.2095 -2.7833 -5.8990 H 0 0 0 0 0 0 -6.4473 -3.5484 -7.4806 H 0 0 0 0 0 0 -4.0580 -3.3403 -6.8681 H 0 0 0 0 0 0 -2.7479 -2.9001 -3.6655 H 0 0 0 0 0 0 -2.3411 -2.7461 -5.3722 H 0 0 0 0 0 0 -2.6928 -1.3010 -4.4276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02617526 > -206.079 > 7.37171e-05 > 1 > ZINC02617526-788 $$$$ ZINC02618049 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.1425 2.6042 -9.0625 C 0 0 0 0 0 0 3.4244 1.1035 -8.9737 C 0 0 0 0 0 0 3.2987 0.7072 -7.6163 O 0 0 0 0 0 0 3.5001 -0.6235 -7.3001 C 0 0 0 0 0 0 3.8484 -1.6209 -8.2452 C 0 0 0 0 0 0 4.0441 -2.9542 -7.8362 C 0 0 0 0 0 0 3.8986 -3.3046 -6.4817 C 0 0 0 0 0 0 3.5530 -2.3226 -5.5354 C 0 0 0 0 0 0 3.3460 -0.9872 -5.9431 C 0 0 0 0 0 0 3.0210 -0.0105 -5.0783 N 0 0 0 0 0 0 2.3475 0.0632 -3.8673 C 0 0 0 0 0 0 1.9639 -0.9865 -3.1336 N 0 0 0 0 0 0 1.3109 -0.6012 -1.9719 N 0 0 0 0 0 0 1.2185 0.7288 -1.8614 C 0 0 0 0 0 0 1.9332 1.6295 -3.1914 S 0 0 0 0 0 0 0.4526 1.5782 -0.5194 S 0 0 0 0 0 0 -0.0314 0.1410 0.5028 C 0 0 0 0 0 0 -0.7460 0.4918 1.8089 C 0 0 0 0 0 0 -1.0189 -0.4097 2.5966 O 0 0 0 0 0 0 -1.0256 1.7916 2.0120 N 0 0 0 0 0 0 -1.6681 2.4316 3.1078 C 0 0 0 0 0 0 -1.5651 3.8504 3.1678 C 0 0 0 0 0 0 -2.1745 4.5933 4.2067 C 0 0 0 0 0 0 -2.8887 3.8677 5.1702 C 0 0 0 0 0 0 -3.0023 2.4960 5.1193 C 0 0 0 0 0 0 -2.4102 1.7322 4.1019 C 0 0 0 0 0 0 -3.7775 2.1238 6.2210 N 0 0 0 0 0 0 -4.0308 1.1773 6.4544 H 0 0 0 0 0 0 -4.1253 3.2150 6.9206 C 0 0 0 0 0 0 -4.8022 3.2363 7.9394 O 0 0 0 0 0 0 -3.5970 4.2818 6.3002 N 0 0 0 0 0 0 -3.6963 5.2360 6.6050 H 0 0 0 0 0 0 2.1364 2.8338 -8.7110 H 0 0 0 0 0 0 3.8483 3.1708 -8.4550 H 0 0 0 0 0 0 3.2268 2.9567 -10.0906 H 0 0 0 0 0 0 4.4314 0.8972 -9.3397 H 0 0 0 0 0 0 2.7135 0.5593 -9.5975 H 0 0 0 0 0 0 3.9739 -1.3898 -9.2912 H 0 0 0 0 0 0 4.3097 -3.7088 -8.5626 H 0 0 0 0 0 0 4.0527 -4.3258 -6.1647 H 0 0 0 0 0 0 3.4536 -2.6079 -4.4989 H 0 0 0 0 0 0 3.0897 0.8800 -5.5517 H 0 0 0 0 0 0 -0.6873 -0.5097 -0.0768 H 0 0 0 0 0 0 0.8581 -0.4404 0.7489 H 0 0 0 0 0 0 -0.6812 2.3931 1.2770 H 0 0 0 0 0 0 -1.0081 4.3850 2.4120 H 0 0 0 0 0 0 -2.0923 5.6693 4.2523 H 0 0 0 0 0 0 -2.5346 0.6602 4.0959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 M END > ZINC02618049 > -18.6746 > 0.000148459 > 1 > ZINC02618049-789 $$$$ ZINC02618801 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.9721 5.5986 -4.0684 C 0 0 0 0 0 0 -6.6438 4.8831 -4.2016 C 0 0 0 0 0 0 -6.2727 4.3010 -5.4289 C 0 0 0 0 0 0 -5.0372 3.6351 -5.5491 C 0 0 0 0 0 0 -4.1495 3.5338 -4.4529 C 0 0 0 0 0 0 -4.5384 4.1235 -3.2276 C 0 0 0 0 0 0 -5.7721 4.7919 -3.0992 C 0 0 0 0 0 0 -2.8592 2.8207 -4.5797 C 0 0 0 0 0 0 -2.2928 2.1040 -3.5135 C 0 0 0 0 0 0 -1.0639 1.4341 -3.6943 C 0 0 0 0 0 0 -0.4304 1.5147 -4.9650 C 0 0 0 0 0 0 0.8128 0.8929 -5.2533 C 0 0 0 0 0 0 1.3984 1.0110 -6.5271 C 0 0 0 0 0 0 0.7530 1.7535 -7.5288 C 0 0 0 0 0 0 -0.4761 2.3750 -7.2466 C 0 0 0 0 0 0 -1.0805 2.2684 -5.9791 C 0 0 0 0 0 0 -2.2535 2.8970 -5.7780 N 0 0 0 0 0 0 -0.4996 0.6615 -2.5371 C 0 0 0 0 0 0 -0.0530 -0.4767 -2.6525 O 0 0 0 0 0 0 -0.5155 1.3264 -1.3777 N 0 0 0 0 0 0 -0.0151 0.7862 -0.1211 C 0 0 0 0 0 0 -0.1909 1.7952 1.0225 C 0 0 0 0 0 0 0.3253 1.2548 2.3422 C 0 0 0 0 0 0 -0.5345 0.5252 3.1926 C 0 0 0 0 0 0 -0.0533 0.0181 4.4164 C 0 0 0 0 0 0 1.2876 0.2384 4.7836 C 0 0 0 0 0 0 2.1509 0.9671 3.9432 C 0 0 0 0 0 0 1.6686 1.4739 2.7196 C 0 0 0 0 0 0 1.8801 -0.3930 6.3510 S 0 0 0 0 0 0 1.7092 -1.8505 6.3894 O 0 0 0 0 0 0 3.1723 0.2353 6.6545 O 0 0 0 0 0 0 0.7715 0.2565 7.4631 N 0 0 0 0 0 0 -8.7498 4.8954 -3.7697 H 0 0 0 0 0 0 -7.9166 6.3893 -3.3197 H 0 0 0 0 0 0 -8.2653 6.0533 -5.0152 H 0 0 0 0 0 0 -6.9302 4.3609 -6.2843 H 0 0 0 0 0 0 -4.7629 3.1923 -6.4959 H 0 0 0 0 0 0 -3.8792 4.0758 -2.3748 H 0 0 0 0 0 0 -6.0440 5.2359 -2.1524 H 0 0 0 0 0 0 -2.8276 2.0263 -2.5786 H 0 0 0 0 0 0 1.3390 0.3102 -4.5121 H 0 0 0 0 0 0 2.3434 0.5269 -6.7351 H 0 0 0 0 0 0 1.1973 1.8465 -8.5096 H 0 0 0 0 0 0 -0.9779 2.9490 -8.0097 H 0 0 0 0 0 0 -0.8780 2.2660 -1.4049 H 0 0 0 0 0 0 -0.5443 -0.1407 0.1090 H 0 0 0 0 0 0 1.0391 0.5262 -0.2359 H 0 0 0 0 0 0 0.3344 2.7232 0.7910 H 0 0 0 0 0 0 -1.2438 2.0573 1.1361 H 0 0 0 0 0 0 -1.5628 0.3478 2.9112 H 0 0 0 0 0 0 -0.6979 -0.5431 5.0776 H 0 0 0 0 0 0 3.1772 1.1295 4.2400 H 0 0 0 0 0 0 2.3356 2.0275 2.0738 H 0 0 0 0 0 0 0.8750 -0.2497 8.3397 H 0 0 0 0 0 0 0.9851 1.2426 7.5923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02618801 > -52.3942 > 6.00667e-05 > 1 > ZINC02618801-790 $$$$ ZINC02619398 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.9010 -13.2315 2.0243 C 0 0 0 0 0 0 -4.0891 -12.5700 1.6569 C 0 0 0 0 0 0 -4.0292 -11.3665 0.9271 C 0 0 0 0 0 0 -2.7805 -10.8244 0.5599 C 0 0 0 0 0 0 -1.5922 -11.4848 0.9340 C 0 0 0 0 0 0 -1.6524 -12.6884 1.6636 C 0 0 0 0 0 0 -2.7110 -9.5233 -0.2079 C 0 0 0 0 0 0 -2.3791 -8.4134 0.6590 N 0 0 0 0 0 0 -2.1912 -7.0678 0.4006 C 0 0 0 0 0 0 -2.2874 -6.5272 -0.8162 N 0 0 0 0 0 0 -2.0522 -5.1597 -0.7939 N 0 0 0 0 0 0 -1.7850 -4.7112 0.4387 C 0 0 0 0 0 0 -1.8014 -5.9456 1.6917 S 0 0 0 0 0 0 -1.4381 -3.0314 0.8472 S 0 0 0 0 0 0 -1.5136 -2.2978 -0.8264 C 0 0 0 0 0 0 -1.2442 -0.7931 -0.8823 C 0 0 0 0 0 0 -1.1690 -0.2446 -1.9782 O 0 0 0 0 0 0 -1.0985 -0.1629 0.2969 N 0 0 0 0 0 0 -0.8411 1.2073 0.5790 C 0 0 0 0 0 0 -0.4533 1.5225 1.9122 C 0 0 0 0 0 0 -0.1835 2.8537 2.3093 C 0 0 0 0 0 0 -0.3214 3.8476 1.3304 C 0 0 0 0 0 0 -0.7032 3.5568 0.0393 C 0 0 0 0 0 0 -0.9781 2.2475 -0.3840 C 0 0 0 0 0 0 -0.7408 4.7753 -0.6442 N 0 0 0 0 0 0 -0.9849 4.8844 -1.6152 H 0 0 0 0 0 0 -0.3966 5.7720 0.1859 C 0 0 0 0 0 0 -0.3298 6.9601 -0.0983 O 0 0 0 0 0 0 -0.1392 5.2309 1.3871 N 0 0 0 0 0 0 0.1435 5.7457 2.2047 H 0 0 0 0 0 0 -2.9475 -14.1551 2.5830 H 0 0 0 0 0 0 -5.0469 -12.9858 1.9350 H 0 0 0 0 0 0 -4.9432 -10.8605 0.6510 H 0 0 0 0 0 0 -0.6335 -11.0685 0.6597 H 0 0 0 0 0 0 -0.7410 -13.1953 1.9460 H 0 0 0 0 0 0 -3.6645 -9.3264 -0.7005 H 0 0 0 0 0 0 -1.9610 -9.6048 -0.9964 H 0 0 0 0 0 0 -2.2867 -8.6872 1.6258 H 0 0 0 0 0 0 -2.4990 -2.4804 -1.2566 H 0 0 0 0 0 0 -0.7873 -2.7960 -1.4698 H 0 0 0 0 0 0 -1.1425 -0.7861 1.0907 H 0 0 0 0 0 0 -0.3543 0.7368 2.6471 H 0 0 0 0 0 0 0.1139 3.0904 3.3202 H 0 0 0 0 0 0 -1.2849 2.0677 -1.4030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC02619398 > -17.6796 > 8.87621e-05 > 1 > ZINC02619398-791 $$$$ ZINC02622048 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9376 9.1813 -0.9310 C 0 0 0 0 0 0 4.0430 7.9365 -0.9692 C 0 0 0 0 0 0 4.2640 7.0116 0.2360 C 0 0 0 0 0 0 3.3720 5.7865 0.1822 C 0 0 0 0 0 0 3.8148 4.6145 -0.4624 C 0 0 0 0 0 0 2.9834 3.4787 -0.5147 C 0 0 0 0 0 0 1.6973 3.4956 0.0737 C 0 0 0 0 0 0 1.2627 4.6768 0.7163 C 0 0 0 0 0 0 2.0919 5.8144 0.7703 C 0 0 0 0 0 0 0.8208 2.3142 0.0241 C 0 0 0 0 0 0 -0.4919 2.1651 0.5620 C 0 0 0 0 0 0 -0.8288 0.8850 0.2240 C 0 0 0 0 0 0 0.2227 0.3080 -0.4585 N 0 0 0 0 0 0 1.2247 1.2035 -0.5910 N 0 0 0 0 0 0 0.3472 -0.9911 -1.0084 C 0 0 0 0 0 0 -0.0600 -2.1264 -0.2722 C 0 0 0 0 0 0 0.0582 -3.4141 -0.8314 C 0 0 0 0 0 0 0.5892 -3.5742 -2.1261 C 0 0 0 0 0 0 1.0089 -2.4471 -2.8590 C 0 0 0 0 0 0 0.8914 -1.1593 -2.3000 C 0 0 0 0 0 0 -1.9992 0.2346 0.4466 N 0 0 0 0 0 0 -3.0419 0.5829 1.2165 C 0 0 0 0 0 0 -3.1017 1.6172 1.8764 O 0 0 0 0 0 0 -4.2167 -0.3950 1.2540 C 0 0 0 0 0 0 -3.9163 -1.9837 0.3989 S 0 0 0 0 0 0 -5.4863 -2.7323 0.6587 C 0 0 0 0 0 0 -5.7735 -3.9363 0.1494 N 0 0 0 0 0 0 -5.1779 -4.5238 -0.4059 H 0 0 0 0 0 0 -7.0257 -4.1376 0.5627 C 0 0 0 0 0 0 -7.5214 -3.1415 1.2881 N 0 0 0 0 0 0 -6.5013 -2.2083 1.3529 N 0 0 0 0 0 0 -7.7024 -5.2925 0.2395 N 0 0 0 0 0 0 4.7568 9.8162 -1.7988 H 0 0 0 0 0 0 4.7465 9.7778 -0.0384 H 0 0 0 0 0 0 5.9935 8.9091 -0.9335 H 0 0 0 0 0 0 4.2313 7.3845 -1.8910 H 0 0 0 0 0 0 2.9971 8.2444 -1.0051 H 0 0 0 0 0 0 4.0724 7.5511 1.1646 H 0 0 0 0 0 0 5.3060 6.6917 0.2788 H 0 0 0 0 0 0 4.7924 4.5806 -0.9208 H 0 0 0 0 0 0 3.3390 2.5877 -1.0120 H 0 0 0 0 0 0 0.2863 4.7210 1.1745 H 0 0 0 0 0 0 1.7397 6.7086 1.2639 H 0 0 0 0 0 0 -1.0872 2.8884 1.0979 H 0 0 0 0 0 0 -0.4460 -2.0178 0.7309 H 0 0 0 0 0 0 -0.2481 -4.2801 -0.2627 H 0 0 0 0 0 0 0.6860 -4.5620 -2.5536 H 0 0 0 0 0 0 1.4264 -2.5681 -3.8481 H 0 0 0 0 0 0 1.2187 -0.2949 -2.8607 H 0 0 0 0 0 0 -2.0987 -0.6589 -0.0138 H 0 0 0 0 0 0 -4.4663 -0.5908 2.2977 H 0 0 0 0 0 0 -5.0816 0.0971 0.8075 H 0 0 0 0 0 0 -7.3185 -6.0415 -0.3135 H 0 0 0 0 0 0 -8.6503 -5.4063 0.5711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02622048 > -40.5668 > 0.000106924 > 1 > ZINC02622048-792 $$$$ ZINC02622179 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.6738 -2.0737 4.3347 C 0 0 0 0 0 0 -6.0810 -0.7388 3.9344 C 0 0 0 0 0 0 -6.2875 0.4010 4.7381 C 0 0 0 0 0 0 -5.7341 1.6397 4.3615 C 0 0 0 0 0 0 -4.9763 1.7438 3.1788 C 0 0 0 0 0 0 -4.7722 0.6092 2.3631 C 0 0 0 0 0 0 -5.3184 -0.6328 2.7527 C 0 0 0 0 0 0 -4.0107 0.7036 1.1713 N 0 0 0 0 0 0 -3.9957 1.6789 0.1797 C 0 0 0 0 0 0 -3.0041 1.3615 -0.7025 C 0 0 0 0 0 0 -2.4723 0.1346 -0.2246 C 0 0 0 0 0 0 -3.0882 -0.2573 0.8848 N 0 0 0 0 0 0 -2.5334 2.1653 -1.8735 C 0 0 0 0 0 0 -2.6470 3.3877 -1.8872 O 0 0 0 0 0 0 -2.0509 1.4953 -2.9129 N 0 0 0 0 0 0 -4.7478 2.8119 0.1257 N 0 0 0 0 0 0 -6.1007 2.9278 0.0211 C 0 0 0 0 0 0 -7.1514 1.6293 -0.1459 S 0 0 0 0 0 0 -6.3922 4.2613 0.0271 N 0 0 0 0 0 0 -7.5638 4.9321 -0.0403 C 0 0 0 0 0 0 -8.6857 4.4346 -0.1117 O 0 0 0 0 0 0 -7.3165 6.3660 -0.0107 C 0 0 0 0 0 0 -8.3450 7.2381 -0.0315 C 0 0 0 0 0 0 -8.2483 8.7084 -0.0097 C 0 0 0 0 0 0 -7.0132 9.3961 -0.0006 C 0 0 0 0 0 0 -6.9738 10.8044 0.0242 C 0 0 0 0 0 0 -8.1731 11.5569 0.0418 C 0 0 0 0 0 0 -9.4009 10.8692 0.0339 C 0 0 0 0 0 0 -9.4400 9.4622 0.0086 C 0 0 0 0 0 0 -8.2279 12.9330 0.0666 O 0 0 0 0 0 0 -7.0041 13.6529 0.0713 C 0 0 0 0 0 0 -5.9365 -2.6653 4.8776 H 0 0 0 0 0 0 -7.5474 -1.9399 4.9731 H 0 0 0 0 0 0 -6.9853 -2.6359 3.4537 H 0 0 0 0 0 0 -6.8701 0.3297 5.6455 H 0 0 0 0 0 0 -5.8920 2.5099 4.9814 H 0 0 0 0 0 0 -4.5489 2.6951 2.9034 H 0 0 0 0 0 0 -5.1560 -1.5009 2.1301 H 0 0 0 0 0 0 -1.6648 -0.4633 -0.6210 H 0 0 0 0 0 0 -2.0324 0.4887 -2.9169 H 0 0 0 0 0 0 -1.7616 2.0247 -3.7204 H 0 0 0 0 0 0 -4.1986 3.6314 -0.0824 H 0 0 0 0 0 0 -5.6046 4.8772 0.1022 H 0 0 0 0 0 0 -6.3039 6.7330 0.0272 H 0 0 0 0 0 0 -9.3528 6.8433 -0.0700 H 0 0 0 0 0 0 -6.0763 8.8633 -0.0154 H 0 0 0 0 0 0 -6.0077 11.2847 0.0289 H 0 0 0 0 0 0 -10.3241 11.4299 0.0473 H 0 0 0 0 0 0 -10.3991 8.9646 0.0037 H 0 0 0 0 0 0 -7.2159 14.7219 0.0899 H 0 0 0 0 0 0 -6.4079 13.4197 0.9545 H 0 0 0 0 0 0 -6.4182 13.4487 -0.8259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02622179 > 2.52727 > 0.000140557 > 1 > ZINC02622179-793 $$$$ ZINC02624838 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.7796 2.9393 2.9869 C 0 0 0 0 0 0 -7.9823 3.3104 1.6431 C 0 0 0 0 0 0 -6.9232 3.8655 0.8982 C 0 0 0 0 0 0 -5.6579 4.0472 1.4908 C 0 0 0 0 0 0 -5.4598 3.6816 2.8399 C 0 0 0 0 0 0 -6.5182 3.1262 3.5856 C 0 0 0 0 0 0 -4.6427 4.5951 0.7496 O 0 0 0 0 0 0 -3.4909 3.8644 0.6083 C 0 0 0 0 0 0 -3.5139 2.5624 0.0652 C 0 0 0 0 0 0 -2.3167 1.8337 -0.0777 C 0 0 0 0 0 0 -1.0844 2.3939 0.3241 C 0 0 0 0 0 0 -1.0637 3.7093 0.8459 C 0 0 0 0 0 0 -2.2620 4.4370 0.9883 C 0 0 0 0 0 0 0.1833 1.6087 0.1495 C 0 0 0 0 0 0 0.3127 0.7910 -0.7589 O 0 0 0 0 0 0 1.1227 1.8227 1.0726 N 0 0 0 0 0 0 2.4776 1.2938 1.0328 C 0 0 0 0 0 0 3.4617 2.4595 1.1126 C 0 0 0 0 0 0 3.1499 3.4594 1.7604 O 0 0 0 0 0 0 4.6350 2.2930 0.4792 N 0 0 0 0 0 0 5.7311 3.1920 0.3780 C 0 0 0 0 0 0 6.9926 2.6418 0.0580 C 0 0 0 0 0 0 8.1214 3.4748 -0.0754 C 0 0 0 0 0 0 7.9880 4.8641 0.0982 C 0 0 0 0 0 0 6.7362 5.4292 0.4042 C 0 0 0 0 0 0 5.6080 4.5953 0.5395 C 0 0 0 0 0 0 9.4364 5.9042 -0.0641 S 0 0 0 0 0 0 10.1776 5.5255 -1.2735 O 0 0 0 0 0 0 9.0527 7.2974 0.1964 O 0 0 0 0 0 0 10.3862 5.4237 1.2593 N 0 0 0 0 0 0 -8.5919 2.5140 3.5587 H 0 0 0 0 0 0 -8.9498 3.1711 1.1833 H 0 0 0 0 0 0 -7.0777 4.1525 -0.1316 H 0 0 0 0 0 0 -4.4937 3.8261 3.3007 H 0 0 0 0 0 0 -6.3617 2.8450 4.6168 H 0 0 0 0 0 0 -4.4512 2.1227 -0.2434 H 0 0 0 0 0 0 -2.3430 0.8383 -0.4991 H 0 0 0 0 0 0 -0.1315 4.1775 1.1286 H 0 0 0 0 0 0 -2.2415 5.4413 1.3857 H 0 0 0 0 0 0 0.9550 2.5415 1.7611 H 0 0 0 0 0 0 2.6291 0.6369 1.8894 H 0 0 0 0 0 0 2.6594 0.7039 0.1323 H 0 0 0 0 0 0 4.7667 1.3927 0.0458 H 0 0 0 0 0 0 7.1110 1.5769 -0.0813 H 0 0 0 0 0 0 9.0919 3.0633 -0.3135 H 0 0 0 0 0 0 6.6436 6.4985 0.5282 H 0 0 0 0 0 0 4.6565 5.0573 0.7583 H 0 0 0 0 0 0 9.9846 5.8200 2.1059 H 0 0 0 0 0 0 11.3290 5.7777 1.1133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02624838 > -39.3664 > 5.34137e-05 > 1 > ZINC02624838-794 $$$$ ZINC02627970 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3611 2.6484 -3.3608 C 0 0 0 0 0 0 0.1427 1.7569 -2.4940 C 0 0 0 0 0 0 1.1081 2.0945 -1.3758 C 0 0 0 0 0 0 0.5992 1.6907 -0.0697 N 0 0 0 0 0 0 -0.3178 2.4764 0.5304 C 0 0 0 0 0 0 0.0318 3.7705 0.9738 C 0 0 0 0 0 0 -0.9234 4.5855 1.6124 C 0 0 0 0 0 0 -2.2356 4.1132 1.8079 C 0 0 0 0 0 0 -2.5934 2.8283 1.3568 C 0 0 0 0 0 0 -1.6398 2.0167 0.7134 C 0 0 0 0 0 0 1.0228 0.0919 0.4820 S 0 0 0 0 0 0 0.0236 -0.8097 -0.1111 O 0 0 0 0 0 0 2.4578 -0.0677 0.1993 O 0 0 0 0 0 0 0.7909 0.1762 2.2587 C 0 0 0 0 0 0 1.8247 0.6837 3.0680 C 0 0 0 0 0 0 1.6324 0.7870 4.4597 C 0 0 0 0 0 0 0.4082 0.3866 5.0341 C 0 0 0 0 0 0 -0.6302 -0.1349 4.2227 C 0 0 0 0 0 0 -0.4283 -0.2358 2.8287 C 0 0 0 0 0 0 -1.9557 -0.5318 4.8058 C 0 0 0 0 0 0 -2.9816 -0.4232 4.1365 O 0 0 0 0 0 0 -1.8884 -1.0349 6.0488 N 0 0 0 0 0 0 -2.8760 -1.4949 6.8635 C 0 0 0 0 0 0 -2.7436 -1.7691 8.2136 C 0 0 0 0 0 0 -3.9378 -2.3082 8.7933 C 0 0 0 0 0 0 -4.9747 -2.4067 7.9067 C 0 0 0 0 0 0 -4.5082 -1.8613 6.3265 S 0 0 0 0 0 0 -1.4728 -1.5597 8.9804 C 0 0 0 0 0 0 -0.3675 -1.4917 8.4503 O 0 0 0 0 0 0 -1.6123 -1.3619 10.2860 N 0 0 0 0 0 0 -1.0462 2.3395 -4.1368 H 0 0 0 0 0 0 -0.1008 3.6953 -3.3078 H 0 0 0 0 0 0 -0.1407 0.7160 -2.5751 H 0 0 0 0 0 0 1.3332 3.1611 -1.3861 H 0 0 0 0 0 0 2.0519 1.5903 -1.5847 H 0 0 0 0 0 0 1.0387 4.1370 0.8389 H 0 0 0 0 0 0 -0.6475 5.5714 1.9563 H 0 0 0 0 0 0 -2.9684 4.7349 2.3020 H 0 0 0 0 0 0 -3.5987 2.4606 1.5045 H 0 0 0 0 0 0 -1.9269 1.0347 0.3644 H 0 0 0 0 0 0 2.7527 0.9967 2.6114 H 0 0 0 0 0 0 2.4200 1.1830 5.0847 H 0 0 0 0 0 0 0.2743 0.4963 6.1016 H 0 0 0 0 0 0 -1.2130 -0.6135 2.1878 H 0 0 0 0 0 0 -0.9609 -1.0617 6.4519 H 0 0 0 0 0 0 -3.9984 -2.6082 9.8288 H 0 0 0 0 0 0 -5.9785 -2.7725 8.0708 H 0 0 0 0 0 0 -2.5286 -1.3476 10.7002 H 0 0 0 0 0 0 -0.7812 -1.1893 10.8280 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02627970 > -13.0868 > 9.23032e-05 > 1 > ZINC02627970-795 $$$$ ZINC02628211 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.9914 1.9647 -3.9319 C 0 0 0 0 0 0 -3.0676 1.5488 -2.4585 C 0 0 0 0 0 0 -1.9422 0.5835 -2.0620 C 0 0 0 0 0 0 -2.0205 0.1686 -0.5784 C 0 0 0 0 0 0 -0.9139 -0.7396 -0.1910 N 0 0 0 0 0 0 -1.1195 -2.0813 -0.3024 C 0 0 0 0 0 0 -2.1485 -2.5819 -0.7651 O 0 0 0 0 0 0 -0.0151 -2.9679 0.1909 C 0 0 0 0 0 0 -0.1318 -4.3750 0.1678 C 0 0 0 0 0 0 0.9232 -5.1769 0.6450 C 0 0 0 0 0 0 2.0930 -4.5730 1.1447 C 0 0 0 0 0 0 2.2090 -3.1694 1.1665 C 0 0 0 0 0 0 1.1562 -2.3618 0.6901 C 0 0 0 0 0 0 1.2966 -0.9718 0.7133 N 0 0 0 0 0 0 0.3270 -0.2178 0.2885 C 0 0 0 0 0 0 0.4581 1.6091 0.2301 S 0 0 0 0 0 0 2.1362 1.8668 0.8925 C 0 0 0 0 0 0 2.5793 3.3283 0.9589 C 0 0 0 0 0 0 3.4847 3.6341 1.7294 O 0 0 0 0 0 0 1.9560 4.1923 0.1356 N 0 0 0 0 0 0 2.1446 5.5925 -0.0362 C 0 0 0 0 0 0 1.4940 6.1892 -1.1536 C 0 0 0 0 0 0 1.6005 7.5750 -1.4195 C 0 0 0 0 0 0 2.3722 8.3340 -0.5290 C 0 0 0 0 0 0 3.0010 7.7709 0.5593 C 0 0 0 0 0 0 2.9136 6.4007 0.8495 C 0 0 0 0 0 0 3.6631 8.8129 1.2143 N 0 0 0 0 0 0 4.2169 8.7104 2.0493 H 0 0 0 0 0 0 3.4539 9.9658 0.5599 C 0 0 0 0 0 0 3.8932 11.0643 0.8710 O 0 0 0 0 0 0 2.6739 9.6971 -0.4990 N 0 0 0 0 0 0 2.3558 10.3769 -1.1699 H 0 0 0 0 0 0 -2.0516 2.4710 -4.1540 H 0 0 0 0 0 0 -3.0696 1.0990 -4.5905 H 0 0 0 0 0 0 -3.8036 2.6466 -4.1860 H 0 0 0 0 0 0 -4.0348 1.0811 -2.2677 H 0 0 0 0 0 0 -3.0276 2.4400 -1.8308 H 0 0 0 0 0 0 -0.9792 1.0477 -2.2754 H 0 0 0 0 0 0 -1.9959 -0.3082 -2.6894 H 0 0 0 0 0 0 -2.9838 -0.3173 -0.4089 H 0 0 0 0 0 0 -2.0876 1.0392 0.0727 H 0 0 0 0 0 0 -1.0306 -4.8387 -0.2145 H 0 0 0 0 0 0 0.8338 -6.2537 0.6280 H 0 0 0 0 0 0 2.9032 -5.1864 1.5113 H 0 0 0 0 0 0 3.1110 -2.7143 1.5502 H 0 0 0 0 0 0 2.1881 1.4426 1.8960 H 0 0 0 0 0 0 2.8537 1.3203 0.2798 H 0 0 0 0 0 0 1.2574 3.7688 -0.4557 H 0 0 0 0 0 0 0.9046 5.5827 -1.8259 H 0 0 0 0 0 0 1.1087 8.0250 -2.2693 H 0 0 0 0 0 0 3.4158 6.0080 1.7201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 M END > ZINC02628211 > 6.0546 > 0.000130242 > 1 > ZINC02628211-796 $$$$ ZINC02629128 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.4990 5.6409 0.3905 C 0 0 0 0 0 0 6.5178 4.2041 0.1950 N 0 0 0 0 0 0 7.6645 3.5515 0.0071 C 0 0 0 0 0 0 8.9774 4.0653 -0.0394 C 0 0 0 0 0 0 10.0288 3.1439 -0.2540 C 0 0 0 0 0 0 9.7749 1.7571 -0.4162 C 0 0 0 0 0 0 8.4593 1.2400 -0.3699 C 0 0 0 0 0 0 7.4070 2.1491 -0.1570 C 0 0 0 0 0 0 5.9892 2.0090 -0.0516 C 0 0 0 0 0 0 5.4924 3.2560 0.1585 C 0 0 0 0 0 0 3.7695 3.2494 0.3126 S 0 0 0 0 0 0 3.7656 1.4819 0.0703 C 0 0 0 0 0 0 5.0362 0.9628 -0.1053 C 0 0 0 0 0 0 2.4716 0.7701 0.1006 C 0 0 0 0 0 0 2.4343 -0.4600 0.1467 O 0 0 0 0 0 0 1.3546 1.5052 0.0421 N 0 0 0 0 0 0 0.1075 0.8928 0.0494 N 0 0 0 0 0 0 -1.0816 1.5799 -0.1377 C 0 0 0 0 0 0 -1.1518 2.9083 -0.3475 C 0 0 0 0 0 0 -2.2849 0.7261 -0.1468 C 0 0 0 0 0 0 -2.4252 -0.3281 0.7827 C 0 0 0 0 0 0 -3.5767 -1.1393 0.7865 C 0 0 0 0 0 0 -4.6195 -0.9080 -0.1435 C 0 0 0 0 0 0 -4.4811 0.1477 -1.0650 C 0 0 0 0 0 0 -3.3300 0.9587 -1.0664 C 0 0 0 0 0 0 -5.7778 -1.6498 -0.2129 O 0 0 0 0 0 0 -5.9448 -2.7229 0.7145 C 0 0 0 0 0 0 -7.2902 -3.4065 0.4602 C 0 0 0 0 0 0 -7.6637 -4.3492 1.1471 O 0 0 0 0 0 0 -8.0367 -2.9388 -0.5334 N 0 0 0 0 0 0 7.0757 5.9039 1.2778 H 0 0 0 0 0 0 6.9203 6.1414 -0.4818 H 0 0 0 0 0 0 5.4720 5.9794 0.5271 H 0 0 0 0 0 0 9.1851 5.1177 0.0828 H 0 0 0 0 0 0 11.0468 3.5034 -0.2951 H 0 0 0 0 0 0 10.6026 1.0819 -0.5782 H 0 0 0 0 0 0 8.2663 0.1845 -0.4930 H 0 0 0 0 0 0 5.2811 -0.0776 -0.2601 H 0 0 0 0 0 0 1.3589 2.5118 -0.0066 H 0 0 0 0 0 0 0.1298 -0.1227 0.0709 H 0 0 0 0 0 0 -2.1035 3.3962 -0.5009 H 0 0 0 0 0 0 -0.2780 3.5401 -0.3685 H 0 0 0 0 0 0 -1.6503 -0.5144 1.5121 H 0 0 0 0 0 0 -3.6335 -1.9305 1.5183 H 0 0 0 0 0 0 -5.2666 0.3379 -1.7811 H 0 0 0 0 0 0 -3.2483 1.7558 -1.7905 H 0 0 0 0 0 0 -5.1515 -3.4630 0.5986 H 0 0 0 0 0 0 -5.9304 -2.3540 1.7412 H 0 0 0 0 0 0 -7.6735 -2.1594 -1.0619 H 0 0 0 0 0 0 -8.9264 -3.3664 -0.7272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02629128 > 16.5504 > 0.000127408 > 1 > ZINC02629128-797 $$$$ ZINC02629853 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.4437 4.4701 1.5568 C 0 0 0 0 0 0 -0.6576 3.6209 0.5790 C 0 0 0 0 0 0 -1.2507 3.1883 -0.6223 C 0 0 0 0 0 0 -0.5188 2.3981 -1.5283 C 0 0 0 0 0 0 0.8207 2.0340 -1.2449 C 0 0 0 0 0 0 1.4164 2.4778 -0.0432 C 0 0 0 0 0 0 0.6744 3.2656 0.8687 C 0 0 0 0 0 0 2.7563 2.0629 0.1650 N 0 0 0 0 0 0 3.6752 2.4604 1.0621 C 0 0 0 0 0 0 3.4593 3.2850 1.9487 O 0 0 0 0 0 0 5.0684 1.8069 0.9575 C 0 0 1 0 0 0 5.0833 1.0360 1.7291 H 0 0 0 0 0 0 5.3276 1.1535 -0.4055 C 0 0 0 0 0 0 5.4026 1.9352 -1.5822 C 0 0 0 0 0 0 5.6686 1.3280 -2.8240 C 0 0 0 0 0 0 5.8710 -0.0629 -2.8982 C 0 0 0 0 0 0 5.8082 -0.8460 -1.7301 C 0 0 0 0 0 0 5.5385 -0.2405 -0.4880 C 0 0 0 0 0 0 6.4381 2.9500 1.3193 S 0 0 0 0 0 0 7.6945 1.7280 1.4024 C 0 0 0 0 0 0 7.7710 0.7537 2.3097 N 0 0 0 0 0 0 8.8697 -0.0175 1.9453 N 0 0 0 0 0 0 9.3937 0.5436 0.8452 C 0 0 0 0 0 0 8.6753 1.6259 0.4964 N 0 0 0 0 0 0 8.8381 2.4418 -0.6454 N 0 0 0 0 0 0 10.5531 -0.0042 0.1457 C 0 0 0 0 0 0 10.7469 -1.3973 0.0755 C 0 0 0 0 0 0 11.8682 -1.8981 -0.6115 C 0 0 0 0 0 0 12.7588 -0.9840 -1.1987 C 0 0 0 0 0 0 12.5881 0.3500 -1.1352 N 0 0 0 0 0 0 11.5103 0.8238 -0.4748 C 0 0 0 0 0 0 1.6031 1.2597 -2.0800 O 0 0 0 0 0 0 1.0437 0.8191 -3.3081 C 0 0 0 0 0 0 -1.2357 5.5270 1.3880 H 0 0 0 0 0 0 -2.5162 4.3081 1.4459 H 0 0 0 0 0 0 -1.1719 4.2277 2.5847 H 0 0 0 0 0 0 -2.2709 3.4587 -0.8539 H 0 0 0 0 0 0 -1.0108 2.0837 -2.4352 H 0 0 0 0 0 0 1.1068 3.6044 1.7977 H 0 0 0 0 0 0 3.0944 1.4184 -0.5377 H 0 0 0 0 0 0 5.2539 3.0057 -1.5338 H 0 0 0 0 0 0 5.7178 1.9298 -3.7205 H 0 0 0 0 0 0 6.0766 -0.5295 -3.8511 H 0 0 0 0 0 0 5.9695 -1.9133 -1.7860 H 0 0 0 0 0 0 5.5064 -0.8526 0.4034 H 0 0 0 0 0 0 8.2200 2.0691 -1.3537 H 0 0 0 0 0 0 8.4790 3.3541 -0.3977 H 0 0 0 0 0 0 10.0445 -2.0754 0.5386 H 0 0 0 0 0 0 12.0453 -2.9609 -0.6839 H 0 0 0 0 0 0 13.6306 -1.3327 -1.7324 H 0 0 0 0 0 0 11.4272 1.8995 -0.4352 H 0 0 0 0 0 0 0.7592 1.6604 -3.9414 H 0 0 0 0 0 0 1.7865 0.2347 -3.8511 H 0 0 0 0 0 0 0.1760 0.1788 -3.1440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02629853 > 11_R_19_9_13_12 > -9.83427 > 0.000103696 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC02629853-798 $$$$ ZINC02629854 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.7094 -2.9101 -1.5184 C 0 0 0 0 0 0 0.7679 -2.1669 -0.5931 C 0 0 0 0 0 0 1.1713 -1.8380 0.7150 C 0 0 0 0 0 0 0.2979 -1.1407 1.5705 C 0 0 0 0 0 0 -0.9943 -0.7651 1.1275 C 0 0 0 0 0 0 -1.3986 -1.1022 -0.1835 C 0 0 0 0 0 0 -0.5141 -1.7954 -1.0435 C 0 0 0 0 0 0 -2.7019 -0.6806 -0.5502 N 0 0 0 0 0 0 -3.4761 -1.0185 -1.5958 C 0 0 0 0 0 0 -3.1220 -1.7762 -2.4976 O 0 0 0 0 0 0 -4.8799 -0.3814 -1.6434 C 0 0 2 0 0 0 -4.7798 0.4906 -2.2912 H 0 0 0 0 0 0 -5.3788 0.0738 -0.2668 C 0 0 0 0 0 0 -5.6049 -0.8630 0.7687 C 0 0 0 0 0 0 -6.0956 -0.4379 2.0178 C 0 0 0 0 0 0 -6.3732 0.9243 2.2385 C 0 0 0 0 0 0 -6.1601 1.8611 1.2096 C 0 0 0 0 0 0 -5.6650 1.4380 -0.0386 C 0 0 0 0 0 0 -6.1488 -1.4535 -2.3886 S 0 0 0 0 0 0 -7.3892 -0.2195 -2.5110 C 0 0 0 0 0 0 -7.3590 0.8319 -3.3305 N 0 0 0 0 0 0 -8.5021 1.5705 -3.0411 N 0 0 0 0 0 0 -9.1452 0.9242 -2.0584 C 0 0 0 0 0 0 -8.4742 -0.1927 -1.7265 N 0 0 0 0 0 0 -8.8104 -1.1436 -0.7363 N 0 0 0 0 0 0 -10.3852 1.4050 -1.4587 C 0 0 0 0 0 0 -10.6066 1.3495 -0.0688 C 0 0 0 0 0 0 -11.8254 1.8265 0.4475 C 0 0 0 0 0 0 -12.7778 2.3415 -0.4483 C 0 0 0 0 0 0 -12.5766 2.4022 -1.7779 N 0 0 0 0 0 0 -11.4027 1.9477 -2.2670 C 0 0 0 0 0 0 -1.9067 -0.0772 1.9042 O 0 0 0 0 0 0 -1.5421 0.2529 3.2359 C 0 0 0 0 0 0 1.1549 -3.5741 -2.1826 H 0 0 0 0 0 0 2.2707 -2.2039 -2.1306 H 0 0 0 0 0 0 2.4184 -3.5162 -0.9537 H 0 0 0 0 0 0 2.1542 -2.1159 1.0674 H 0 0 0 0 0 0 0.6464 -0.9046 2.5637 H 0 0 0 0 0 0 -0.7977 -2.0466 -2.0542 H 0 0 0 0 0 0 -3.1491 -0.0975 0.1449 H 0 0 0 0 0 0 -5.4000 -1.9128 0.6058 H 0 0 0 0 0 0 -6.2591 -1.1576 2.8075 H 0 0 0 0 0 0 -6.7501 1.2512 3.1972 H 0 0 0 0 0 0 -6.3780 2.9066 1.3766 H 0 0 0 0 0 0 -5.5196 2.1671 -0.8246 H 0 0 0 0 0 0 -8.8064 -2.0459 -1.1919 H 0 0 0 0 0 0 -8.0450 -1.1480 -0.0752 H 0 0 0 0 0 0 -9.8532 0.9566 0.5979 H 0 0 0 0 0 0 -12.0284 1.8003 1.5078 H 0 0 0 0 0 0 -13.7247 2.7154 -0.0875 H 0 0 0 0 0 0 -11.2809 2.0127 -3.3386 H 0 0 0 0 0 0 -0.6746 0.9137 3.2596 H 0 0 0 0 0 0 -2.3690 0.7776 3.7145 H 0 0 0 0 0 0 -1.3337 -0.6408 3.8257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02629854 > 11_S_19_9_13_12 > -8.89922 > 0.000145008 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC02629854-799 $$$$ ZINC02631218 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 11.3364 2.4676 -1.7668 C 0 0 0 0 0 0 11.2418 1.2695 -0.8180 C 0 0 0 0 0 0 10.0562 0.5454 -1.0986 O 0 0 0 0 0 0 9.7685 -0.5564 -0.3801 C 0 0 0 0 0 0 10.4807 -0.9806 0.5307 O 0 0 0 0 0 0 8.4921 -1.2091 -0.7986 C 0 0 0 0 0 0 8.0672 -2.3830 -0.1315 C 0 0 0 0 0 0 6.8683 -3.0252 -0.5021 C 0 0 0 0 0 0 6.0884 -2.4950 -1.5464 C 0 0 0 0 0 0 6.4942 -1.3272 -2.2198 C 0 0 0 0 0 0 7.6941 -0.6871 -1.8478 C 0 0 0 0 0 0 4.5434 -3.2891 -1.9826 S 0 0 0 0 0 0 4.8122 -4.6893 -2.3323 O 0 0 0 0 0 0 3.7992 -2.4022 -2.8885 O 0 0 0 0 0 0 3.6945 -3.2994 -0.4987 N 0 0 1 0 0 0 3.2304 -2.0561 -0.0378 N 0 0 0 0 0 0 1.9134 -1.8330 -0.0192 C 0 0 0 0 0 0 1.1061 -2.7463 -0.2021 O 0 0 0 0 0 0 1.5293 -0.4221 0.2855 C 0 0 0 0 0 0 2.2305 0.7030 -0.2554 C 0 0 0 0 0 0 1.7207 1.9142 0.1383 C 0 0 0 0 0 0 0.3405 1.6957 1.1850 S 0 0 0 0 0 0 0.4621 -0.0396 1.0709 C 0 0 0 0 0 0 -0.4691 -0.8121 1.7527 N 0 0 0 0 0 0 2.1863 3.2591 -0.2028 C 0 0 0 0 0 0 3.5267 3.4654 -0.6019 C 0 0 0 0 0 0 3.9914 4.7511 -0.9423 C 0 0 0 0 0 0 3.1169 5.8519 -0.8917 C 0 0 0 0 0 0 1.7787 5.6621 -0.5014 C 0 0 0 0 0 0 1.3182 4.3750 -0.1611 C 0 0 0 0 0 0 11.3632 2.1427 -2.8072 H 0 0 0 0 0 0 10.4829 3.1344 -1.6434 H 0 0 0 0 0 0 12.2413 3.0438 -1.5735 H 0 0 0 0 0 0 11.2320 1.6099 0.2186 H 0 0 0 0 0 0 12.1104 0.6211 -0.9426 H 0 0 0 0 0 0 8.6641 -2.7981 0.6697 H 0 0 0 0 0 0 6.5420 -3.9221 0.0052 H 0 0 0 0 0 0 5.8860 -0.9299 -3.0203 H 0 0 0 0 0 0 7.9932 0.2055 -2.3793 H 0 0 0 0 0 0 2.8698 -3.8974 -0.6098 H 0 0 0 0 0 0 3.9075 -1.3238 0.1058 H 0 0 0 0 0 0 3.0706 0.5849 -0.9234 H 0 0 0 0 0 0 -1.2911 -0.4011 2.1719 H 0 0 0 0 0 0 -0.5774 -1.7925 1.5207 H 0 0 0 0 0 0 4.2152 2.6354 -0.6422 H 0 0 0 0 0 0 5.0196 4.8924 -1.2418 H 0 0 0 0 0 0 3.4705 6.8392 -1.1530 H 0 0 0 0 0 0 1.1017 6.5033 -0.4647 H 0 0 0 0 0 0 0.2841 4.2545 0.1253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02631218 > 11.1013 > 0.000169326 > 1 > 15_R_12_16_40 > 15_R_12_16_40 > ZINC02631218-800 $$$$ ZINC02632162 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.7048 1.2723 -1.9412 C 0 0 0 0 0 0 0.4674 1.0795 -0.4370 C 0 0 0 0 0 0 1.7622 1.3234 0.3580 C 0 0 0 0 0 0 -0.7084 1.9558 0.0467 C 0 0 0 0 0 0 -0.9558 1.8389 1.4799 N 0 0 0 0 0 0 -1.5204 0.8163 2.1597 C 0 0 0 0 0 0 -1.5660 1.0290 3.4778 N 0 0 0 0 0 0 -1.0119 2.2701 3.6799 N 0 0 0 0 0 0 -0.6627 2.7071 2.4700 C 0 0 0 0 0 0 0.1176 4.2614 2.1664 S 0 0 0 0 0 0 0.4935 4.7406 3.8900 C 0 0 0 0 0 0 1.2680 6.0507 4.0361 C 0 0 0 0 0 0 1.7427 6.3423 5.1310 O 0 0 0 0 0 0 1.3856 6.8057 2.9297 N 0 0 0 0 0 0 2.0376 8.0541 2.7446 C 0 0 0 0 0 0 2.3542 8.9382 3.8035 C 0 0 0 0 0 0 2.9872 10.1686 3.5391 C 0 0 0 0 0 0 3.3173 10.5352 2.2146 C 0 0 0 0 0 0 2.9748 9.6656 1.1583 C 0 0 0 0 0 0 2.3414 8.4353 1.4209 C 0 0 0 0 0 0 3.9821 11.8465 1.9146 C 0 0 0 0 0 0 3.7934 12.4488 0.8647 O 0 0 0 0 0 0 4.8480 12.2829 2.8198 N 0 0 0 0 0 0 -2.0153 -0.4160 1.5577 C 0 0 0 0 0 0 -3.0777 -0.3905 0.6310 C 0 0 0 0 0 0 -3.5396 -1.5856 0.0447 C 0 0 0 0 0 0 -2.9445 -2.8267 0.3833 C 0 0 0 0 0 0 -1.8898 -2.8425 1.3177 C 0 0 0 0 0 0 -1.4284 -1.6487 1.9052 C 0 0 0 0 0 0 -3.3291 -4.0406 -0.1413 O 0 0 0 0 0 0 -4.4116 -4.0620 -1.0600 C 0 0 0 0 0 0 0.9993 2.2971 -2.1709 H 0 0 0 0 0 0 1.4938 0.6122 -2.3035 H 0 0 0 0 0 0 -0.1950 1.0479 -2.5151 H 0 0 0 0 0 0 0.1906 0.0341 -0.2894 H 0 0 0 0 0 0 1.6447 1.0726 1.4127 H 0 0 0 0 0 0 2.5785 0.7094 -0.0240 H 0 0 0 0 0 0 2.0766 2.3659 0.2964 H 0 0 0 0 0 0 -0.5214 3.0004 -0.2010 H 0 0 0 0 0 0 -1.6209 1.6901 -0.4859 H 0 0 0 0 0 0 -0.4367 4.8311 4.4519 H 0 0 0 0 0 0 1.0753 3.9478 4.3620 H 0 0 0 0 0 0 0.9933 6.3773 2.1039 H 0 0 0 0 0 0 2.1082 8.6994 4.8275 H 0 0 0 0 0 0 3.2005 10.8320 4.3639 H 0 0 0 0 0 0 3.2019 9.9467 0.1392 H 0 0 0 0 0 0 2.0956 7.7872 0.5924 H 0 0 0 0 0 0 5.0315 11.7309 3.6403 H 0 0 0 0 0 0 5.3332 13.1443 2.6315 H 0 0 0 0 0 0 -3.5463 0.5479 0.3734 H 0 0 0 0 0 0 -4.3547 -1.5241 -0.6598 H 0 0 0 0 0 0 -1.4333 -3.7836 1.5881 H 0 0 0 0 0 0 -0.6223 -1.6767 2.6246 H 0 0 0 0 0 0 -5.3277 -3.6821 -0.6058 H 0 0 0 0 0 0 -4.1848 -3.4840 -1.9568 H 0 0 0 0 0 0 -4.5997 -5.0899 -1.3699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02632162 > -23.1653 > 8.64135e-05 > 1 > ZINC02632162-801 $$$$ ZINC02632319 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.4571 3.3753 0.8975 C 0 0 0 0 0 0 0.8929 3.6921 1.1439 C 0 0 0 0 0 0 1.8356 2.6594 1.3033 C 0 0 0 0 0 0 1.4149 1.3212 1.2142 C 0 0 0 0 0 0 0.0556 0.9690 0.9675 C 0 0 0 0 0 0 -0.8683 2.0287 0.8107 C 0 0 0 0 0 0 -0.0377 -0.4671 0.9365 C 0 0 0 0 0 0 1.2292 -0.9460 1.1558 C 0 0 0 0 0 0 2.0925 0.1247 1.3218 N 0 0 0 0 0 0 3.0820 0.0248 1.4925 H 0 0 0 0 0 0 -1.2694 -1.2860 0.7055 C 0 0 0 0 0 0 -1.5984 -1.4161 -0.7879 C 0 0 0 0 0 0 -2.8074 -2.2028 -0.9853 N 0 0 0 0 0 0 -3.2926 -2.5356 -2.1864 C 0 0 0 0 0 0 -2.7379 -2.2369 -3.2409 O 0 0 0 0 0 0 -4.5351 -3.3796 -2.1696 C 0 0 0 0 0 0 -5.5297 -3.2017 -1.1803 C 0 0 0 0 0 0 -6.6950 -3.9939 -1.1901 C 0 0 0 0 0 0 -6.8867 -4.9728 -2.1874 C 0 0 0 0 0 0 -5.9079 -5.1313 -3.1921 C 0 0 0 0 0 0 -4.7436 -4.3391 -3.1829 C 0 0 0 0 0 0 -8.0079 -5.7147 -2.1625 N 0 0 0 0 0 0 -8.3002 -7.2870 -2.8023 S 0 0 0 0 0 0 -9.5307 -7.7368 -2.1361 O 0 0 0 0 0 0 -8.2066 -7.1700 -4.2643 O 0 0 0 0 0 0 -6.9744 -8.3293 -2.2260 C 0 0 0 0 0 0 -6.8831 -8.9151 -0.9909 C 0 0 0 0 0 0 -5.6949 -9.6905 -0.8307 C 0 0 0 0 0 0 -4.9007 -9.6834 -1.9493 C 0 0 0 0 0 0 -5.6023 -8.7235 -3.2284 S 0 0 0 0 0 0 -1.1807 4.1690 0.7728 H 0 0 0 0 0 0 1.2032 4.7259 1.2084 H 0 0 0 0 0 0 2.8716 2.8969 1.4903 H 0 0 0 0 0 0 -1.9048 1.7983 0.6190 H 0 0 0 0 0 0 1.5849 -1.9666 1.2048 H 0 0 0 0 0 0 -1.1423 -2.2773 1.1423 H 0 0 0 0 0 0 -2.1108 -0.8305 1.2292 H 0 0 0 0 0 0 -1.7363 -0.4291 -1.2340 H 0 0 0 0 0 0 -0.7672 -1.8871 -1.3166 H 0 0 0 0 0 0 -3.2992 -2.5422 -0.1755 H 0 0 0 0 0 0 -5.4155 -2.4480 -0.4152 H 0 0 0 0 0 0 -7.4394 -3.8400 -0.4224 H 0 0 0 0 0 0 -6.0399 -5.8475 -3.9899 H 0 0 0 0 0 0 -4.0057 -4.4658 -3.9632 H 0 0 0 0 0 0 -8.7337 -5.4205 -1.5322 H 0 0 0 0 0 0 -7.6280 -8.8106 -0.2156 H 0 0 0 0 0 0 -5.4709 -10.2198 0.0848 H 0 0 0 0 0 0 -3.9546 -10.1824 -2.1076 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02632319 > -12.3762 > 7.63772e-05 > 1 > ZINC02632319-802 $$$$ ZINC02633561 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.1918 -4.9028 -0.7336 C 0 0 0 0 0 0 -0.6687 -4.7569 0.7016 C 0 0 0 0 0 0 -1.1144 -5.8993 1.3993 C 0 0 0 0 0 0 -1.5510 -5.7956 2.7334 C 0 0 0 0 0 0 -1.5420 -4.5478 3.3830 C 0 0 0 0 0 0 -1.1002 -3.4016 2.6969 C 0 0 0 0 0 0 -0.6660 -3.4961 1.3544 C 0 0 0 0 0 0 -0.2445 -2.3097 0.6760 N 0 0 0 0 0 0 1.0723 -1.9688 0.7616 C 0 0 0 0 0 0 1.9187 -2.6252 1.3768 O 0 0 0 0 0 0 1.4856 -0.7164 0.0453 C 0 0 0 0 0 0 2.8246 -0.2678 0.0560 C 0 0 0 0 0 0 3.1778 0.9120 -0.6274 C 0 0 0 0 0 0 2.1938 1.6426 -1.3209 C 0 0 0 0 0 0 0.8584 1.1948 -1.3313 C 0 0 0 0 0 0 0.4992 0.0146 -0.6490 C 0 0 0 0 0 0 -0.8313 -0.4102 -0.6734 N 0 0 0 0 0 0 -1.1670 -1.5000 -0.0488 C 0 0 0 0 0 0 -2.8798 -2.1498 -0.0165 S 0 0 0 0 0 0 -3.7552 -0.9029 -1.0153 C 0 0 0 0 0 0 -5.2494 -1.1662 -1.2055 C 0 0 0 0 0 0 -5.8473 -0.5489 -2.0832 O 0 0 0 0 0 0 -5.8208 -2.0716 -0.3901 N 0 0 0 0 0 0 -7.1687 -2.5170 -0.3334 C 0 0 0 0 0 0 -8.2602 -1.7869 -0.8616 C 0 0 0 0 0 0 -9.5725 -2.2872 -0.7499 C 0 0 0 0 0 0 -9.8163 -3.5245 -0.1118 C 0 0 0 0 0 0 -8.7305 -4.2361 0.4391 C 0 0 0 0 0 0 -7.4179 -3.7376 0.3285 C 0 0 0 0 0 0 -11.2089 -4.0659 0.0262 C 0 0 0 0 0 0 -11.5483 -4.7578 0.9783 O 0 0 0 0 0 0 -12.0356 -3.8161 -0.9806 N 0 0 0 0 0 0 0.8532 -4.6028 -0.8178 H 0 0 0 0 0 0 -0.2691 -5.9351 -1.0758 H 0 0 0 0 0 0 -0.7872 -4.2834 -1.4041 H 0 0 0 0 0 0 -1.1184 -6.8663 0.9173 H 0 0 0 0 0 0 -1.8855 -6.6768 3.2617 H 0 0 0 0 0 0 -1.8689 -4.4708 4.4098 H 0 0 0 0 0 0 -1.0930 -2.4491 3.2073 H 0 0 0 0 0 0 3.5807 -0.8283 0.5884 H 0 0 0 0 0 0 4.2024 1.2552 -0.6190 H 0 0 0 0 0 0 2.4628 2.5478 -1.8456 H 0 0 0 0 0 0 0.1096 1.7617 -1.8661 H 0 0 0 0 0 0 -3.6358 0.0766 -0.5514 H 0 0 0 0 0 0 -3.2884 -0.8474 -1.9994 H 0 0 0 0 0 0 -5.1780 -2.5426 0.2289 H 0 0 0 0 0 0 -8.1174 -0.8322 -1.3454 H 0 0 0 0 0 0 -10.3888 -1.7011 -1.1450 H 0 0 0 0 0 0 -8.9086 -5.1725 0.9498 H 0 0 0 0 0 0 -6.6060 -4.3078 0.7563 H 0 0 0 0 0 0 -11.7067 -3.3027 -1.7804 H 0 0 0 0 0 0 -12.9671 -4.1939 -0.9301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02633561 > 2.71135 > 8.10241e-05 > 1 > ZINC02633561-803 $$$$ ZINC02634709 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.8252 1.5358 -0.0128 C 0 0 0 0 0 0 -4.5200 0.8394 0.3118 C 0 0 0 0 0 0 -4.5123 -0.5266 0.6585 C 0 0 0 0 0 0 -3.2982 -1.1682 0.9680 C 0 0 0 0 0 0 -2.0875 -0.4494 0.9236 C 0 0 0 0 0 0 -2.0817 0.9177 0.5583 C 0 0 0 0 0 0 -3.3065 1.5565 0.2657 C 0 0 0 0 0 0 -0.8039 1.7055 0.5163 C 0 0 0 0 0 0 -0.7823 2.9127 0.7454 O 0 0 0 0 0 0 0.2819 1.0248 0.1513 N 0 0 0 0 0 0 1.6062 1.6098 0.0265 C 0 0 0 0 0 0 2.6161 0.5129 -0.2988 C 0 0 0 0 0 0 2.2771 -0.6662 -0.4281 O 0 0 0 0 0 0 3.8506 0.9763 -0.4180 O 0 0 0 0 0 0 4.8930 0.0618 -0.7103 C 0 0 0 0 0 0 6.2393 0.7457 -0.6939 C 0 0 0 0 0 0 6.7447 1.0747 -1.8779 N 0 0 0 0 0 0 7.8876 1.7110 -1.7549 C 0 0 0 0 0 0 8.5475 2.0179 -0.6604 N 0 0 0 0 0 0 7.9091 1.6213 0.4308 C 0 0 0 0 0 0 6.7579 0.9837 0.5073 N 0 0 0 0 0 0 8.4671 1.8816 1.6588 N 0 0 0 0 0 0 9.5093 2.6159 2.0992 C 0 0 0 0 0 0 10.7521 2.6052 1.4269 C 0 0 0 0 0 0 11.8375 3.3563 1.9152 C 0 0 0 0 0 0 11.6929 4.1208 3.0868 C 0 0 0 0 0 0 10.4623 4.1309 3.7691 C 0 0 0 0 0 0 9.3696 3.3810 3.2841 C 0 0 0 0 0 0 8.0532 3.4162 4.0429 C 0 0 0 0 0 0 8.4675 2.0909 -2.9221 N 0 0 0 0 0 0 -6.0271 1.4766 -1.0824 H 0 0 0 0 0 0 -6.6569 1.0753 0.5211 H 0 0 0 0 0 0 -5.7849 2.5876 0.2720 H 0 0 0 0 0 0 -5.4366 -1.0851 0.6956 H 0 0 0 0 0 0 -3.2971 -2.2125 1.2450 H 0 0 0 0 0 0 -1.1690 -0.9562 1.1815 H 0 0 0 0 0 0 -3.3078 2.6058 0.0034 H 0 0 0 0 0 0 0.2024 0.0415 -0.0655 H 0 0 0 0 0 0 1.6078 2.3609 -0.7641 H 0 0 0 0 0 0 1.8859 2.1040 0.9577 H 0 0 0 0 0 0 4.9005 -0.7458 0.0235 H 0 0 0 0 0 0 4.7239 -0.3917 -1.6883 H 0 0 0 0 0 0 7.8255 1.6249 2.3876 H 0 0 0 0 0 0 10.8837 2.0188 0.5295 H 0 0 0 0 0 0 12.7804 3.3430 1.3890 H 0 0 0 0 0 0 12.5255 4.6981 3.4625 H 0 0 0 0 0 0 10.3627 4.7203 4.6688 H 0 0 0 0 0 0 7.8210 2.4308 4.4468 H 0 0 0 0 0 0 8.0906 4.1207 4.8740 H 0 0 0 0 0 0 7.2417 3.7234 3.3823 H 0 0 0 0 0 0 9.4232 2.4035 -2.8829 H 0 0 0 0 0 0 8.1074 1.6966 -3.7742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02634709 > -249.415 > 9.0351e-05 > 1 > ZINC02634709-804 $$$$ ZINC02635796 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.2006 0.6432 -0.8282 C 0 0 0 0 0 0 2.2030 1.4278 -1.4381 C 0 0 0 0 0 0 0.8456 1.0798 -1.2959 C 0 0 0 0 0 0 0.4779 -0.0543 -0.5436 C 0 0 0 0 0 0 1.4781 -0.8396 0.0667 C 0 0 0 0 0 0 2.8392 -0.4911 -0.0756 C 0 0 0 0 0 0 1.0548 -2.0443 0.8549 C 0 0 0 0 0 0 1.9100 -2.7479 1.4028 O 0 0 0 0 0 0 -0.2837 -2.2801 0.9293 N 0 0 0 0 0 0 -1.2193 -1.4184 0.2878 C 0 0 0 0 0 0 -0.8750 -0.3768 -0.4101 N 0 0 0 0 0 0 -2.9630 -1.9061 0.5672 S 0 0 0 0 0 0 -3.8434 -0.6428 -0.4034 C 0 0 0 0 0 0 -5.3599 -0.8226 -0.4324 C 0 0 0 0 0 0 -6.0725 0.1743 -0.5171 O 0 0 0 0 0 0 -5.8176 -2.0878 -0.3968 N 0 0 0 0 0 0 -7.1540 -2.5715 -0.4118 C 0 0 0 0 0 0 -8.2853 -1.7728 -0.1175 C 0 0 0 0 0 0 -9.5778 -2.3331 -0.1372 C 0 0 0 0 0 0 -9.7632 -3.6979 -0.4537 C 0 0 0 0 0 0 -8.6329 -4.4982 -0.7193 C 0 0 0 0 0 0 -7.3401 -3.9399 -0.7000 C 0 0 0 0 0 0 -11.1317 -4.3132 -0.4668 C 0 0 0 0 0 0 -11.3212 -5.4879 -0.1761 O 0 0 0 0 0 0 -12.1195 -3.5328 -0.8846 N 0 0 0 0 0 0 -0.6954 -3.4783 1.5849 C 0 0 0 0 0 0 -0.7702 -3.5384 2.9956 C 0 0 0 0 0 0 -1.1753 -4.7299 3.6284 C 0 0 0 0 0 0 -1.5032 -5.8625 2.8572 C 0 0 0 0 0 0 -1.4251 -5.8051 1.4517 C 0 0 0 0 0 0 -1.0210 -4.6166 0.8156 C 0 0 0 0 0 0 -0.9625 -4.5608 -0.5364 F 0 0 0 0 0 0 4.2422 0.9096 -0.9378 H 0 0 0 0 0 0 2.4785 2.2981 -2.0160 H 0 0 0 0 0 0 0.0864 1.6883 -1.7663 H 0 0 0 0 0 0 3.6059 -1.0946 0.3905 H 0 0 0 0 0 0 -3.6118 0.3417 0.0050 H 0 0 0 0 0 0 -3.4782 -0.6554 -1.4307 H 0 0 0 0 0 0 -5.0995 -2.7952 -0.3758 H 0 0 0 0 0 0 -8.1877 -0.7292 0.1412 H 0 0 0 0 0 0 -10.4212 -1.7057 0.1101 H 0 0 0 0 0 0 -8.7617 -5.5489 -0.9402 H 0 0 0 0 0 0 -6.4946 -4.5780 -0.9123 H 0 0 0 0 0 0 -11.9212 -2.5927 -1.1815 H 0 0 0 0 0 0 -13.0437 -3.9285 -0.9342 H 0 0 0 0 0 0 -0.5106 -2.6769 3.5943 H 0 0 0 0 0 0 -1.2285 -4.7768 4.7070 H 0 0 0 0 0 0 -1.8102 -6.7772 3.3437 H 0 0 0 0 0 0 -1.6730 -6.6721 0.8575 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 M END > ZINC02635796 > -10.0652 > 0.000218 > 1 > ZINC02635796-805 $$$$ ZINC02636334 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.8780 -0.6659 -10.5498 C 0 0 0 0 0 0 4.9546 -0.8797 -9.3684 C 0 0 0 0 0 0 5.4474 -0.7636 -8.0545 C 0 0 0 0 0 0 4.5886 -0.9645 -6.9583 C 0 0 0 0 0 0 3.2274 -1.2790 -7.1615 C 0 0 0 0 0 0 2.7327 -1.4042 -8.4825 C 0 0 0 0 0 0 3.5994 -1.2029 -9.5778 C 0 0 0 0 0 0 1.2757 -1.7461 -8.7459 C 0 0 0 0 0 0 2.4014 -1.4895 -6.1189 N 0 0 0 0 0 0 2.2743 -0.9338 -4.8514 C 0 0 0 0 0 0 3.1053 -0.0322 -4.3185 N 0 0 0 0 0 0 2.7233 0.3370 -3.0370 N 0 0 0 0 0 0 1.6120 -0.2927 -2.6394 C 0 0 0 0 0 0 0.9349 -1.4062 -3.8198 S 0 0 0 0 0 0 0.8339 -0.0741 -1.0727 S 0 0 0 0 0 0 1.9495 1.1880 -0.3610 C 0 0 0 0 0 0 1.5791 1.6537 1.0482 C 0 0 0 0 0 0 2.1884 2.6006 1.5392 O 0 0 0 0 0 0 0.5858 0.9863 1.6613 N 0 0 0 0 0 0 0.0192 1.1777 2.9501 C 0 0 0 0 0 0 0.6654 1.8797 3.9955 C 0 0 0 0 0 0 0.0453 2.0137 5.2534 C 0 0 0 0 0 0 -1.2305 1.4524 5.4874 C 0 0 0 0 0 0 -1.8599 0.7288 4.4533 C 0 0 0 0 0 0 -1.2411 0.5935 3.1953 C 0 0 0 0 0 0 -1.9003 1.5771 6.8243 C 0 0 0 0 0 0 -2.6551 0.7159 7.2590 O 0 0 0 0 0 0 -1.6890 2.7108 7.4799 N 0 0 0 0 0 0 6.6872 0.0186 -10.2934 H 0 0 0 0 0 0 6.3158 -1.6144 -10.8614 H 0 0 0 0 0 0 5.3358 -0.2421 -11.3955 H 0 0 0 0 0 0 6.4851 -0.5218 -7.8778 H 0 0 0 0 0 0 4.9910 -0.8779 -5.9599 H 0 0 0 0 0 0 3.2242 -1.2956 -10.5865 H 0 0 0 0 0 0 0.6216 -1.0284 -8.2500 H 0 0 0 0 0 0 1.0479 -1.7225 -9.8117 H 0 0 0 0 0 0 1.0471 -2.7454 -8.3754 H 0 0 0 0 0 0 1.5981 -2.0381 -6.3760 H 0 0 0 0 0 0 2.9662 0.7949 -0.3298 H 0 0 0 0 0 0 1.9650 2.0617 -1.0137 H 0 0 0 0 0 0 0.1554 0.2794 1.0827 H 0 0 0 0 0 0 1.6451 2.3132 3.8604 H 0 0 0 0 0 0 0.5690 2.5382 6.0385 H 0 0 0 0 0 0 -2.8258 0.2756 4.6288 H 0 0 0 0 0 0 -1.7493 0.0380 2.4205 H 0 0 0 0 0 0 -1.1181 3.4272 7.0646 H 0 0 0 0 0 0 -2.1505 2.8365 8.3653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC02636334 > -45.0625 > 0.000144161 > 1 > ZINC02636334-806 $$$$ ZINC02637393 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.1978 -5.8186 -0.3070 C 0 0 0 0 0 0 -1.9382 -5.4228 -0.7953 C 0 0 0 0 0 0 -1.1694 -4.4810 -0.0845 C 0 0 0 0 0 0 -1.6580 -3.9248 1.1186 C 0 0 0 0 0 0 -2.9183 -4.3333 1.6068 C 0 0 0 0 0 0 -3.6876 -5.2734 0.8947 C 0 0 0 0 0 0 -0.8470 -2.8875 1.8941 C 0 0 0 0 0 0 -0.2712 -1.8093 1.0524 N 0 0 0 0 0 0 1.0422 -1.8868 0.7029 C 0 0 0 0 0 0 1.8087 -2.7707 1.0948 O 0 0 0 0 0 0 1.5479 -0.8269 -0.2300 C 0 0 0 0 0 0 2.8955 -0.7959 -0.6511 C 0 0 0 0 0 0 3.3344 0.2097 -1.5342 C 0 0 0 0 0 0 2.4273 1.1825 -1.9965 C 0 0 0 0 0 0 1.0833 1.1506 -1.5765 C 0 0 0 0 0 0 0.6386 0.1466 -0.6923 C 0 0 0 0 0 0 -0.6981 0.1366 -0.2865 N 0 0 0 0 0 0 -1.1144 -0.7760 0.5401 C 0 0 0 0 0 0 -2.8443 -0.8531 1.1346 S 0 0 0 0 0 0 -3.7247 0.1302 -0.1165 C 0 0 0 0 0 0 -5.1389 -0.3832 -0.3703 C 0 0 0 0 0 0 -6.0588 0.4241 -0.4786 O 0 0 0 0 0 0 -5.2728 -1.7172 -0.4936 N 0 0 0 0 0 0 -6.4417 -2.4878 -0.7292 C 0 0 0 0 0 0 -7.7521 -2.0294 -0.4550 C 0 0 0 0 0 0 -8.8618 -2.8650 -0.6907 C 0 0 0 0 0 0 -8.6811 -4.1689 -1.2056 C 0 0 0 0 0 0 -7.3722 -4.6322 -1.4531 C 0 0 0 0 0 0 -6.2624 -3.7979 -1.2190 C 0 0 0 0 0 0 -9.8505 -5.0767 -1.4488 C 0 0 0 0 0 0 -9.7653 -6.2935 -1.3368 O 0 0 0 0 0 0 -10.9664 -4.4934 -1.8659 N 0 0 0 0 0 0 -3.7849 -6.5462 -0.8493 H 0 0 0 0 0 0 -1.5560 -5.8490 -1.7119 H 0 0 0 0 0 0 -0.1983 -4.2006 -0.4667 H 0 0 0 0 0 0 -3.3059 -3.9242 2.5291 H 0 0 0 0 0 0 -4.6530 -5.5803 1.2725 H 0 0 0 0 0 0 -0.0713 -3.4434 2.4235 H 0 0 0 0 0 0 -1.4309 -2.4679 2.7136 H 0 0 0 0 0 0 3.5922 -1.5435 -0.2978 H 0 0 0 0 0 0 4.3657 0.2337 -1.8563 H 0 0 0 0 0 0 2.7622 1.9547 -2.6736 H 0 0 0 0 0 0 0.3940 1.9018 -1.9349 H 0 0 0 0 0 0 -3.7508 1.1739 0.1977 H 0 0 0 0 0 0 -3.1990 0.0962 -1.0706 H 0 0 0 0 0 0 -4.4146 -2.2444 -0.4306 H 0 0 0 0 0 0 -7.9289 -1.0447 -0.0482 H 0 0 0 0 0 0 -9.8496 -2.4982 -0.4546 H 0 0 0 0 0 0 -7.2211 -5.6355 -1.8268 H 0 0 0 0 0 0 -5.2714 -4.1763 -1.4232 H 0 0 0 0 0 0 -10.9839 -3.4988 -2.0140 H 0 0 0 0 0 0 -11.7583 -5.0809 -2.0679 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02637393 > -25.2404 > 0.000114811 > 1 > ZINC02637393-807 $$$$ ZINC02642231 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.8727 2.0429 -0.0071 C 0 0 0 0 0 0 0.8722 1.4218 0.7649 C 0 0 0 0 0 0 -0.0803 2.2041 1.4461 C 0 0 0 0 0 0 -0.0364 3.6115 1.3556 C 0 0 0 0 0 0 0.9703 4.2311 0.5841 C 0 0 0 0 0 0 1.9221 3.4472 -0.0962 C 0 0 0 0 0 0 -1.0765 4.4534 2.0751 C 0 0 0 0 0 0 -2.4995 4.3356 1.4898 C 0 0 1 0 0 0 -2.8286 3.2971 1.5473 H 0 0 0 0 0 0 -3.4777 5.2185 2.2879 C 0 0 0 0 0 0 -3.1901 6.3077 2.7828 O 0 0 0 0 0 0 -4.6905 4.6637 2.3015 O 0 0 0 0 0 0 -5.8060 5.3859 2.8036 C 0 0 0 0 0 0 -7.0977 4.7477 2.2861 C 0 0 0 0 0 0 -8.1128 4.8190 2.9771 O 0 0 0 0 0 0 -7.0394 4.1648 1.0731 N 0 0 0 0 0 0 -8.0617 3.5126 0.3321 C 0 0 0 0 0 0 -9.2539 3.0119 0.9082 C 0 0 0 0 0 0 -10.2142 2.3623 0.1077 C 0 0 0 0 0 0 -10.0022 2.2037 -1.2807 C 0 0 0 0 0 0 -8.8007 2.6767 -1.8476 C 0 0 0 0 0 0 -7.8402 3.3265 -1.0485 C 0 0 0 0 0 0 -11.0106 1.5061 -2.1451 C 0 0 0 0 0 0 -10.6883 0.8587 -3.1339 O 0 0 0 0 0 0 -12.2835 1.6919 -1.8214 N 0 0 0 0 0 0 -2.4629 4.7254 0.0787 N 0 0 0 0 0 0 -3.4765 4.6736 -0.7933 C 0 0 0 0 0 0 -4.6041 4.2759 -0.5023 O 0 0 0 0 0 0 -3.1336 5.0673 -2.1996 C 0 0 0 0 0 0 -2.1982 6.0961 -2.4632 C 0 0 0 0 0 0 -1.8999 6.4629 -3.7906 C 0 0 0 0 0 0 -2.5392 5.8121 -4.8629 C 0 0 0 0 0 0 -3.4826 4.7987 -4.6085 C 0 0 0 0 0 0 -3.7817 4.4319 -3.2817 C 0 0 0 0 0 0 2.6033 1.4418 -0.5291 H 0 0 0 0 0 0 0.8354 0.3441 0.8342 H 0 0 0 0 0 0 -0.8446 1.7166 2.0343 H 0 0 0 0 0 0 1.0224 5.3080 0.5101 H 0 0 0 0 0 0 2.6926 3.9227 -0.6861 H 0 0 0 0 0 0 -1.0873 4.1482 3.1229 H 0 0 0 0 0 0 -0.7524 5.4958 2.0783 H 0 0 0 0 0 0 -5.7959 5.3764 3.8945 H 0 0 0 0 0 0 -5.7922 6.4279 2.4777 H 0 0 0 0 0 0 -6.1368 4.2323 0.6066 H 0 0 0 0 0 0 -9.4480 3.1017 1.9663 H 0 0 0 0 0 0 -11.1060 1.9740 0.5764 H 0 0 0 0 0 0 -8.6162 2.5407 -2.9041 H 0 0 0 0 0 0 -6.9307 3.6835 -1.5100 H 0 0 0 0 0 0 -12.5167 2.2867 -1.0446 H 0 0 0 0 0 0 -12.9852 1.2638 -2.4019 H 0 0 0 0 0 0 -1.5628 4.9848 -0.2912 H 0 0 0 0 0 0 -1.7118 6.6209 -1.6538 H 0 0 0 0 0 0 -1.1848 7.2488 -3.9876 H 0 0 0 0 0 0 -2.3120 6.0949 -5.8808 H 0 0 0 0 0 0 -3.9800 4.3037 -5.4303 H 0 0 0 0 0 0 -4.5108 3.6558 -3.0930 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02642231 > 8_S_26_10_7_9 > -51.4841 > 9.57302e-05 > 1 > 8_S_26_10_7_9 > 8_S_26_10_7_9 > ZINC02642231-808 $$$$ ZINC02642233 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.7618 -4.6230 1.7673 C 0 0 0 0 0 0 4.1048 -4.9171 2.0718 C 0 0 0 0 0 0 4.9852 -3.8842 2.4474 C 0 0 0 0 0 0 4.5255 -2.5521 2.5179 C 0 0 0 0 0 0 3.1776 -2.2612 2.2160 C 0 0 0 0 0 0 2.2984 -3.2954 1.8407 C 0 0 0 0 0 0 5.4814 -1.4365 2.9049 C 0 0 0 0 0 0 6.5629 -1.1358 1.8457 C 0 0 2 0 0 0 7.1614 -2.0315 1.6735 H 0 0 0 0 0 0 7.4817 -0.0002 2.3358 C 0 0 0 0 0 0 7.1124 0.9474 3.0286 O 0 0 0 0 0 0 8.7104 -0.1582 1.8421 O 0 0 0 0 0 0 9.6837 0.8647 1.9955 C 0 0 0 0 0 0 10.8145 0.6379 0.9896 C 0 0 0 0 0 0 11.9647 0.9318 1.3115 O 0 0 0 0 0 0 10.4635 0.1210 -0.2037 N 0 0 0 0 0 0 11.2746 -0.1867 -1.3292 C 0 0 0 0 0 0 12.5590 0.3667 -1.5479 C 0 0 0 0 0 0 13.2960 0.0247 -2.6990 C 0 0 0 0 0 0 12.7648 -0.8765 -3.6494 C 0 0 0 0 0 0 11.4728 -1.4033 -3.4449 C 0 0 0 0 0 0 10.7352 -1.0624 -2.2946 C 0 0 0 0 0 0 13.5327 -1.2436 -4.8850 C 0 0 0 0 0 0 12.9782 -1.5187 -5.9422 O 0 0 0 0 0 0 14.8496 -1.3282 -4.7494 N 0 0 0 0 0 0 5.9040 -0.7729 0.5897 N 0 0 0 0 0 0 6.4990 -0.5568 -0.5890 C 0 0 0 0 0 0 7.7137 -0.6506 -0.7618 O 0 0 0 0 0 0 5.5732 -0.2596 -1.7318 C 0 0 0 0 0 0 5.9161 -0.6776 -3.0366 C 0 0 0 0 0 0 5.0667 -0.3945 -4.1241 C 0 0 0 0 0 0 3.8709 0.3185 -3.9162 C 0 0 0 0 0 0 3.5283 0.7545 -2.6222 C 0 0 0 0 0 0 4.3775 0.4716 -1.5340 C 0 0 0 0 0 0 2.0869 -5.4162 1.4795 H 0 0 0 0 0 0 4.4596 -5.9363 2.0168 H 0 0 0 0 0 0 6.0141 -4.1213 2.6775 H 0 0 0 0 0 0 2.8075 -1.2475 2.2720 H 0 0 0 0 0 0 1.2668 -3.0715 1.6103 H 0 0 0 0 0 0 5.9601 -1.7178 3.8445 H 0 0 0 0 0 0 4.9070 -0.5355 3.1286 H 0 0 0 0 0 0 9.2608 1.8542 1.8103 H 0 0 0 0 0 0 10.0794 0.8546 3.0123 H 0 0 0 0 0 0 9.4832 -0.1409 -0.2871 H 0 0 0 0 0 0 12.9947 1.0683 -0.8527 H 0 0 0 0 0 0 14.2652 0.4760 -2.8495 H 0 0 0 0 0 0 11.0453 -2.0747 -4.1766 H 0 0 0 0 0 0 9.7489 -1.4831 -2.1614 H 0 0 0 0 0 0 15.2679 -1.1631 -3.8499 H 0 0 0 0 0 0 15.3896 -1.6037 -5.5525 H 0 0 0 0 0 0 4.8973 -0.7546 0.5984 H 0 0 0 0 0 0 6.8366 -1.2196 -3.2049 H 0 0 0 0 0 0 5.3361 -0.7214 -5.1183 H 0 0 0 0 0 0 3.2212 0.5381 -4.7514 H 0 0 0 0 0 0 2.6163 1.3129 -2.4666 H 0 0 0 0 0 0 4.1065 0.8330 -0.5527 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02642233 > 8_R_26_10_7_9 > -51.458 > 6.65836e-05 > 1 > 8_R_26_10_7_9 > 8_R_26_10_7_9 > ZINC02642233-809 $$$$ ZINC02643452 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.9201 2.2291 -0.4359 C 0 0 0 0 0 0 6.4855 1.7385 -0.3620 C 0 0 0 0 0 0 5.4307 2.6471 -0.5809 C 0 0 0 0 0 0 4.0850 2.2270 -0.5218 C 0 0 0 0 0 0 3.7844 0.8707 -0.2250 C 0 0 0 0 0 0 4.8475 -0.0342 -0.0178 C 0 0 0 0 0 0 6.1919 0.3854 -0.0811 C 0 0 0 0 0 0 7.3003 -0.6244 0.1554 C 0 0 0 0 0 0 2.4158 0.3402 -0.1450 C 0 0 0 0 0 0 1.9331 -0.8893 -0.6792 C 0 0 0 0 0 0 0.6231 -0.9066 -0.2922 C 0 0 0 0 0 0 0.3486 0.2448 0.4188 N 0 0 0 0 0 0 1.4684 0.9918 0.5259 N 0 0 0 0 0 0 -0.8586 0.6778 1.0195 C 0 0 0 0 0 0 -2.0862 0.5697 0.3281 C 0 0 0 0 0 0 -3.2831 0.9948 0.9374 C 0 0 0 0 0 0 -3.2587 1.5356 2.2376 C 0 0 0 0 0 0 -2.0361 1.6583 2.9260 C 0 0 0 0 0 0 -0.8388 1.2338 2.3169 C 0 0 0 0 0 0 -0.3035 -1.8778 -0.4936 N 0 0 0 0 0 0 -0.2432 -2.9774 -1.2608 C 0 0 0 0 0 0 0.7284 -3.2964 -1.9410 O 0 0 0 0 0 0 -1.4839 -3.8712 -1.2674 C 0 0 0 0 0 0 -2.9153 -3.1999 -0.3474 S 0 0 0 0 0 0 -4.0380 -4.5327 -0.5832 C 0 0 0 0 0 0 -5.2500 -4.5273 -0.0152 N 0 0 0 0 0 0 -5.6458 -3.8185 0.5755 H 0 0 0 0 0 0 -5.7723 -5.6827 -0.4298 C 0 0 0 0 0 0 -4.9644 -6.3911 -1.2105 N 0 0 0 0 0 0 -3.8133 -5.6295 -1.3134 N 0 0 0 0 0 0 -7.0413 -6.0629 -0.0539 N 0 0 0 0 0 0 2.9952 3.2503 -0.7963 C 0 0 0 0 0 0 8.4296 2.0615 0.5130 H 0 0 0 0 0 0 8.4630 1.7026 -1.2209 H 0 0 0 0 0 0 7.9657 3.2960 -0.6556 H 0 0 0 0 0 0 5.6555 3.6803 -0.8018 H 0 0 0 0 0 0 4.6203 -1.0671 0.2019 H 0 0 0 0 0 0 7.9053 -0.3322 1.0138 H 0 0 0 0 0 0 6.8986 -1.6186 0.3523 H 0 0 0 0 0 0 7.9468 -0.6929 -0.7196 H 0 0 0 0 0 0 2.4774 -1.6304 -1.2453 H 0 0 0 0 0 0 -2.1140 0.1793 -0.6787 H 0 0 0 0 0 0 -4.2188 0.9162 0.4030 H 0 0 0 0 0 0 -4.1755 1.8676 2.7037 H 0 0 0 0 0 0 -2.0130 2.0828 3.9193 H 0 0 0 0 0 0 0.1002 1.3335 2.8433 H 0 0 0 0 0 0 -1.1809 -1.7536 -0.0089 H 0 0 0 0 0 0 -1.7737 -4.0469 -2.3042 H 0 0 0 0 0 0 -1.2067 -4.8386 -0.8467 H 0 0 0 0 0 0 -7.6455 -5.5199 0.5414 H 0 0 0 0 0 0 -7.4002 -6.9466 -0.3880 H 0 0 0 0 0 0 2.4960 3.5267 0.1328 H 0 0 0 0 0 0 3.4010 4.1569 -1.2448 H 0 0 0 0 0 0 2.2494 2.8471 -1.4817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02643452 > -39.2812 > 7.53885e-05 > 1 > ZINC02643452-810 $$$$ ZINC02645685 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.7109 -2.4230 9.0062 C 0 0 0 0 0 0 2.2515 -3.8352 8.8527 C 0 0 0 0 0 0 3.2262 -4.3001 9.7612 C 0 0 0 0 0 0 3.7476 -5.6018 9.6434 C 0 0 0 0 0 0 3.2929 -6.4475 8.6158 C 0 0 0 0 0 0 2.3201 -5.9906 7.7073 C 0 0 0 0 0 0 1.7971 -4.6819 7.8107 C 0 0 0 0 0 0 0.8461 -4.2364 6.9642 N 0 0 0 0 0 0 0.6247 -4.3258 5.6112 C 0 0 0 0 0 0 -0.3627 -3.5564 5.1935 N 0 0 0 0 0 0 -0.5572 -3.6587 3.8821 C 0 0 0 0 0 0 0.1149 -4.4145 3.0198 N 0 0 0 0 0 0 1.0657 -5.1015 3.6140 C 0 0 0 0 0 0 1.3882 -5.1319 4.8879 N 0 0 0 0 0 0 1.8062 -5.8930 2.7965 N 0 0 0 0 0 0 -1.6408 -2.7834 3.2978 C 0 0 0 0 0 0 -0.9273 -1.1824 2.8304 S 0 0 0 0 0 0 -2.3961 -0.3488 2.1340 C 0 0 0 0 0 0 -3.5688 -0.9103 2.1144 N 0 0 0 0 0 0 -4.6638 -0.2113 1.6013 C 0 0 0 0 0 0 -5.9273 -0.8363 1.5685 C 0 0 0 0 0 0 -7.0469 -0.1484 1.0613 C 0 0 0 0 0 0 -6.9089 1.1693 0.5845 C 0 0 0 0 0 0 -5.6491 1.7983 0.6153 C 0 0 0 0 0 0 -4.5268 1.1082 1.1237 C 0 0 0 0 0 0 -3.1691 1.7451 1.1686 C 0 0 0 0 0 0 -3.0341 2.9139 0.7945 O 0 0 0 0 0 0 -2.1524 0.9672 1.6351 N 0 0 0 0 0 0 -0.7700 1.5012 1.5572 C 0 0 0 0 0 0 -0.0010 0.9446 0.3440 C 0 0 0 0 0 0 -0.7563 1.1696 -0.8331 O 0 0 0 0 0 0 -0.1039 0.7096 -2.0039 C 0 0 0 0 0 0 0.6500 -2.4475 9.2554 H 0 0 0 0 0 0 2.2302 -1.8810 9.7967 H 0 0 0 0 0 0 1.8395 -1.8638 8.0789 H 0 0 0 0 0 0 3.5811 -3.6596 10.5553 H 0 0 0 0 0 0 4.4944 -5.9516 10.3415 H 0 0 0 0 0 0 3.6874 -7.4484 8.5225 H 0 0 0 0 0 0 1.9780 -6.6569 6.9291 H 0 0 0 0 0 0 0.2686 -3.5165 7.3600 H 0 0 0 0 0 0 2.3923 -6.5822 3.2371 H 0 0 0 0 0 0 1.4461 -6.0692 1.8743 H 0 0 0 0 0 0 -2.4395 -2.6369 4.0258 H 0 0 0 0 0 0 -2.0787 -3.2646 2.4224 H 0 0 0 0 0 0 -6.0423 -1.8469 1.9330 H 0 0 0 0 0 0 -8.0123 -0.6326 1.0381 H 0 0 0 0 0 0 -7.7668 1.6978 0.1944 H 0 0 0 0 0 0 -5.5421 2.8093 0.2473 H 0 0 0 0 0 0 -0.2157 1.3363 2.4801 H 0 0 0 0 0 0 -0.7682 2.5892 1.4747 H 0 0 0 0 0 0 0.1965 -0.1217 0.4545 H 0 0 0 0 0 0 0.9675 1.4414 0.2673 H 0 0 0 0 0 0 0.0767 -0.3653 -1.9595 H 0 0 0 0 0 0 -0.7303 0.9092 -2.8734 H 0 0 0 0 0 0 0.8487 1.2199 -2.1521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02645685 > -220.796 > 0.000124399 > 1 > ZINC02645685-811 $$$$ ZINC02649142 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3819 2.1253 3.2199 C 0 0 0 0 0 0 1.8413 2.0456 1.8070 C 0 0 0 0 0 0 2.6016 1.4280 0.7944 C 0 0 0 0 0 0 2.1020 1.3585 -0.5211 C 0 0 0 0 0 0 0.8399 1.9086 -0.8244 C 0 0 0 0 0 0 0.0647 2.5231 0.1880 C 0 0 0 0 0 0 0.5799 2.5947 1.4998 C 0 0 0 0 0 0 -1.2034 3.1183 -0.0455 N 0 0 0 0 0 0 -2.0622 2.9432 -1.0667 C 0 0 0 0 0 0 -1.8974 2.1497 -1.9922 O 0 0 0 0 0 0 -3.3531 3.7839 -1.0033 C 0 0 1 0 0 0 -3.8009 3.8102 -1.9997 H 0 0 0 0 0 0 -4.3707 3.1073 -0.0845 C 0 0 0 0 0 0 -4.7090 3.6605 1.1736 C 0 0 0 0 0 0 -5.6459 3.0175 2.0060 C 0 0 0 0 0 0 -6.2530 1.8175 1.5904 C 0 0 0 0 0 0 -5.9244 1.2610 0.3401 C 0 0 0 0 0 0 -4.9892 1.9042 -0.4934 C 0 0 0 0 0 0 -3.0439 5.1145 -0.5775 O 0 0 0 0 0 0 -2.5445 6.0201 -1.4426 C 0 0 0 0 0 0 -2.3040 5.8220 -2.6310 O 0 0 0 0 0 0 -2.2698 7.3687 -0.7907 C 0 0 0 0 0 0 -3.7717 8.0419 -0.0133 S 0 0 0 0 0 0 -3.0970 9.5364 0.6255 C 0 0 0 0 0 0 -1.7935 9.8452 0.6275 N 0 0 0 0 0 0 -1.5472 11.0847 1.2017 N 0 0 0 0 0 0 -2.6716 11.6708 1.6127 C 0 0 0 0 0 0 -4.1443 10.7573 1.3381 S 0 0 0 0 0 0 -2.6940 12.9111 2.2179 N 0 0 0 0 0 0 2.9222 0.7025 -1.6127 C 0 0 0 0 0 0 2.9348 3.0545 3.3592 H 0 0 0 0 0 0 1.5724 2.0928 3.9496 H 0 0 0 0 0 0 3.0535 1.2917 3.4277 H 0 0 0 0 0 0 3.5712 1.0101 1.0252 H 0 0 0 0 0 0 0.4867 1.8581 -1.8435 H 0 0 0 0 0 0 0.0058 3.0682 2.2828 H 0 0 0 0 0 0 -1.5403 3.7420 0.6702 H 0 0 0 0 0 0 -4.2604 4.5839 1.5101 H 0 0 0 0 0 0 -5.9014 3.4469 2.9641 H 0 0 0 0 0 0 -6.9716 1.3244 2.2294 H 0 0 0 0 0 0 -6.3887 0.3395 0.0191 H 0 0 0 0 0 0 -4.7389 1.4670 -1.4506 H 0 0 0 0 0 0 -1.4859 7.2487 -0.0430 H 0 0 0 0 0 0 -1.9030 8.0659 -1.5443 H 0 0 0 0 0 0 -1.8505 13.4648 2.1998 H 0 0 0 0 0 0 -3.5629 13.4130 2.3157 H 0 0 0 0 0 0 3.5316 1.4477 -2.1243 H 0 0 0 0 0 0 3.5833 -0.0605 -1.2011 H 0 0 0 0 0 0 2.2749 0.2242 -2.3486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02649142 > 11_R_19_9_13_12 > -7.76658 > 0.000137965 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC02649142-812 $$$$ ZINC02650028 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.7875 20.6982 3.9485 C 0 0 0 0 0 0 5.8544 19.7379 4.4214 O 0 0 0 0 0 0 5.4990 18.7066 3.5807 C 0 0 0 0 0 0 4.5578 17.7811 4.0692 C 0 0 0 0 0 0 4.1369 16.6958 3.2784 C 0 0 0 0 0 0 4.6490 16.5096 1.9804 C 0 0 0 0 0 0 5.5956 17.4385 1.4826 C 0 0 0 0 0 0 6.0159 18.5252 2.2748 C 0 0 0 0 0 0 4.1848 15.4196 1.2791 O 0 0 0 0 0 0 4.7093 15.1844 -0.0233 C 0 0 0 0 0 0 4.0727 13.9361 -0.5551 C 0 0 0 0 0 0 3.5437 13.8212 -1.7778 N 0 0 0 0 0 0 3.0809 12.5122 -1.8761 N 0 0 0 0 0 0 3.3633 11.9264 -0.7073 C 0 0 0 0 0 0 3.9809 12.7789 0.1224 N 0 0 0 0 0 0 4.4361 12.5056 1.4349 N 0 0 0 0 0 0 3.0068 10.2550 -0.2736 S 0 0 0 0 0 0 2.1479 9.7427 -1.8032 C 0 0 0 0 0 0 1.6415 8.2997 -1.8044 C 0 0 0 0 0 0 1.0804 7.8702 -2.8088 O 0 0 0 0 0 0 1.8419 7.5928 -0.6780 N 0 0 0 0 0 0 1.4935 6.2522 -0.3552 C 0 0 0 0 0 0 1.0635 5.2955 -1.3066 C 0 0 0 0 0 0 0.7489 3.9829 -0.9053 C 0 0 0 0 0 0 0.8641 3.6065 0.4471 C 0 0 0 0 0 0 0.5495 2.2928 0.8516 C 0 0 0 0 0 0 0.6689 1.9235 2.2057 C 0 0 0 0 0 0 1.1029 2.8657 3.1583 C 0 0 0 0 0 0 1.4185 4.1793 2.7589 C 0 0 0 0 0 0 1.3004 4.5543 1.4041 C 0 0 0 0 0 0 1.6144 5.8675 0.9979 C 0 0 0 0 0 0 6.9559 21.4472 4.7222 H 0 0 0 0 0 0 7.7502 20.2394 3.7193 H 0 0 0 0 0 0 6.4131 21.2163 3.0646 H 0 0 0 0 0 0 4.1535 17.9082 5.0628 H 0 0 0 0 0 0 3.4111 16.0000 3.6733 H 0 0 0 0 0 0 6.0171 17.3469 0.4936 H 0 0 0 0 0 0 6.7377 19.2087 1.8553 H 0 0 0 0 0 0 5.7903 15.0420 0.0057 H 0 0 0 0 0 0 4.4801 16.0166 -0.6909 H 0 0 0 0 0 0 5.4023 12.2201 1.3679 H 0 0 0 0 0 0 4.4009 13.3770 1.9480 H 0 0 0 0 0 0 2.8210 9.8683 -2.6520 H 0 0 0 0 0 0 1.2950 10.4009 -1.9732 H 0 0 0 0 0 0 2.2870 8.1281 0.0538 H 0 0 0 0 0 0 0.9708 5.5387 -2.3540 H 0 0 0 0 0 0 0.4205 3.2678 -1.6450 H 0 0 0 0 0 0 0.2159 1.5645 0.1268 H 0 0 0 0 0 0 0.4268 0.9164 2.5130 H 0 0 0 0 0 0 1.1936 2.5809 4.1965 H 0 0 0 0 0 0 1.7500 4.8948 3.4971 H 0 0 0 0 0 0 1.9460 6.5831 1.7356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 M END > ZINC02650028 > 22.2938 > 0.000119651 > 1 > ZINC02650028-813 $$$$ ZINC02651068 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.3599 6.1794 -0.1140 C 0 0 0 0 0 0 -4.2709 5.2262 0.9180 C 0 0 0 0 0 0 -3.1982 4.3137 0.9458 C 0 0 0 0 0 0 -2.2097 4.3386 -0.0673 C 0 0 0 0 0 0 -2.3006 5.3100 -1.0912 C 0 0 0 0 0 0 -3.3735 6.2222 -1.1175 C 0 0 0 0 0 0 -1.0919 3.4521 -0.0385 N 0 0 0 0 0 0 -1.2915 2.1039 0.0648 C 0 0 0 0 0 0 -2.4001 1.5663 0.0746 O 0 0 0 0 0 0 -0.0472 1.2599 0.1702 C 0 0 0 0 0 0 -0.1648 -0.1318 0.3934 C 0 0 0 0 0 0 0.9810 -0.9335 0.5307 C 0 0 0 0 0 0 2.2530 -0.3440 0.4555 C 0 0 0 0 0 0 2.3793 1.0398 0.2301 C 0 0 0 0 0 0 1.2347 1.8654 0.0623 C 0 0 0 0 0 0 1.2653 3.3423 -0.1804 C 0 0 0 0 0 0 0.1608 4.0233 -0.1959 N 0 0 0 0 0 0 2.5522 4.0813 -0.4364 C 0 0 0 0 0 0 3.6182 3.5348 -0.7083 O 0 0 0 0 0 0 2.4575 5.4204 -0.3862 N 0 0 0 0 0 0 3.5693 6.3316 -0.6245 C 0 0 0 0 0 0 3.1131 7.7934 -0.5188 C 0 0 0 0 0 0 4.2518 8.7656 -0.7617 C 0 0 0 0 0 0 5.0328 9.2254 0.3214 C 0 0 0 0 0 0 6.0939 10.1248 0.0948 C 0 0 0 0 0 0 6.3736 10.5575 -1.2150 C 0 0 0 0 0 0 5.5986 10.1060 -2.3005 C 0 0 0 0 0 0 4.5375 9.2067 -2.0726 C 0 0 0 0 0 0 7.7100 11.7181 -1.4861 S 0 0 0 0 0 0 8.9694 11.1394 -1.0023 O 0 0 0 0 0 0 7.5907 12.2673 -2.8430 O 0 0 0 0 0 0 7.3232 12.9925 -0.4306 N 0 0 0 0 0 0 -5.1847 6.8775 -0.1354 H 0 0 0 0 0 0 -5.0263 5.1927 1.6898 H 0 0 0 0 0 0 -3.1425 3.5900 1.7464 H 0 0 0 0 0 0 -1.5502 5.3529 -1.8672 H 0 0 0 0 0 0 -3.4405 6.9544 -1.9091 H 0 0 0 0 0 0 -1.1421 -0.5896 0.4671 H 0 0 0 0 0 0 0.8831 -1.9961 0.7029 H 0 0 0 0 0 0 3.1382 -0.9530 0.5725 H 0 0 0 0 0 0 3.3826 1.4324 0.1990 H 0 0 0 0 0 0 1.5457 5.8058 -0.1836 H 0 0 0 0 0 0 4.3618 6.1298 0.0987 H 0 0 0 0 0 0 3.9889 6.1384 -1.6137 H 0 0 0 0 0 0 2.3187 7.9924 -1.2396 H 0 0 0 0 0 0 2.6885 7.9845 0.4679 H 0 0 0 0 0 0 4.8253 8.8893 1.3275 H 0 0 0 0 0 0 6.7014 10.4851 0.9127 H 0 0 0 0 0 0 5.8246 10.4485 -3.3001 H 0 0 0 0 0 0 3.9482 8.8559 -2.9081 H 0 0 0 0 0 0 8.1493 13.5781 -0.3314 H 0 0 0 0 0 0 6.5548 13.5229 -0.8342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02651068 > 46.2079 > 0.000115644 > 1 > ZINC02651068-814 $$$$ ZINC02652214 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.1251 -0.3223 -1.1224 C 0 0 0 0 0 0 0.4786 0.1241 0.1978 C 0 0 0 0 0 0 1.3250 -0.3489 1.3919 C 0 0 0 0 0 0 0.2506 1.6494 0.2025 C 0 0 0 0 0 0 -0.6261 2.1525 1.3661 C 0 0 0 0 0 0 -0.8360 3.6010 1.2845 N 0 0 0 0 0 0 -1.9256 4.1147 0.6556 C 0 0 0 0 0 0 -2.7848 3.4234 0.1091 O 0 0 0 0 0 0 -2.0337 5.6162 0.6739 C 0 0 0 0 0 0 -3.1724 6.2384 0.1126 C 0 0 0 0 0 0 -3.3112 7.6361 0.1445 C 0 0 0 0 0 0 -2.3133 8.4178 0.7477 C 0 0 0 0 0 0 -1.1751 7.8062 1.3067 C 0 0 0 0 0 0 -1.0005 6.3959 1.2673 C 0 0 0 0 0 0 0.1752 5.6521 1.8341 C 0 0 0 0 0 0 0.1856 4.3526 1.8340 N 0 0 0 0 0 0 1.3790 6.3656 2.3960 C 0 0 0 0 0 0 1.5852 7.5713 2.2840 O 0 0 0 0 0 0 2.2652 5.5745 3.0234 N 0 0 0 0 0 0 3.5082 6.0443 3.6215 C 0 0 0 0 0 0 4.3065 4.8763 4.2166 C 0 0 0 0 0 0 5.6073 5.3363 4.8469 C 0 0 0 0 0 0 6.7815 5.4170 4.0664 C 0 0 0 0 0 0 7.9898 5.8493 4.6493 C 0 0 0 0 0 0 8.0174 6.2039 6.0118 C 0 0 0 0 0 0 6.8522 6.1239 6.7974 C 0 0 0 0 0 0 5.6447 5.6918 6.2132 C 0 0 0 0 0 0 9.5500 6.7326 6.7721 S 0 0 0 0 0 0 10.6606 6.4198 5.8634 O 0 0 0 0 0 0 9.3798 8.0758 7.3393 O 0 0 0 0 0 0 9.7070 5.6663 8.0859 N 0 0 0 0 0 0 2.1075 0.1310 -1.2595 H 0 0 0 0 0 0 1.2520 -1.4051 -1.1543 H 0 0 0 0 0 0 0.5093 -0.0439 -1.9785 H 0 0 0 0 0 0 -0.4955 -0.3642 0.2604 H 0 0 0 0 0 0 1.4983 -1.4247 1.3460 H 0 0 0 0 0 0 2.2995 0.1405 1.4084 H 0 0 0 0 0 0 0.8336 -0.1490 2.3437 H 0 0 0 0 0 0 1.2118 2.1653 0.2126 H 0 0 0 0 0 0 -0.2324 1.9347 -0.7337 H 0 0 0 0 0 0 -1.5789 1.6190 1.3737 H 0 0 0 0 0 0 -0.1577 1.9196 2.3225 H 0 0 0 0 0 0 -3.9497 5.6386 -0.3412 H 0 0 0 0 0 0 -4.1851 8.1054 -0.2850 H 0 0 0 0 0 0 -2.4189 9.4928 0.7854 H 0 0 0 0 0 0 -0.4570 8.4651 1.7658 H 0 0 0 0 0 0 2.0473 4.5887 3.0569 H 0 0 0 0 0 0 4.1018 6.5587 2.8632 H 0 0 0 0 0 0 3.2798 6.7797 4.3952 H 0 0 0 0 0 0 3.7111 4.3592 4.9704 H 0 0 0 0 0 0 4.5298 4.1407 3.4424 H 0 0 0 0 0 0 6.7608 5.1522 3.0186 H 0 0 0 0 0 0 8.8929 5.9147 4.0596 H 0 0 0 0 0 0 6.8971 6.4004 7.8410 H 0 0 0 0 0 0 4.7500 5.6387 6.8173 H 0 0 0 0 0 0 9.9999 4.7591 7.7310 H 0 0 0 0 0 0 10.4089 6.0477 8.7161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02652214 > 33.1698 > 7.17027e-05 > 1 > ZINC02652214-815 $$$$ ZINC02653373 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.2243 -14.2178 1.4306 C 0 0 0 0 0 0 -0.6772 -13.0736 2.1390 O 0 0 0 0 0 0 -0.8431 -11.8988 1.4396 C 0 0 0 0 0 0 -1.2758 -10.7764 2.1716 C 0 0 0 0 0 0 -1.4724 -9.5338 1.5405 C 0 0 0 0 0 0 -1.2331 -9.3932 0.1576 C 0 0 0 0 0 0 -0.8072 -10.5139 -0.5833 C 0 0 0 0 0 0 -0.6103 -11.7566 0.0496 C 0 0 0 0 0 0 -1.4243 -8.2236 -0.4799 N 0 0 0 0 0 0 -1.2666 -6.8885 -0.1242 C 0 0 0 0 0 0 -0.9036 -6.4532 1.0864 N 0 0 0 0 0 0 -0.8306 -5.0691 1.1438 N 0 0 0 0 0 0 -1.1366 -4.4974 -0.0262 C 0 0 0 0 0 0 -1.5466 -5.6255 -1.3112 S 0 0 0 0 0 0 -1.1507 -2.7601 -0.3269 S 0 0 0 0 0 0 -0.5881 -2.1719 1.3109 C 0 0 0 0 0 0 -0.4602 -0.6531 1.4397 C 0 0 0 0 0 0 0.0308 -0.1837 2.4624 O 0 0 0 0 0 0 -0.8978 0.0785 0.3994 N 0 0 0 0 0 0 -0.9151 1.4885 0.2127 C 0 0 0 0 0 0 -1.1694 1.9544 -1.1084 C 0 0 0 0 0 0 -1.2216 3.3363 -1.4085 C 0 0 0 0 0 0 -1.0168 4.2245 -0.3436 C 0 0 0 0 0 0 -0.7775 3.7867 0.9403 C 0 0 0 0 0 0 -0.7208 2.4237 1.2690 C 0 0 0 0 0 0 -0.6305 4.9330 1.7263 N 0 0 0 0 0 0 -0.4424 4.9334 2.7158 H 0 0 0 0 0 0 -0.7709 6.0278 0.9629 C 0 0 0 0 0 0 -0.6990 7.1887 1.3421 O 0 0 0 0 0 0 -1.0059 5.6200 -0.2943 N 0 0 0 0 0 0 -1.1514 6.2294 -1.0822 H 0 0 0 0 0 0 -0.9282 -14.5073 0.6493 H 0 0 0 0 0 0 0.7589 -14.0499 0.9888 H 0 0 0 0 0 0 -0.1359 -15.0564 2.1212 H 0 0 0 0 0 0 -1.4597 -10.8703 3.2316 H 0 0 0 0 0 0 -1.8116 -8.6966 2.1324 H 0 0 0 0 0 0 -0.6192 -10.4341 -1.6436 H 0 0 0 0 0 0 -0.2793 -12.5864 -0.5549 H 0 0 0 0 0 0 -1.5685 -8.3338 -1.4707 H 0 0 0 0 0 0 0.3830 -2.6142 1.5368 H 0 0 0 0 0 0 -1.2823 -2.5183 2.0774 H 0 0 0 0 0 0 -1.2219 -0.4830 -0.3752 H 0 0 0 0 0 0 -1.3235 1.2478 -1.9111 H 0 0 0 0 0 0 -1.4112 3.6878 -2.4120 H 0 0 0 0 0 0 -0.5416 2.1264 2.2909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 M END > ZINC02653373 > -14.9241 > 3.93747e-05 > 1 > ZINC02653373-816 $$$$ ZINC02653497 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.1169 -1.0763 11.6755 C 0 0 0 0 0 0 -5.9194 -0.1187 11.6503 C 0 0 0 0 0 0 -5.6058 0.3968 10.2386 C 0 0 0 0 0 0 -4.4045 1.3555 10.2188 C 0 0 0 0 0 0 -4.1117 1.7688 8.8918 O 0 0 0 0 0 0 -4.7184 2.8568 8.3649 C 0 0 0 0 0 0 -5.5388 3.5377 8.9824 O 0 0 0 0 0 0 -4.2987 3.1469 6.9606 C 0 0 0 0 0 0 -4.7556 4.2431 6.1633 C 0 0 0 0 0 0 -4.1610 4.2328 4.8774 C 0 0 0 0 0 0 -4.3946 5.1446 3.8889 N 0 0 0 0 0 0 -5.2769 6.1118 4.2375 C 0 0 0 0 0 0 -5.6005 7.1148 3.2999 C 0 0 0 0 0 0 -6.5103 8.1412 3.6130 C 0 0 0 0 0 0 -7.1126 8.1751 4.8817 C 0 0 0 0 0 0 -6.8011 7.1825 5.8286 C 0 0 0 0 0 0 -5.8914 6.1463 5.5318 C 0 0 0 0 0 0 -5.6256 5.2133 6.4816 N 0 0 0 0 0 0 -3.3286 3.1192 4.8645 N 0 0 0 0 0 0 -3.4217 2.4930 6.1163 C 0 0 0 0 0 0 -2.6814 1.3491 6.4288 N 0 0 0 0 0 0 -2.5373 2.7105 3.7658 C 0 0 0 0 0 0 -2.6851 1.4112 3.2305 C 0 0 0 0 0 0 -1.9002 1.0061 2.1319 C 0 0 0 0 0 0 -0.9690 1.9019 1.5727 C 0 0 0 0 0 0 -0.8191 3.2015 2.0949 C 0 0 0 0 0 0 -1.6048 3.6048 3.1937 C 0 0 0 0 0 0 0.0065 1.3789 0.1652 S 0 0 0 0 0 0 0.7515 0.1630 0.5136 O 0 0 0 0 0 0 0.6787 2.5527 -0.4064 O 0 0 0 0 0 0 -1.1783 0.9194 -0.9622 N 0 0 0 0 0 0 -7.3165 -1.4237 12.6897 H 0 0 0 0 0 0 -8.0211 -0.5884 11.3096 H 0 0 0 0 0 0 -6.9356 -1.9544 11.0547 H 0 0 0 0 0 0 -5.0443 -0.6258 12.0588 H 0 0 0 0 0 0 -6.1215 0.7264 12.3102 H 0 0 0 0 0 0 -6.4831 0.9049 9.8357 H 0 0 0 0 0 0 -5.4050 -0.4466 9.5768 H 0 0 0 0 0 0 -3.5249 0.8466 10.6133 H 0 0 0 0 0 0 -4.5813 2.2146 10.8684 H 0 0 0 0 0 0 -5.1401 7.0928 2.3233 H 0 0 0 0 0 0 -6.7440 8.8997 2.8798 H 0 0 0 0 0 0 -7.8126 8.9595 5.1315 H 0 0 0 0 0 0 -7.2658 7.2111 6.8033 H 0 0 0 0 0 0 -1.9960 0.9278 5.8167 H 0 0 0 0 0 0 -2.7363 0.9175 7.3436 H 0 0 0 0 0 0 -3.4035 0.7284 3.6618 H 0 0 0 0 0 0 -2.0026 0.0162 1.7109 H 0 0 0 0 0 0 -0.1057 3.8811 1.6514 H 0 0 0 0 0 0 -1.4976 4.6028 3.5949 H 0 0 0 0 0 0 -0.7221 0.3816 -1.6958 H 0 0 0 0 0 0 -1.6018 1.7603 -1.3479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 2 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02653497 > 56.9971 > 8.57371e-05 > 1 > ZINC02653497-817 $$$$ ZINC02654850 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.2181 3.1473 -0.8647 C 0 0 0 0 0 0 -4.9978 3.8527 -1.0301 O 0 0 0 0 0 0 -3.8153 3.1996 -0.7500 C 0 0 0 0 0 0 -3.7469 1.8564 -0.3081 C 0 0 0 0 0 0 -2.5037 1.2538 -0.0421 C 0 0 0 0 0 0 -1.2984 1.9685 -0.2072 C 0 0 0 0 0 0 -1.3759 3.3085 -0.6473 C 0 0 0 0 0 0 -2.6190 3.9321 -0.9192 C 0 0 0 0 0 0 -2.7398 5.2372 -1.3509 O 0 0 0 0 0 0 -1.5610 6.0157 -1.4909 C 0 0 0 0 0 0 0.0086 1.3301 0.0601 C 0 0 0 0 0 0 0.2391 -0.0337 -0.1803 C 0 0 0 0 0 0 1.5112 -0.5858 0.0824 C 0 0 0 0 0 0 2.5254 0.2682 0.5972 C 0 0 0 0 0 0 3.8336 -0.1840 0.9123 C 0 0 0 0 0 0 4.7970 0.7029 1.4268 C 0 0 0 0 0 0 4.4670 2.0514 1.6363 C 0 0 0 0 0 0 3.1713 2.5029 1.3299 C 0 0 0 0 0 0 2.1925 1.6326 0.8131 C 0 0 0 0 0 0 0.9702 2.1316 0.5508 N 0 0 0 0 0 0 1.7290 -2.0428 -0.2088 C 0 0 0 0 0 0 2.7117 -2.4362 -0.8340 O 0 0 0 0 0 0 0.7691 -2.8302 0.3024 N 0 0 0 0 0 0 0.6193 -4.2405 0.2277 C 0 0 0 0 0 0 1.2576 -5.0448 -0.7468 C 0 0 0 0 0 0 1.0453 -6.4372 -0.7711 C 0 0 0 0 0 0 0.1954 -7.0496 0.1777 C 0 0 0 0 0 0 -0.4608 -6.2427 1.1303 C 0 0 0 0 0 0 -0.2501 -4.8505 1.1563 C 0 0 0 0 0 0 -0.0526 -8.5294 0.1576 C 0 0 0 0 0 0 -1.1166 -9.0165 0.5195 O 0 0 0 0 0 0 0.9725 -9.2896 -0.2040 N 0 0 0 0 0 0 -6.2678 2.2772 -1.5205 H 0 0 0 0 0 0 -6.3593 2.8318 0.1698 H 0 0 0 0 0 0 -7.0489 3.8031 -1.1248 H 0 0 0 0 0 0 -4.6373 1.2653 -0.1624 H 0 0 0 0 0 0 -2.4817 0.2320 0.3046 H 0 0 0 0 0 0 -0.4481 3.8444 -0.7726 H 0 0 0 0 0 0 -1.0284 6.1077 -0.5433 H 0 0 0 0 0 0 -0.8929 5.5956 -2.2438 H 0 0 0 0 0 0 -1.8313 7.0205 -1.8152 H 0 0 0 0 0 0 -0.5424 -0.6396 -0.6164 H 0 0 0 0 0 0 4.1284 -1.2120 0.7628 H 0 0 0 0 0 0 5.7922 0.3465 1.6578 H 0 0 0 0 0 0 5.2034 2.7374 2.0304 H 0 0 0 0 0 0 2.9092 3.5370 1.4907 H 0 0 0 0 0 0 0.0939 -2.3330 0.8600 H 0 0 0 0 0 0 1.9049 -4.6144 -1.4967 H 0 0 0 0 0 0 1.5292 -7.0250 -1.5369 H 0 0 0 0 0 0 -1.1304 -6.6988 1.8465 H 0 0 0 0 0 0 -0.7630 -4.2603 1.9018 H 0 0 0 0 0 0 1.8550 -8.8639 -0.4306 H 0 0 0 0 0 0 0.8440 -10.2879 -0.1963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02654850 > -45.285 > 6.7082e-05 > 1 > ZINC02654850-818 $$$$ ZINC02655243 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.1286 5.2979 -1.9426 C 0 0 0 0 0 0 3.7583 5.7137 -1.4263 C 0 0 0 0 0 0 3.1180 4.9334 -0.7265 O 0 0 0 0 0 0 3.3465 6.9450 -1.7737 N 0 0 0 0 0 0 2.1439 7.6079 -1.4107 C 0 0 0 0 0 0 2.1600 9.0202 -1.3852 C 0 0 0 0 0 0 1.0096 9.7391 -1.0045 C 0 0 0 0 0 0 -0.1652 9.0440 -0.6611 C 0 0 0 0 0 0 -0.2092 7.6392 -0.7262 C 0 0 0 0 0 0 0.9427 6.9210 -1.1043 C 0 0 0 0 0 0 -1.5815 9.9424 -0.0247 S 0 0 0 0 0 0 -1.3936 11.3868 -0.2237 O 0 0 0 0 0 0 -2.8187 9.2553 -0.4201 O 0 0 0 0 0 0 -1.4542 9.6777 1.6715 N 0 0 0 0 0 0 -0.3061 9.5079 2.3436 C 0 0 0 0 0 0 -0.0671 8.2991 3.0274 C 0 0 0 0 0 0 1.1912 8.0564 3.6116 C 0 0 0 0 0 0 2.2184 9.0253 3.5259 C 0 0 0 0 0 0 1.9463 10.2640 2.9068 C 0 0 0 0 0 0 0.6927 10.5023 2.3118 C 0 0 0 0 0 0 3.5856 8.7543 4.0829 C 0 0 0 0 0 0 4.2352 9.6521 4.6152 O 0 0 0 0 0 0 4.0241 7.5086 3.8524 N 0 0 0 0 0 0 5.2599 6.8883 4.1642 C 0 0 0 0 0 0 6.2502 7.4566 5.0001 C 0 0 0 0 0 0 7.4473 6.7600 5.2475 C 0 0 0 0 0 0 7.6599 5.4966 4.6667 C 0 0 0 0 0 0 6.6739 4.9246 3.8403 C 0 0 0 0 0 0 5.4636 5.6156 3.5856 C 0 0 0 0 0 0 4.4438 5.1226 2.7954 O 0 0 0 0 0 0 4.6361 3.8749 2.1447 C 0 0 0 0 0 0 5.3428 4.2666 -1.6605 H 0 0 0 0 0 0 5.1682 5.3669 -3.0296 H 0 0 0 0 0 0 5.9056 5.9335 -1.5180 H 0 0 0 0 0 0 4.0152 7.4970 -2.2867 H 0 0 0 0 0 0 3.0612 9.5657 -1.6250 H 0 0 0 0 0 0 1.0291 10.8176 -0.9421 H 0 0 0 0 0 0 -1.1187 7.1206 -0.4605 H 0 0 0 0 0 0 0.8893 5.8426 -1.1413 H 0 0 0 0 0 0 -2.2304 9.1255 1.9963 H 0 0 0 0 0 0 -0.8257 7.5308 3.0715 H 0 0 0 0 0 0 1.3650 7.1144 4.1120 H 0 0 0 0 0 0 2.7150 11.0231 2.8610 H 0 0 0 0 0 0 0.5102 11.4414 1.8074 H 0 0 0 0 0 0 3.4051 6.9236 3.3111 H 0 0 0 0 0 0 6.1143 8.4218 5.4643 H 0 0 0 0 0 0 8.2018 7.1978 5.8852 H 0 0 0 0 0 0 8.5799 4.9634 4.8583 H 0 0 0 0 0 0 6.8695 3.9521 3.4159 H 0 0 0 0 0 0 5.4763 3.9141 1.4502 H 0 0 0 0 0 0 4.7945 3.0688 2.8622 H 0 0 0 0 0 0 3.7441 3.6276 1.5695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02655243 > -18.535 > 0.000131003 > 1 > ZINC02655243-819 $$$$ ZINC02655351 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3488 -0.9910 -10.2758 C 0 0 0 0 0 0 1.1649 -0.7883 -10.3596 C 0 0 0 0 0 0 1.6878 -0.7942 -9.0398 O 0 0 0 0 0 0 3.0480 -0.6123 -8.8721 C 0 0 0 0 0 0 3.9647 -0.4429 -9.9401 C 0 0 0 0 0 0 5.3383 -0.2719 -9.6811 C 0 0 0 0 0 0 5.8111 -0.2723 -8.3562 C 0 0 0 0 0 0 4.9100 -0.4395 -7.2889 C 0 0 0 0 0 0 3.5312 -0.6010 -7.5441 C 0 0 0 0 0 0 2.6302 -0.7707 -6.5608 N 0 0 0 0 0 0 2.5247 -0.3903 -5.2305 C 0 0 0 0 0 0 3.5023 0.1667 -4.5083 N 0 0 0 0 0 0 3.1017 0.4374 -3.2080 N 0 0 0 0 0 0 1.8320 0.0793 -2.9854 C 0 0 0 0 0 0 1.0134 -0.6298 -4.3702 S 0 0 0 0 0 0 0.9838 0.2717 -1.4518 S 0 0 0 0 0 0 2.3089 1.0718 -0.4783 C 0 0 0 0 0 0 1.9315 1.4134 0.9642 C 0 0 0 0 0 0 2.7129 2.0778 1.6402 O 0 0 0 0 0 0 0.7421 0.9610 1.3986 N 0 0 0 0 0 0 0.1168 1.1124 2.6653 C 0 0 0 0 0 0 0.8130 1.4561 3.8487 C 0 0 0 0 0 0 0.1244 1.5720 5.0723 C 0 0 0 0 0 0 -1.2700 1.3500 5.1343 C 0 0 0 0 0 0 -1.9568 0.9794 3.9595 C 0 0 0 0 0 0 -1.2698 0.8628 2.7355 C 0 0 0 0 0 0 -2.0166 1.4593 6.4312 C 0 0 0 0 0 0 -3.0081 0.7817 6.6728 O 0 0 0 0 0 0 -1.5874 2.3879 7.2756 N 0 0 0 0 0 0 -0.8178 -0.1943 -9.6980 H 0 0 0 0 0 0 -0.7977 -0.9933 -11.2691 H 0 0 0 0 0 0 -0.5898 -1.9402 -9.7968 H 0 0 0 0 0 0 1.3811 0.1614 -10.8516 H 0 0 0 0 0 0 1.6103 -1.5907 -10.9499 H 0 0 0 0 0 0 3.6405 -0.4421 -10.9688 H 0 0 0 0 0 0 6.0308 -0.1436 -10.5005 H 0 0 0 0 0 0 6.8650 -0.1459 -8.1550 H 0 0 0 0 0 0 5.2916 -0.4454 -6.2789 H 0 0 0 0 0 0 1.7445 -1.0328 -6.9717 H 0 0 0 0 0 0 3.1824 0.4194 -0.4528 H 0 0 0 0 0 0 2.6131 1.9933 -0.9764 H 0 0 0 0 0 0 0.2042 0.4884 0.6865 H 0 0 0 0 0 0 1.8799 1.6227 3.8454 H 0 0 0 0 0 0 0.6835 1.8173 5.9629 H 0 0 0 0 0 0 -3.0196 0.7846 4.0001 H 0 0 0 0 0 0 -1.8229 0.5824 1.8509 H 0 0 0 0 0 0 -0.8121 2.9747 7.0184 H 0 0 0 0 0 0 -2.0880 2.5063 8.1406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02655351 > -43.4453 > 6.83936e-05 > 1 > ZINC02655351-820 $$$$ ZINC02655432 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.2970 10.1521 -0.9404 C 0 0 0 0 0 0 0.2605 9.6376 -0.1470 C 0 0 0 0 0 0 0.2791 8.2808 0.2168 C 0 0 0 0 0 0 1.3126 7.4198 -0.2001 C 0 0 0 0 0 0 2.3607 7.9337 -1.0152 C 0 0 0 0 0 0 2.3391 9.3097 -1.3689 C 0 0 0 0 0 0 3.3897 7.0327 -1.4200 C 0 0 0 0 0 0 3.3003 5.6912 -0.9777 C 0 0 0 0 0 0 2.2336 5.2851 -0.1631 C 0 0 0 0 0 0 1.2640 6.1379 0.2062 N 0 0 0 0 0 0 2.0935 3.9163 0.3464 C 0 0 0 0 0 0 1.0553 3.3765 1.0654 C 0 0 0 0 0 0 1.2537 2.0051 1.4068 C 0 0 0 0 0 0 2.4448 1.5089 0.9451 C 0 0 0 0 0 0 3.3473 2.7219 0.0779 S 0 0 0 0 0 0 4.5599 7.4034 -2.2782 C 0 0 0 0 0 0 4.5853 8.3155 -3.1027 O 0 0 0 0 0 0 5.6115 6.6001 -2.0479 O 0 0 0 0 0 0 6.8223 6.7586 -2.7802 C 0 0 0 0 0 0 7.7821 5.6158 -2.4304 C 0 0 0 0 0 0 8.8463 5.5202 -3.0365 O 0 0 0 0 0 0 7.3819 4.7876 -1.4473 N 0 0 0 0 0 0 7.9806 3.6142 -0.9166 C 0 0 0 0 0 0 9.1238 2.9869 -1.4670 C 0 0 0 0 0 0 9.6391 1.8112 -0.8859 C 0 0 0 0 0 0 9.0268 1.2467 0.2561 C 0 0 0 0 0 0 7.8765 1.8627 0.7907 C 0 0 0 0 0 0 7.3603 3.0378 0.2120 C 0 0 0 0 0 0 9.5521 -0.0145 0.8764 C 0 0 0 0 0 0 8.8190 -0.8178 1.4402 O 0 0 0 0 0 0 10.8683 -0.1769 0.8463 N 0 0 0 0 0 0 1.2944 11.1966 -1.2228 H 0 0 0 0 0 0 -0.5431 10.2798 0.1847 H 0 0 0 0 0 0 -0.5100 7.8778 0.8321 H 0 0 0 0 0 0 3.1108 9.7608 -1.9713 H 0 0 0 0 0 0 4.0366 4.9629 -1.2782 H 0 0 0 0 0 0 0.1702 3.9257 1.3524 H 0 0 0 0 0 0 0.5243 1.4421 1.9719 H 0 0 0 0 0 0 2.8480 0.5119 1.0584 H 0 0 0 0 0 0 6.6322 6.7398 -3.8550 H 0 0 0 0 0 0 7.2929 7.7127 -2.5379 H 0 0 0 0 0 0 6.5031 5.0619 -1.0346 H 0 0 0 0 0 0 9.6182 3.3775 -2.3434 H 0 0 0 0 0 0 10.4987 1.3402 -1.3390 H 0 0 0 0 0 0 7.3874 1.4282 1.6517 H 0 0 0 0 0 0 6.4790 3.4871 0.6467 H 0 0 0 0 0 0 11.4495 0.5333 0.4351 H 0 0 0 0 0 0 11.2516 -0.9989 1.2827 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02655432 > -56.117 > 8.48348e-05 > 1 > ZINC02655432-821 $$$$ ZINC02655433 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.3655 3.3217 0.4820 C 0 0 0 0 0 0 8.9367 3.7708 0.4380 C 0 0 0 0 0 0 7.7745 2.9992 0.1340 C 0 0 0 0 0 0 7.2907 1.7063 -0.2191 C 0 0 0 0 0 0 5.9164 1.6958 -0.3519 C 0 0 0 0 0 0 5.2001 3.2821 -0.0427 S 0 0 0 0 0 0 6.7876 3.9159 0.2465 C 0 0 0 0 0 0 7.3165 5.1489 0.5901 N 0 0 0 0 0 0 8.6696 5.0402 0.7174 N 0 0 0 0 0 0 6.6613 6.3839 0.8237 C 0 0 0 0 0 0 5.4867 6.7238 0.1158 C 0 0 0 0 0 0 4.8379 7.9507 0.3592 C 0 0 0 0 0 0 5.3610 8.8488 1.3091 C 0 0 0 0 0 0 6.5366 8.5219 2.0116 C 0 0 0 0 0 0 7.1853 7.2953 1.7678 C 0 0 0 0 0 0 5.0560 0.5676 -0.6984 C 0 0 0 0 0 0 5.5010 -0.5563 -0.9244 O 0 0 0 0 0 0 3.7569 0.8895 -0.7394 O 0 0 0 0 0 0 2.7910 -0.1046 -1.0687 C 0 0 0 0 0 0 1.3888 0.5118 -1.0624 C 0 0 0 0 0 0 0.4432 -0.1493 -1.4849 O 0 0 0 0 0 0 1.2927 1.7678 -0.5889 N 0 0 0 0 0 0 0.1623 2.6182 -0.4609 C 0 0 0 0 0 0 -1.1769 2.1642 -0.5207 C 0 0 0 0 0 0 -2.2437 3.0722 -0.3708 C 0 0 0 0 0 0 -1.9917 4.4474 -0.1634 C 0 0 0 0 0 0 -0.6564 4.8929 -0.0771 C 0 0 0 0 0 0 0.4113 3.9868 -0.2261 C 0 0 0 0 0 0 -3.1160 5.4261 0.0101 C 0 0 0 0 0 0 -3.0054 6.4299 0.7033 O 0 0 0 0 0 0 -4.2155 5.1845 -0.6915 N 0 0 0 0 0 0 10.9754 3.8927 -0.2180 H 0 0 0 0 0 0 10.7859 3.4563 1.4785 H 0 0 0 0 0 0 10.4562 2.2677 0.2209 H 0 0 0 0 0 0 7.9364 0.8509 -0.3563 H 0 0 0 0 0 0 5.0837 6.0555 -0.6290 H 0 0 0 0 0 0 3.9414 8.2059 -0.1871 H 0 0 0 0 0 0 4.8646 9.7906 1.4949 H 0 0 0 0 0 0 6.9439 9.2111 2.7370 H 0 0 0 0 0 0 8.0878 7.0497 2.3090 H 0 0 0 0 0 0 2.8204 -0.9235 -0.3477 H 0 0 0 0 0 0 2.9909 -0.5211 -2.0577 H 0 0 0 0 0 0 2.1841 2.1672 -0.3358 H 0 0 0 0 0 0 -1.4135 1.1211 -0.6673 H 0 0 0 0 0 0 -3.2555 2.6962 -0.4011 H 0 0 0 0 0 0 -0.4524 5.9391 0.1050 H 0 0 0 0 0 0 1.4234 4.3588 -0.1588 H 0 0 0 0 0 0 -4.2518 4.3881 -1.3044 H 0 0 0 0 0 0 -4.9745 5.8415 -0.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02655433 > -27.4482 > 8.20785e-05 > 1 > ZINC02655433-822 $$$$ ZINC02655491 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.0959 0.0534 0.2154 C 0 0 0 0 0 0 1.9925 0.1930 1.0951 O 0 0 0 0 0 0 1.0263 1.1115 0.6198 C 0 0 0 0 0 0 -0.1013 1.1953 1.6570 C 0 0 0 0 0 0 -1.2072 2.0234 1.1988 N 0 0 0 0 0 0 -2.4320 1.6563 0.7564 C 0 0 0 0 0 0 -3.2035 2.7037 0.4495 N 0 0 0 0 0 0 -2.4470 3.8225 0.7004 N 0 0 0 0 0 0 -1.2782 3.3683 1.1495 C 0 0 0 0 0 0 0.0647 4.3985 1.6506 S 0 0 0 0 0 0 -0.6722 6.0354 1.3026 C 0 0 0 0 0 0 0.2363 7.2282 1.6041 C 0 0 0 0 0 0 -0.1959 8.3634 1.4218 O 0 0 0 0 0 0 1.4664 6.9466 2.0687 N 0 0 0 0 0 0 2.5259 7.8192 2.4359 C 0 0 0 0 0 0 2.6043 9.1740 2.0337 C 0 0 0 0 0 0 3.6974 9.9715 2.4258 C 0 0 0 0 0 0 4.7280 9.4313 3.2280 C 0 0 0 0 0 0 4.6620 8.0738 3.6044 C 0 0 0 0 0 0 3.5699 7.2751 3.2131 C 0 0 0 0 0 0 5.9047 10.2638 3.6448 C 0 0 0 0 0 0 7.0169 9.7807 3.8184 O 0 0 0 0 0 0 5.6573 11.5439 3.8891 N 0 0 0 0 0 0 -2.9223 0.2848 0.6336 C 0 0 0 0 0 0 -2.1991 -0.6882 -0.0914 C 0 0 0 0 0 0 -2.6872 -2.0063 -0.1936 C 0 0 0 0 0 0 -3.9032 -2.3583 0.4226 C 0 0 0 0 0 0 -4.6334 -1.3909 1.1387 C 0 0 0 0 0 0 -4.1451 -0.0730 1.2419 C 0 0 0 0 0 0 -4.4985 -3.9715 0.2970 Cl 0 0 0 0 0 0 3.8054 -0.6639 0.6285 H 0 0 0 0 0 0 2.7793 -0.3132 -0.7620 H 0 0 0 0 0 0 3.6179 1.0018 0.0815 H 0 0 0 0 0 0 0.6416 0.7789 -0.3447 H 0 0 0 0 0 0 1.4836 2.0902 0.4683 H 0 0 0 0 0 0 -0.4718 0.1983 1.8946 H 0 0 0 0 0 0 0.2790 1.6056 2.5931 H 0 0 0 0 0 0 -0.9569 6.0854 0.2510 H 0 0 0 0 0 0 -1.5866 6.1493 1.8860 H 0 0 0 0 0 0 1.6288 5.9605 2.2121 H 0 0 0 0 0 0 1.8438 9.6218 1.4116 H 0 0 0 0 0 0 3.7413 10.9965 2.0892 H 0 0 0 0 0 0 5.4564 7.6444 4.1991 H 0 0 0 0 0 0 3.5440 6.2398 3.5207 H 0 0 0 0 0 0 4.7188 11.8953 3.8031 H 0 0 0 0 0 0 6.4208 12.1205 4.2013 H 0 0 0 0 0 0 -1.2730 -0.4280 -0.5798 H 0 0 0 0 0 0 -2.1327 -2.7494 -0.7481 H 0 0 0 0 0 0 -5.5694 -1.6604 1.6060 H 0 0 0 0 0 0 -4.7111 0.6694 1.7871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02655491 > -30.4244 > 0.0001014 > 1 > ZINC02655491-823 $$$$ ZINC02655514 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.9901 -5.1048 4.5947 C 0 0 0 0 0 0 -1.4104 -5.1655 3.1770 C 0 0 0 0 0 0 -1.0135 -3.7817 2.6453 C 0 0 0 0 0 0 -0.4339 -3.8458 1.2173 C 0 0 0 0 0 0 -0.0802 -2.5036 0.6949 N 0 0 0 0 0 0 1.1873 -2.0505 0.9027 C 0 0 0 0 0 0 2.0385 -2.6651 1.5517 O 0 0 0 0 0 0 1.5347 -0.7324 0.2774 C 0 0 0 0 0 0 2.8303 -0.1816 0.3875 C 0 0 0 0 0 0 3.1231 1.0560 -0.2178 C 0 0 0 0 0 0 2.1221 1.7419 -0.9322 C 0 0 0 0 0 0 0.8298 1.1923 -1.0409 C 0 0 0 0 0 0 0.5311 -0.0462 -0.4370 C 0 0 0 0 0 0 -0.7599 -0.5682 -0.5504 N 0 0 0 0 0 0 -1.0426 -1.7153 -0.0083 C 0 0 0 0 0 0 -2.7255 -2.4378 -0.0620 S 0 0 0 0 0 0 -3.6274 -1.1691 -1.0074 C 0 0 0 0 0 0 -5.1096 -1.4767 -1.2113 C 0 0 0 0 0 0 -5.6595 -1.0913 -2.2400 O 0 0 0 0 0 0 -5.7253 -2.1590 -0.2283 N 0 0 0 0 0 0 -7.0781 -2.5828 -0.1344 C 0 0 0 0 0 0 -8.1376 -1.9908 -0.8626 C 0 0 0 0 0 0 -9.4584 -2.4536 -0.7017 C 0 0 0 0 0 0 -9.7427 -3.5156 0.1865 C 0 0 0 0 0 0 -8.6897 -4.0844 0.9326 C 0 0 0 0 0 0 -7.3687 -3.6229 0.7732 C 0 0 0 0 0 0 -11.1454 -4.0127 0.3789 C 0 0 0 0 0 0 -11.5333 -4.4729 1.4457 O 0 0 0 0 0 0 -11.9239 -3.9963 -0.6950 N 0 0 0 0 0 0 -2.2600 -6.1007 4.9475 H 0 0 0 0 0 0 -1.2680 -4.6898 5.2989 H 0 0 0 0 0 0 -2.8873 -4.4862 4.6310 H 0 0 0 0 0 0 -2.1425 -5.6213 2.5089 H 0 0 0 0 0 0 -0.5393 -5.8226 3.1736 H 0 0 0 0 0 0 -0.2751 -3.3373 3.3152 H 0 0 0 0 0 0 -1.8828 -3.1243 2.6721 H 0 0 0 0 0 0 -1.0973 -4.3889 0.5455 H 0 0 0 0 0 0 0.4489 -4.4885 1.2344 H 0 0 0 0 0 0 3.5993 -0.7089 0.9350 H 0 0 0 0 0 0 4.1147 1.4773 -0.1340 H 0 0 0 0 0 0 2.3448 2.6912 -1.3974 H 0 0 0 0 0 0 0.0670 1.7259 -1.5897 H 0 0 0 0 0 0 -3.5430 -0.2087 -0.4983 H 0 0 0 0 0 0 -3.1551 -1.0543 -1.9840 H 0 0 0 0 0 0 -5.1175 -2.4705 0.5131 H 0 0 0 0 0 0 -7.9632 -1.1694 -1.5417 H 0 0 0 0 0 0 -10.2503 -1.9721 -1.2557 H 0 0 0 0 0 0 -8.9001 -4.8819 1.6319 H 0 0 0 0 0 0 -6.5828 -4.0822 1.3550 H 0 0 0 0 0 0 -11.5550 -3.6759 -1.5740 H 0 0 0 0 0 0 -12.8604 -4.3535 -0.6033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02655514 > -19.143 > 0.000113002 > 1 > ZINC02655514-824 $$$$ ZINC02655554 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 13.4076 -0.7763 1.4176 C 0 0 0 0 0 0 12.4969 -0.9735 2.4718 C 0 0 0 0 0 0 11.1343 -0.6641 2.2929 C 0 0 0 0 0 0 10.6601 -0.1532 1.0633 C 0 0 0 0 0 0 11.5876 0.0393 0.0143 C 0 0 0 0 0 0 12.9512 -0.2694 0.1870 C 0 0 0 0 0 0 9.2327 0.1708 0.8789 C 0 0 0 0 0 0 8.8385 1.3497 0.2075 C 0 0 0 0 0 0 7.4770 1.6620 0.0287 C 0 0 0 0 0 0 6.4812 0.7926 0.5178 C 0 0 0 0 0 0 6.8617 -0.3857 1.1913 C 0 0 0 0 0 0 8.2252 -0.6905 1.3678 C 0 0 0 0 0 0 5.0103 1.1313 0.3364 C 0 0 0 0 0 0 4.3981 0.6055 -0.9663 C 0 0 0 0 0 0 5.0469 -0.0101 -1.8110 O 0 0 0 0 0 0 3.0940 0.8993 -1.0650 O 0 0 0 0 0 0 2.3758 0.4757 -2.2238 C 0 0 0 0 0 0 0.9100 0.9127 -2.1344 C 0 0 0 0 0 0 0.1196 0.5357 -2.9960 O 0 0 0 0 0 0 0.5751 1.6874 -1.0865 N 0 0 0 0 0 0 -0.6842 2.2425 -0.7347 C 0 0 0 0 0 0 -0.8596 2.6501 0.6067 C 0 0 0 0 0 0 -2.0768 3.2243 1.0245 C 0 0 0 0 0 0 -3.1186 3.4033 0.0967 C 0 0 0 0 0 0 -2.9554 3.0136 -1.2455 C 0 0 0 0 0 0 -1.7385 2.4375 -1.6623 C 0 0 0 0 0 0 -4.6607 4.1262 0.6493 S 0 0 0 0 0 0 -4.3785 5.2817 1.5101 O 0 0 0 0 0 0 -5.5757 4.2269 -0.4948 O 0 0 0 0 0 0 -5.2969 2.9140 1.6543 N 0 0 0 0 0 0 14.4531 -1.0137 1.5522 H 0 0 0 0 0 0 12.8426 -1.3606 3.4192 H 0 0 0 0 0 0 10.4484 -0.8126 3.1141 H 0 0 0 0 0 0 11.2500 0.4182 -0.9393 H 0 0 0 0 0 0 13.6455 -0.1192 -0.6269 H 0 0 0 0 0 0 9.5882 2.0293 -0.1702 H 0 0 0 0 0 0 7.2039 2.5695 -0.4899 H 0 0 0 0 0 0 6.1124 -1.0660 1.5691 H 0 0 0 0 0 0 8.4990 -1.6045 1.8742 H 0 0 0 0 0 0 4.8889 2.2139 0.3664 H 0 0 0 0 0 0 4.4458 0.7264 1.1760 H 0 0 0 0 0 0 2.4133 -0.6110 -2.3213 H 0 0 0 0 0 0 2.8146 0.9059 -3.1260 H 0 0 0 0 0 0 1.3362 1.8393 -0.4417 H 0 0 0 0 0 0 -0.0677 2.5209 1.3301 H 0 0 0 0 0 0 -2.2235 3.5338 2.0494 H 0 0 0 0 0 0 -3.7597 3.1620 -1.9515 H 0 0 0 0 0 0 -1.6352 2.1610 -2.7013 H 0 0 0 0 0 0 -5.6539 2.1627 1.0684 H 0 0 0 0 0 0 -6.0486 3.3245 2.2037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02655554 > -12.9096 > 7.14887e-05 > 1 > ZINC02655554-825 $$$$ ZINC02655557 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.4736 -2.8816 -8.6677 C 0 0 0 0 0 0 5.0958 -2.7133 -8.3686 O 0 0 0 0 0 0 4.7560 -1.9418 -7.2794 C 0 0 0 0 0 0 3.3831 -1.8066 -6.9969 C 0 0 0 0 0 0 2.9425 -1.0374 -5.9036 C 0 0 0 0 0 0 3.8762 -0.3904 -5.0674 C 0 0 0 0 0 0 5.2516 -0.5148 -5.3482 C 0 0 0 0 0 0 5.6912 -1.2853 -6.4422 C 0 0 0 0 0 0 3.4891 0.3638 -4.0223 N 0 0 0 0 0 0 2.4373 0.2970 -3.1149 C 0 0 0 0 0 0 1.4536 -0.6077 -3.1433 N 0 0 0 0 0 0 0.5451 -0.4241 -2.1111 N 0 0 0 0 0 0 0.8700 0.6118 -1.3293 C 0 0 0 0 0 0 2.3363 1.4590 -1.8028 S 0 0 0 0 0 0 -0.0506 1.1427 0.0771 S 0 0 0 0 0 0 -1.3727 -0.1207 0.0606 C 0 0 0 0 0 0 -2.4040 0.0115 1.1825 C 0 0 0 0 0 0 -3.2374 -0.8788 1.3298 O 0 0 0 0 0 0 -2.3198 1.1114 1.9514 N 0 0 0 0 0 0 -3.1177 1.5142 3.0557 C 0 0 0 0 0 0 -4.4117 1.0039 3.3171 C 0 0 0 0 0 0 -5.1493 1.4656 4.4250 C 0 0 0 0 0 0 -4.6066 2.4413 5.2916 C 0 0 0 0 0 0 -3.3289 2.9693 5.0129 C 0 0 0 0 0 0 -2.5903 2.5091 3.9054 C 0 0 0 0 0 0 -5.3830 2.9514 6.4699 C 0 0 0 0 0 0 -5.2564 4.0953 6.8893 O 0 0 0 0 0 0 -6.1617 2.0692 7.0824 N 0 0 0 0 0 0 6.9510 -1.9280 -8.8970 H 0 0 0 0 0 0 7.0039 -3.3643 -7.8457 H 0 0 0 0 0 0 6.5755 -3.5200 -9.5452 H 0 0 0 0 0 0 2.6583 -2.2993 -7.6278 H 0 0 0 0 0 0 1.8815 -0.9503 -5.7215 H 0 0 0 0 0 0 5.9870 -0.0278 -4.7253 H 0 0 0 0 0 0 6.7531 -1.3569 -6.6174 H 0 0 0 0 0 0 4.1861 1.0337 -3.7396 H 0 0 0 0 0 0 -1.9028 -0.0763 -0.8915 H 0 0 0 0 0 0 -0.9224 -1.1118 0.1291 H 0 0 0 0 0 0 -1.5327 1.7030 1.7275 H 0 0 0 0 0 0 -4.8661 0.2661 2.6727 H 0 0 0 0 0 0 -6.1414 1.0726 4.5901 H 0 0 0 0 0 0 -2.9137 3.7329 5.6561 H 0 0 0 0 0 0 -1.6121 2.9282 3.7196 H 0 0 0 0 0 0 -6.1916 1.1190 6.7543 H 0 0 0 0 0 0 -6.6708 2.3739 7.8953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02655557 > -39.7529 > 9.2513e-05 > 1 > ZINC02655557-826 $$$$ ZINC02657162 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.9416 -7.8336 -3.3892 C 0 0 0 0 0 0 4.8057 -9.1994 -3.0732 C 0 0 0 0 0 0 4.2053 -9.5798 -1.8586 C 0 0 0 0 0 0 3.7476 -8.5876 -0.9742 C 0 0 0 0 0 0 3.8710 -7.1974 -1.2661 C 0 0 0 0 0 0 4.4788 -6.8462 -2.4943 C 0 0 0 0 0 0 3.3077 -6.4571 -0.1679 C 0 0 0 0 0 0 2.8670 -7.3829 0.7433 C 0 0 0 0 0 0 3.1315 -8.6532 0.2580 N 0 0 0 0 0 0 2.8979 -9.5000 0.7545 H 0 0 0 0 0 0 3.2066 -4.9699 -0.0330 C 0 0 0 0 0 0 1.9225 -4.4262 -0.6785 C 0 0 0 0 0 0 1.8378 -2.9750 -0.5657 N 0 0 0 0 0 0 1.4062 -2.3193 0.5183 C 0 0 0 0 0 0 1.0129 -2.8827 1.5369 O 0 0 0 0 0 0 1.3618 -0.8233 0.3933 C 0 0 0 0 0 0 0.3363 -0.0989 1.0430 C 0 0 0 0 0 0 0.2868 1.3070 0.9522 C 0 0 0 0 0 0 1.2718 1.9918 0.2163 C 0 0 0 0 0 0 2.3112 1.2858 -0.4189 C 0 0 0 0 0 0 2.3572 -0.1208 -0.3290 C 0 0 0 0 0 0 1.2269 3.7804 0.1366 S 0 0 0 0 0 0 2.5414 4.2641 -0.3094 O 0 0 0 0 0 0 -0.0042 4.1934 -0.5490 O 0 0 0 0 0 0 1.0505 4.2278 1.7771 N 0 0 1 0 0 0 2.1624 4.0125 2.6978 C 0 0 0 0 0 0 2.1428 5.0359 3.7868 C 0 0 0 0 0 0 2.7235 5.0991 5.0230 C 0 0 0 0 0 0 2.3348 6.3456 5.5883 C 0 0 0 0 0 0 1.5469 6.9549 4.6537 C 0 0 0 0 0 0 1.4207 6.1710 3.5486 O 0 0 0 0 0 0 5.4041 -7.5422 -4.3221 H 0 0 0 0 0 0 5.1624 -9.9527 -3.7621 H 0 0 0 0 0 0 4.0987 -10.6248 -1.6114 H 0 0 0 0 0 0 4.5900 -5.8031 -2.7457 H 0 0 0 0 0 0 2.3833 -7.2325 1.6999 H 0 0 0 0 0 0 4.0783 -4.4984 -0.4880 H 0 0 0 0 0 0 3.2337 -4.6936 1.0222 H 0 0 0 0 0 0 1.0449 -4.8876 -0.2203 H 0 0 0 0 0 0 1.8946 -4.6935 -1.7354 H 0 0 0 0 0 0 2.0768 -2.4238 -1.3741 H 0 0 0 0 0 0 -0.4163 -0.6268 1.6131 H 0 0 0 0 0 0 -0.4965 1.8671 1.4427 H 0 0 0 0 0 0 3.0690 1.8289 -0.9656 H 0 0 0 0 0 0 3.1697 -0.6505 -0.8052 H 0 0 0 0 0 0 0.6939 5.1795 1.8598 H 0 0 0 0 0 0 2.1003 3.0056 3.1113 H 0 0 0 0 0 0 3.1092 4.0828 2.1607 H 0 0 0 0 0 0 3.3517 4.3406 5.4670 H 0 0 0 0 0 0 2.5989 6.7477 6.5558 H 0 0 0 0 0 0 1.0227 7.8993 4.6129 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02657162 > -24.0058 > 0.000102404 > 1 > 25_R_22_26_46 > 25_R_22_26_46 > ZINC02657162-827 $$$$ ZINC02658665 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.2538 -3.1466 1.0284 C 0 0 0 0 0 0 1.6881 -2.4639 -0.0471 C 0 0 0 0 0 0 1.6682 -0.9921 -0.0918 C 0 0 0 0 0 0 0.5580 -0.2721 0.4065 C 0 0 0 0 0 0 0.5480 1.1370 0.3781 C 0 0 0 0 0 0 1.6536 1.8310 -0.1464 C 0 0 0 0 0 0 2.7719 1.1298 -0.6350 C 0 0 0 0 0 0 2.7771 -0.2793 -0.6065 C 0 0 0 0 0 0 1.6445 3.6213 -0.1460 S 0 0 0 0 0 0 2.9887 4.1005 -0.4983 O 0 0 0 0 0 0 0.4574 4.0887 -0.8732 O 0 0 0 0 0 0 1.3882 3.9901 1.5028 N 0 0 1 0 0 0 2.4491 3.7171 2.4674 C 0 0 0 0 0 0 2.3757 4.6781 3.6097 C 0 0 0 0 0 0 2.9022 4.6747 4.8715 C 0 0 0 0 0 0 2.4816 5.8862 5.4877 C 0 0 0 0 0 0 1.7309 6.5435 4.5552 C 0 0 0 0 0 0 1.6573 5.8219 3.4039 O 0 0 0 0 0 0 2.1486 -3.0680 -1.2077 N 0 0 0 0 0 0 2.3334 -4.4541 -1.3285 N 0 0 0 0 0 0 3.4629 -5.1490 -1.0642 C 0 0 0 0 0 0 3.5915 -6.7695 -1.3907 S 0 0 0 0 0 0 4.4096 -4.3513 -0.5183 N 0 0 0 0 0 0 5.7473 -4.7702 -0.1263 C 0 0 0 0 0 0 6.5810 -3.5748 0.2924 C 0 0 0 0 0 0 6.7526 -2.4864 -0.5900 C 0 0 0 0 0 0 7.5141 -1.3687 -0.1965 C 0 0 0 0 0 0 8.1073 -1.3356 1.0803 C 0 0 0 0 0 0 7.9405 -2.4211 1.9621 C 0 0 0 0 0 0 7.1791 -3.5392 1.5690 C 0 0 0 0 0 0 1.2504 -4.2266 1.0598 H 0 0 0 0 0 0 0.8935 -2.6348 1.9092 H 0 0 0 0 0 0 -0.2968 -0.7995 0.8053 H 0 0 0 0 0 0 -0.2981 1.6946 0.7536 H 0 0 0 0 0 0 3.6200 1.6760 -1.0224 H 0 0 0 0 0 0 3.6485 -0.8077 -0.9655 H 0 0 0 0 0 0 1.0359 4.9406 1.6147 H 0 0 0 0 0 0 2.3624 2.6892 2.8200 H 0 0 0 0 0 0 3.4232 3.8119 1.9858 H 0 0 0 0 0 0 3.5161 3.8955 5.2996 H 0 0 0 0 0 0 2.7016 6.2350 6.4865 H 0 0 0 0 0 0 1.2031 7.4868 4.5442 H 0 0 0 0 0 0 2.3274 -2.5046 -2.0301 H 0 0 0 0 0 0 1.5428 -4.9585 -1.7096 H 0 0 0 0 0 0 4.1390 -3.4005 -0.3158 H 0 0 0 0 0 0 5.6794 -5.4909 0.6901 H 0 0 0 0 0 0 6.2431 -5.2705 -0.9597 H 0 0 0 0 0 0 6.3064 -2.5108 -1.5739 H 0 0 0 0 0 0 7.6481 -0.5388 -0.8753 H 0 0 0 0 0 0 8.6942 -0.4799 1.3818 H 0 0 0 0 0 0 8.3981 -2.3970 2.9407 H 0 0 0 0 0 0 7.0546 -4.3669 2.2526 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02658665 > -42.1004 > 0.0001105 > 1 > 12_R_9_13_37 > 12_R_9_13_37 > ZINC02658665-828 $$$$ ZINC02660197 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1385 -2.8517 -0.6454 C 0 0 0 0 0 0 1.0053 -2.1802 -0.4126 C 0 0 0 0 0 0 1.0319 -0.7110 -0.2847 C 0 0 0 0 0 0 -0.0077 -0.0283 0.3892 C 0 0 0 0 0 0 0.0128 1.3763 0.5031 C 0 0 0 0 0 0 1.0714 2.1059 -0.0673 C 0 0 0 0 0 0 2.1120 1.4440 -0.7451 C 0 0 0 0 0 0 2.0880 0.0389 -0.8552 C 0 0 0 0 0 0 1.1009 3.8874 0.1100 S 0 0 0 0 0 0 2.4038 4.3881 -0.3510 O 0 0 0 0 0 0 -0.1539 4.4380 -0.4180 O 0 0 0 0 0 0 1.0499 4.0910 1.8061 N 0 0 1 0 0 0 2.2113 3.7108 2.6043 C 0 0 0 0 0 0 2.2963 4.5525 3.8365 C 0 0 0 0 0 0 2.9722 4.4181 5.0173 C 0 0 0 0 0 0 2.6539 5.5645 5.7976 C 0 0 0 0 0 0 1.8084 6.3180 5.0342 C 0 0 0 0 0 0 1.5810 5.7166 3.8351 O 0 0 0 0 0 0 2.2327 -2.7948 -0.2203 N 0 0 0 0 0 0 2.4051 -4.1748 -0.2242 N 0 0 0 0 0 0 3.5555 -4.7170 0.1906 C 0 0 0 0 0 0 4.4869 -4.0355 0.6205 O 0 0 0 0 0 0 3.6194 -6.2176 0.1767 C 0 0 0 0 0 0 2.9547 -6.9706 -0.8205 C 0 0 0 0 0 0 3.0381 -8.3770 -0.8237 C 0 0 0 0 0 0 3.7930 -9.0428 0.1592 C 0 0 0 0 0 0 4.4720 -8.3013 1.1455 C 0 0 0 0 0 0 4.3882 -6.8948 1.1492 C 0 0 0 0 0 0 3.8644 -10.4035 0.1433 O 0 0 0 0 0 0 -0.1785 -3.9273 -0.7160 H 0 0 0 0 0 0 -1.0738 -2.3264 -0.7762 H 0 0 0 0 0 0 -0.8225 -0.5811 0.8338 H 0 0 0 0 0 0 -0.7748 1.9035 1.0222 H 0 0 0 0 0 0 2.9180 2.0165 -1.1813 H 0 0 0 0 0 0 2.8808 -0.4596 -1.3944 H 0 0 0 0 0 0 0.7358 5.0294 2.0521 H 0 0 0 0 0 0 2.1434 2.6536 2.8615 H 0 0 0 0 0 0 3.1232 3.8428 2.0205 H 0 0 0 0 0 0 3.6181 3.5951 5.2871 H 0 0 0 0 0 0 3.0008 5.8092 6.7913 H 0 0 0 0 0 0 1.3021 7.2616 5.1817 H 0 0 0 0 0 0 3.0349 -2.2654 0.1087 H 0 0 0 0 0 0 1.6200 -4.7265 -0.5311 H 0 0 0 0 0 0 2.3867 -6.4817 -1.5983 H 0 0 0 0 0 0 2.5283 -8.9483 -1.5863 H 0 0 0 0 0 0 5.0623 -8.7970 1.9020 H 0 0 0 0 0 0 4.9173 -6.3296 1.9041 H 0 0 0 0 0 0 4.4113 -10.7635 0.8240 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02660197 > -25.5529 > 7.13223e-05 > 1 > 12_R_9_13_36 > 12_R_9_13_36 > ZINC02660197-829 $$$$ ZINC02660773 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.6347 -2.2091 1.6309 C 0 0 0 0 0 0 1.2719 -2.8172 1.7274 C 0 0 0 0 0 0 0.8993 -4.1262 1.6491 C 0 0 0 0 0 0 -0.5137 -4.2067 1.8023 C 0 0 0 0 0 0 -0.9802 -2.9211 1.9591 C 0 0 0 0 0 0 0.1220 -2.0652 1.9310 N 0 0 0 0 0 0 0.0884 -0.6148 2.0806 C 0 0 0 0 0 0 -0.1520 0.0840 0.7341 C 0 0 0 0 0 0 -0.1946 1.5936 0.8748 C 0 0 0 0 0 0 -1.4167 2.2454 1.1450 C 0 0 0 0 0 0 -1.4542 3.6472 1.2814 C 0 0 0 0 0 0 -0.2730 4.4009 1.1490 C 0 0 0 0 0 0 0.9474 3.7534 0.8800 C 0 0 0 0 0 0 0.9883 2.3518 0.7430 C 0 0 0 0 0 0 -0.3104 5.7473 1.2810 F 0 0 0 0 0 0 -2.3831 -2.4100 2.1447 C 0 0 0 0 0 0 -1.3776 -5.4193 1.8070 C 0 0 0 0 0 0 -2.5964 -5.3821 1.9940 O 0 0 0 0 0 0 -0.6604 -6.7493 1.5662 C 0 0 0 0 0 0 -1.5884 -7.8233 1.5864 O 0 0 0 0 0 0 -1.1485 -9.0667 1.3801 C 0 0 0 0 0 0 0.0342 -9.3386 1.1668 O 0 0 0 0 0 0 -2.2374 -10.0847 1.4341 C 0 0 0 0 0 0 -3.5842 -9.7277 1.6806 C 0 0 0 0 0 0 -4.5891 -10.7136 1.7263 C 0 0 0 0 0 0 -4.2736 -12.0752 1.5334 C 0 0 0 0 0 0 -2.9280 -12.4336 1.2783 C 0 0 0 0 0 0 -1.9236 -11.4469 1.2327 C 0 0 0 0 0 0 -5.3526 -13.0026 1.5827 N 0 0 0 0 0 0 -5.3127 -14.3401 1.6568 C 0 0 0 0 0 0 -4.3139 -15.0386 1.7199 O 0 0 0 0 0 0 -6.5104 -14.8979 1.6686 N 0 0 0 0 0 0 2.9397 -1.7818 2.5863 H 0 0 0 0 0 0 3.3754 -2.9594 1.3535 H 0 0 0 0 0 0 2.6641 -1.4229 0.8766 H 0 0 0 0 0 0 1.5852 -4.9482 1.5011 H 0 0 0 0 0 0 1.0267 -0.2755 2.5185 H 0 0 0 0 0 0 -0.6799 -0.3452 2.8048 H 0 0 0 0 0 0 -1.0865 -0.2618 0.2912 H 0 0 0 0 0 0 0.6321 -0.1897 0.0274 H 0 0 0 0 0 0 -2.3292 1.6760 1.2487 H 0 0 0 0 0 0 -2.3876 4.1498 1.4876 H 0 0 0 0 0 0 1.8502 4.3374 0.7791 H 0 0 0 0 0 0 1.9303 1.8645 0.5367 H 0 0 0 0 0 0 -3.0722 -2.9110 1.4650 H 0 0 0 0 0 0 -2.7273 -2.5972 3.1620 H 0 0 0 0 0 0 -2.4820 -1.3450 1.9461 H 0 0 0 0 0 0 -0.1523 -6.7106 0.6019 H 0 0 0 0 0 0 0.0947 -6.8933 2.3399 H 0 0 0 0 0 0 -3.8629 -8.6950 1.8378 H 0 0 0 0 0 0 -5.6074 -10.4084 1.9174 H 0 0 0 0 0 0 -2.6368 -13.4594 1.1086 H 0 0 0 0 0 0 -0.9029 -11.7463 1.0392 H 0 0 0 0 0 0 -6.2623 -12.5794 1.5949 H 0 0 0 0 0 0 -7.3676 -14.3802 1.6130 H 0 0 0 0 0 0 -6.5077 -15.9040 1.7286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02660773 > -27.5996 > 7.56224e-05 > 1 > ZINC02660773-830 $$$$ ZINC02660875 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.3477 -0.5837 -0.8118 C 0 0 0 0 0 0 0.1342 0.1268 -0.8711 C 0 0 0 0 0 0 0.1085 1.5024 -0.5680 C 0 0 0 0 0 0 1.2915 2.1836 -0.2016 C 0 0 0 0 0 0 2.5042 1.4604 -0.1510 C 0 0 0 0 0 0 2.5333 0.0843 -0.4519 C 0 0 0 0 0 0 1.2459 3.6211 0.1099 C 0 0 0 0 0 0 1.9677 4.4153 1.0496 C 0 0 0 0 0 0 1.5142 5.6935 0.9067 C 0 0 0 0 0 0 0.5736 5.6645 -0.1062 N 0 0 0 0 0 0 0.4205 4.4022 -0.5823 N 0 0 0 0 0 0 -0.1920 6.7390 -0.6368 C 0 0 0 0 0 0 0.1384 8.0803 -0.3304 C 0 0 0 0 0 0 -0.6237 9.1429 -0.8555 C 0 0 0 0 0 0 -1.7233 8.8773 -1.6928 C 0 0 0 0 0 0 -2.0596 7.5473 -2.0065 C 0 0 0 0 0 0 -1.2980 6.4847 -1.4822 C 0 0 0 0 0 0 2.9561 3.9546 2.0719 C 0 0 0 0 0 0 2.8242 2.8912 2.6685 O 0 0 0 0 0 0 4.0021 4.7682 2.2582 N 0 0 0 0 0 0 5.0815 4.4830 3.1950 C 0 0 0 0 0 0 6.1552 5.5796 3.1523 C 0 0 0 0 0 0 7.2901 5.3028 4.1195 C 0 0 0 0 0 0 7.2280 5.7932 5.4426 C 0 0 0 0 0 0 8.2800 5.5319 6.3436 C 0 0 0 0 0 0 9.3893 4.7759 5.9184 C 0 0 0 0 0 0 9.4603 4.2859 4.6008 C 0 0 0 0 0 0 8.4079 4.5479 3.7007 C 0 0 0 0 0 0 10.7431 4.4556 7.0458 S 0 0 0 0 0 0 10.6117 5.3478 8.2050 O 0 0 0 0 0 0 10.9138 3.0069 7.2097 O 0 0 0 0 0 0 12.0960 5.0104 6.1800 N 0 0 0 0 0 0 1.3689 -1.6391 -1.0414 H 0 0 0 0 0 0 -0.7781 -0.3812 -1.1476 H 0 0 0 0 0 0 -0.8260 2.0430 -0.6152 H 0 0 0 0 0 0 3.4223 1.9584 0.1202 H 0 0 0 0 0 0 3.4660 -0.4584 -0.4042 H 0 0 0 0 0 0 1.7659 6.5925 1.4464 H 0 0 0 0 0 0 0.9800 8.3153 0.3013 H 0 0 0 0 0 0 -0.3637 10.1643 -0.6176 H 0 0 0 0 0 0 -2.3078 9.6920 -2.0960 H 0 0 0 0 0 0 -2.9020 7.3385 -2.6501 H 0 0 0 0 0 0 -1.5704 5.4692 -1.7323 H 0 0 0 0 0 0 4.0658 5.5965 1.6900 H 0 0 0 0 0 0 4.6700 4.3962 4.2026 H 0 0 0 0 0 0 5.5237 3.5146 2.9521 H 0 0 0 0 0 0 6.5644 5.6677 2.1447 H 0 0 0 0 0 0 5.7151 6.5486 3.3924 H 0 0 0 0 0 0 6.3749 6.3680 5.7744 H 0 0 0 0 0 0 8.2412 5.9026 7.3579 H 0 0 0 0 0 0 10.3216 3.7088 4.2961 H 0 0 0 0 0 0 8.4631 4.1637 2.6919 H 0 0 0 0 0 0 12.1011 6.0272 6.2071 H 0 0 0 0 0 0 12.9293 4.6363 6.6285 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02660875 > -11.2512 > 8.61426e-05 > 1 > ZINC02660875-831 $$$$ ZINC02661093 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5530 0.5256 -2.3437 C 0 0 0 0 0 0 -1.1199 1.1413 -1.0591 C 0 0 0 0 0 0 -0.2497 0.8425 0.1703 C 0 0 0 0 0 0 -0.8176 1.4580 1.4610 C 0 0 0 0 0 0 0.0228 1.1346 2.6177 N 0 0 0 0 0 0 1.0148 1.9733 3.0166 C 0 0 0 0 0 0 1.2655 3.0429 2.4617 O 0 0 0 0 0 0 1.8255 1.5022 4.1944 C 0 0 0 0 0 0 2.9019 2.2929 4.6581 C 0 0 0 0 0 0 3.6923 1.8622 5.7366 C 0 0 0 0 0 0 3.4135 0.6314 6.3514 C 0 0 0 0 0 0 2.3427 -0.1615 5.8969 C 0 0 0 0 0 0 1.5157 0.2611 4.8203 C 0 0 0 0 0 0 0.3529 -0.5114 4.2649 C 0 0 0 0 0 0 -0.2924 -0.0639 3.2295 N 0 0 0 0 0 0 -0.1161 -1.8062 4.8797 C 0 0 0 0 0 0 0.2599 -2.2333 5.9682 O 0 0 0 0 0 0 -1.0267 -2.4797 4.1574 N 0 0 0 0 0 0 -1.6296 -3.7421 4.5654 C 0 0 0 0 0 0 -2.6358 -4.2346 3.5162 C 0 0 0 0 0 0 -3.2788 -5.5493 3.9149 C 0 0 0 0 0 0 -2.6904 -6.7720 3.5235 C 0 0 0 0 0 0 -3.2852 -7.9935 3.8983 C 0 0 0 0 0 0 -4.4639 -7.9881 4.6676 C 0 0 0 0 0 0 -5.0586 -6.7736 5.0603 C 0 0 0 0 0 0 -4.4629 -5.5527 4.6846 C 0 0 0 0 0 0 -5.2219 -9.5468 5.1174 S 0 0 0 0 0 0 -4.2688 -10.3521 5.8907 O 0 0 0 0 0 0 -6.5810 -9.2864 5.6094 O 0 0 0 0 0 0 -5.4089 -10.3224 3.6170 N 0 0 0 0 0 0 -1.1891 0.7554 -3.1991 H 0 0 0 0 0 0 0.4437 0.9116 -2.5605 H 0 0 0 0 0 0 -0.4823 -0.5598 -2.2659 H 0 0 0 0 0 0 -2.1304 0.7644 -0.8956 H 0 0 0 0 0 0 -1.2110 2.2208 -1.1890 H 0 0 0 0 0 0 -0.1526 -0.2370 0.2934 H 0 0 0 0 0 0 0.7581 1.2253 0.0010 H 0 0 0 0 0 0 -0.9236 2.5388 1.3448 H 0 0 0 0 0 0 -1.8295 1.0876 1.6332 H 0 0 0 0 0 0 3.1278 3.2360 4.1790 H 0 0 0 0 0 0 4.5147 2.4710 6.0851 H 0 0 0 0 0 0 4.0236 0.2893 7.1754 H 0 0 0 0 0 0 2.1953 -1.0988 6.4067 H 0 0 0 0 0 0 -1.3116 -2.0605 3.2836 H 0 0 0 0 0 0 -0.8439 -4.4854 4.7134 H 0 0 0 0 0 0 -2.1242 -3.6103 5.5298 H 0 0 0 0 0 0 -3.4183 -3.4893 3.3670 H 0 0 0 0 0 0 -2.1419 -4.3602 2.5516 H 0 0 0 0 0 0 -1.7811 -6.7797 2.9393 H 0 0 0 0 0 0 -2.8467 -8.9375 3.6078 H 0 0 0 0 0 0 -5.9643 -6.7858 5.6495 H 0 0 0 0 0 0 -4.9171 -4.6216 4.9931 H 0 0 0 0 0 0 -6.1893 -9.8917 3.1270 H 0 0 0 0 0 0 -5.5972 -11.3064 3.7950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02661093 > 32.2683 > 8.57328e-05 > 1 > ZINC02661093-832 $$$$ ZINC02663721 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.0729 5.2858 -0.8653 C 0 0 0 0 0 0 5.9585 4.4218 -0.7297 O 0 0 0 0 0 0 4.7337 4.9502 -0.5570 C 0 0 0 0 0 0 4.5177 6.1626 -0.5104 O 0 0 0 0 0 0 3.6634 3.9182 -0.4284 C 0 0 0 0 0 0 2.3250 4.3287 -0.2408 C 0 0 0 0 0 0 1.2922 3.3794 -0.1146 C 0 0 0 0 0 0 1.5756 1.9986 -0.1652 C 0 0 0 0 0 0 2.9136 1.5825 -0.3649 C 0 0 0 0 0 0 3.9456 2.5331 -0.4911 C 0 0 0 0 0 0 0.4760 1.1040 -0.0479 N 0 0 0 0 0 0 0.4695 -0.2070 0.2502 C 0 0 0 0 0 0 1.4758 -0.8682 0.4999 O 0 0 0 0 0 0 -0.8860 -0.7318 0.2568 C 0 0 0 0 0 0 -1.1100 -2.0344 0.5248 C 0 0 0 0 0 0 -2.4195 -2.7082 0.5731 C 0 0 0 0 0 0 -3.6414 -2.0151 0.3937 C 0 0 0 0 0 0 -4.8696 -2.7051 0.4444 C 0 0 0 0 0 0 -4.8806 -4.0941 0.6680 C 0 0 0 0 0 0 -3.6758 -4.7966 0.8497 C 0 0 0 0 0 0 -2.4503 -4.1028 0.7998 C 0 0 0 0 0 0 -6.4368 -4.9748 0.7674 S 0 0 0 0 0 0 -7.5230 -3.9961 0.9192 O 0 0 0 0 0 0 -6.4751 -5.9915 -0.2914 O 0 0 0 0 0 0 -6.2990 -5.8147 2.2499 N 0 0 1 0 0 0 -6.3286 -5.0632 3.5007 C 0 0 0 0 0 0 -6.8928 -5.9034 4.6005 C 0 0 0 0 0 0 -6.8495 -5.8134 5.9641 C 0 0 0 0 0 0 -7.5937 -6.9175 6.4654 C 0 0 0 0 0 0 -8.0406 -7.6003 5.3702 C 0 0 0 0 0 0 -7.6238 -6.9948 4.2251 O 0 0 0 0 0 0 6.9569 5.9361 -1.7333 H 0 0 0 0 0 0 7.1920 5.9083 0.0225 H 0 0 0 0 0 0 7.9831 4.7010 -0.9964 H 0 0 0 0 0 0 2.0847 5.3819 -0.1925 H 0 0 0 0 0 0 0.2801 3.7284 0.0286 H 0 0 0 0 0 0 3.1760 0.5373 -0.4328 H 0 0 0 0 0 0 4.9560 2.1801 -0.6389 H 0 0 0 0 0 0 -0.4312 1.5221 -0.1632 H 0 0 0 0 0 0 -1.7120 -0.0725 0.0446 H 0 0 0 0 0 0 -0.2562 -2.6676 0.7310 H 0 0 0 0 0 0 -3.6613 -0.9510 0.2187 H 0 0 0 0 0 0 -5.8033 -2.1778 0.3114 H 0 0 0 0 0 0 -3.7036 -5.8628 1.0232 H 0 0 0 0 0 0 -1.5292 -4.6518 0.9357 H 0 0 0 0 0 0 -6.9472 -6.6011 2.2861 H 0 0 0 0 0 0 -5.3204 -4.7293 3.7465 H 0 0 0 0 0 0 -6.9448 -4.1707 3.3837 H 0 0 0 0 0 0 -6.3439 -5.0462 6.5324 H 0 0 0 0 0 0 -7.7807 -7.1795 7.4969 H 0 0 0 0 0 0 -8.6375 -8.4907 5.2315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02663721 > -22.467 > 0.000118687 > 1 > 25_R_22_26_46 > 25_R_22_26_46 > ZINC02663721-833 $$$$ ZINC02664906 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.9664 1.2067 -1.5163 C 0 0 0 0 0 0 5.1118 1.7647 -0.2322 C 0 0 0 0 0 0 3.9725 2.0609 0.5406 C 0 0 0 0 0 0 2.6800 1.8069 0.0330 C 0 0 0 0 0 0 2.5413 1.2374 -1.2531 C 0 0 0 0 0 0 3.6811 0.9416 -2.0252 C 0 0 0 0 0 0 1.4637 2.1414 0.8862 C 0 0 0 0 0 0 0.3601 2.7098 0.1225 N 0 0 0 0 0 0 0.1614 3.9906 -0.2616 C 0 0 0 0 0 0 -1.0015 4.1638 -0.8982 N 0 0 0 0 0 0 -1.5866 2.9230 -0.9689 N 0 0 0 0 0 0 -0.7444 2.0975 -0.3495 C 0 0 0 0 0 0 -1.0257 0.3662 -0.1440 S 0 0 0 0 0 0 -2.5314 0.1896 -1.1659 C 0 0 0 0 0 0 -3.0601 -1.2400 -1.2890 C 0 0 0 0 0 0 -3.9763 -1.4690 -2.0746 O 0 0 0 0 0 0 -2.4660 -2.1698 -0.5205 N 0 0 0 0 0 0 -2.7238 -3.5626 -0.4133 C 0 0 0 0 0 0 -3.9368 -4.1694 -0.8179 C 0 0 0 0 0 0 -4.1252 -5.5570 -0.6641 C 0 0 0 0 0 0 -3.1054 -6.3618 -0.1073 C 0 0 0 0 0 0 -1.9088 -5.7507 0.3216 C 0 0 0 0 0 0 -1.7191 -4.3634 0.1690 C 0 0 0 0 0 0 -3.2938 -7.8394 0.0728 C 0 0 0 0 0 0 -2.7632 -8.4584 0.9871 O 0 0 0 0 0 0 -4.0085 -8.4550 -0.8599 N 0 0 0 0 0 0 1.0616 5.1042 0.0228 C 0 0 0 0 0 0 2.4156 5.2063 -0.1748 C 0 0 0 0 0 0 2.9472 6.4635 0.2396 C 0 0 0 0 0 0 1.9892 7.3053 0.7420 C 0 0 0 0 0 0 0.4077 6.5712 0.7068 S 0 0 0 0 0 0 5.8403 0.9780 -2.1094 H 0 0 0 0 0 0 6.0987 1.9635 0.1606 H 0 0 0 0 0 0 4.0985 2.4882 1.5253 H 0 0 0 0 0 0 1.5649 1.0222 -1.6618 H 0 0 0 0 0 0 3.5689 0.5090 -3.0092 H 0 0 0 0 0 0 1.7378 2.8532 1.6658 H 0 0 0 0 0 0 1.1304 1.2414 1.4024 H 0 0 0 0 0 0 -3.3252 0.8113 -0.7502 H 0 0 0 0 0 0 -2.3278 0.5625 -2.1706 H 0 0 0 0 0 0 -1.6869 -1.8153 0.0150 H 0 0 0 0 0 0 -4.7441 -3.5873 -1.2370 H 0 0 0 0 0 0 -5.0674 -5.9907 -0.9641 H 0 0 0 0 0 0 -1.1312 -6.3535 0.7700 H 0 0 0 0 0 0 -0.7901 -3.9237 0.5018 H 0 0 0 0 0 0 -4.3739 -7.9289 -1.6352 H 0 0 0 0 0 0 -4.1257 -9.4516 -0.7830 H 0 0 0 0 0 0 3.0355 4.4364 -0.6099 H 0 0 0 0 0 0 3.9973 6.7033 0.1483 H 0 0 0 0 0 0 2.1070 8.3119 1.1184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 M END > ZINC02664906 > -26.8984 > 0.00011544 > 1 > ZINC02664906-834 $$$$ ZINC02667127 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.4952 -1.1938 -1.6494 C 0 0 0 0 0 0 -4.3378 -2.1502 -1.9590 C 0 0 0 0 0 0 -3.2415 -2.0808 -0.9092 C 0 0 0 0 0 0 -2.1194 -1.2590 -1.1389 C 0 0 0 0 0 0 -1.0765 -1.1670 -0.1948 C 0 0 0 0 0 0 -1.1781 -1.9050 1.0109 C 0 0 0 0 0 0 -2.2991 -2.7257 1.2416 C 0 0 0 0 0 0 -3.3425 -2.8241 0.2882 C 0 0 0 0 0 0 -4.4672 -3.6031 0.4601 O 0 0 0 0 0 0 -4.6072 -4.3366 1.6760 C 0 0 0 0 0 0 -5.9415 -5.0874 1.6699 C 0 0 0 0 0 0 -6.2340 -5.8468 2.5931 O 0 0 0 0 0 0 -6.7569 -4.8745 0.6286 N 0 0 0 0 0 0 -7.9890 -5.5207 0.5328 N 0 0 0 0 0 0 -0.2206 -1.8465 1.9870 O 0 0 0 0 0 0 0.0778 -0.3153 -0.5073 C 0 0 0 0 0 0 1.4759 -0.6094 -0.4671 C 0 0 0 0 0 0 2.1164 0.5542 -0.7903 C 0 0 0 0 0 0 1.1124 1.4655 -1.0319 N 0 0 0 0 0 0 -0.1237 0.9476 -0.8725 N 0 0 0 0 0 0 1.2495 2.4310 -1.3027 H 0 0 0 0 0 0 3.5651 0.8958 -0.9073 C 0 0 0 0 0 0 2.1023 -1.8857 -0.1500 C 0 0 0 0 0 0 3.1652 -2.0008 0.6569 N 0 0 0 0 0 0 3.5267 -3.3396 0.7735 C 0 0 0 0 0 0 4.5888 -3.8598 1.5430 C 0 0 0 0 0 0 4.8585 -5.2423 1.5785 C 0 0 0 0 0 0 4.0628 -6.1347 0.8350 C 0 0 0 0 0 0 2.9968 -5.6451 0.0564 C 0 0 0 0 0 0 2.7363 -4.2626 0.0286 C 0 0 0 0 0 0 1.4854 -3.3909 -0.8500 S 0 0 0 0 0 0 -5.9544 -1.4293 -0.6889 H 0 0 0 0 0 0 -5.1484 -0.1607 -1.6081 H 0 0 0 0 0 0 -6.2691 -1.2560 -2.4146 H 0 0 0 0 0 0 -3.9169 -1.9133 -2.9369 H 0 0 0 0 0 0 -4.7055 -3.1742 -2.0333 H 0 0 0 0 0 0 -2.0475 -0.6869 -2.0527 H 0 0 0 0 0 0 -2.3323 -3.2702 2.1724 H 0 0 0 0 0 0 -3.7985 -5.0608 1.7846 H 0 0 0 0 0 0 -4.5937 -3.6666 2.5368 H 0 0 0 0 0 0 -6.4554 -4.2496 -0.1081 H 0 0 0 0 0 0 -7.9259 -6.3834 1.0750 H 0 0 0 0 0 0 -8.6999 -4.9440 0.9791 H 0 0 0 0 0 0 0.4880 -1.2442 1.8091 H 0 0 0 0 0 0 4.0975 0.1259 -1.4664 H 0 0 0 0 0 0 3.7145 1.8467 -1.4185 H 0 0 0 0 0 0 4.0225 0.9637 0.0800 H 0 0 0 0 0 0 5.1959 -3.1749 2.1138 H 0 0 0 0 0 0 5.6759 -5.6180 2.1782 H 0 0 0 0 0 0 4.2698 -7.1964 0.8651 H 0 0 0 0 0 0 2.3771 -6.3195 -0.5162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC02667127 > 32.6149 > 0.000118466 > 1 > ZINC02667127-835 $$$$ ZINC02668766 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.0656 9.2227 2.0250 C 0 0 0 0 0 0 -7.5699 9.4426 1.9335 C 0 0 0 0 0 0 -6.9607 9.6520 0.6806 C 0 0 0 0 0 0 -5.5709 9.8607 0.5921 C 0 0 0 0 0 0 -4.7726 9.8710 1.7616 C 0 0 0 0 0 0 -5.3898 9.6516 3.0120 C 0 0 0 0 0 0 -6.7796 9.4431 3.0995 C 0 0 0 0 0 0 -3.3622 10.0547 1.7574 N 0 0 0 0 0 0 -2.5684 10.5572 0.7949 C 0 0 0 0 0 0 -2.9651 10.9929 -0.2829 O 0 0 0 0 0 0 -1.0750 10.5969 1.1107 C 0 0 0 0 0 0 -0.2162 10.0170 -0.0345 C 0 0 1 0 0 0 -0.6242 10.2807 -1.0114 H 0 0 0 0 0 0 1.2161 10.5374 -0.0049 C 0 0 0 0 0 0 1.4805 11.7361 0.0238 O 0 0 0 0 0 0 2.1496 9.5850 -0.0031 N 0 0 0 0 0 0 1.7550 8.2656 0.0297 C 0 0 0 0 0 0 2.6554 7.3416 0.0473 N 0 0 0 0 0 0 2.0456 6.0609 0.0963 N 0 0 0 0 0 0 2.8761 5.1054 0.0252 C 0 0 0 0 0 0 2.5050 3.6778 0.0524 C 0 0 0 0 0 0 3.3960 2.6385 -0.0059 C 0 0 0 0 0 0 2.6767 1.4534 0.0459 N 0 0 0 0 0 0 3.1014 0.5380 0.0183 H 0 0 0 0 0 0 1.3193 1.7043 0.1365 C 0 0 0 0 0 0 1.1777 3.1252 0.1418 C 0 0 0 0 0 0 -0.1397 3.6393 0.2269 C 0 0 0 0 0 0 -1.2579 2.7833 0.3037 C 0 0 0 0 0 0 -1.0847 1.3863 0.2974 C 0 0 0 0 0 0 0.2106 0.8430 0.2133 C 0 0 0 0 0 0 -0.0621 8.2247 0.0553 S 0 0 0 0 0 0 -9.3178 8.6044 2.8870 H 0 0 0 0 0 0 -9.5805 10.1785 2.1244 H 0 0 0 0 0 0 -9.4402 8.7219 1.1317 H 0 0 0 0 0 0 -7.5542 9.6524 -0.2222 H 0 0 0 0 0 0 -5.1410 10.0036 -0.3877 H 0 0 0 0 0 0 -4.8049 9.6472 3.9198 H 0 0 0 0 0 0 -7.2355 9.2842 4.0660 H 0 0 0 0 0 0 -2.8960 9.7990 2.6121 H 0 0 0 0 0 0 -0.8567 10.0807 2.0459 H 0 0 0 0 0 0 -0.8259 11.6463 1.2755 H 0 0 0 0 0 0 3.1258 9.8272 0.0021 H 0 0 0 0 0 0 3.9490 5.3053 -0.0623 H 0 0 0 0 0 0 4.4750 2.6507 -0.0790 H 0 0 0 0 0 0 -0.2841 4.7100 0.2306 H 0 0 0 0 0 0 -2.2524 3.2032 0.3662 H 0 0 0 0 0 0 -1.9455 0.7345 0.3557 H 0 0 0 0 0 0 0.3467 -0.2275 0.2071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02668766 > 12_S_31_14_11_13 > -20.1502 > 8.79522e-05 > 1 > 12_S_31_14_11_13 > 12_S_31_14_11_13 > ZINC02668766-836 $$$$ ZINC02678922 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.0249 -0.4849 0.6296 C 0 0 0 0 0 0 -7.1230 0.9186 0.4415 O 0 0 0 0 0 0 -5.9595 1.6556 0.3539 C 0 0 0 0 0 0 -4.6634 1.0815 0.3197 C 0 0 0 0 0 0 -3.5125 1.8919 0.2069 C 0 0 0 0 0 0 -3.6613 3.2941 0.1202 C 0 0 0 0 0 0 -4.9421 3.8741 0.1544 C 0 0 0 0 0 0 -6.0865 3.0635 0.2882 C 0 0 0 0 0 0 -7.3244 3.6539 0.2976 O 0 0 0 0 0 0 -8.0002 3.7629 1.4633 C 0 0 0 0 0 0 -7.5720 3.4254 2.5702 O 0 0 0 0 0 0 -9.3259 4.3536 1.2863 C 0 0 0 0 0 0 -10.3028 4.6253 2.2064 C 0 0 0 0 0 0 -11.3914 5.2001 1.4923 C 0 0 0 0 0 0 -11.0021 5.2394 0.1839 C 0 0 0 0 0 0 -9.7481 4.7290 0.0410 O 0 0 0 0 0 0 -2.1857 1.2554 0.1763 C 0 0 0 0 0 0 -1.1033 1.9377 0.0554 N 0 0 0 0 0 0 0.0663 1.2542 0.0404 N 0 0 0 0 0 0 1.2729 1.8277 -0.0867 C 0 0 0 0 0 0 1.4541 3.0432 -0.1439 O 0 0 0 0 0 0 2.4386 0.8837 -0.0641 C 0 0 0 0 0 0 2.3305 -0.4230 -0.6020 C 0 0 0 0 0 0 3.4416 -1.2837 -0.5754 C 0 0 0 0 0 0 4.6586 -0.8468 -0.0340 C 0 0 0 0 0 0 4.7860 0.4515 0.4826 C 0 0 0 0 0 0 3.6767 1.3197 0.4659 C 0 0 0 0 0 0 5.9954 0.8353 0.9900 O 0 0 0 0 0 0 5.7381 -1.6737 -0.0067 O 0 0 0 0 0 0 3.3805 -2.5487 -1.0665 O 0 0 0 0 0 0 -6.5547 -0.9699 -0.2267 H 0 0 0 0 0 0 -6.4695 -0.7286 1.5363 H 0 0 0 0 0 0 -8.0260 -0.9030 0.7352 H 0 0 0 0 0 0 -4.5346 0.0118 0.3732 H 0 0 0 0 0 0 -2.7950 3.9347 0.0264 H 0 0 0 0 0 0 -5.0473 4.9468 0.0848 H 0 0 0 0 0 0 -10.2314 4.4287 3.2666 H 0 0 0 0 0 0 -12.3384 5.5410 1.8855 H 0 0 0 0 0 0 -11.4685 5.5804 -0.7296 H 0 0 0 0 0 0 -2.1420 0.1681 0.2600 H 0 0 0 0 0 0 0.0059 0.2528 0.1336 H 0 0 0 0 0 0 1.4111 -0.7745 -1.0466 H 0 0 0 0 0 0 3.7599 2.3244 0.8567 H 0 0 0 0 0 0 6.0043 1.7360 1.2798 H 0 0 0 0 0 0 6.4310 -1.1572 0.3906 H 0 0 0 0 0 0 4.2508 -2.9142 -0.9462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC02678922 > -2.86991 > 9.4715e-05 > 1 > ZINC02678922-837 $$$$ ZINC02686535 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.0243 -0.1415 -0.9231 C 0 0 0 0 0 0 -2.1732 0.9289 -1.3020 O 0 0 0 0 0 0 -2.2095 1.3702 -2.6100 C 0 0 0 0 0 0 -3.0214 0.7938 -3.6179 C 0 0 0 0 0 0 -2.9988 1.3051 -4.9296 C 0 0 0 0 0 0 -2.1650 2.3921 -5.2489 C 0 0 0 0 0 0 -1.3537 2.9722 -4.2564 C 0 0 0 0 0 0 -1.3799 2.4669 -2.9354 C 0 0 0 0 0 0 -0.5890 2.9772 -1.8760 N 0 0 0 0 0 0 0.0117 4.1709 -1.7325 C 0 0 0 0 0 0 0.0780 5.0270 -2.6121 O 0 0 0 0 0 0 0.6831 4.4420 -0.3820 C 0 0 0 0 0 0 -0.1479 4.0008 0.7271 N 0 0 0 0 0 0 -0.3245 2.7233 1.2258 C 0 0 0 0 0 0 -1.2833 2.8792 2.1972 C 0 0 0 0 0 0 -1.6164 4.2383 2.2571 N 0 0 0 0 0 0 -0.9355 4.8941 1.3708 N 0 0 0 0 0 0 -1.9166 1.8344 3.0621 C 0 0 0 0 0 0 -1.6559 0.6334 2.9876 O 0 0 0 0 0 0 -2.8040 2.3336 3.9285 N 0 0 0 0 0 0 -3.5697 1.5442 4.8820 C 0 0 0 0 0 0 -4.4906 2.4390 5.7230 C 0 0 0 0 0 0 -5.3023 1.6372 6.7216 C 0 0 0 0 0 0 -6.5738 1.1400 6.3654 C 0 0 0 0 0 0 -7.3250 0.3908 7.2918 C 0 0 0 0 0 0 -6.8079 0.1356 8.5766 C 0 0 0 0 0 0 -5.5387 0.6294 8.9348 C 0 0 0 0 0 0 -4.7866 1.3788 8.0092 C 0 0 0 0 0 0 0.3775 1.6316 0.7132 N 0 0 0 0 0 0 -2.7862 -1.0535 -1.4719 H 0 0 0 0 0 0 -2.8859 -0.3491 0.1383 H 0 0 0 0 0 0 -4.0745 0.1105 -1.0757 H 0 0 0 0 0 0 -3.6705 -0.0425 -3.4102 H 0 0 0 0 0 0 -3.6209 0.8608 -5.6931 H 0 0 0 0 0 0 -2.1441 2.7827 -6.2560 H 0 0 0 0 0 0 -0.7156 3.7988 -4.5303 H 0 0 0 0 0 0 -0.5882 2.3861 -1.0476 H 0 0 0 0 0 0 1.6413 3.9256 -0.3384 H 0 0 0 0 0 0 0.8868 5.5087 -0.2796 H 0 0 0 0 0 0 -2.9300 3.3357 3.8832 H 0 0 0 0 0 0 -4.1582 0.7997 4.3426 H 0 0 0 0 0 0 -2.8834 0.9954 5.5296 H 0 0 0 0 0 0 -3.9041 3.1843 6.2622 H 0 0 0 0 0 0 -5.1728 2.9932 5.0765 H 0 0 0 0 0 0 -6.9781 1.3290 5.3812 H 0 0 0 0 0 0 -8.2984 0.0112 7.0166 H 0 0 0 0 0 0 -7.3844 -0.4394 9.2869 H 0 0 0 0 0 0 -5.1414 0.4328 9.9201 H 0 0 0 0 0 0 -3.8128 1.7518 8.2924 H 0 0 0 0 0 0 1.1835 1.6539 0.1037 H 0 0 0 0 0 0 0.2072 0.7162 1.1199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02686535 > 16.7771 > 6.57443e-05 > 1 > ZINC02686535-838 $$$$ ZINC02691771 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.9798 1.4389 -0.0185 C 0 0 0 0 0 0 -1.2107 2.8287 -0.0086 C 0 0 0 0 0 0 -0.1241 3.7345 -0.0130 C 0 0 0 0 0 0 1.1931 3.2265 -0.0274 C 0 0 0 0 0 0 1.4240 1.8378 -0.0373 C 0 0 0 0 0 0 0.3373 0.9417 -0.0328 C 0 0 0 0 0 0 2.7051 1.3714 -0.0512 O 0 0 0 0 0 0 -0.3312 5.1907 -0.0029 C 0 0 0 0 0 0 -1.5050 5.7139 0.0104 N 0 0 0 0 0 0 -1.5854 7.0659 0.0188 N 0 0 0 0 0 0 -2.7410 7.7469 0.0329 C 0 0 0 0 0 0 -3.8463 7.2056 0.0396 O 0 0 0 0 0 0 -2.6178 9.2738 0.0404 C 0 0 0 0 0 0 -3.9751 10.0017 0.0571 C 0 0 0 0 0 0 -3.8242 11.5313 0.0645 C 0 0 0 0 0 0 -5.1815 12.2592 0.0811 C 0 0 0 0 0 0 -5.0584 13.7861 0.0887 C 0 0 0 0 0 0 -3.9531 14.3274 0.0820 O 0 0 0 0 0 0 -6.2140 14.4669 0.1027 N 0 0 0 0 0 0 -6.2947 15.8189 0.1111 N 0 0 0 0 0 0 -7.4685 16.3420 0.1244 C 0 0 0 0 0 0 -7.6759 17.7981 0.1344 C 0 0 0 0 0 0 -6.5894 18.7041 0.1300 C 0 0 0 0 0 0 -6.8206 20.0938 0.1399 C 0 0 0 0 0 0 -8.1378 20.5908 0.1542 C 0 0 0 0 0 0 -9.2243 19.6945 0.1587 C 0 0 0 0 0 0 -8.9932 18.3058 0.1488 C 0 0 0 0 0 0 -10.5055 20.1607 0.1725 O 0 0 0 0 0 0 -1.8164 0.7555 -0.0150 H 0 0 0 0 0 0 -2.2284 3.1955 0.0024 H 0 0 0 0 0 0 2.0386 3.8992 -0.0310 H 0 0 0 0 0 0 0.4994 -0.1262 -0.0403 H 0 0 0 0 0 0 2.7689 0.4287 -0.0571 H 0 0 0 0 0 0 0.5544 5.8285 -0.0071 H 0 0 0 0 0 0 -0.7095 7.5644 0.0139 H 0 0 0 0 0 0 -2.0345 9.5671 0.9137 H 0 0 0 0 0 0 -2.0506 9.5771 -0.8400 H 0 0 0 0 0 0 -4.5603 9.6965 -0.8122 H 0 0 0 0 0 0 -4.5443 9.6864 0.9333 H 0 0 0 0 0 0 -3.2390 11.8366 0.9337 H 0 0 0 0 0 0 -3.2550 11.8466 -0.8118 H 0 0 0 0 0 0 -5.7648 11.9659 -0.7922 H 0 0 0 0 0 0 -5.7487 11.9559 0.9616 H 0 0 0 0 0 0 -7.0899 13.9683 0.1076 H 0 0 0 0 0 0 -8.3540 15.7040 0.1285 H 0 0 0 0 0 0 -5.5717 18.3375 0.1190 H 0 0 0 0 0 0 -5.9841 20.7774 0.1364 H 0 0 0 0 0 0 -8.3001 21.6587 0.1617 H 0 0 0 0 0 0 -9.8386 17.6331 0.1524 H 0 0 0 0 0 0 -10.5695 21.1034 0.1784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02691771 > 8.81493 > 8.37224e-05 > 1 > ZINC02691771-839 $$$$ ZINC02694929 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0851 1.3312 -0.0848 C 0 0 0 0 0 0 0.0969 -0.0766 -0.1501 C 0 0 0 0 0 0 1.3243 -0.7653 -0.1272 C 0 0 0 0 0 0 2.5409 -0.0608 -0.0472 C 0 0 0 0 0 0 2.5276 1.3471 0.0179 C 0 0 0 0 0 0 1.3004 2.0458 -0.0017 C 0 0 0 0 0 0 1.2873 3.5603 0.0751 C 0 0 0 0 0 0 1.2267 4.0588 1.5250 C 0 0 0 0 0 0 1.2138 5.5128 1.6056 N 0 0 0 0 0 0 1.1653 6.2350 2.7383 C 0 0 0 0 0 0 1.1565 7.6375 2.7441 C 0 0 0 0 0 0 1.1904 8.7232 1.8150 C 0 0 0 0 0 0 1.1641 9.8822 2.4267 N 0 0 0 0 0 0 1.1012 9.6110 3.7648 N 0 0 0 0 0 0 1.1003 8.2376 4.0220 C 0 0 0 0 0 0 1.0615 7.5848 5.2124 N 0 0 0 0 0 0 1.0807 6.2685 5.0419 C 0 0 0 0 0 0 1.1259 5.5786 3.9070 N 0 0 0 0 0 0 1.0621 10.6918 4.6893 C 0 0 0 0 0 0 0.3771 10.5745 5.9214 C 0 0 0 0 0 0 0.3404 11.6541 6.8260 C 0 0 0 0 0 0 0.9841 12.8641 6.5077 C 0 0 0 0 0 0 1.6638 12.9951 5.2829 C 0 0 0 0 0 0 1.7013 11.9161 4.3779 C 0 0 0 0 0 0 0.9378 14.1846 7.6154 Cl 0 0 0 0 0 0 1.3263 -2.5527 -0.2332 S 0 0 0 0 0 0 2.6913 -3.0071 -0.5288 O 0 0 0 0 0 0 0.5588 -3.1125 0.8860 O 0 0 0 0 0 0 0.4205 -2.8486 -1.6403 N 0 0 0 0 0 0 -0.8589 1.8574 -0.0944 H 0 0 0 0 0 0 -0.8244 -0.6377 -0.2127 H 0 0 0 0 0 0 3.4751 -0.6036 -0.0323 H 0 0 0 0 0 0 3.4619 1.8862 0.0870 H 0 0 0 0 0 0 2.1793 3.9464 -0.4204 H 0 0 0 0 0 0 0.4322 3.9349 -0.4894 H 0 0 0 0 0 0 0.3343 3.6702 2.0186 H 0 0 0 0 0 0 2.0826 3.6819 2.0876 H 0 0 0 0 0 0 1.2429 6.0214 0.7375 H 0 0 0 0 0 0 1.2372 8.6905 0.7363 H 0 0 0 0 0 0 1.0520 5.6788 5.9463 H 0 0 0 0 0 0 -0.1304 9.6583 6.1850 H 0 0 0 0 0 0 -0.1833 11.5545 7.7653 H 0 0 0 0 0 0 2.1560 13.9246 5.0376 H 0 0 0 0 0 0 2.2277 12.0324 3.4416 H 0 0 0 0 0 0 0.9988 -2.6287 -2.4477 H 0 0 0 0 0 0 0.1600 -3.8322 -1.6436 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02694929 > -104.835 > 9.82249e-05 > 1 > ZINC02694929-840 $$$$ ZINC02704934 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.2581 -7.0800 0.3883 C 0 0 0 0 0 0 -4.0033 -6.8776 1.8906 C 0 0 0 0 0 0 -2.7167 -7.4130 2.3216 N 0 0 0 0 0 0 -2.4466 -8.5375 3.0251 C 0 0 0 0 0 0 -1.1436 -8.6852 3.2853 N 0 0 0 0 0 0 -0.5167 -7.6010 2.7206 N 0 0 0 0 0 0 -1.4891 -6.8748 2.1705 C 0 0 0 0 0 0 -1.2334 -5.3418 1.3332 S 0 0 0 0 0 0 0.5905 -5.2590 1.4220 C 0 0 0 0 0 0 1.2097 -4.0322 0.7521 C 0 0 0 0 0 0 2.4321 -3.9061 0.6982 O 0 0 0 0 0 0 0.3836 -3.1139 0.2379 N 0 0 0 0 0 0 0.8794 -1.9723 -0.3847 N 0 0 0 0 0 0 0.0971 -1.1007 -1.1256 C 0 0 0 0 0 0 -1.2322 -1.2554 -1.3120 C 0 0 0 0 0 0 -2.1477 -0.3415 -2.1049 C 0 0 0 0 0 0 0.8806 -0.0135 -1.7321 C 0 0 0 0 0 0 0.9509 0.1280 -3.1348 C 0 0 0 0 0 0 1.7174 1.1589 -3.7127 C 0 0 0 0 0 0 2.4254 2.0544 -2.8874 C 0 0 0 0 0 0 2.3668 1.9155 -1.4886 C 0 0 0 0 0 0 1.5999 0.8836 -0.9136 C 0 0 0 0 0 0 3.1711 3.0564 -3.4327 O 0 0 0 0 0 0 -3.4372 -9.5004 3.4977 C 0 0 0 0 0 0 -4.3281 -10.1255 2.5984 C 0 0 0 0 0 0 -5.2839 -11.0467 3.0707 C 0 0 0 0 0 0 -5.3501 -11.3508 4.4443 C 0 0 0 0 0 0 -4.4573 -10.7379 5.3446 C 0 0 0 0 0 0 -3.5020 -9.8168 4.8714 C 0 0 0 0 0 0 -3.5143 -6.5616 -0.2173 H 0 0 0 0 0 0 -4.2332 -8.1331 0.1105 H 0 0 0 0 0 0 -5.2365 -6.6889 0.1076 H 0 0 0 0 0 0 -4.7988 -7.3413 2.4742 H 0 0 0 0 0 0 -4.0331 -5.8151 2.1351 H 0 0 0 0 0 0 1.0136 -6.1491 0.9551 H 0 0 0 0 0 0 0.9016 -5.2676 2.4671 H 0 0 0 0 0 0 -0.6202 -3.2102 0.2897 H 0 0 0 0 0 0 1.8914 -1.8815 -0.3804 H 0 0 0 0 0 0 -1.7394 -2.0997 -0.8713 H 0 0 0 0 0 0 -1.6558 0.5796 -2.4157 H 0 0 0 0 0 0 -2.5117 -0.8551 -2.9946 H 0 0 0 0 0 0 -3.0078 -0.0639 -1.4956 H 0 0 0 0 0 0 0.4134 -0.5609 -3.7698 H 0 0 0 0 0 0 1.7550 1.2497 -4.7879 H 0 0 0 0 0 0 2.9108 2.6011 -0.8553 H 0 0 0 0 0 0 1.5583 0.7851 0.1614 H 0 0 0 0 0 0 3.1597 3.0683 -4.3768 H 0 0 0 0 0 0 -4.2727 -9.9087 1.5427 H 0 0 0 0 0 0 -5.9624 -11.5251 2.3790 H 0 0 0 0 0 0 -6.0806 -12.0601 4.8068 H 0 0 0 0 0 0 -4.5014 -10.9768 6.3976 H 0 0 0 0 0 0 -2.8122 -9.3516 5.5618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02704934 > 1.6519 > 0.000104581 > 1 > ZINC02704934-841 $$$$ ZINC02712421 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.1911 10.0695 -0.8620 C 0 0 0 0 0 0 3.8627 9.6455 -0.6977 C 0 0 0 0 0 0 3.5878 8.3196 -0.3159 C 0 0 0 0 0 0 4.6337 7.3885 -0.0732 C 0 0 0 0 0 0 5.9738 7.8287 -0.2705 C 0 0 0 0 0 0 6.2412 9.1597 -0.6543 C 0 0 0 0 0 0 7.1561 6.8917 -0.1033 C 0 0 0 0 0 0 6.7859 5.5875 0.5994 C 0 0 0 0 0 0 5.4490 5.0417 0.0876 C 0 0 0 0 0 0 4.3641 6.0185 0.3044 N 0 0 0 0 0 0 3.2148 5.6277 0.9291 C 0 0 0 0 0 0 2.5023 6.4011 1.5710 O 0 0 0 0 0 0 2.8006 4.1520 0.8796 C 0 0 0 0 0 0 1.0050 3.8754 0.9809 S 0 0 0 0 0 0 0.9143 2.1151 0.7714 C 0 0 0 0 0 0 -0.2838 1.6426 0.4711 N 0 0 0 0 0 0 -1.6833 -1.0603 0.2780 H 0 0 0 0 0 0 -0.3966 0.3194 0.3070 C 0 0 0 0 0 0 -1.6174 -0.1612 -0.0458 O 0 0 0 0 0 0 0.7243 -0.5317 0.4563 C 0 0 0 0 0 0 1.9301 0.1052 0.7784 C 0 0 0 0 0 0 2.0397 1.4218 0.9321 N 0 0 0 0 0 0 3.0573 -0.5937 0.9490 N 0 0 0 0 0 0 0.7411 -1.9341 0.2150 N 0 0 0 0 0 0 -0.1931 -2.8376 0.5360 C 0 0 0 0 0 0 -1.2877 -2.5198 0.9954 O 0 0 0 0 0 0 0.1145 -4.2568 0.2571 C 0 0 0 0 0 0 -0.7183 -5.3459 0.2224 C 0 0 0 0 0 0 -0.0385 -6.5663 -0.0689 C 0 0 0 0 0 0 1.3102 -6.3954 -0.2455 C 0 0 0 0 0 0 1.7746 -4.7260 -0.0522 S 0 0 0 0 0 0 5.4031 11.0873 -1.1555 H 0 0 0 0 0 0 3.0490 10.3359 -0.8660 H 0 0 0 0 0 0 2.5497 8.0376 -0.2186 H 0 0 0 0 0 0 7.2603 9.4883 -0.7979 H 0 0 0 0 0 0 7.9548 7.3963 0.4421 H 0 0 0 0 0 0 7.5449 6.6726 -1.0985 H 0 0 0 0 0 0 6.6990 5.7730 1.6713 H 0 0 0 0 0 0 7.5831 4.8538 0.4762 H 0 0 0 0 0 0 5.2910 4.0865 0.5866 H 0 0 0 0 0 0 5.5131 4.8275 -0.9801 H 0 0 0 0 0 0 3.2834 3.6285 1.7045 H 0 0 0 0 0 0 3.1373 3.7028 -0.0547 H 0 0 0 0 0 0 2.9416 -1.5083 1.3544 H 0 0 0 0 0 0 3.8062 -0.0587 1.3601 H 0 0 0 0 0 0 1.6174 -2.2978 -0.1299 H 0 0 0 0 0 0 -1.7842 -5.2990 0.3963 H 0 0 0 0 0 0 -0.5579 -7.5122 -0.1346 H 0 0 0 0 0 0 2.0565 -7.1445 -0.4724 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02712421 > -132.475 > 0.000114996 > 1 > ZINC02712421-842 $$$$ ZINC02712422 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0214 -2.1941 0.1881 C 0 0 0 0 0 0 0.2752 -2.7540 0.1947 C 0 0 0 0 0 0 1.4191 -1.9267 0.2306 C 0 0 0 0 0 0 1.2466 -0.5211 0.2507 C 0 0 0 0 0 0 -0.0413 0.0137 0.2600 C 0 0 0 0 0 0 -1.1898 -0.7954 0.2250 C 0 0 0 0 0 0 -0.0182 1.5121 0.3235 C 0 0 0 0 0 0 1.4864 1.8306 0.4229 C 0 0 0 0 0 0 2.1933 0.5448 0.3003 N 0 0 0 0 0 0 3.5484 0.5288 0.2149 C 0 0 0 0 0 0 4.1999 1.5664 0.3510 O 0 0 0 0 0 0 4.2969 -0.7741 -0.0620 C 0 0 0 0 0 0 6.0713 -0.5896 -0.4237 S 0 0 0 0 0 0 6.5759 -2.2900 -0.4978 C 0 0 0 0 0 0 7.8783 -2.5002 -0.4032 N 0 0 0 0 0 0 9.8474 -4.7984 -0.7812 H 0 0 0 0 0 0 8.2990 -3.7692 -0.4603 C 0 0 0 0 0 0 9.6321 -3.9889 -0.3167 O 0 0 0 0 0 0 7.3820 -4.8347 -0.6243 C 0 0 0 0 0 0 6.0337 -4.4650 -0.7179 C 0 0 0 0 0 0 5.6190 -3.2032 -0.6523 N 0 0 0 0 0 0 5.0744 -5.3821 -0.8814 N 0 0 0 0 0 0 7.7058 -6.2204 -0.6042 N 0 0 0 0 0 0 8.7617 -6.8288 -1.1581 C 0 0 0 0 0 0 9.6862 -6.2052 -1.6745 O 0 0 0 0 0 0 8.8137 -8.3040 -1.0728 C 0 0 0 0 0 0 9.8617 -9.1605 -1.2937 C 0 0 0 0 0 0 9.5121 -10.5340 -1.1270 C 0 0 0 0 0 0 8.1956 -10.7108 -0.7880 C 0 0 0 0 0 0 7.3547 -9.1880 -0.6708 S 0 0 0 0 0 0 -1.8877 -2.8395 0.1630 H 0 0 0 0 0 0 0.3919 -3.8279 0.1785 H 0 0 0 0 0 0 2.3791 -2.4125 0.2527 H 0 0 0 0 0 0 -2.1777 -0.3579 0.2310 H 0 0 0 0 0 0 -0.4612 1.9331 -0.5797 H 0 0 0 0 0 0 -0.5709 1.8746 1.1909 H 0 0 0 0 0 0 1.7927 2.5261 -0.3605 H 0 0 0 0 0 0 1.7240 2.2860 1.3857 H 0 0 0 0 0 0 4.2066 -1.4138 0.8150 H 0 0 0 0 0 0 3.8403 -1.2663 -0.9198 H 0 0 0 0 0 0 5.3326 -6.1856 -1.4308 H 0 0 0 0 0 0 4.1785 -4.9913 -1.1283 H 0 0 0 0 0 0 6.9865 -6.8217 -0.2299 H 0 0 0 0 0 0 10.8576 -8.8411 -1.5670 H 0 0 0 0 0 0 10.2302 -11.3307 -1.2626 H 0 0 0 0 0 0 7.6696 -11.6377 -0.6043 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712422 > -134.273 > 8.92453e-05 > 1 > ZINC02712422-843 $$$$ ZINC02712427 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3562 1.7015 -0.6902 C 0 0 0 0 0 0 -0.9936 2.0449 -0.1241 C 0 0 0 0 0 0 -0.0917 1.0187 0.2198 C 0 0 0 0 0 0 1.1707 1.3421 0.7506 C 0 0 0 0 0 0 1.5382 2.6883 0.9381 C 0 0 0 0 0 0 0.6422 3.7277 0.5896 C 0 0 0 0 0 0 -0.6256 3.3928 0.0663 C 0 0 0 0 0 0 0.9255 5.1100 0.7608 N 0 0 0 0 0 0 2.0922 5.7369 0.9946 C 0 0 0 0 0 0 3.1786 5.1735 1.1000 O 0 0 0 0 0 0 2.0347 7.2568 1.1264 C 0 0 0 0 0 0 0.4271 7.9999 0.6820 S 0 0 0 0 0 0 0.7932 9.7330 0.8256 C 0 0 0 0 0 0 1.9270 10.0716 1.4198 N 0 0 0 0 0 0 3.2707 12.6002 2.4785 H 0 0 0 0 0 0 2.1879 11.3807 1.5288 C 0 0 0 0 0 0 3.3720 11.7269 2.0967 O 0 0 0 0 0 0 1.2817 12.3496 1.0360 C 0 0 0 0 0 0 0.1197 11.8437 0.4368 C 0 0 0 0 0 0 -0.1320 10.5430 0.3279 N 0 0 0 0 0 0 -0.8117 12.6597 -0.0669 N 0 0 0 0 0 0 1.4968 13.7560 1.0115 N 0 0 0 0 0 0 2.0635 14.5233 1.9506 C 0 0 0 0 0 0 2.6038 14.0531 2.9491 O 0 0 0 0 0 0 2.0754 15.9830 1.7145 C 0 0 0 0 0 0 2.7990 16.9680 2.3366 C 0 0 0 0 0 0 2.5199 18.2746 1.8352 C 0 0 0 0 0 0 1.5780 18.2726 0.8391 C 0 0 0 0 0 0 1.0094 16.6599 0.4990 S 0 0 0 0 0 0 -3.0919 1.6396 0.1120 H 0 0 0 0 0 0 -2.6844 2.4602 -1.4012 H 0 0 0 0 0 0 -2.3331 0.7431 -1.2098 H 0 0 0 0 0 0 -0.3629 -0.0182 0.0817 H 0 0 0 0 0 0 1.8619 0.5563 1.0183 H 0 0 0 0 0 0 2.5107 2.8958 1.3578 H 0 0 0 0 0 0 -1.3246 4.1732 -0.1975 H 0 0 0 0 0 0 0.1466 5.7426 0.6477 H 0 0 0 0 0 0 2.2828 7.5221 2.1545 H 0 0 0 0 0 0 2.8110 7.6845 0.4911 H 0 0 0 0 0 0 -0.9665 13.5147 0.4415 H 0 0 0 0 0 0 -1.6600 12.1804 -0.3291 H 0 0 0 0 0 0 1.0536 14.2396 0.2437 H 0 0 0 0 0 0 3.5122 16.7873 3.1284 H 0 0 0 0 0 0 3.0130 19.1560 2.2210 H 0 0 0 0 0 0 1.1822 19.1154 0.2891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC02712427 > -170.825 > 6.51685e-05 > 1 > ZINC02712427-844 $$$$ ZINC02712428 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7252 3.5320 -0.0660 C 0 0 0 0 0 0 1.1469 2.0920 -0.2717 C 0 0 0 0 0 0 2.3932 1.7963 -0.8585 C 0 0 0 0 0 0 2.7878 0.4586 -1.0530 C 0 0 0 0 0 0 1.9384 -0.6026 -0.6569 C 0 0 0 0 0 0 0.6869 -0.2978 -0.0801 C 0 0 0 0 0 0 0.2931 1.0401 0.1142 C 0 0 0 0 0 0 2.2526 -1.9780 -0.8301 N 0 0 0 0 0 0 3.4249 -2.5739 -1.1121 C 0 0 0 0 0 0 4.4890 -1.9812 -1.2708 O 0 0 0 0 0 0 3.4049 -4.0959 -1.2302 C 0 0 0 0 0 0 1.8398 -4.8800 -0.7107 S 0 0 0 0 0 0 2.2482 -6.6033 -0.8576 C 0 0 0 0 0 0 3.3646 -6.9150 -1.4977 N 0 0 0 0 0 0 4.7325 -9.4141 -2.5951 H 0 0 0 0 0 0 3.6574 -8.2173 -1.6084 C 0 0 0 0 0 0 4.8254 -8.5351 -2.2244 O 0 0 0 0 0 0 2.8009 -9.2070 -1.0702 C 0 0 0 0 0 0 1.6519 -8.7286 -0.4250 C 0 0 0 0 0 0 1.3685 -7.4347 -0.3146 N 0 0 0 0 0 0 0.7664 -9.5661 0.1243 N 0 0 0 0 0 0 3.0564 -10.6065 -1.0448 N 0 0 0 0 0 0 3.6040 -11.3657 -2.0018 C 0 0 0 0 0 0 4.0878 -10.8890 -3.0259 O 0 0 0 0 0 0 3.6670 -12.8224 -1.7558 C 0 0 0 0 0 0 4.3908 -13.7921 -2.4014 C 0 0 0 0 0 0 4.1703 -15.1017 -1.8790 C 0 0 0 0 0 0 3.2721 -15.1175 -0.8435 C 0 0 0 0 0 0 2.6734 -13.5184 -0.4910 S 0 0 0 0 0 0 0.2046 3.9012 -0.9499 H 0 0 0 0 0 0 0.0574 3.6247 0.7909 H 0 0 0 0 0 0 1.5920 4.1688 0.1137 H 0 0 0 0 0 0 3.0550 2.5930 -1.1660 H 0 0 0 0 0 0 3.7457 0.2744 -1.5151 H 0 0 0 0 0 0 0.0172 -1.0889 0.2239 H 0 0 0 0 0 0 -0.6674 1.2538 0.5602 H 0 0 0 0 0 0 1.4980 -2.6314 -0.6773 H 0 0 0 0 0 0 3.6156 -4.3630 -2.2661 H 0 0 0 0 0 0 4.2199 -4.4963 -0.6261 H 0 0 0 0 0 0 0.6138 -10.4291 -0.3711 H 0 0 0 0 0 0 -0.0829 -9.1083 0.4196 H 0 0 0 0 0 0 2.6602 -11.0958 -0.2552 H 0 0 0 0 0 0 5.0643 -13.5983 -3.2243 H 0 0 0 0 0 0 4.6710 -15.9723 -2.2792 H 0 0 0 0 0 0 2.9240 -15.9664 -0.2710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC02712428 > -172.416 > 0.000149859 > 1 > ZINC02712428-845 $$$$ ZINC02712430 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.6621 9.0778 0.2555 C 0 0 0 0 0 0 6.1628 8.9289 0.4507 C 0 0 0 0 0 0 5.3927 10.0957 0.6330 C 0 0 0 0 0 0 4.0014 10.0106 0.8040 C 0 0 0 0 0 0 3.3672 8.7572 0.7942 C 0 0 0 0 0 0 4.1225 7.5730 0.6255 C 0 0 0 0 0 0 5.5296 7.6574 0.4501 C 0 0 0 0 0 0 6.3399 6.3770 0.2624 C 0 0 0 0 0 0 3.5180 6.2863 0.5761 N 0 0 0 0 0 0 2.3348 5.8610 1.0516 C 0 0 0 0 0 0 1.5194 6.5712 1.6348 O 0 0 0 0 0 0 2.0133 4.3843 0.8397 C 0 0 0 0 0 0 3.4552 3.3546 0.3980 S 0 0 0 0 0 0 2.7275 1.7339 0.3600 C 0 0 0 0 0 0 1.4062 1.6554 0.3899 N 0 0 0 0 0 0 -0.7347 -0.4972 0.7094 H 0 0 0 0 0 0 0.8698 0.4289 0.3490 C 0 0 0 0 0 0 -0.4861 0.3504 0.3371 O 0 0 0 0 0 0 1.6876 -0.7242 0.2820 C 0 0 0 0 0 0 3.0691 -0.4870 0.2571 C 0 0 0 0 0 0 3.5957 0.7330 0.2931 N 0 0 0 0 0 0 3.9441 -1.4956 0.1925 N 0 0 0 0 0 0 1.2298 -2.0639 0.1401 N 0 0 0 0 0 0 0.1742 -2.6443 0.7239 C 0 0 0 0 0 0 -0.6383 -2.0125 1.3953 O 0 0 0 0 0 0 -0.0238 -4.0892 0.4800 C 0 0 0 0 0 0 -1.1231 -4.8765 0.7094 C 0 0 0 0 0 0 -0.9209 -6.2441 0.3553 C 0 0 0 0 0 0 0.3365 -6.4870 -0.1339 C 0 0 0 0 0 0 1.3025 -5.0359 -0.1653 S 0 0 0 0 0 0 8.2017 8.6286 1.0895 H 0 0 0 0 0 0 7.9788 8.5969 -0.6703 H 0 0 0 0 0 0 7.9548 10.1265 0.1978 H 0 0 0 0 0 0 5.8641 11.0680 0.6387 H 0 0 0 0 0 0 3.4153 10.9080 0.9370 H 0 0 0 0 0 0 2.2942 8.7296 0.9090 H 0 0 0 0 0 0 6.1471 5.9542 -0.7238 H 0 0 0 0 0 0 7.4135 6.5253 0.3563 H 0 0 0 0 0 0 6.0658 5.6364 1.0143 H 0 0 0 0 0 0 4.0889 5.5468 0.1953 H 0 0 0 0 0 0 1.2584 4.3056 0.0569 H 0 0 0 0 0 0 1.5659 3.9945 1.7548 H 0 0 0 0 0 0 3.6923 -2.3269 0.7017 H 0 0 0 0 0 0 4.8990 -1.2026 0.3351 H 0 0 0 0 0 0 1.8547 -2.6744 -0.3665 H 0 0 0 0 0 0 -2.0553 -4.5114 1.1169 H 0 0 0 0 0 0 -1.6951 -6.9893 0.4736 H 0 0 0 0 0 0 0.7543 -7.4252 -0.4727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02712430 > -174.903 > 0.000112177 > 1 > ZINC02712430-846 $$$$ ZINC02712431 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.2701 11.2221 0.4181 C 0 0 0 0 0 0 4.0709 9.9397 0.3238 C 0 0 0 0 0 0 5.4709 9.9857 0.1837 C 0 0 0 0 0 0 6.2083 8.7910 0.0996 C 0 0 0 0 0 0 5.5549 7.5418 0.1487 C 0 0 0 0 0 0 4.1446 7.4864 0.2771 C 0 0 0 0 0 0 3.4123 8.6948 0.3720 C 0 0 0 0 0 0 3.5345 6.2033 0.3403 N 0 0 0 0 0 0 2.2553 5.8330 0.1569 C 0 0 0 0 0 0 1.3342 6.6024 -0.1052 O 0 0 0 0 0 0 1.9585 4.3411 0.2841 C 0 0 0 0 0 0 3.4400 3.2740 0.3281 S 0 0 0 0 0 0 2.7025 1.6575 0.3189 C 0 0 0 0 0 0 1.4051 1.5762 0.5699 N 0 0 0 0 0 0 -0.6649 -0.5908 1.1526 H 0 0 0 0 0 0 0.8623 0.3518 0.5689 C 0 0 0 0 0 0 -0.4769 0.2723 0.7804 O 0 0 0 0 0 0 1.6508 -0.7965 0.3192 C 0 0 0 0 0 0 3.0106 -0.5572 0.0760 C 0 0 0 0 0 0 3.5430 0.6608 0.0744 N 0 0 0 0 0 0 3.8570 -1.5615 -0.1731 N 0 0 0 0 0 0 1.1677 -2.1296 0.1999 N 0 0 0 0 0 0 0.2210 -2.7352 0.9271 C 0 0 0 0 0 0 -0.4639 -2.1332 1.7510 O 0 0 0 0 0 0 -0.0244 -4.1684 0.6588 C 0 0 0 0 0 0 -1.0763 -4.9650 1.0326 C 0 0 0 0 0 0 -0.9443 -6.3162 0.5931 C 0 0 0 0 0 0 0.2141 -6.5379 -0.1058 C 0 0 0 0 0 0 1.1717 -5.0866 -0.2346 S 0 0 0 0 0 0 6.3828 6.2706 0.0544 C 0 0 0 0 0 0 2.8647 11.4835 -0.5596 H 0 0 0 0 0 0 2.4387 11.1070 1.1143 H 0 0 0 0 0 0 3.8891 12.0490 0.7669 H 0 0 0 0 0 0 5.9849 10.9352 0.1422 H 0 0 0 0 0 0 7.2823 8.8418 -0.0041 H 0 0 0 0 0 0 2.3393 8.6882 0.4898 H 0 0 0 0 0 0 4.1614 5.4254 0.4811 H 0 0 0 0 0 0 1.3322 4.0438 -0.5577 H 0 0 0 0 0 0 1.3717 4.1825 1.1893 H 0 0 0 0 0 0 3.6873 -2.4142 0.3344 H 0 0 0 0 0 0 4.8243 -1.2744 -0.1791 H 0 0 0 0 0 0 1.6953 -2.7174 -0.4293 H 0 0 0 0 0 0 -1.9265 -4.6176 1.6026 H 0 0 0 0 0 0 -1.6937 -7.0659 0.8056 H 0 0 0 0 0 0 0.5641 -7.4608 -0.5478 H 0 0 0 0 0 0 6.0563 5.6640 -0.7910 H 0 0 0 0 0 0 7.4407 6.4938 -0.0858 H 0 0 0 0 0 0 6.2834 5.6816 0.9665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02712431 > -174.902 > 0.000108364 > 1 > ZINC02712431-847 $$$$ ZINC02712432 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.0731 11.4111 0.4315 C 0 0 0 0 0 0 5.3778 10.0658 0.4538 C 0 0 0 0 0 0 3.9985 9.9864 0.7233 C 0 0 0 0 0 0 3.3515 8.7371 0.7420 C 0 0 0 0 0 0 4.0781 7.5471 0.4966 C 0 0 0 0 0 0 5.4643 7.6312 0.2139 C 0 0 0 0 0 0 6.1054 8.8879 0.1964 C 0 0 0 0 0 0 6.2821 6.3812 -0.0674 C 0 0 0 0 0 0 3.4752 6.2591 0.4835 N 0 0 0 0 0 0 2.3019 5.8376 0.9861 C 0 0 0 0 0 0 1.4946 6.5530 1.5740 O 0 0 0 0 0 0 1.9804 4.3570 0.8008 C 0 0 0 0 0 0 3.4011 3.3337 0.2809 S 0 0 0 0 0 0 2.6801 1.7094 0.2763 C 0 0 0 0 0 0 1.3658 1.6222 0.4107 N 0 0 0 0 0 0 -0.7317 -0.5480 0.8692 H 0 0 0 0 0 0 0.8341 0.3930 0.3953 C 0 0 0 0 0 0 -0.5179 0.3062 0.4905 O 0 0 0 0 0 0 1.6499 -0.7539 0.2468 C 0 0 0 0 0 0 3.0237 -0.5077 0.1153 C 0 0 0 0 0 0 3.5452 0.7149 0.1266 N 0 0 0 0 0 0 3.8959 -1.5099 -0.0332 N 0 0 0 0 0 0 1.1890 -2.0944 0.1228 N 0 0 0 0 0 0 0.1865 -2.6894 0.7806 C 0 0 0 0 0 0 -0.5730 -2.0721 1.5237 O 0 0 0 0 0 0 -0.0230 -4.1320 0.5325 C 0 0 0 0 0 0 -1.0965 -4.9292 0.8373 C 0 0 0 0 0 0 -0.9162 -6.2904 0.4487 C 0 0 0 0 0 0 0.2995 -6.5187 -0.1423 C 0 0 0 0 0 0 1.2526 -5.0614 -0.2296 S 0 0 0 0 0 0 5.5714 12.1201 1.0907 H 0 0 0 0 0 0 7.1079 11.3196 0.7627 H 0 0 0 0 0 0 6.0693 11.8193 -0.5793 H 0 0 0 0 0 0 3.4257 10.8822 0.9147 H 0 0 0 0 0 0 2.2907 8.7194 0.9403 H 0 0 0 0 0 0 7.1627 8.9515 -0.0162 H 0 0 0 0 0 0 5.9195 5.8820 -0.9663 H 0 0 0 0 0 0 7.3350 6.6198 -0.2194 H 0 0 0 0 0 0 6.2166 5.6855 0.7698 H 0 0 0 0 0 0 4.0359 5.5159 0.0946 H 0 0 0 0 0 0 1.1821 4.2688 0.0635 H 0 0 0 0 0 0 1.5894 3.9697 1.7423 H 0 0 0 0 0 0 3.6899 -2.3496 0.4825 H 0 0 0 0 0 0 4.8577 -1.2128 0.0369 H 0 0 0 0 0 0 1.7746 -2.6938 -0.4408 H 0 0 0 0 0 0 -1.9952 -4.5755 1.3228 H 0 0 0 0 0 0 -1.6748 -7.0420 0.6175 H 0 0 0 0 0 0 0.6937 -7.4495 -0.5267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02712432 > -176.487 > 0.000108058 > 1 > ZINC02712432-848 $$$$ ZINC02712433 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.3096 0.5410 0.5847 C 0 0 0 0 0 0 3.2552 1.6162 0.4199 C 0 0 0 0 0 0 3.6390 2.9517 0.1887 C 0 0 0 0 0 0 2.6586 3.9528 0.0422 C 0 0 0 0 0 0 1.2917 3.6163 0.1212 C 0 0 0 0 0 0 0.8952 2.2760 0.3463 C 0 0 0 0 0 0 1.8875 1.2848 0.5031 C 0 0 0 0 0 0 -0.4586 1.8569 0.4566 N 0 0 0 0 0 0 -1.5964 2.4896 0.1192 C 0 0 0 0 0 0 -1.6514 3.6107 -0.3798 O 0 0 0 0 0 0 -2.8979 1.7348 0.3784 C 0 0 0 0 0 0 -2.6826 -0.0139 0.8579 S 0 0 0 0 0 0 -4.3704 -0.5652 0.9304 C 0 0 0 0 0 0 -5.3179 0.3594 0.9017 N 0 0 0 0 0 0 -8.3347 0.5355 1.3353 H 0 0 0 0 0 0 -6.5855 -0.0683 0.9649 C 0 0 0 0 0 0 -7.5582 0.8766 0.8889 O 0 0 0 0 0 0 -6.8870 -1.4472 1.0670 C 0 0 0 0 0 0 -5.7818 -2.3092 1.0928 C 0 0 0 0 0 0 -4.5258 -1.8792 1.0256 N 0 0 0 0 0 0 -5.9381 -3.6335 1.1865 N 0 0 0 0 0 0 -8.1895 -2.0197 1.0454 N 0 0 0 0 0 0 -9.3041 -1.5639 1.6301 C 0 0 0 0 0 0 -9.3575 -0.4687 2.1850 O 0 0 0 0 0 0 -10.5134 -2.4091 1.5316 C 0 0 0 0 0 0 -11.8256 -2.0982 1.7811 C 0 0 0 0 0 0 -12.7125 -3.1993 1.5879 C 0 0 0 0 0 0 -12.0642 -4.3433 1.2001 C 0 0 0 0 0 0 -10.3441 -4.0910 1.0685 S 0 0 0 0 0 0 3.0691 5.3898 -0.2053 C 0 0 0 0 0 0 4.5765 0.4345 1.6363 H 0 0 0 0 0 0 3.9456 -0.4207 0.2222 H 0 0 0 0 0 0 5.2113 0.7907 0.0247 H 0 0 0 0 0 0 4.6866 3.2096 0.1258 H 0 0 0 0 0 0 0.5623 4.4046 0.0127 H 0 0 0 0 0 0 1.6026 0.2585 0.6836 H 0 0 0 0 0 0 -0.6081 0.9188 0.7987 H 0 0 0 0 0 0 -3.4485 2.2580 1.1606 H 0 0 0 0 0 0 -3.5064 1.7824 -0.5254 H 0 0 0 0 0 0 -6.6984 -3.9448 1.7683 H 0 0 0 0 0 0 -5.0718 -4.1251 1.3478 H 0 0 0 0 0 0 -8.2399 -2.9440 0.6418 H 0 0 0 0 0 0 -12.1679 -1.1215 2.0932 H 0 0 0 0 0 0 -13.7792 -3.1124 1.7409 H 0 0 0 0 0 0 -12.4884 -5.3152 0.9881 H 0 0 0 0 0 0 2.3737 6.0788 0.2751 H 0 0 0 0 0 0 4.0656 5.5877 0.1901 H 0 0 0 0 0 0 3.0747 5.5990 -1.2752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02712433 > -171.154 > 0.000115955 > 1 > ZINC02712433-849 $$$$ ZINC02712434 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.1500 4.5061 0.9506 C 0 0 0 0 0 0 0.9204 3.6615 0.6892 C 0 0 0 0 0 0 -0.3502 4.1215 1.0828 C 0 0 0 0 0 0 -1.4985 3.3412 0.8387 C 0 0 0 0 0 0 -1.3768 2.0910 0.1839 C 0 0 0 0 0 0 -0.0920 1.6106 -0.1842 C 0 0 0 0 0 0 1.0451 2.4073 0.0621 C 0 0 0 0 0 0 0.1066 0.2468 -0.8245 C 0 0 0 0 0 0 -2.5516 1.3233 -0.0130 N 0 0 0 0 0 0 -3.1004 0.9791 -1.1886 C 0 0 0 0 0 0 -2.5564 1.1489 -2.2773 O 0 0 0 0 0 0 -4.4704 0.3117 -1.1374 C 0 0 0 0 0 0 -5.3560 0.5345 0.4407 S 0 0 0 0 0 0 -6.9489 -0.1382 0.0350 C 0 0 0 0 0 0 -7.9300 0.2160 0.8470 N 0 0 0 0 0 0 -10.8323 -0.5637 1.3793 H 0 0 0 0 0 0 -9.1467 -0.2761 0.5819 C 0 0 0 0 0 0 -10.1650 0.1238 1.3874 O 0 0 0 0 0 0 -9.3598 -1.1436 -0.5160 C 0 0 0 0 0 0 -8.2258 -1.4383 -1.2854 C 0 0 0 0 0 0 -7.0202 -0.9434 -1.0200 N 0 0 0 0 0 0 -8.3004 -2.2457 -2.3484 N 0 0 0 0 0 0 -10.6192 -1.6468 -0.9467 N 0 0 0 0 0 0 -11.6353 -2.0852 -0.1936 C 0 0 0 0 0 0 -11.6408 -1.9825 1.0310 O 0 0 0 0 0 0 -12.8045 -2.6522 -0.8993 C 0 0 0 0 0 0 -14.0664 -2.9207 -0.4343 C 0 0 0 0 0 0 -14.9232 -3.4880 -1.4245 C 0 0 0 0 0 0 -14.3012 -3.6540 -2.6348 C 0 0 0 0 0 0 -12.6427 -3.1190 -2.5809 S 0 0 0 0 0 0 -2.8571 3.8677 1.2711 C 0 0 0 0 0 0 2.5753 4.2597 1.9235 H 0 0 0 0 0 0 2.9100 4.3325 0.1882 H 0 0 0 0 0 0 1.9024 5.5680 0.9413 H 0 0 0 0 0 0 -0.4429 5.0799 1.5726 H 0 0 0 0 0 0 2.0228 2.0500 -0.2268 H 0 0 0 0 0 0 -0.5658 -0.4940 -0.3928 H 0 0 0 0 0 0 -0.0813 0.3044 -1.8967 H 0 0 0 0 0 0 1.1258 -0.1108 -0.6798 H 0 0 0 0 0 0 -3.1640 1.2191 0.7827 H 0 0 0 0 0 0 -5.0787 0.7217 -1.9443 H 0 0 0 0 0 0 -4.3470 -0.7527 -1.3369 H 0 0 0 0 0 0 -8.9556 -3.0071 -2.2804 H 0 0 0 0 0 0 -7.4028 -2.5082 -2.7267 H 0 0 0 0 0 0 -10.6979 -1.8024 -1.9413 H 0 0 0 0 0 0 -14.3929 -2.7273 0.5778 H 0 0 0 0 0 0 -15.9503 -3.7518 -1.2135 H 0 0 0 0 0 0 -14.7119 -4.0590 -3.5496 H 0 0 0 0 0 0 -3.5300 3.9298 0.4152 H 0 0 0 0 0 0 -3.3033 3.2088 2.0161 H 0 0 0 0 0 0 -2.7796 4.8639 1.7069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02712434 > -176.71 > 9.3055e-05 > 1 > ZINC02712434-850 $$$$ ZINC02712436 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6553 -0.6087 0.4188 C 0 0 0 0 0 0 -0.0672 0.7184 0.1645 C 0 0 0 0 0 0 -0.4096 1.4342 1.4565 C 0 0 0 0 0 0 -1.6365 1.1851 2.1027 C 0 0 0 0 0 0 -1.9511 1.8485 3.3042 C 0 0 0 0 0 0 -1.0482 2.7717 3.8734 C 0 0 0 0 0 0 0.1884 3.0101 3.2264 C 0 0 0 0 0 0 0.5021 2.3460 2.0249 C 0 0 0 0 0 0 -1.4363 3.3870 5.0945 N 0 0 0 0 0 0 -0.9263 4.4571 5.7297 C 0 0 0 0 0 0 0.0210 5.1248 5.3224 O 0 0 0 0 0 0 -1.5958 4.8533 7.0433 C 0 0 0 0 0 0 -3.1511 3.9669 7.4033 S 0 0 0 0 0 0 -3.6777 4.7792 8.8935 C 0 0 0 0 0 0 -2.8030 5.5628 9.5051 N 0 0 0 0 0 0 -2.5437 7.0357 12.1667 H 0 0 0 0 0 0 -3.2092 6.1631 10.6313 C 0 0 0 0 0 0 -2.3277 7.0028 11.2334 O 0 0 0 0 0 0 -4.5131 5.9551 11.1406 C 0 0 0 0 0 0 -5.3271 5.0951 10.3902 C 0 0 0 0 0 0 -4.9197 4.5052 9.2708 N 0 0 0 0 0 0 -6.5794 4.8206 10.7688 N 0 0 0 0 0 0 -5.0819 6.6099 12.2687 N 0 0 0 0 0 0 -4.4960 6.9100 13.4342 C 0 0 0 0 0 0 -3.2928 6.7520 13.6277 O 0 0 0 0 0 0 -5.3473 7.5094 14.4843 C 0 0 0 0 0 0 -4.9924 8.1544 15.6413 C 0 0 0 0 0 0 -6.1128 8.5816 16.4150 C 0 0 0 0 0 0 -7.3131 8.2494 15.8420 C 0 0 0 0 0 0 -7.0902 7.3979 14.3371 S 0 0 0 0 0 0 0.8945 -1.1091 -0.5196 H 0 0 0 0 0 0 1.5886 -0.4497 0.9599 H 0 0 0 0 0 0 0.0379 -1.2851 1.0105 H 0 0 0 0 0 0 0.5542 1.3684 -0.4530 H 0 0 0 0 0 0 -0.9819 0.5424 -0.4031 H 0 0 0 0 0 0 -2.3401 0.4827 1.6800 H 0 0 0 0 0 0 -2.8975 1.6426 3.7823 H 0 0 0 0 0 0 0.9183 3.6926 3.6344 H 0 0 0 0 0 0 1.4503 2.5393 1.5446 H 0 0 0 0 0 0 -2.2509 3.0015 5.5500 H 0 0 0 0 0 0 -0.8877 4.6832 7.8548 H 0 0 0 0 0 0 -1.7965 5.9248 7.0152 H 0 0 0 0 0 0 -6.7306 4.7454 11.7613 H 0 0 0 0 0 0 -7.0024 4.0774 10.2332 H 0 0 0 0 0 0 -6.0809 6.7488 12.2193 H 0 0 0 0 0 0 -3.9709 8.3288 15.9487 H 0 0 0 0 0 0 -5.9974 9.1080 17.3523 H 0 0 0 0 0 0 -8.3100 8.4483 16.2112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02712436 > -173.506 > 0.000119733 > 1 > ZINC02712436-851 $$$$ ZINC02712447 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.2883 6.8965 3.5816 C 0 0 0 0 0 0 4.9101 6.6680 2.2317 O 0 0 0 0 0 0 5.1343 7.6740 1.3113 C 0 0 0 0 0 0 5.7295 8.9198 1.6320 C 0 0 0 0 0 0 5.9265 9.8939 0.6354 C 0 0 0 0 0 0 5.5340 9.6351 -0.6896 C 0 0 0 0 0 0 4.9421 8.4026 -1.0207 C 0 0 0 0 0 0 4.7377 7.4205 -0.0216 C 0 0 0 0 0 0 4.1540 6.1478 -0.2552 N 0 0 0 0 0 0 3.5894 5.6273 -1.3576 C 0 0 0 0 0 0 3.5003 6.2047 -2.4382 O 0 0 0 0 0 0 3.0504 4.2041 -1.2344 C 0 0 0 0 0 0 2.2996 3.8304 0.3804 S 0 0 0 0 0 0 1.8744 2.0881 0.1406 C 0 0 0 0 0 0 1.2531 1.5795 1.2811 N 0 0 0 0 0 0 1.0844 2.1851 2.0660 H 0 0 0 0 0 0 0.8118 0.3125 1.3999 C 0 0 0 0 0 0 0.1927 -0.0338 2.4047 O 0 0 0 0 0 0 1.0940 -0.5413 0.2325 C 0 0 0 0 0 0 1.6772 0.0052 -0.8596 C 0 0 0 0 0 0 2.0726 1.3394 -0.9010 N 0 0 0 0 0 0 1.9753 -0.6713 -2.0236 N 0 0 0 0 0 0 0.6978 -1.8759 0.2208 N 0 0 0 0 0 0 1.1356 -2.8114 1.0768 C 0 0 0 0 0 0 2.0395 -2.6130 1.8877 O 0 0 0 0 0 0 0.5481 -4.1634 0.9470 C 0 0 0 0 0 0 0.9814 -5.3607 1.4559 C 0 0 0 0 0 0 0.1287 -6.4561 1.1251 C 0 0 0 0 0 0 -0.9535 -6.0795 0.3724 C 0 0 0 0 0 0 -0.9502 -4.3638 0.0606 S 0 0 0 0 0 0 5.0435 6.0174 4.1777 H 0 0 0 0 0 0 6.3620 7.0664 3.6719 H 0 0 0 0 0 0 4.7501 7.7438 4.0088 H 0 0 0 0 0 0 6.0455 9.1548 2.6364 H 0 0 0 0 0 0 6.3810 10.8412 0.8877 H 0 0 0 0 0 0 5.6862 10.3811 -1.4563 H 0 0 0 0 0 0 4.6572 8.2374 -2.0481 H 0 0 0 0 0 0 4.1288 5.5647 0.5690 H 0 0 0 0 0 0 3.8686 3.5083 -1.4214 H 0 0 0 0 0 0 2.3070 4.0358 -2.0147 H 0 0 0 0 0 0 2.1170 -1.6698 -1.9740 H 0 0 0 0 0 0 2.5693 -0.2076 -2.6956 H 0 0 0 0 0 0 0.0386 -2.1384 -0.4913 H 0 0 0 0 0 0 1.8763 -5.4742 2.0513 H 0 0 0 0 0 0 0.3364 -7.4653 1.4521 H 0 0 0 0 0 0 -1.7545 -6.6980 -0.0080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712447 > -49.8305 > 0.000111795 > 1 > ZINC02712447-852 $$$$ ZINC02712448 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.9297 0.5094 -2.0014 C 0 0 0 0 0 0 -1.6093 1.8402 -1.6226 O 0 0 0 0 0 0 -0.7269 2.0244 -0.5805 C 0 0 0 0 0 0 -0.1062 0.9719 0.1348 C 0 0 0 0 0 0 0.7863 1.2598 1.1841 C 0 0 0 0 0 0 1.0682 2.5932 1.5344 C 0 0 0 0 0 0 0.4507 3.6577 0.8355 C 0 0 0 0 0 0 -0.4366 3.3555 -0.2201 C 0 0 0 0 0 0 0.6823 5.0349 1.1103 N 0 0 0 0 0 0 1.3163 5.6186 2.1442 C 0 0 0 0 0 0 1.8100 5.0160 3.0936 O 0 0 0 0 0 0 1.3787 7.1435 2.1243 C 0 0 0 0 0 0 1.7372 7.8435 0.4838 S 0 0 0 0 0 0 1.6629 9.6099 0.8696 C 0 0 0 0 0 0 1.9488 10.3688 -0.2632 N 0 0 0 0 0 0 2.1568 9.9033 -1.1302 H 0 0 0 0 0 0 1.9620 11.7144 -0.2789 C 0 0 0 0 0 0 2.2002 12.3300 -1.3187 O 0 0 0 0 0 0 1.6668 12.3593 1.0046 C 0 0 0 0 0 0 1.3757 11.5734 2.0793 C 0 0 0 0 0 0 1.3856 10.1818 1.9989 N 0 0 0 0 0 0 1.0173 11.9940 3.3368 N 0 0 0 0 0 0 1.6834 13.7585 0.9346 N 0 0 0 0 0 0 1.8069 14.7011 1.8839 C 0 0 0 0 0 0 1.9698 14.4787 3.0835 O 0 0 0 0 0 0 1.8212 16.1028 1.4076 C 0 0 0 0 0 0 2.2323 17.2434 2.0487 C 0 0 0 0 0 0 2.0738 18.4226 1.2606 C 0 0 0 0 0 0 1.5334 18.1691 0.0265 C 0 0 0 0 0 0 1.2019 16.4712 -0.1906 S 0 0 0 0 0 0 -2.6380 0.5317 -2.8296 H 0 0 0 0 0 0 -1.0454 -0.0329 -2.3389 H 0 0 0 0 0 0 -2.3985 -0.0367 -1.1817 H 0 0 0 0 0 0 -0.2948 -0.0640 -0.1020 H 0 0 0 0 0 0 1.2608 0.4539 1.7246 H 0 0 0 0 0 0 1.7661 2.7676 2.3392 H 0 0 0 0 0 0 -0.9164 4.1498 -0.7725 H 0 0 0 0 0 0 0.3066 5.6796 0.4331 H 0 0 0 0 0 0 0.4278 7.5354 2.4865 H 0 0 0 0 0 0 2.1452 7.4788 2.8243 H 0 0 0 0 0 0 1.2784 12.9616 3.5496 H 0 0 0 0 0 0 1.1363 11.3625 4.1127 H 0 0 0 0 0 0 1.6897 14.0913 -0.0194 H 0 0 0 0 0 0 2.6375 17.2605 3.0504 H 0 0 0 0 0 0 2.3558 19.4003 1.6254 H 0 0 0 0 0 0 1.3048 18.8706 -0.7638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712448 > -45.7522 > 0.000103212 > 1 > ZINC02712448-853 $$$$ ZINC02712449 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1832 3.7534 1.2360 C 0 0 0 0 0 0 0.8308 3.4534 0.2885 O 0 0 0 0 0 0 1.0805 2.1302 -0.0007 C 0 0 0 0 0 0 2.0807 1.8631 -0.9547 C 0 0 0 0 0 0 2.4055 0.5415 -1.3150 C 0 0 0 0 0 0 1.7228 -0.5475 -0.7236 C 0 0 0 0 0 0 0.7271 -0.2834 0.2400 C 0 0 0 0 0 0 0.4040 1.0399 0.5979 C 0 0 0 0 0 0 1.9973 -1.9118 -1.0157 N 0 0 0 0 0 0 2.6890 -2.4525 -2.0359 C 0 0 0 0 0 0 3.2007 -1.8127 -2.9506 O 0 0 0 0 0 0 2.7930 -3.9749 -2.0495 C 0 0 0 0 0 0 3.1482 -4.6994 -0.4192 S 0 0 0 0 0 0 3.1104 -6.4591 -0.8389 C 0 0 0 0 0 0 3.4068 -7.2339 0.2803 N 0 0 0 0 0 0 3.6047 -6.7812 1.1564 H 0 0 0 0 0 0 3.4455 -8.5791 0.2705 C 0 0 0 0 0 0 3.6923 -9.2097 1.2992 O 0 0 0 0 0 0 3.1667 -9.2049 -1.0261 C 0 0 0 0 0 0 2.8648 -8.4042 -2.0868 C 0 0 0 0 0 0 2.8480 -7.0145 -1.9799 N 0 0 0 0 0 0 2.5184 -8.8074 -3.3532 N 0 0 0 0 0 0 3.2114 -10.6045 -0.9818 N 0 0 0 0 0 0 3.3714 -11.5276 -1.9451 C 0 0 0 0 0 0 3.4948 -11.2830 -3.1451 O 0 0 0 0 0 0 3.3862 -12.9398 -1.4983 C 0 0 0 0 0 0 3.3350 -14.0933 -2.2388 C 0 0 0 0 0 0 3.3852 -15.2779 -1.4446 C 0 0 0 0 0 0 3.4807 -15.0152 -0.1027 C 0 0 0 0 0 0 3.5149 -13.3009 0.2130 S 0 0 0 0 0 0 0.0527 3.3388 2.2170 H 0 0 0 0 0 0 -0.2634 4.8348 1.3464 H 0 0 0 0 0 0 -1.1559 3.3826 0.9099 H 0 0 0 0 0 0 2.6082 2.6849 -1.4160 H 0 0 0 0 0 0 3.1884 0.3946 -2.0433 H 0 0 0 0 0 0 0.1936 -1.0943 0.7134 H 0 0 0 0 0 0 -0.3680 1.1921 1.3361 H 0 0 0 0 0 0 1.6033 -2.5818 -0.3748 H 0 0 0 0 0 0 1.8583 -4.3842 -2.4339 H 0 0 0 0 0 0 3.5780 -4.2741 -2.7454 H 0 0 0 0 0 0 2.7933 -9.7679 -3.5810 H 0 0 0 0 0 0 2.6340 -8.1613 -4.1176 H 0 0 0 0 0 0 3.2195 -10.9540 -0.0338 H 0 0 0 0 0 0 3.2643 -14.1158 -3.3170 H 0 0 0 0 0 0 3.3523 -16.2656 -1.8826 H 0 0 0 0 0 0 3.5375 -15.7178 0.7172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712449 > -50.369 > 6.53774e-05 > 1 > ZINC02712449-854 $$$$ ZINC02712450 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.6883 4.8988 -1.0295 C 0 0 0 0 0 0 7.4340 6.3537 -0.6318 C 0 0 0 0 0 0 6.1624 6.4248 -0.0045 O 0 0 0 0 0 0 5.7106 7.6563 0.4303 C 0 0 0 0 0 0 6.4493 8.8597 0.3079 C 0 0 0 0 0 0 5.9171 10.0741 0.7802 C 0 0 0 0 0 0 4.6457 10.0999 1.3806 C 0 0 0 0 0 0 3.9029 8.9120 1.5081 C 0 0 0 0 0 0 4.4313 7.6889 1.0299 C 0 0 0 0 0 0 3.7653 6.4390 1.1165 N 0 0 0 0 0 0 2.5136 6.1339 1.4962 C 0 0 0 0 0 0 1.6816 6.9489 1.8868 O 0 0 0 0 0 0 2.1376 4.6556 1.4448 C 0 0 0 0 0 0 2.7741 3.7866 -0.0219 S 0 0 0 0 0 0 2.2217 2.1025 0.3401 C 0 0 0 0 0 0 2.5885 1.2391 -0.6898 N 0 0 0 0 0 0 3.0894 1.6024 -1.4826 H 0 0 0 0 0 0 2.3175 -0.0790 -0.6940 C 0 0 0 0 0 0 2.6894 -0.7959 -1.6239 O 0 0 0 0 0 0 1.5756 -0.5701 0.4717 C 0 0 0 0 0 0 1.2551 0.3107 1.4611 C 0 0 0 0 0 0 1.5813 1.6634 1.3776 N 0 0 0 0 0 0 0.6220 0.0263 2.6464 N 0 0 0 0 0 0 1.3254 -1.9478 0.4249 N 0 0 0 0 0 0 0.4304 -2.7176 1.0663 C 0 0 0 0 0 0 -0.4196 -2.3053 1.8554 O 0 0 0 0 0 0 0.4439 -4.1560 0.7163 C 0 0 0 0 0 0 -0.5039 -5.1222 0.9384 C 0 0 0 0 0 0 -0.1168 -6.4122 0.4664 C 0 0 0 0 0 0 1.1296 -6.4180 -0.1043 C 0 0 0 0 0 0 1.8577 -4.8341 -0.0678 S 0 0 0 0 0 0 6.9236 4.5434 -1.7204 H 0 0 0 0 0 0 8.6570 4.7917 -1.5179 H 0 0 0 0 0 0 7.6804 4.2476 -0.1551 H 0 0 0 0 0 0 7.4577 6.9866 -1.5204 H 0 0 0 0 0 0 8.2159 6.6900 0.0510 H 0 0 0 0 0 0 7.4286 8.8797 -0.1442 H 0 0 0 0 0 0 6.4860 10.9876 0.6836 H 0 0 0 0 0 0 4.2369 11.0309 1.7461 H 0 0 0 0 0 0 2.9335 8.9671 1.9789 H 0 0 0 0 0 0 4.3248 5.6674 0.7826 H 0 0 0 0 0 0 1.0513 4.5602 1.4671 H 0 0 0 0 0 0 2.5162 4.1715 2.3455 H 0 0 0 0 0 0 0.0952 -0.8522 2.6447 H 0 0 0 0 0 0 0.1630 0.7733 3.1428 H 0 0 0 0 0 0 1.8697 -2.4087 -0.2908 H 0 0 0 0 0 0 -1.4529 -4.9374 1.4215 H 0 0 0 0 0 0 -0.7581 -7.2767 0.5648 H 0 0 0 0 0 0 1.6664 -7.2506 -0.5372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02712450 > -57.4519 > 0.000126245 > 1 > ZINC02712450-855 $$$$ ZINC02712484 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.3239 -2.4552 0.5853 C 0 0 0 0 0 0 3.4823 -1.8229 0.1061 C 0 0 0 0 0 0 3.5748 -0.4191 0.1161 C 0 0 0 0 0 0 2.5188 0.3876 0.6200 C 0 0 0 0 0 0 1.3411 -0.2699 1.0774 C 0 0 0 0 0 0 1.2556 -1.6780 1.0632 C 0 0 0 0 0 0 0.1327 0.5052 1.5702 C 0 0 0 0 0 0 0.4376 1.9787 1.8303 C 0 0 0 0 0 0 1.3192 2.5665 0.7238 C 0 0 0 0 0 0 2.5951 1.8320 0.6215 N 0 0 0 0 0 0 3.7753 2.5182 0.6340 C 0 0 0 0 0 0 4.8330 2.0292 1.0341 O 0 0 0 0 0 0 3.7953 3.9817 0.1765 C 0 0 0 0 0 0 5.3824 4.5225 -0.5304 S 0 0 0 0 0 0 4.9898 6.1779 -1.0361 C 0 0 0 0 0 0 5.8485 6.7314 -1.8760 N 0 0 0 0 0 0 6.4483 9.4777 -3.0690 H 0 0 0 0 0 0 5.5923 7.9804 -2.2807 C 0 0 0 0 0 0 6.4529 8.5275 -3.1793 O 0 0 0 0 0 0 4.4496 8.6759 -1.8175 C 0 0 0 0 0 0 3.6280 7.9688 -0.9291 C 0 0 0 0 0 0 3.8830 6.7238 -0.5369 N 0 0 0 0 0 0 2.5209 8.5197 -0.4205 N 0 0 0 0 0 0 4.0314 9.9689 -2.2427 N 0 0 0 0 0 0 4.7843 11.0378 -2.5186 C 0 0 0 0 0 0 6.0135 11.0111 -2.5323 O 0 0 0 0 0 0 4.0368 12.2720 -2.8264 C 0 0 0 0 0 0 4.4803 13.5147 -3.1876 C 0 0 0 0 0 0 3.3242 14.3264 -3.3602 C 0 0 0 0 0 0 2.2550 13.5204 -3.0903 C 0 0 0 0 0 0 2.6707 12.2655 -2.7611 O 0 0 0 0 0 0 2.2518 -3.5331 0.5775 H 0 0 0 0 0 0 4.3040 -2.4128 -0.2732 H 0 0 0 0 0 0 4.4795 0.0203 -0.2782 H 0 0 0 0 0 0 0.3610 -2.1706 1.4158 H 0 0 0 0 0 0 -0.6438 0.4220 0.8087 H 0 0 0 0 0 0 -0.2626 0.0401 2.4743 H 0 0 0 0 0 0 -0.4899 2.5424 1.9352 H 0 0 0 0 0 0 0.9647 2.0705 2.7814 H 0 0 0 0 0 0 0.8075 2.5065 -0.2377 H 0 0 0 0 0 0 1.4349 3.6262 0.9479 H 0 0 0 0 0 0 3.0369 4.1419 -0.5898 H 0 0 0 0 0 0 3.5575 4.6151 1.0309 H 0 0 0 0 0 0 2.5468 9.5151 -0.2697 H 0 0 0 0 0 0 2.1145 7.9992 0.3412 H 0 0 0 0 0 0 3.0354 10.1381 -2.2272 H 0 0 0 0 0 0 5.5170 13.7948 -3.3110 H 0 0 0 0 0 0 3.2809 15.3678 -3.6463 H 0 0 0 0 0 0 1.1845 13.6721 -3.0859 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02712484 > -133.058 > 8.98278e-05 > 1 > ZINC02712484-856 $$$$ ZINC02712488 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.0765 2.4722 -6.3175 C 0 0 0 0 0 0 2.3857 2.1839 -4.9763 C 0 0 0 0 0 0 1.3718 1.7722 -4.0898 C 0 0 0 0 0 0 0.0310 1.6446 -4.5323 C 0 0 0 0 0 0 -0.2680 1.9340 -5.8912 C 0 0 0 0 0 0 0.7520 2.3459 -6.7740 C 0 0 0 0 0 0 -1.5872 1.8118 -6.3696 C 0 0 0 0 0 0 -2.6161 1.4081 -5.5019 C 0 0 0 0 0 0 -2.3313 1.1243 -4.1544 C 0 0 0 0 0 0 -1.0097 1.2293 -3.6572 C 0 0 0 0 0 0 -0.7052 0.9852 -2.2880 N 0 0 0 0 0 0 -1.3119 0.1634 -1.4135 C 0 0 0 0 0 0 -2.2987 -0.5197 -1.6747 O 0 0 0 0 0 0 -0.7220 0.1007 -0.0057 C 0 0 0 0 0 0 1.0576 0.4771 0.0888 S 0 0 0 0 0 0 1.3242 0.3063 1.8711 C 0 0 0 0 0 0 2.6614 0.5448 2.1882 N 0 0 0 0 0 0 3.3110 0.7850 1.4591 H 0 0 0 0 0 0 3.1581 0.5128 3.4397 C 0 0 0 0 0 0 4.3280 0.8300 3.6465 O 0 0 0 0 0 0 2.1801 0.1289 4.4733 C 0 0 0 0 0 0 0.8894 -0.0705 4.1180 C 0 0 0 0 0 0 0.4605 0.0212 2.7968 N 0 0 0 0 0 0 -0.1314 -0.4074 4.9817 N 0 0 0 0 0 0 2.5557 0.0479 5.8116 N 0 0 0 0 0 0 3.5114 -0.7529 6.3000 C 0 0 0 0 0 0 4.1194 -1.5908 5.6344 O 0 0 0 0 0 0 3.7638 -0.6046 7.7466 C 0 0 0 0 0 0 4.6602 -1.2398 8.5619 C 0 0 0 0 0 0 4.4700 -0.7114 9.8696 C 0 0 0 0 0 0 3.4678 0.2102 9.7601 C 0 0 0 0 0 0 3.0239 0.2868 8.4746 O 0 0 0 0 0 0 2.8550 2.7865 -6.9978 H 0 0 0 0 0 0 3.4044 2.2752 -4.6279 H 0 0 0 0 0 0 1.6528 1.5496 -3.0726 H 0 0 0 0 0 0 0.5232 2.5659 -7.8067 H 0 0 0 0 0 0 -1.8172 2.0292 -7.4026 H 0 0 0 0 0 0 -3.6287 1.3192 -5.8675 H 0 0 0 0 0 0 -3.1491 0.8336 -3.5116 H 0 0 0 0 0 0 0.1384 1.4181 -1.9487 H 0 0 0 0 0 0 -1.2709 0.7963 0.6295 H 0 0 0 0 0 0 -0.8909 -0.8977 0.4000 H 0 0 0 0 0 0 0.0966 -0.8690 5.8504 H 0 0 0 0 0 0 -1.0089 -0.7052 4.5799 H 0 0 0 0 0 0 2.0539 0.6263 6.4641 H 0 0 0 0 0 0 5.3658 -1.9927 8.2400 H 0 0 0 0 0 0 5.0008 -0.9718 10.7741 H 0 0 0 0 0 0 2.9741 0.8677 10.4619 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 M END > ZINC02712488 > -43.6119 > 0.000176151 > 1 > ZINC02712488-857 $$$$ ZINC02712488 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.3444 -1.2514 -6.1656 C 0 0 0 0 0 0 -0.8341 -1.4781 -4.8749 C 0 0 0 0 0 0 -0.4323 -0.3928 -4.0726 C 0 0 0 0 0 0 -0.5372 0.9382 -4.5497 C 0 0 0 0 0 0 -1.0509 1.1542 -5.8571 C 0 0 0 0 0 0 -1.4512 0.0627 -6.6558 C 0 0 0 0 0 0 -1.1657 2.4618 -6.3679 C 0 0 0 0 0 0 -0.7775 3.5607 -5.5830 C 0 0 0 0 0 0 -0.2719 3.3579 -4.2866 C 0 0 0 0 0 0 -0.1367 2.0504 -3.7595 C 0 0 0 0 0 0 0.3401 1.8199 -2.4378 N 0 0 0 0 0 0 1.1679 2.5627 -1.6828 C 0 0 0 0 0 0 1.6443 3.6416 -2.0260 O 0 0 0 0 0 0 1.5275 2.0166 -0.3004 C 0 0 0 0 0 0 1.1552 0.2474 -0.0589 S 0 0 0 0 0 0 1.5893 -0.0796 1.6824 C 0 0 0 0 0 0 1.3450 -1.2042 2.2761 N 0 0 0 0 0 0 2.4886 1.8147 1.7974 H 0 0 0 0 0 0 1.7102 -1.3811 3.6128 C 0 0 0 0 0 0 1.5092 -2.4556 4.1815 O 0 0 0 0 0 0 2.3405 -0.2447 4.3160 C 0 0 0 0 0 0 2.5834 0.9135 3.6373 C 0 0 0 0 0 0 2.2117 0.9937 2.3072 N 0 0 0 0 0 0 3.2195 1.9837 4.2298 N 0 0 0 0 0 0 2.6759 -0.5374 5.6497 N 0 0 0 0 0 0 2.7738 0.2345 6.7420 C 0 0 0 0 0 0 2.6237 1.4565 6.7727 O 0 0 0 0 0 0 3.0729 -0.5099 7.9811 C 0 0 0 0 0 0 3.2376 -0.0700 9.2663 C 0 0 0 0 0 0 3.5080 -1.2195 10.0607 C 0 0 0 0 0 0 3.4888 -2.2821 9.2027 C 0 0 0 0 0 0 3.2253 -1.8683 7.9323 O 0 0 0 0 0 0 -1.6515 -2.0849 -6.7808 H 0 0 0 0 0 0 -0.7478 -2.4878 -4.4995 H 0 0 0 0 0 0 -0.0379 -0.6121 -3.0927 H 0 0 0 0 0 0 -1.8421 0.2284 -7.6493 H 0 0 0 0 0 0 -1.5546 2.6288 -7.3620 H 0 0 0 0 0 0 -0.8711 4.5638 -5.9727 H 0 0 0 0 0 0 -0.0005 4.2270 -3.7063 H 0 0 0 0 0 0 0.0929 0.9274 -2.0383 H 0 0 0 0 0 0 2.5934 2.1830 -0.1428 H 0 0 0 0 0 0 0.9835 2.6043 0.4396 H 0 0 0 0 0 0 3.1839 1.9621 5.2547 H 0 0 0 0 0 0 3.0778 2.9218 3.8902 H 0 0 0 0 0 0 2.7340 -1.5263 5.8466 H 0 0 0 0 0 0 3.1683 0.9604 9.5848 H 0 0 0 0 0 0 3.6923 -1.2633 11.1247 H 0 0 0 0 0 0 3.6345 -3.3466 9.3230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 M END > ZINC02712488 > -10.0006 > 0.000110506 > 1 > ZINC02712488-858 $$$$ ZINC02712488 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.7513 0.5484 -6.5648 C 0 0 0 0 0 0 2.0806 0.3347 -5.2144 C 0 0 0 0 0 0 1.1909 0.7327 -4.1980 C 0 0 0 0 0 0 -0.0431 1.3531 -4.5181 C 0 0 0 0 0 0 -0.3664 1.5601 -5.8864 C 0 0 0 0 0 0 0.5291 1.1590 -6.8996 C 0 0 0 0 0 0 -1.5856 2.1685 -6.2435 C 0 0 0 0 0 0 -2.4861 2.5792 -5.2461 C 0 0 0 0 0 0 -2.1734 2.3826 -3.8893 C 0 0 0 0 0 0 -0.9585 1.7619 -3.5099 C 0 0 0 0 0 0 -0.6036 1.5828 -2.1430 N 0 0 0 0 0 0 -1.3863 1.4531 -1.0586 C 0 0 0 0 0 0 -2.6139 1.4964 -1.0779 O 0 0 0 0 0 0 -0.6719 1.2343 0.2721 C 0 0 0 0 0 0 1.0890 0.7774 0.1169 S 0 0 0 0 0 0 1.5105 0.4511 1.8116 C 0 0 0 0 0 0 0.6741 0.8822 2.7430 N 0 0 0 0 0 0 0.5968 1.1992 5.7830 H 0 0 0 0 0 0 1.0059 0.6395 4.0173 C 0 0 0 0 0 0 0.1216 1.0423 4.9669 O 0 0 0 0 0 0 2.2052 -0.0386 4.3428 C 0 0 0 0 0 0 2.9958 -0.4302 3.2530 C 0 0 0 0 0 0 2.6581 -0.1894 1.9902 N 0 0 0 0 0 0 4.1510 -1.0791 3.4303 N 0 0 0 0 0 0 2.6177 -0.4279 5.6487 N 0 0 0 0 0 0 2.4715 0.2313 6.8017 C 0 0 0 0 0 0 1.8385 1.2806 6.9024 O 0 0 0 0 0 0 3.1148 -0.3959 7.9719 C 0 0 0 0 0 0 3.1291 -0.0211 9.2875 C 0 0 0 0 0 0 3.9053 -0.9923 9.9801 C 0 0 0 0 0 0 4.3115 -1.8921 9.0361 C 0 0 0 0 0 0 3.8407 -1.5431 7.8064 O 0 0 0 0 0 0 2.4339 0.2417 -7.3441 H 0 0 0 0 0 0 3.0170 -0.1387 -4.9564 H 0 0 0 0 0 0 1.4767 0.5420 -3.1751 H 0 0 0 0 0 0 0.2820 1.3174 -7.9393 H 0 0 0 0 0 0 -1.8350 2.3258 -7.2829 H 0 0 0 0 0 0 -3.4188 3.0507 -5.5192 H 0 0 0 0 0 0 -2.8808 2.7260 -3.1492 H 0 0 0 0 0 0 0.3779 1.4436 -1.9550 H 0 0 0 0 0 0 -0.7590 2.1453 0.8648 H 0 0 0 0 0 0 -1.1953 0.4480 0.8173 H 0 0 0 0 0 0 4.6879 -0.8334 4.2456 H 0 0 0 0 0 0 4.6975 -1.1728 2.5872 H 0 0 0 0 0 0 3.1957 -1.2557 5.6976 H 0 0 0 0 0 0 2.6349 0.8507 9.6926 H 0 0 0 0 0 0 4.1361 -1.0281 11.0354 H 0 0 0 0 0 0 4.9090 -2.7926 9.0671 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 M END > ZINC02712488 > -166.645 > 9.12211e-05 > 1 > ZINC02712488-859 $$$$ ZINC02712489 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.1164 6.2210 -0.2682 C 0 0 0 0 0 0 5.2617 7.4693 -0.1211 C 0 0 0 0 0 0 5.8767 8.7360 -0.2128 C 0 0 0 0 0 0 5.1130 9.9100 -0.0805 C 0 0 0 0 0 0 3.7272 9.8224 0.1404 C 0 0 0 0 0 0 3.1053 8.5632 0.2325 C 0 0 0 0 0 0 3.8664 7.3750 0.1115 C 0 0 0 0 0 0 3.2911 6.0761 0.1768 N 0 0 0 0 0 0 2.1086 5.6679 0.6688 C 0 0 0 0 0 0 1.2662 6.4082 1.1700 O 0 0 0 0 0 0 1.8236 4.1706 0.5883 C 0 0 0 0 0 0 3.2839 3.1423 0.2067 S 0 0 0 0 0 0 2.5954 1.5067 0.3006 C 0 0 0 0 0 0 1.2789 1.4002 0.3941 N 0 0 0 0 0 0 -0.8108 -0.7630 0.9419 H 0 0 0 0 0 0 0.7715 0.1626 0.4538 C 0 0 0 0 0 0 -0.5821 0.0583 0.5063 O 0 0 0 0 0 0 1.6147 -0.9741 0.4242 C 0 0 0 0 0 0 2.9878 -0.7084 0.3232 C 0 0 0 0 0 0 3.4841 0.5230 0.2595 N 0 0 0 0 0 0 3.8858 -1.6979 0.2832 N 0 0 0 0 0 0 1.1874 -2.3319 0.3942 N 0 0 0 0 0 0 0.1553 -2.8964 1.0279 C 0 0 0 0 0 0 -0.6647 -2.2565 1.6835 O 0 0 0 0 0 0 0.0483 -4.3602 0.8778 C 0 0 0 0 0 0 -0.8903 -5.2372 1.3484 C 0 0 0 0 0 0 -0.4979 -6.5315 0.9052 C 0 0 0 0 0 0 0.6552 -6.3524 0.1953 C 0 0 0 0 0 0 1.0039 -5.0358 0.1700 O 0 0 0 0 0 0 5.8028 5.6437 -1.1383 H 0 0 0 0 0 0 7.1696 6.4722 -0.3958 H 0 0 0 0 0 0 6.0300 5.5920 0.6185 H 0 0 0 0 0 0 6.9401 8.8160 -0.3853 H 0 0 0 0 0 0 5.5892 10.8773 -0.1512 H 0 0 0 0 0 0 3.1359 10.7211 0.2374 H 0 0 0 0 0 0 2.0378 8.5357 0.3896 H 0 0 0 0 0 0 3.8810 5.3180 -0.1320 H 0 0 0 0 0 0 1.0579 4.0071 -0.1705 H 0 0 0 0 0 0 1.4022 3.8492 1.5414 H 0 0 0 0 0 0 3.6768 -2.5203 0.8248 H 0 0 0 0 0 0 4.8409 -1.3820 0.3626 H 0 0 0 0 0 0 1.8082 -2.9770 -0.0748 H 0 0 0 0 0 0 -1.7538 -4.9679 1.9400 H 0 0 0 0 0 0 -0.9968 -7.4736 1.0829 H 0 0 0 0 0 0 1.3224 -7.0205 -0.3316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC02712489 > -175.062 > 7.04001e-05 > 1 > ZINC02712489-860 $$$$ ZINC02712490 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3787 1.7047 -0.6431 C 0 0 0 0 0 0 -1.0059 2.0427 -0.0988 C 0 0 0 0 0 0 -0.1020 1.0128 0.2286 C 0 0 0 0 0 0 1.1700 1.3310 0.7392 C 0 0 0 0 0 0 1.5450 2.6758 0.9230 C 0 0 0 0 0 0 0.6469 3.7188 0.5909 C 0 0 0 0 0 0 -0.6303 3.3890 0.0878 C 0 0 0 0 0 0 0.9376 5.0999 0.7595 N 0 0 0 0 0 0 2.1094 5.7225 0.9784 C 0 0 0 0 0 0 3.1951 5.1554 1.0693 O 0 0 0 0 0 0 2.0594 7.2426 1.1118 C 0 0 0 0 0 0 0.4426 7.9906 0.7112 S 0 0 0 0 0 0 0.8161 9.7225 0.8485 C 0 0 0 0 0 0 1.9696 10.0579 1.4056 N 0 0 0 0 0 0 3.3711 12.5725 2.4353 H 0 0 0 0 0 0 2.2369 11.3658 1.5103 C 0 0 0 0 0 0 3.4416 11.7034 2.0400 O 0 0 0 0 0 0 1.3156 12.3380 1.0521 C 0 0 0 0 0 0 0.1333 11.8360 0.4898 C 0 0 0 0 0 0 -0.1235 10.5360 0.3853 N 0 0 0 0 0 0 -0.8141 12.6534 0.0195 N 0 0 0 0 0 0 1.5268 13.7459 1.0309 N 0 0 0 0 0 0 2.1536 14.5097 1.9303 C 0 0 0 0 0 0 2.7475 14.0531 2.9054 O 0 0 0 0 0 0 2.1022 15.9609 1.6695 C 0 0 0 0 0 0 2.6615 17.0081 2.3493 C 0 0 0 0 0 0 2.2869 18.1923 1.6546 C 0 0 0 0 0 0 1.5229 17.7833 0.5988 C 0 0 0 0 0 0 1.3982 16.4268 0.5935 O 0 0 0 0 0 0 -3.1014 1.6437 0.1708 H 0 0 0 0 0 0 -2.7161 2.4658 -1.3473 H 0 0 0 0 0 0 -2.3673 0.7473 -1.1649 H 0 0 0 0 0 0 -0.3790 -0.0229 0.0932 H 0 0 0 0 0 0 1.8627 0.5425 0.9943 H 0 0 0 0 0 0 2.5251 2.8791 1.3269 H 0 0 0 0 0 0 -1.3309 4.1721 -0.1633 H 0 0 0 0 0 0 0.1592 5.7351 0.6585 H 0 0 0 0 0 0 2.3358 7.5070 2.1328 H 0 0 0 0 0 0 2.8196 7.6681 0.4558 H 0 0 0 0 0 0 -0.9425 13.5248 0.5071 H 0 0 0 0 0 0 -1.6738 12.1823 -0.2195 H 0 0 0 0 0 0 1.0440 14.2508 0.3004 H 0 0 0 0 0 0 3.2679 16.9204 3.2398 H 0 0 0 0 0 0 2.5446 19.2137 1.8966 H 0 0 0 0 0 0 1.0162 18.3001 -0.2044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC02712490 > -171.328 > 8.82856e-05 > 1 > ZINC02712490-861 $$$$ ZINC02712491 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7158 3.5375 -0.0878 C 0 0 0 0 0 0 1.1434 2.0988 -0.2905 C 0 0 0 0 0 0 2.3938 1.8069 -0.8703 C 0 0 0 0 0 0 2.7938 0.4703 -1.0620 C 0 0 0 0 0 0 1.9457 -0.5935 -0.6699 C 0 0 0 0 0 0 0.6902 -0.2924 -0.1001 C 0 0 0 0 0 0 0.2909 1.0443 0.0913 C 0 0 0 0 0 0 2.2652 -1.9680 -0.8406 N 0 0 0 0 0 0 3.4402 -2.5603 -1.1188 C 0 0 0 0 0 0 4.5027 -1.9644 -1.2757 O 0 0 0 0 0 0 3.4261 -4.0826 -1.2345 C 0 0 0 0 0 0 1.8556 -4.8707 -0.7381 S 0 0 0 0 0 0 2.2700 -6.5930 -0.8791 C 0 0 0 0 0 0 3.4000 -6.9025 -1.4959 N 0 0 0 0 0 0 4.8133 -9.3886 -2.5772 H 0 0 0 0 0 0 3.6980 -8.2035 -1.6026 C 0 0 0 0 0 0 4.8808 -8.5135 -2.1950 O 0 0 0 0 0 0 2.8313 -9.1957 -1.0848 C 0 0 0 0 0 0 1.6681 -8.7204 -0.4626 C 0 0 0 0 0 0 1.3807 -7.4270 -0.3567 N 0 0 0 0 0 0 0.7715 -9.5585 0.0673 N 0 0 0 0 0 0 3.0830 -10.5969 -1.0616 N 0 0 0 0 0 0 3.6809 -11.3531 -1.9868 C 0 0 0 0 0 0 4.2072 -10.8913 -2.9975 O 0 0 0 0 0 0 3.6849 -12.8022 -1.7095 C 0 0 0 0 0 0 4.2354 -13.8410 -2.4090 C 0 0 0 0 0 0 3.9330 -15.0273 -1.6832 C 0 0 0 0 0 0 3.2170 -14.6277 -0.5908 C 0 0 0 0 0 0 3.0545 -13.2753 -0.5918 O 0 0 0 0 0 0 0.1978 3.9042 -0.9742 H 0 0 0 0 0 0 0.0441 3.6286 0.7662 H 0 0 0 0 0 0 1.5796 4.1774 0.0951 H 0 0 0 0 0 0 3.0547 2.6055 -1.1746 H 0 0 0 0 0 0 3.7549 0.2893 -1.5186 H 0 0 0 0 0 0 0.0213 -1.0854 0.2007 H 0 0 0 0 0 0 -0.6726 1.2551 0.5321 H 0 0 0 0 0 0 1.5121 -2.6236 -0.6900 H 0 0 0 0 0 0 3.6535 -4.3507 -2.2666 H 0 0 0 0 0 0 4.2329 -4.4794 -0.6173 H 0 0 0 0 0 0 0.6409 -10.4383 -0.4041 H 0 0 0 0 0 0 -0.0866 -9.1085 0.3492 H 0 0 0 0 0 0 2.6556 -11.1068 -0.3007 H 0 0 0 0 0 0 4.7892 -13.7466 -3.3324 H 0 0 0 0 0 0 4.2058 -16.0438 -1.9291 H 0 0 0 0 0 0 2.7699 -15.1493 0.2441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC02712491 > -172.919 > 9.30576e-05 > 1 > ZINC02712491-862 $$$$ ZINC02712492 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.1986 2.2094 -6.5143 C 0 0 0 0 0 0 -0.6512 2.6705 -5.3423 C 0 0 0 0 0 0 -1.8201 3.4104 -5.6138 C 0 0 0 0 0 0 -2.6455 3.8473 -4.5648 C 0 0 0 0 0 0 -2.3090 3.5480 -3.2342 C 0 0 0 0 0 0 -1.1339 2.8178 -2.9388 C 0 0 0 0 0 0 -0.2993 2.3732 -3.9987 C 0 0 0 0 0 0 0.9649 1.5803 -3.6755 C 0 0 0 0 0 0 -0.7727 2.4643 -1.6091 N 0 0 0 0 0 0 -1.1256 3.0155 -0.4350 C 0 0 0 0 0 0 -1.8842 3.9741 -0.3123 O 0 0 0 0 0 0 -0.5202 2.3854 0.8161 C 0 0 0 0 0 0 0.9192 1.3082 0.4968 S 0 0 0 0 0 0 1.4060 0.8772 2.1506 C 0 0 0 0 0 0 0.5689 1.1743 3.1325 N 0 0 0 0 0 0 0.5455 1.2118 6.1893 H 0 0 0 0 0 0 0.9413 0.8344 4.3729 C 0 0 0 0 0 0 0.0599 1.1031 5.3714 O 0 0 0 0 0 0 2.1798 0.1922 4.6129 C 0 0 0 0 0 0 2.9627 -0.0596 3.4772 C 0 0 0 0 0 0 2.5843 0.2762 2.2481 N 0 0 0 0 0 0 4.1515 -0.6634 3.5729 N 0 0 0 0 0 0 2.6414 -0.2914 5.8700 N 0 0 0 0 0 0 2.4893 0.2530 7.0807 C 0 0 0 0 0 0 1.8070 1.2545 7.2885 O 0 0 0 0 0 0 3.1905 -0.4427 8.1767 C 0 0 0 0 0 0 3.2174 -0.1870 9.5203 C 0 0 0 0 0 0 4.0570 -1.1751 10.1071 C 0 0 0 0 0 0 4.4848 -1.9645 9.0777 C 0 0 0 0 0 0 3.9683 -1.5316 7.8940 O 0 0 0 0 0 0 1.1743 2.6952 -6.4923 H 0 0 0 0 0 0 0.3410 1.1289 -6.4842 H 0 0 0 0 0 0 -0.2712 2.4524 -7.4677 H 0 0 0 0 0 0 -2.0959 3.6454 -6.6318 H 0 0 0 0 0 0 -3.5432 4.4084 -4.7786 H 0 0 0 0 0 0 -2.9757 3.8825 -2.4538 H 0 0 0 0 0 0 0.7009 0.5779 -3.3377 H 0 0 0 0 0 0 1.6413 1.4786 -4.5215 H 0 0 0 0 0 0 1.5339 2.0714 -2.8855 H 0 0 0 0 0 0 -0.0813 1.7348 -1.5208 H 0 0 0 0 0 0 -0.2211 3.1855 1.4941 H 0 0 0 0 0 0 -1.2969 1.8117 1.3225 H 0 0 0 0 0 0 4.6950 -0.4631 4.3962 H 0 0 0 0 0 0 4.6818 -0.6520 2.7145 H 0 0 0 0 0 0 3.2611 -1.0890 5.8325 H 0 0 0 0 0 0 2.6903 0.6184 10.0122 H 0 0 0 0 0 0 4.3144 -1.2932 11.1501 H 0 0 0 0 0 0 5.1269 -2.8321 9.0155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02712492 > -175.409 > 0.000138213 > 1 > ZINC02712492-863 $$$$ ZINC02712493 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0085 4.1377 -4.9245 C 0 0 0 0 0 0 -2.7385 3.3838 -4.5879 C 0 0 0 0 0 0 -1.9062 2.9010 -5.6155 C 0 0 0 0 0 0 -0.7270 2.2042 -5.2956 C 0 0 0 0 0 0 -0.3719 1.9786 -3.9492 C 0 0 0 0 0 0 -1.2104 2.4504 -2.9086 C 0 0 0 0 0 0 -2.3899 3.1603 -3.2409 C 0 0 0 0 0 0 -0.7998 2.2136 -1.5677 N 0 0 0 0 0 0 -1.4952 2.2618 -0.4182 C 0 0 0 0 0 0 -2.6864 2.5494 -0.3318 O 0 0 0 0 0 0 -0.7231 1.9235 0.8543 C 0 0 0 0 0 0 0.9297 1.2002 0.5699 S 0 0 0 0 0 0 1.4280 0.8112 2.2303 C 0 0 0 0 0 0 0.7250 1.3401 3.2198 N 0 0 0 0 0 0 0.9123 1.6428 6.2564 H 0 0 0 0 0 0 1.1147 1.0471 4.4669 C 0 0 0 0 0 0 0.3621 1.5540 5.4781 O 0 0 0 0 0 0 2.2363 0.2167 4.7049 C 0 0 0 0 0 0 2.8874 -0.2662 3.5608 C 0 0 0 0 0 0 2.4924 0.0257 2.3256 N 0 0 0 0 0 0 3.9583 -1.0608 3.6542 N 0 0 0 0 0 0 2.6891 -0.2324 5.9778 N 0 0 0 0 0 0 2.7149 0.4321 7.1368 C 0 0 0 0 0 0 2.2333 1.5542 7.2811 O 0 0 0 0 0 0 3.3549 -0.2818 8.2581 C 0 0 0 0 0 0 3.5142 0.0787 9.5682 C 0 0 0 0 0 0 4.2057 -0.9902 10.2044 C 0 0 0 0 0 0 4.4209 -1.9285 9.2353 C 0 0 0 0 0 0 3.9110 -1.5125 8.0426 O 0 0 0 0 0 0 0.9091 1.2214 -3.6398 C 0 0 0 0 0 0 -4.8642 3.4628 -4.8940 H 0 0 0 0 0 0 -4.1806 4.9420 -4.2085 H 0 0 0 0 0 0 -3.9531 4.5794 -5.9197 H 0 0 0 0 0 0 -2.1664 3.0640 -6.6514 H 0 0 0 0 0 0 -0.0964 1.8427 -6.0947 H 0 0 0 0 0 0 -3.0408 3.5499 -2.4730 H 0 0 0 0 0 0 0.1500 1.8946 -1.4493 H 0 0 0 0 0 0 -0.6225 2.8324 1.4480 H 0 0 0 0 0 0 -1.3201 1.2242 1.4408 H 0 0 0 0 0 0 4.5806 -0.8929 4.4275 H 0 0 0 0 0 0 4.4252 -1.2181 2.7736 H 0 0 0 0 0 0 3.1563 -1.1286 5.9862 H 0 0 0 0 0 0 3.1688 1.0045 10.0063 H 0 0 0 0 0 0 4.5065 -1.0632 11.2399 H 0 0 0 0 0 0 4.8966 -2.8993 9.2246 H 0 0 0 0 0 0 0.6941 0.3353 -3.0415 H 0 0 0 0 0 0 1.4079 0.8933 -4.5520 H 0 0 0 0 0 0 1.6039 1.8555 -3.0885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02712493 > -175.403 > 0.000106046 > 1 > ZINC02712493-864 $$$$ ZINC02712494 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.9438 -0.2937 -0.3813 C 0 0 0 0 0 0 2.4728 0.0529 -0.4812 C 0 0 0 0 0 0 1.5056 -0.9692 -0.5158 C 0 0 0 0 0 0 0.1386 -0.6477 -0.6051 C 0 0 0 0 0 0 -0.2809 0.7036 -0.6525 C 0 0 0 0 0 0 0.6956 1.7303 -0.6247 C 0 0 0 0 0 0 2.0643 1.3995 -0.5358 C 0 0 0 0 0 0 0.2925 3.1947 -0.6822 C 0 0 0 0 0 0 -1.6455 1.0890 -0.7619 N 0 0 0 0 0 0 -2.7724 0.3960 -0.5233 C 0 0 0 0 0 0 -2.8091 -0.7745 -0.1525 O 0 0 0 0 0 0 -4.0853 1.1467 -0.7307 C 0 0 0 0 0 0 -3.9008 2.9486 -0.9653 S 0 0 0 0 0 0 -5.5994 3.4674 -1.0144 C 0 0 0 0 0 0 -6.5219 2.5289 -1.1605 N 0 0 0 0 0 0 -9.5198 2.3317 -1.7270 H 0 0 0 0 0 0 -7.7979 2.9321 -1.2045 C 0 0 0 0 0 0 -8.7431 1.9615 -1.3074 O 0 0 0 0 0 0 -8.1335 4.3041 -1.1092 C 0 0 0 0 0 0 -7.0519 5.1845 -0.9639 C 0 0 0 0 0 0 -5.7877 4.7767 -0.9169 N 0 0 0 0 0 0 -7.2391 6.5042 -0.8621 N 0 0 0 0 0 0 -9.4510 4.8410 -1.0562 N 0 0 0 0 0 0 -10.5430 4.4396 -1.7133 C 0 0 0 0 0 0 -10.5727 3.4337 -2.4199 O 0 0 0 0 0 0 -11.7380 5.2839 -1.5242 C 0 0 0 0 0 0 -13.0114 5.1452 -2.0046 C 0 0 0 0 0 0 -13.7576 6.2507 -1.5082 C 0 0 0 0 0 0 -12.8847 6.9879 -0.7595 C 0 0 0 0 0 0 -11.6490 6.4147 -0.7599 O 0 0 0 0 0 0 4.1462 -1.2678 -0.8273 H 0 0 0 0 0 0 4.5540 0.4463 -0.8997 H 0 0 0 0 0 0 4.2521 -0.3235 0.6640 H 0 0 0 0 0 0 1.8039 -2.0067 -0.4761 H 0 0 0 0 0 0 -0.5706 -1.4603 -0.6427 H 0 0 0 0 0 0 2.8082 2.1825 -0.5083 H 0 0 0 0 0 0 -0.3813 3.4379 0.1401 H 0 0 0 0 0 0 1.1602 3.8502 -0.6056 H 0 0 0 0 0 0 -0.2109 3.4154 -1.6238 H 0 0 0 0 0 0 -1.8110 2.0562 -0.9966 H 0 0 0 0 0 0 -4.5931 0.7197 -1.5959 H 0 0 0 0 0 0 -4.7233 0.9652 0.1349 H 0 0 0 0 0 0 -8.0049 6.8945 -1.3861 H 0 0 0 0 0 0 -6.3859 7.0405 -0.9139 H 0 0 0 0 0 0 -9.5519 5.7065 -0.5440 H 0 0 0 0 0 0 -13.3545 4.3386 -2.6372 H 0 0 0 0 0 0 -14.8008 6.4770 -1.6770 H 0 0 0 0 0 0 -12.9737 7.9009 -0.1873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02712494 > -176.986 > 9.74581e-05 > 1 > ZINC02712494-865 $$$$ ZINC02712495 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.3047 0.5331 0.5896 C 0 0 0 0 0 0 3.2560 1.6135 0.4236 C 0 0 0 0 0 0 3.6469 2.9473 0.1939 C 0 0 0 0 0 0 2.6717 3.9533 0.0461 C 0 0 0 0 0 0 1.3030 3.6236 0.1225 C 0 0 0 0 0 0 0.8994 2.2851 0.3462 C 0 0 0 0 0 0 1.8866 1.2889 0.5041 C 0 0 0 0 0 0 -0.4566 1.8724 0.4536 N 0 0 0 0 0 0 -1.5911 2.5118 0.1178 C 0 0 0 0 0 0 -1.6404 3.6352 -0.3768 O 0 0 0 0 0 0 -2.8966 1.7625 0.3725 C 0 0 0 0 0 0 -2.6905 0.0168 0.8667 S 0 0 0 0 0 0 -4.3806 -0.5283 0.9336 C 0 0 0 0 0 0 -5.3254 0.3981 0.8841 N 0 0 0 0 0 0 -8.3484 0.6114 1.2879 H 0 0 0 0 0 0 -6.5947 -0.0239 0.9429 C 0 0 0 0 0 0 -7.5606 0.9267 0.8448 O 0 0 0 0 0 0 -6.9013 -1.4006 1.0633 C 0 0 0 0 0 0 -5.7989 -2.2658 1.1098 C 0 0 0 0 0 0 -4.5414 -1.8400 1.0467 N 0 0 0 0 0 0 -5.9579 -3.5884 1.2208 N 0 0 0 0 0 0 -8.2055 -1.9716 1.0470 N 0 0 0 0 0 0 -9.3326 -1.4944 1.5829 C 0 0 0 0 0 0 -9.4119 -0.3863 2.1099 O 0 0 0 0 0 0 -10.5026 -2.3882 1.4886 C 0 0 0 0 0 0 -11.7983 -2.2039 1.8871 C 0 0 0 0 0 0 -12.5017 -3.3948 1.5520 C 0 0 0 0 0 0 -11.5833 -4.2237 0.9728 C 0 0 0 0 0 0 -10.3594 -3.6274 0.9278 O 0 0 0 0 0 0 3.0899 5.3883 -0.1999 C 0 0 0 0 0 0 4.5682 0.4236 1.6418 H 0 0 0 0 0 0 3.9372 -0.4263 0.2246 H 0 0 0 0 0 0 5.2093 0.7792 0.0326 H 0 0 0 0 0 0 4.6959 3.2001 0.1330 H 0 0 0 0 0 0 0.5779 4.4156 0.0130 H 0 0 0 0 0 0 1.5963 0.2639 0.6835 H 0 0 0 0 0 0 -0.6109 0.9342 0.7934 H 0 0 0 0 0 0 -3.4516 2.2931 1.1466 H 0 0 0 0 0 0 -3.4977 1.8054 -0.5364 H 0 0 0 0 0 0 -6.7374 -3.9053 1.7734 H 0 0 0 0 0 0 -5.0978 -4.0866 1.3946 H 0 0 0 0 0 0 -8.2678 -2.9124 0.6827 H 0 0 0 0 0 0 -12.1835 -1.3125 2.3618 H 0 0 0 0 0 0 -13.5471 -3.6162 1.7136 H 0 0 0 0 0 0 -11.6304 -5.2209 0.5576 H 0 0 0 0 0 0 2.3949 6.0808 0.2762 H 0 0 0 0 0 0 4.0850 5.5820 0.2012 H 0 0 0 0 0 0 3.1026 5.5968 -1.2698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02712495 > -171.659 > 9.24752e-05 > 1 > ZINC02712495-866 $$$$ ZINC02712496 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.1689 4.4805 0.9454 C 0 0 0 0 0 0 0.9338 3.6419 0.6906 C 0 0 0 0 0 0 -0.3357 4.1209 1.0645 C 0 0 0 0 0 0 -1.4890 3.3462 0.8264 C 0 0 0 0 0 0 -1.3734 2.0823 0.1974 C 0 0 0 0 0 0 -0.0900 1.5832 -0.1505 C 0 0 0 0 0 0 1.0522 2.3745 0.0894 C 0 0 0 0 0 0 0.1013 0.2054 -0.7623 C 0 0 0 0 0 0 -2.5535 1.3213 0.0060 N 0 0 0 0 0 0 -3.0958 0.9588 -1.1671 C 0 0 0 0 0 0 -2.5417 1.1028 -2.2545 O 0 0 0 0 0 0 -4.4718 0.3039 -1.1142 C 0 0 0 0 0 0 -5.3687 0.5655 0.4514 S 0 0 0 0 0 0 -6.9631 -0.1038 0.0464 C 0 0 0 0 0 0 -7.9477 0.2708 0.8449 N 0 0 0 0 0 0 -10.8631 -0.4674 1.3889 H 0 0 0 0 0 0 -9.1658 -0.2173 0.5808 C 0 0 0 0 0 0 -10.1841 0.2068 1.3746 O 0 0 0 0 0 0 -9.3768 -1.1043 -0.5025 C 0 0 0 0 0 0 -8.2396 -1.4197 -1.2592 C 0 0 0 0 0 0 -7.0329 -0.9276 -0.9938 N 0 0 0 0 0 0 -8.3100 -2.2452 -2.3085 N 0 0 0 0 0 0 -10.6352 -1.6148 -0.9303 N 0 0 0 0 0 0 -11.6742 -2.0024 -0.1849 C 0 0 0 0 0 0 -11.7139 -1.8696 1.0369 O 0 0 0 0 0 0 -12.7988 -2.5964 -0.9326 C 0 0 0 0 0 0 -14.0138 -3.0527 -0.4997 C 0 0 0 0 0 0 -14.7065 -3.5232 -1.6504 C 0 0 0 0 0 0 -13.8632 -3.3216 -2.7058 C 0 0 0 0 0 0 -12.6953 -2.7596 -2.2865 O 0 0 0 0 0 0 -2.8463 3.8934 1.2370 C 0 0 0 0 0 0 2.5842 4.2496 1.9265 H 0 0 0 0 0 0 2.9333 4.2852 0.1928 H 0 0 0 0 0 0 1.9310 5.5441 0.9133 H 0 0 0 0 0 0 -0.4237 5.0896 1.5345 H 0 0 0 0 0 0 2.0289 2.0028 -0.1843 H 0 0 0 0 0 0 -0.5810 -0.5209 -0.3215 H 0 0 0 0 0 0 -0.0775 0.2434 -1.8369 H 0 0 0 0 0 0 1.1162 -0.1583 -0.6023 H 0 0 0 0 0 0 -3.1729 1.2378 0.7986 H 0 0 0 0 0 0 -5.0698 0.7027 -1.9344 H 0 0 0 0 0 0 -4.3555 -0.7653 -1.2915 H 0 0 0 0 0 0 -8.9876 -2.9883 -2.2606 H 0 0 0 0 0 0 -7.4151 -2.5216 -2.6832 H 0 0 0 0 0 0 -10.7154 -1.8180 -1.9170 H 0 0 0 0 0 0 -14.3537 -3.0430 0.5263 H 0 0 0 0 0 0 -15.6967 -3.9538 -1.6994 H 0 0 0 0 0 0 -13.9333 -3.5109 -3.7680 H 0 0 0 0 0 0 -3.5115 3.9444 0.3744 H 0 0 0 0 0 0 -3.3045 3.2534 1.9912 H 0 0 0 0 0 0 -2.7632 4.8973 1.6535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02712496 > -177.233 > 8.42268e-05 > 1 > ZINC02712496-867 $$$$ ZINC02712500 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7016 -0.6214 0.4443 C 0 0 0 0 0 0 -0.0579 0.6828 0.1795 C 0 0 0 0 0 0 -0.4007 1.4103 1.4649 C 0 0 0 0 0 0 -1.6120 1.1407 2.1320 C 0 0 0 0 0 0 -1.9269 1.8150 3.3273 C 0 0 0 0 0 0 -1.0401 2.7697 3.8693 C 0 0 0 0 0 0 0.1811 3.0288 3.2013 C 0 0 0 0 0 0 0.4952 2.3537 2.0060 C 0 0 0 0 0 0 -1.4273 3.3944 5.0859 N 0 0 0 0 0 0 -0.9344 4.4853 5.6989 C 0 0 0 0 0 0 -0.0076 5.1681 5.2704 O 0 0 0 0 0 0 -1.5970 4.8863 7.0146 C 0 0 0 0 0 0 -3.1154 3.9560 7.4182 S 0 0 0 0 0 0 -3.6450 4.7797 8.9012 C 0 0 0 0 0 0 -2.7906 5.6099 9.4790 N 0 0 0 0 0 0 -2.5187 7.1595 12.1005 H 0 0 0 0 0 0 -3.1978 6.2190 10.5997 C 0 0 0 0 0 0 -2.3350 7.1049 11.1626 O 0 0 0 0 0 0 -4.4826 5.9709 11.1397 C 0 0 0 0 0 0 -5.2767 5.0638 10.4237 C 0 0 0 0 0 0 -4.8673 4.4661 9.3094 N 0 0 0 0 0 0 -6.5102 4.7481 10.8311 N 0 0 0 0 0 0 -5.0549 6.6213 12.2696 N 0 0 0 0 0 0 -4.4598 7.0028 13.4034 C 0 0 0 0 0 0 -3.2470 6.9210 13.5887 O 0 0 0 0 0 0 -5.3612 7.5531 14.4336 C 0 0 0 0 0 0 -5.0893 8.0680 15.6716 C 0 0 0 0 0 0 -6.3378 8.4502 16.2378 C 0 0 0 0 0 0 -7.2851 8.1397 15.3040 C 0 0 0 0 0 0 -6.7081 7.5902 14.1992 O 0 0 0 0 0 0 0.9406 -1.1305 -0.4895 H 0 0 0 0 0 0 1.6378 -0.4303 0.9696 H 0 0 0 0 0 0 0.1098 -1.3037 1.0551 H 0 0 0 0 0 0 0.5383 1.3383 -0.4568 H 0 0 0 0 0 0 -0.9754 0.4747 -0.3724 H 0 0 0 0 0 0 -2.3032 0.4141 1.7302 H 0 0 0 0 0 0 -2.8612 1.5930 3.8217 H 0 0 0 0 0 0 0.8989 3.7359 3.5881 H 0 0 0 0 0 0 1.4315 2.5632 1.5095 H 0 0 0 0 0 0 -2.2265 2.9965 5.5577 H 0 0 0 0 0 0 -0.8711 4.7576 7.8179 H 0 0 0 0 0 0 -1.8343 5.9497 6.9673 H 0 0 0 0 0 0 -6.6632 4.7140 11.8255 H 0 0 0 0 0 0 -6.9204 3.9790 10.3226 H 0 0 0 0 0 0 -6.0622 6.7047 12.2640 H 0 0 0 0 0 0 -4.1041 8.1553 16.1077 H 0 0 0 0 0 0 -6.5192 8.8965 17.2053 H 0 0 0 0 0 0 -8.3611 8.2389 15.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC02712500 > -174.009 > 0.00014582 > 1 > ZINC02712500-868 $$$$ ZINC02712501 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.8884 14.1632 2.9343 C 0 0 0 0 0 0 6.0470 13.7747 1.7130 C 0 0 0 0 0 0 5.5417 12.3262 1.7836 C 0 0 0 0 0 0 4.6986 11.9344 0.5618 C 0 0 0 0 0 0 4.2071 10.5023 0.6468 C 0 0 0 0 0 0 2.9720 10.2119 1.2597 C 0 0 0 0 0 0 2.5145 8.8828 1.3433 C 0 0 0 0 0 0 3.2888 7.8249 0.8085 C 0 0 0 0 0 0 4.5299 8.1225 0.2063 C 0 0 0 0 0 0 4.9864 9.4519 0.1230 C 0 0 0 0 0 0 2.9088 6.4564 0.8642 N 0 0 0 0 0 0 1.7184 5.8947 1.1402 C 0 0 0 0 0 0 0.6945 6.5211 1.4012 O 0 0 0 0 0 0 1.6611 4.3693 1.1124 C 0 0 0 0 0 0 3.1666 3.5614 0.4684 S 0 0 0 0 0 0 2.6730 1.8542 0.4679 C 0 0 0 0 0 0 1.5576 1.5391 1.1081 N 0 0 0 0 0 0 0.0710 -0.9720 2.0204 H 0 0 0 0 0 0 1.1997 0.2488 1.1072 C 0 0 0 0 0 0 0.0305 -0.0621 1.7255 O 0 0 0 0 0 0 1.9915 -0.7279 0.4566 C 0 0 0 0 0 0 3.1481 -0.2488 -0.1749 C 0 0 0 0 0 0 3.4949 1.0343 -0.1734 N 0 0 0 0 0 0 3.9768 -1.0724 -0.8245 N 0 0 0 0 0 0 1.6689 -2.1073 0.3150 N 0 0 0 0 0 0 1.0758 -2.9206 1.1937 C 0 0 0 0 0 0 0.6191 -2.5341 2.2679 O 0 0 0 0 0 0 0.9867 -4.3347 0.7827 C 0 0 0 0 0 0 0.4166 -5.4095 1.4082 C 0 0 0 0 0 0 0.6262 -6.5334 0.5606 C 0 0 0 0 0 0 1.3118 -6.0642 -0.5236 C 0 0 0 0 0 0 1.5419 -4.7269 -0.4041 O 0 0 0 0 0 0 7.2327 15.1950 2.8577 H 0 0 0 0 0 0 6.3120 14.0741 3.8558 H 0 0 0 0 0 0 7.7686 13.5262 3.0270 H 0 0 0 0 0 0 6.6414 13.9125 0.8087 H 0 0 0 0 0 0 5.1985 14.4554 1.6304 H 0 0 0 0 0 0 4.9484 12.1905 2.6891 H 0 0 0 0 0 0 6.3912 11.6470 1.8686 H 0 0 0 0 0 0 5.2806 12.0578 -0.3525 H 0 0 0 0 0 0 3.8396 12.6004 0.4686 H 0 0 0 0 0 0 2.3688 11.0069 1.6734 H 0 0 0 0 0 0 1.5683 8.7017 1.8301 H 0 0 0 0 0 0 5.1435 7.3329 -0.2021 H 0 0 0 0 0 0 5.9383 9.6618 -0.3428 H 0 0 0 0 0 0 3.6211 5.7846 0.6173 H 0 0 0 0 0 0 0.8089 4.0706 0.5010 H 0 0 0 0 0 0 1.4665 4.0144 2.1248 H 0 0 0 0 0 0 4.0840 -1.9983 -0.4444 H 0 0 0 0 0 0 4.8429 -0.6372 -1.1050 H 0 0 0 0 0 0 2.0358 -2.5610 -0.5104 H 0 0 0 0 0 0 -0.0899 -5.3788 2.3626 H 0 0 0 0 0 0 0.3140 -7.5553 0.7235 H 0 0 0 0 0 0 1.6944 -6.5232 -1.4247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 M END > ZINC02712501 > -171.284 > 0.00013976 > 1 > ZINC02712501-869 $$$$ ZINC02712513 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.6660 1.4597 -0.1340 C 0 0 0 0 0 0 1.2004 1.8083 -0.3159 C 0 0 0 0 0 0 0.7197 3.0643 0.1071 C 0 0 0 0 0 0 -0.6383 3.3972 -0.0569 C 0 0 0 0 0 0 -1.5373 2.4787 -0.6383 C 0 0 0 0 0 0 -1.0492 1.2218 -1.0712 C 0 0 0 0 0 0 0.3093 0.8863 -0.9093 C 0 0 0 0 0 0 0.8666 -0.6576 -1.4499 Cl 0 0 0 0 0 0 -2.8890 2.8975 -0.7811 N 0 0 0 0 0 0 -3.9976 2.1750 -1.0210 C 0 0 0 0 0 0 -4.0148 0.9547 -1.1571 O 0 0 0 0 0 0 -5.3104 2.9481 -1.1156 C 0 0 0 0 0 0 -5.1971 4.7015 -0.6194 S 0 0 0 0 0 0 -6.8984 5.2038 -0.7264 C 0 0 0 0 0 0 -7.7400 4.3864 -1.3399 N 0 0 0 0 0 0 -10.6166 4.4145 -2.3753 H 0 0 0 0 0 0 -9.0178 4.7783 -1.4213 C 0 0 0 0 0 0 -9.8860 3.9151 -2.0104 O 0 0 0 0 0 0 -9.4368 6.0180 -0.8813 C 0 0 0 0 0 0 -8.4345 6.7815 -0.2659 C 0 0 0 0 0 0 -7.1686 6.3841 -0.1852 N 0 0 0 0 0 0 -8.7049 7.9700 0.2831 N 0 0 0 0 0 0 -10.7762 6.4981 -0.8309 N 0 0 0 0 0 0 -11.7440 6.3690 -1.7431 C 0 0 0 0 0 0 -11.6217 5.6958 -2.7646 O 0 0 0 0 0 0 -12.9975 7.0844 -1.4371 C 0 0 0 0 0 0 -14.1832 7.1341 -2.1177 C 0 0 0 0 0 0 -15.0493 7.9781 -1.3674 C 0 0 0 0 0 0 -14.3290 8.3855 -0.2807 C 0 0 0 0 0 0 -13.0758 7.8522 -0.3080 O 0 0 0 0 0 0 2.7686 0.5708 0.4893 H 0 0 0 0 0 0 3.1291 1.2562 -1.0999 H 0 0 0 0 0 0 3.2165 2.2716 0.3413 H 0 0 0 0 0 0 1.3900 3.7802 0.5600 H 0 0 0 0 0 0 -0.9834 4.3658 0.2754 H 0 0 0 0 0 0 -1.6957 0.4954 -1.5392 H 0 0 0 0 0 0 -3.0752 3.8793 -0.6326 H 0 0 0 0 0 0 -5.6729 2.8861 -2.1421 H 0 0 0 0 0 0 -6.0480 2.4481 -0.4868 H 0 0 0 0 0 0 -9.4121 8.5269 -0.1677 H 0 0 0 0 0 0 -7.8832 8.4872 0.5578 H 0 0 0 0 0 0 -10.9933 7.1129 -0.0585 H 0 0 0 0 0 0 -14.3919 6.6189 -3.0447 H 0 0 0 0 0 0 -16.0701 8.2516 -1.5941 H 0 0 0 0 0 0 -14.5452 9.0222 0.5659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 M END > ZINC02712513 > -171 > 7.09672e-05 > 1 > ZINC02712513-870 $$$$ ZINC02712515 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.0832 2.4228 2.6394 C 0 0 0 0 0 0 2.0042 2.9844 1.3369 O 0 0 0 0 0 0 0.9517 2.6083 0.5253 C 0 0 0 0 0 0 -0.0452 1.6760 0.9070 C 0 0 0 0 0 0 -1.0850 1.3420 0.0193 C 0 0 0 0 0 0 -1.1405 1.9308 -1.2558 C 0 0 0 0 0 0 -0.1571 2.8578 -1.6461 C 0 0 0 0 0 0 0.8893 3.2028 -0.7559 C 0 0 0 0 0 0 1.9300 4.1220 -1.0567 N 0 0 0 0 0 0 2.1002 4.9424 -2.1071 C 0 0 0 0 0 0 1.3333 5.0151 -3.0632 O 0 0 0 0 0 0 3.3517 5.8189 -2.0986 C 0 0 0 0 0 0 3.9892 6.2176 -0.4401 S 0 0 0 0 0 0 5.4373 7.2081 -0.8839 C 0 0 0 0 0 0 6.0999 7.6410 0.2645 N 0 0 0 0 0 0 5.7508 7.3750 1.1694 H 0 0 0 0 0 0 7.2268 8.3786 0.2538 C 0 0 0 0 0 0 7.8043 8.6372 1.3081 O 0 0 0 0 0 0 7.6862 8.7685 -1.0914 C 0 0 0 0 0 0 7.0214 8.3046 -2.1752 C 0 0 0 0 0 0 5.8816 7.5131 -2.0645 N 0 0 0 0 0 0 7.3552 8.5679 -3.4871 N 0 0 0 0 0 0 8.8351 9.5378 -1.2546 N 0 0 0 0 0 0 9.0275 10.7603 -0.7429 C 0 0 0 0 0 0 8.1692 11.3995 -0.1351 O 0 0 0 0 0 0 10.3592 11.3394 -1.0072 C 0 0 0 0 0 0 10.8963 12.5403 -0.6318 C 0 0 0 0 0 0 12.2161 12.5823 -1.1626 C 0 0 0 0 0 0 12.3912 11.4020 -1.8272 C 0 0 0 0 0 0 11.2696 10.6333 -1.7452 O 0 0 0 0 0 0 -2.4143 1.5114 -2.3401 Cl 0 0 0 0 0 0 2.9566 2.8253 3.1525 H 0 0 0 0 0 0 1.2059 2.6750 3.2368 H 0 0 0 0 0 0 2.1957 1.3385 2.6005 H 0 0 0 0 0 0 -0.0366 1.2002 1.8752 H 0 0 0 0 0 0 -1.8426 0.6306 0.3141 H 0 0 0 0 0 0 -0.2303 3.2843 -2.6342 H 0 0 0 0 0 0 2.6245 4.1970 -0.3265 H 0 0 0 0 0 0 4.1300 5.3127 -2.6701 H 0 0 0 0 0 0 3.1309 6.7501 -2.6219 H 0 0 0 0 0 0 7.8841 9.4017 -3.6978 H 0 0 0 0 0 0 6.6860 8.3183 -4.2013 H 0 0 0 0 0 0 9.5709 9.1478 -1.8191 H 0 0 0 0 0 0 10.3876 13.2897 -0.0419 H 0 0 0 0 0 0 12.9443 13.3751 -1.0681 H 0 0 0 0 0 0 13.2106 10.9698 -2.3844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712515 > -55.972 > 8.32507e-05 > 1 > ZINC02712515-871 $$$$ ZINC02712517 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.8859 6.9989 3.4058 C 0 0 0 0 0 0 4.5510 6.6698 2.0652 O 0 0 0 0 0 0 4.7430 7.6295 1.0897 C 0 0 0 0 0 0 5.2651 8.9222 1.3452 C 0 0 0 0 0 0 5.4334 9.8441 0.2951 C 0 0 0 0 0 0 5.0847 9.4859 -1.0190 C 0 0 0 0 0 0 4.5654 8.2059 -1.2857 C 0 0 0 0 0 0 4.3901 7.2758 -0.2327 C 0 0 0 0 0 0 3.8789 5.9622 -0.3995 N 0 0 0 0 0 0 3.3670 5.3472 -1.4788 C 0 0 0 0 0 0 3.2724 5.8534 -2.5940 O 0 0 0 0 0 0 2.9002 3.9071 -1.2801 C 0 0 0 0 0 0 2.1463 3.5859 0.3447 S 0 0 0 0 0 0 1.8080 1.8146 0.1966 C 0 0 0 0 0 0 1.1955 1.3395 1.3561 N 0 0 0 0 0 0 0.9860 1.9787 2.1038 H 0 0 0 0 0 0 0.8133 0.0611 1.5391 C 0 0 0 0 0 0 0.1984 -0.2600 2.5546 O 0 0 0 0 0 0 1.1519 -0.8410 0.4240 C 0 0 0 0 0 0 1.7235 -0.3270 -0.6900 C 0 0 0 0 0 0 2.0566 1.0202 -0.7992 N 0 0 0 0 0 0 2.0668 -1.0483 -1.8141 N 0 0 0 0 0 0 0.8181 -2.1914 0.4782 N 0 0 0 0 0 0 1.2438 -3.0558 1.4081 C 0 0 0 0 0 0 2.0653 -2.7823 2.2829 O 0 0 0 0 0 0 0.6919 -4.4192 1.2852 C 0 0 0 0 0 0 0.8928 -5.5318 2.0555 C 0 0 0 0 0 0 0.1139 -6.5745 1.4795 C 0 0 0 0 0 0 -0.5077 -6.0236 0.3952 C 0 0 0 0 0 0 -0.1653 -4.7122 0.2599 O 0 0 0 0 0 0 4.2946 7.8403 3.7697 H 0 0 0 0 0 0 4.6739 6.1454 4.0496 H 0 0 0 0 0 0 5.9470 7.2311 3.5064 H 0 0 0 0 0 0 5.5459 9.2335 2.3393 H 0 0 0 0 0 0 5.8321 10.8277 0.4978 H 0 0 0 0 0 0 5.2150 10.1917 -1.8267 H 0 0 0 0 0 0 4.3126 7.9646 -2.3065 H 0 0 0 0 0 0 3.8657 5.4290 0.4582 H 0 0 0 0 0 0 3.7555 3.2453 -1.4179 H 0 0 0 0 0 0 2.1776 3.6569 -2.0579 H 0 0 0 0 0 0 2.2293 -2.0413 -1.7322 H 0 0 0 0 0 0 2.6338 -0.5939 -2.5155 H 0 0 0 0 0 0 0.2188 -2.5448 -0.2485 H 0 0 0 0 0 0 1.5269 -5.5745 2.9298 H 0 0 0 0 0 0 0.0197 -7.5965 1.8176 H 0 0 0 0 0 0 -1.1923 -6.4040 -0.3500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712517 > -54.3211 > 0.000112868 > 1 > ZINC02712517-872 $$$$ ZINC02712518 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2256 0.2667 -2.4604 C 0 0 0 0 0 0 0.3340 1.6274 -2.0682 O 0 0 0 0 0 0 0.1996 1.9308 -0.7308 C 0 0 0 0 0 0 -0.0291 0.9720 0.2858 C 0 0 0 0 0 0 -0.1478 1.3783 1.6281 C 0 0 0 0 0 0 -0.0445 2.7387 1.9723 C 0 0 0 0 0 0 0.1730 3.7111 0.9678 C 0 0 0 0 0 0 0.3012 3.2903 -0.3735 C 0 0 0 0 0 0 0.3064 5.1034 1.2274 N 0 0 0 0 0 0 -0.0472 5.8143 2.3140 C 0 0 0 0 0 0 -0.5676 5.3386 3.3196 O 0 0 0 0 0 0 0.2397 7.3137 2.2724 C 0 0 0 0 0 0 0.0805 8.0621 0.6210 S 0 0 0 0 0 0 0.5183 9.7761 1.0046 C 0 0 0 0 0 0 0.4394 10.5663 -0.1420 N 0 0 0 0 0 0 0.1417 10.1548 -1.0101 H 0 0 0 0 0 0 0.6972 11.8881 -0.1675 C 0 0 0 0 0 0 0.5181 12.5318 -1.1998 O 0 0 0 0 0 0 1.1416 12.4466 1.1218 C 0 0 0 0 0 0 1.1780 11.6440 2.2110 C 0 0 0 0 0 0 0.8632 10.2895 2.1455 N 0 0 0 0 0 0 1.5465 12.0396 3.4796 N 0 0 0 0 0 0 1.4459 13.7998 1.2404 N 0 0 0 0 0 0 2.3964 14.4409 0.5486 C 0 0 0 0 0 0 3.1880 13.8882 -0.2149 O 0 0 0 0 0 0 2.4772 15.8921 0.8052 C 0 0 0 0 0 0 3.3034 16.8439 0.2732 C 0 0 0 0 0 0 2.9474 18.0808 0.8806 C 0 0 0 0 0 0 1.9277 17.7956 1.7435 C 0 0 0 0 0 0 1.6296 16.4668 1.7126 O 0 0 0 0 0 0 0.3485 0.1929 -3.5409 H 0 0 0 0 0 0 1.0018 -0.3445 -1.9981 H 0 0 0 0 0 0 -0.7543 -0.1431 -2.2116 H 0 0 0 0 0 0 -0.1145 -0.0807 0.0641 H 0 0 0 0 0 0 -0.3172 0.6429 2.4009 H 0 0 0 0 0 0 -0.1293 3.0080 3.0145 H 0 0 0 0 0 0 0.4752 4.0131 -1.1568 H 0 0 0 0 0 0 0.6611 5.6566 0.4629 H 0 0 0 0 0 0 -0.4422 7.8227 2.9549 H 0 0 0 0 0 0 1.2486 7.4833 2.6494 H 0 0 0 0 0 0 2.1324 12.8542 3.5921 H 0 0 0 0 0 0 1.6944 11.3251 4.1777 H 0 0 0 0 0 0 0.9148 14.3326 1.9084 H 0 0 0 0 0 0 4.0679 16.6574 -0.4677 H 0 0 0 0 0 0 3.3816 19.0549 0.7063 H 0 0 0 0 0 0 1.3304 18.3898 2.4207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712518 > -44.9274 > 0.000147405 > 1 > ZINC02712518-873 $$$$ ZINC02712519 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.6603 3.9985 1.3866 C 0 0 0 0 0 0 1.2844 3.5187 0.1042 O 0 0 0 0 0 0 1.3737 2.1654 -0.1363 C 0 0 0 0 0 0 0.9813 1.7167 -1.4116 C 0 0 0 0 0 0 1.0378 0.3511 -1.7493 C 0 0 0 0 0 0 1.4869 -0.5993 -0.8027 C 0 0 0 0 0 0 1.8914 -0.1519 0.4722 C 0 0 0 0 0 0 1.8334 1.2148 0.8072 C 0 0 0 0 0 0 1.5928 -1.9919 -1.0675 N 0 0 0 0 0 0 1.0126 -2.7288 -2.0328 C 0 0 0 0 0 0 0.2550 -2.2826 -2.8902 O 0 0 0 0 0 0 1.3434 -4.2195 -2.0451 C 0 0 0 0 0 0 1.5695 -4.9488 -0.3931 S 0 0 0 0 0 0 1.9727 -6.6533 -0.8499 C 0 0 0 0 0 0 2.1675 -7.4296 0.2924 N 0 0 0 0 0 0 2.0468 -7.0164 1.2013 H 0 0 0 0 0 0 2.4707 -8.7417 0.2712 C 0 0 0 0 0 0 2.5385 -9.3758 1.3225 O 0 0 0 0 0 0 2.6491 -9.3035 -1.0794 C 0 0 0 0 0 0 2.4240 -8.5157 -2.1566 C 0 0 0 0 0 0 2.0837 -7.1713 -2.0346 N 0 0 0 0 0 0 2.5268 -8.9169 -3.4720 N 0 0 0 0 0 0 2.9687 -10.6476 -1.2511 N 0 0 0 0 0 0 4.0666 -11.2471 -0.7733 C 0 0 0 0 0 0 4.9820 -10.6580 -0.1988 O 0 0 0 0 0 0 4.1426 -12.6981 -1.0324 C 0 0 0 0 0 0 5.0964 -13.6145 -0.6827 C 0 0 0 0 0 0 4.6637 -14.8706 -1.1930 C 0 0 0 0 0 0 3.4744 -14.6314 -1.8207 C 0 0 0 0 0 0 3.1426 -13.3130 -1.7351 O 0 0 0 0 0 0 1.5257 5.0796 1.4195 H 0 0 0 0 0 0 1.0395 3.5653 2.1720 H 0 0 0 0 0 0 2.7100 3.7906 1.5980 H 0 0 0 0 0 0 0.6334 2.4315 -2.1428 H 0 0 0 0 0 0 0.7366 0.0620 -2.7448 H 0 0 0 0 0 0 2.2460 -0.8539 1.2124 H 0 0 0 0 0 0 2.1482 1.5089 1.7963 H 0 0 0 0 0 0 2.1310 -2.5240 -0.4020 H 0 0 0 0 0 0 0.5436 -4.7553 -2.5583 H 0 0 0 0 0 0 2.2499 -4.3676 -2.6324 H 0 0 0 0 0 0 3.1013 -9.7146 -3.7025 H 0 0 0 0 0 0 2.4953 -8.2087 -4.1913 H 0 0 0 0 0 0 2.3274 -11.2068 -1.7879 H 0 0 0 0 0 0 5.9938 -13.3925 -0.1227 H 0 0 0 0 0 0 5.1593 -15.8272 -1.1093 H 0 0 0 0 0 0 2.7683 -15.2544 -2.3517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M END > ZINC02712519 > -49.6673 > 0.000148252 > 1 > ZINC02712519-874 $$$$ ZINC02712521 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.6759 1.8220 2.8832 C 0 0 0 0 0 0 -0.6013 0.9574 2.2218 C 0 0 0 0 0 0 -1.1322 0.4439 1.0094 O 0 0 0 0 0 0 -0.3398 -0.3907 0.2445 C 0 0 0 0 0 0 0.9915 -0.7443 0.5776 C 0 0 0 0 0 0 1.7324 -1.5999 -0.2592 C 0 0 0 0 0 0 1.1543 -2.1089 -1.4357 C 0 0 0 0 0 0 -0.1664 -1.7650 -1.7774 C 0 0 0 0 0 0 -0.9173 -0.9085 -0.9369 C 0 0 0 0 0 0 -2.2512 -0.4988 -1.1938 N 0 0 0 0 0 0 -3.1248 -0.8816 -2.1395 C 0 0 0 0 0 0 -2.8812 -1.6966 -3.0257 O 0 0 0 0 0 0 -4.5050 -0.2264 -2.1023 C 0 0 0 0 0 0 -5.0099 0.3980 -0.4672 S 0 0 0 0 0 0 -6.6248 1.1033 -0.8779 C 0 0 0 0 0 0 -7.2167 1.6539 0.2587 N 0 0 0 0 0 0 -6.7267 1.6254 1.1365 H 0 0 0 0 0 0 -8.4129 2.2728 0.2631 C 0 0 0 0 0 0 -8.8213 2.8179 1.2869 O 0 0 0 0 0 0 -9.1061 2.2665 -1.0376 C 0 0 0 0 0 0 -8.4803 1.7393 -2.1157 C 0 0 0 0 0 0 -7.2218 1.1507 -2.0293 N 0 0 0 0 0 0 -8.9987 1.6904 -3.3926 N 0 0 0 0 0 0 -10.3549 2.8655 -1.1803 N 0 0 0 0 0 0 -11.4568 2.5312 -0.4968 C 0 0 0 0 0 0 -11.5261 1.5827 0.2844 O 0 0 0 0 0 0 -12.6411 3.3629 -0.7866 C 0 0 0 0 0 0 -13.9081 3.3148 -0.2726 C 0 0 0 0 0 0 -14.6483 4.3494 -0.9105 C 0 0 0 0 0 0 -13.7793 4.9565 -1.7719 C 0 0 0 0 0 0 -12.5527 4.3672 -1.7116 O 0 0 0 0 0 0 -1.3155 2.2411 3.8227 H 0 0 0 0 0 0 -1.9643 2.6503 2.2357 H 0 0 0 0 0 0 -2.5700 1.2367 3.0987 H 0 0 0 0 0 0 -0.3216 0.1429 2.8920 H 0 0 0 0 0 0 0.2862 1.5608 2.0246 H 0 0 0 0 0 0 1.4699 -0.3721 1.4701 H 0 0 0 0 0 0 2.7470 -1.8653 0.0012 H 0 0 0 0 0 0 1.7226 -2.7642 -2.0801 H 0 0 0 0 0 0 -0.5770 -2.1697 -2.6895 H 0 0 0 0 0 0 -2.6038 0.1573 -0.5113 H 0 0 0 0 0 0 -4.5132 0.5961 -2.8179 H 0 0 0 0 0 0 -5.2454 -0.9504 -2.4447 H 0 0 0 0 0 0 -10.0008 1.7134 -3.5133 H 0 0 0 0 0 0 -8.5191 1.1174 -4.0722 H 0 0 0 0 0 0 -10.4362 3.5962 -1.8670 H 0 0 0 0 0 0 -14.2470 2.6130 0.4764 H 0 0 0 0 0 0 -15.6842 4.6158 -0.7567 H 0 0 0 0 0 0 -13.8649 5.7807 -2.4661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02712521 > -56.5659 > 0.000126208 > 1 > ZINC02712521-875 $$$$ ZINC02712522 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.1807 5.5482 1.0988 C 0 0 0 0 0 0 1.3899 4.0331 1.1166 C 0 0 0 0 0 0 1.1077 3.5283 -0.1803 O 0 0 0 0 0 0 1.2228 2.1724 -0.3950 C 0 0 0 0 0 0 0.9229 1.7044 -1.6884 C 0 0 0 0 0 0 1.0117 0.3352 -2.0034 C 0 0 0 0 0 0 1.4003 -0.5997 -1.0155 C 0 0 0 0 0 0 1.7123 -0.1332 0.2784 C 0 0 0 0 0 0 1.6221 1.2372 0.5905 C 0 0 0 0 0 0 1.5335 -1.9948 -1.2538 N 0 0 0 0 0 0 1.0276 -2.7482 -2.2476 C 0 0 0 0 0 0 0.3294 -2.3187 -3.1620 O 0 0 0 0 0 0 1.3681 -4.2365 -2.2168 C 0 0 0 0 0 0 1.4823 -4.9428 -0.5435 S 0 0 0 0 0 0 1.9275 -6.6500 -0.9482 C 0 0 0 0 0 0 2.0465 -7.4102 0.2152 N 0 0 0 0 0 0 1.8598 -6.9862 1.1078 H 0 0 0 0 0 0 2.3588 -8.7202 0.2328 C 0 0 0 0 0 0 2.3567 -9.3403 1.2946 O 0 0 0 0 0 0 2.6350 -9.2981 -1.0944 C 0 0 0 0 0 0 2.4811 -8.5257 -2.1951 C 0 0 0 0 0 0 2.1245 -7.1824 -2.1152 N 0 0 0 0 0 0 2.6784 -8.9430 -3.4946 N 0 0 0 0 0 0 2.9744 -10.6418 -1.2254 N 0 0 0 0 0 0 4.0397 -11.2273 -0.6638 C 0 0 0 0 0 0 4.9088 -10.6243 -0.0345 O 0 0 0 0 0 0 4.1428 -12.6809 -0.8977 C 0 0 0 0 0 0 5.0754 -13.5859 -0.4699 C 0 0 0 0 0 0 4.6874 -14.8515 -0.9925 C 0 0 0 0 0 0 3.5436 -14.6289 -1.7051 C 0 0 0 0 0 0 3.1984 -13.3120 -1.6605 O 0 0 0 0 0 0 1.3861 5.9832 2.0768 H 0 0 0 0 0 0 1.8411 6.0241 0.3736 H 0 0 0 0 0 0 0.1538 5.7963 0.8295 H 0 0 0 0 0 0 0.7262 3.5799 1.8547 H 0 0 0 0 0 0 2.4202 3.8085 1.3969 H 0 0 0 0 0 0 0.6219 2.4074 -2.4512 H 0 0 0 0 0 0 0.7823 0.0313 -3.0135 H 0 0 0 0 0 0 2.0193 -0.8229 1.0506 H 0 0 0 0 0 0 1.8655 1.5459 1.5951 H 0 0 0 0 0 0 2.0272 -2.5143 -0.5452 H 0 0 0 0 0 0 0.6098 -4.7847 -2.7777 H 0 0 0 0 0 0 2.3146 -4.3853 -2.7371 H 0 0 0 0 0 0 3.2728 -9.7394 -3.6736 H 0 0 0 0 0 0 2.6930 -8.2444 -4.2237 H 0 0 0 0 0 0 2.3758 -11.2125 -1.7984 H 0 0 0 0 0 0 5.9299 -13.3503 0.1487 H 0 0 0 0 0 0 5.1820 -15.8034 -0.8615 H 0 0 0 0 0 0 2.8805 -15.2637 -2.2760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC02712522 > -51.3796 > 9.73609e-05 > 1 > ZINC02712522-876 $$$$ ZINC02712524 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.8089 2.5551 -7.1133 C 0 0 0 0 0 0 -3.4833 1.9446 -5.8734 O 0 0 0 0 0 0 -2.5123 2.5309 -5.0913 C 0 0 0 0 0 0 -1.8042 3.7027 -5.4482 C 0 0 0 0 0 0 -0.8224 4.2324 -4.5903 C 0 0 0 0 0 0 -0.5285 3.6041 -3.3562 C 0 0 0 0 0 0 -1.2365 2.4380 -2.9927 C 0 0 0 0 0 0 -2.2190 1.9075 -3.8630 C 0 0 0 0 0 0 -0.8771 1.8687 -1.7420 N 0 0 0 0 0 0 -1.4243 0.8581 -1.0461 C 0 0 0 0 0 0 -2.3867 0.1925 -1.4187 O 0 0 0 0 0 0 -0.7671 0.5213 0.2902 C 0 0 0 0 0 0 -0.1394 1.9685 1.1975 S 0 0 0 0 0 0 0.5973 1.1516 2.6341 C 0 0 0 0 0 0 1.1414 2.0970 3.5032 N 0 0 0 0 0 0 1.0580 3.0756 3.2865 H 0 0 0 0 0 0 1.7501 1.7929 4.6655 C 0 0 0 0 0 0 2.1245 2.6896 5.4191 O 0 0 0 0 0 0 1.8604 0.3482 4.9348 C 0 0 0 0 0 0 1.2940 -0.5286 4.0732 C 0 0 0 0 0 0 0.6568 -0.1160 2.9063 N 0 0 0 0 0 0 1.2974 -1.9002 4.2158 N 0 0 0 0 0 0 2.4686 -0.1115 6.0997 N 0 0 0 0 0 0 3.7362 0.1307 6.4570 C 0 0 0 0 0 0 4.5552 0.7159 5.7487 O 0 0 0 0 0 0 4.1227 -0.4118 7.7741 C 0 0 0 0 0 0 5.3102 -0.3424 8.4499 C 0 0 0 0 0 0 5.1254 -1.0422 9.6753 C 0 0 0 0 0 0 3.8356 -1.4915 9.6601 C 0 0 0 0 0 0 3.2105 -1.1191 8.5086 O 0 0 0 0 0 0 0.4229 4.0622 -2.4652 O 0 0 0 0 0 0 1.1423 5.2411 -2.7973 C 0 0 0 0 0 0 -4.5917 1.9767 -7.6037 H 0 0 0 0 0 0 -4.1876 3.5682 -6.9716 H 0 0 0 0 0 0 -2.9486 2.5797 -7.7835 H 0 0 0 0 0 0 -1.9940 4.2150 -6.3787 H 0 0 0 0 0 0 -0.3072 5.1256 -4.9066 H 0 0 0 0 0 0 -2.7681 1.0126 -3.6151 H 0 0 0 0 0 0 -0.1119 2.3486 -1.2902 H 0 0 0 0 0 0 -1.4883 -0.0019 0.9194 H 0 0 0 0 0 0 0.0535 -0.1724 0.1054 H 0 0 0 0 0 0 2.0138 -2.3361 4.7781 H 0 0 0 0 0 0 0.9888 -2.4602 3.4340 H 0 0 0 0 0 0 1.9113 -0.6820 6.7130 H 0 0 0 0 0 0 6.1985 0.1592 8.0927 H 0 0 0 0 0 0 5.8446 -1.1951 10.4671 H 0 0 0 0 0 0 3.2321 -2.0616 10.3525 H 0 0 0 0 0 0 0.4758 6.0977 -2.9071 H 0 0 0 0 0 0 1.8446 5.4718 -1.9963 H 0 0 0 0 0 0 1.7197 5.1113 -3.7137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 31 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02712524 > -52.326 > 6.9718e-05 > 1 > ZINC02712524-877 $$$$ ZINC02712574 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.2190 -9.6355 0.2729 C 0 0 0 0 0 0 -0.7196 -8.5968 1.0824 C 0 0 0 0 0 0 -1.3011 -7.3150 1.0216 C 0 0 0 0 0 0 -2.3805 -7.0661 0.1477 C 0 0 0 0 0 0 -2.8821 -8.1107 -0.6567 C 0 0 0 0 0 0 -2.3007 -9.3926 -0.5959 C 0 0 0 0 0 0 -3.0184 -5.6912 0.0939 C 0 0 0 0 0 0 -2.0504 -4.6614 -0.0209 O 0 0 0 0 0 0 -2.4607 -3.3900 -0.0907 C 0 0 0 0 0 0 -3.6363 -3.0240 -0.0633 O 0 0 0 0 0 0 -1.2903 -2.4217 -0.2170 C 0 0 0 0 0 0 -1.8072 -0.6782 -0.2045 S 0 0 0 0 0 0 -0.2336 0.1386 -0.2783 C 0 0 0 0 0 0 -0.2664 1.4481 -0.0936 N 0 0 0 0 0 0 1.5993 3.8514 -0.3657 H 0 0 0 0 0 0 0.8990 2.1032 -0.1443 C 0 0 0 0 0 0 0.8658 3.4414 0.0915 O 0 0 0 0 0 0 2.1110 1.4159 -0.3950 C 0 0 0 0 0 0 1.9964 0.0308 -0.5759 C 0 0 0 0 0 0 0.8360 -0.6158 -0.5185 N 0 0 0 0 0 0 3.0699 -0.7283 -0.8196 N 0 0 0 0 0 0 3.4136 1.9908 -0.3858 N 0 0 0 0 0 0 3.7985 3.1883 -0.8366 C 0 0 0 0 0 0 3.0122 4.0354 -1.2561 O 0 0 0 0 0 0 5.2508 3.4433 -0.7855 C 0 0 0 0 0 0 5.9714 4.5570 -1.1201 C 0 0 0 0 0 0 7.3385 4.2480 -0.8733 C 0 0 0 0 0 0 7.3555 2.9646 -0.4060 C 0 0 0 0 0 0 6.0924 2.4579 -0.3480 O 0 0 0 0 0 0 -0.7736 -10.6190 0.3197 H 0 0 0 0 0 0 0.1084 -8.7831 1.7510 H 0 0 0 0 0 0 -0.9174 -6.5202 1.6450 H 0 0 0 0 0 0 -3.7133 -7.9317 -1.3235 H 0 0 0 0 0 0 -2.6854 -10.1902 -1.2151 H 0 0 0 0 0 0 -3.6079 -5.5434 1.0000 H 0 0 0 0 0 0 -3.7063 -5.6416 -0.7517 H 0 0 0 0 0 0 -0.7566 -2.6301 -1.1437 H 0 0 0 0 0 0 -0.5973 -2.5929 0.6063 H 0 0 0 0 0 0 2.8530 -1.6732 -1.0971 H 0 0 0 0 0 0 3.8118 -0.3019 -1.3503 H 0 0 0 0 0 0 4.1647 1.3748 -0.1073 H 0 0 0 0 0 0 5.5531 5.4801 -1.4960 H 0 0 0 0 0 0 8.1997 4.8846 -1.0187 H 0 0 0 0 0 0 8.1407 2.2946 -0.0843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC02712574 > -165.74 > 0.000127499 > 1 > ZINC02712574-878 $$$$ ZINC02712636 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 15.1601 -6.9892 1.1187 C 0 0 0 0 0 0 14.2263 -7.6969 0.3179 O 0 0 0 0 0 0 13.1245 -7.0213 -0.1649 C 0 0 0 0 0 0 12.8521 -5.6607 0.1219 C 0 0 0 0 0 0 11.7064 -5.0332 -0.4009 C 0 0 0 0 0 0 10.8066 -5.7578 -1.2124 C 0 0 0 0 0 0 11.0866 -7.1064 -1.5145 C 0 0 0 0 0 0 12.2378 -7.7475 -0.9929 C 0 0 0 0 0 0 12.5556 -9.0659 -1.2458 O 0 0 0 0 0 0 11.7335 -9.8028 -2.1381 C 0 0 0 0 0 0 9.5846 -5.1074 -1.7887 C 0 0 0 0 0 0 9.1370 -5.4424 -2.8834 O 0 0 0 0 0 0 8.9913 -4.2037 -1.0027 N 0 0 0 0 0 0 7.7898 -3.4809 -1.2447 C 0 0 0 0 0 0 6.9849 -3.1473 -0.1475 C 0 0 0 0 0 0 5.8911 -2.3988 -0.2497 N 0 0 0 0 0 0 5.5898 -1.9793 -1.4764 C 0 0 0 0 0 0 6.2561 -2.2277 -2.5929 N 0 0 0 0 0 0 8.5192 -4.0248 -3.5738 H 0 0 0 0 0 0 7.3618 -2.9742 -2.4956 C 0 0 0 0 0 0 8.0664 -3.1851 -3.6389 O 0 0 0 0 0 0 4.1258 -0.9828 -1.6710 S 0 0 0 0 0 0 3.6418 -0.6757 0.0508 C 0 0 0 0 0 0 2.4201 0.2227 0.0865 C 0 0 0 0 0 0 1.1262 -0.3394 0.0718 C 0 0 0 0 0 0 -0.0082 0.4952 0.1026 C 0 0 0 0 0 0 0.1472 1.8943 0.1451 C 0 0 0 0 0 0 1.4374 2.4589 0.1532 C 0 0 0 0 0 0 2.5721 1.6248 0.1224 C 0 0 0 0 0 0 7.2860 -3.5684 1.0854 N 0 0 0 0 0 0 14.7006 -6.6225 2.0374 H 0 0 0 0 0 0 15.9705 -7.6607 1.4018 H 0 0 0 0 0 0 15.6007 -6.1534 0.5734 H 0 0 0 0 0 0 13.5139 -5.0728 0.7387 H 0 0 0 0 0 0 11.5374 -3.9887 -0.1815 H 0 0 0 0 0 0 10.3948 -7.6357 -2.1525 H 0 0 0 0 0 0 10.7185 -9.9054 -1.7523 H 0 0 0 0 0 0 11.7018 -9.3411 -3.1260 H 0 0 0 0 0 0 12.1428 -10.8059 -2.2570 H 0 0 0 0 0 0 9.3794 -4.0913 -0.0782 H 0 0 0 0 0 0 4.4685 -0.2072 0.5859 H 0 0 0 0 0 0 3.4264 -1.6223 0.5473 H 0 0 0 0 0 0 1.0005 -1.4118 0.0305 H 0 0 0 0 0 0 -0.9978 0.0619 0.0890 H 0 0 0 0 0 0 -0.7229 2.5343 0.1654 H 0 0 0 0 0 0 1.5570 3.5323 0.1785 H 0 0 0 0 0 0 3.5592 2.0642 0.1202 H 0 0 0 0 0 0 6.5597 -3.3870 1.7617 H 0 0 0 0 0 0 7.6774 -4.4939 1.1529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02712636 > -149.555 > 4.82111e-05 > 1 > ZINC02712636-879 $$$$ ZINC02712639 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.1400 1.1680 -0.3576 C 0 0 0 0 0 0 0.0253 -0.3202 -0.1031 C 0 0 0 0 0 0 0.0576 -1.2027 -1.2042 C 0 0 0 0 0 0 0.1961 -2.5889 -1.0047 C 0 0 0 0 0 0 0.3005 -3.1035 0.3000 C 0 0 0 0 0 0 0.2712 -2.2299 1.4030 C 0 0 0 0 0 0 0.1403 -0.8374 1.2127 C 0 0 0 0 0 0 0.1164 0.0674 2.4361 C 0 0 0 0 0 0 -1.5979 0.3488 2.9650 S 0 0 0 0 0 0 -1.3820 1.3567 4.4180 C 0 0 0 0 0 0 -2.4904 1.6180 5.0930 N 0 0 0 0 0 0 -3.4379 3.4403 7.3503 H 0 0 0 0 0 0 -2.3777 2.3727 6.1916 C 0 0 0 0 0 0 -3.5129 2.5975 6.9049 O 0 0 0 0 0 0 -1.1196 2.8752 6.6031 C 0 0 0 0 0 0 -0.0324 2.5285 5.7901 C 0 0 0 0 0 0 -0.1502 1.7724 4.7031 N 0 0 0 0 0 0 1.2059 2.9446 6.0754 N 0 0 0 0 0 0 -0.8614 3.6063 7.7962 N 0 0 0 0 0 0 -1.6362 4.5193 8.3898 C 0 0 0 0 0 0 -2.7324 4.8589 7.9494 O 0 0 0 0 0 0 -1.0440 5.1761 9.6006 C 0 0 0 0 0 0 -0.2286 4.4538 10.4987 C 0 0 0 0 0 0 0.3092 5.0873 11.6341 C 0 0 0 0 0 0 0.0339 6.4519 11.8979 C 0 0 0 0 0 0 -0.7980 7.1762 11.0131 C 0 0 0 0 0 0 -1.3347 6.5290 9.8724 C 0 0 0 0 0 0 -1.0393 8.4988 11.3224 O 0 0 0 0 0 0 -1.9355 9.2343 10.5033 C 0 0 0 0 0 0 0.5316 7.1335 12.9892 O 0 0 0 0 0 0 1.3366 6.4282 13.9214 C 0 0 0 0 0 0 0.7671 1.7059 -0.0823 H 0 0 0 0 0 0 -0.3437 1.3708 -1.4093 H 0 0 0 0 0 0 -0.9732 1.5670 0.2213 H 0 0 0 0 0 0 -0.0290 -0.8218 -2.2115 H 0 0 0 0 0 0 0.2160 -3.2576 -1.8528 H 0 0 0 0 0 0 0.3993 -4.1679 0.4555 H 0 0 0 0 0 0 0.3448 -2.6353 2.4017 H 0 0 0 0 0 0 0.6702 -0.3974 3.2524 H 0 0 0 0 0 0 0.6052 1.0185 2.2277 H 0 0 0 0 0 0 1.2838 3.8720 6.4602 H 0 0 0 0 0 0 1.8748 2.7521 5.3451 H 0 0 0 0 0 0 0.0660 3.4909 8.1765 H 0 0 0 0 0 0 -0.0176 3.4065 10.3364 H 0 0 0 0 0 0 0.9286 4.5009 12.2948 H 0 0 0 0 0 0 -1.9760 7.0567 9.1823 H 0 0 0 0 0 0 -2.0443 10.2414 10.9056 H 0 0 0 0 0 0 -1.5595 9.3263 9.4836 H 0 0 0 0 0 0 -2.9264 8.7784 10.4854 H 0 0 0 0 0 0 0.7901 5.5998 14.3740 H 0 0 0 0 0 0 2.2484 6.0517 13.4563 H 0 0 0 0 0 0 1.6317 7.1046 14.7235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02712639 > -150.246 > 8.51532e-05 > 1 > ZINC02712639-880 $$$$ ZINC02717765 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.6910 6.5340 8.8357 C 0 0 0 0 0 0 -4.2989 5.1691 8.5012 C 0 0 0 0 0 0 -3.6359 4.6282 7.3719 O 0 0 0 0 0 0 -4.0090 3.4238 6.8987 C 0 0 0 0 0 0 -4.9119 2.7479 7.3952 O 0 0 0 0 0 0 -3.2167 2.9921 5.7100 C 0 0 0 0 0 0 -3.4958 1.7457 5.1072 C 0 0 0 0 0 0 -2.7649 1.3098 3.9851 C 0 0 0 0 0 0 -1.7348 2.1071 3.4440 C 0 0 0 0 0 0 -1.4576 3.3610 4.0391 C 0 0 0 0 0 0 -2.1895 3.7958 5.1616 C 0 0 0 0 0 0 -1.0555 1.5985 2.3027 N 0 0 0 0 0 0 0.0863 2.0120 1.7222 C 0 0 0 0 0 0 0.7829 2.9379 2.1283 O 0 0 0 0 0 0 0.5463 1.2315 0.4935 C 0 0 0 0 0 0 -0.8040 0.7529 -0.6296 S 0 0 0 0 0 0 0.1328 -0.0868 -1.9334 C 0 0 0 0 0 0 -0.7606 -0.5112 -2.9365 N 0 0 0 0 0 0 -1.7437 -0.3142 -2.8455 H 0 0 0 0 0 0 -0.3778 -1.1765 -4.0401 C 0 0 0 0 0 0 -1.1467 -1.5547 -4.9186 O 0 0 0 0 0 0 1.0853 -1.4088 -4.0783 C 0 0 0 0 0 0 1.9061 -2.0725 -5.0178 C 0 0 0 0 0 0 3.1714 -2.0349 -4.5995 N 0 0 0 0 0 0 3.1802 -1.3474 -3.4148 N 0 0 0 0 0 0 1.8880 -0.9660 -3.0836 C 0 0 0 0 0 0 1.4250 -0.2859 -1.9654 N 0 0 0 0 0 0 4.3981 -1.1430 -2.7134 C 0 0 0 0 0 0 4.5910 0.0049 -1.9113 C 0 0 0 0 0 0 5.8024 0.1965 -1.2178 C 0 0 0 0 0 0 6.8338 -0.7560 -1.3233 C 0 0 0 0 0 0 6.6544 -1.8982 -2.1265 C 0 0 0 0 0 0 5.4430 -2.0892 -2.8199 C 0 0 0 0 0 0 -3.7997 7.2266 8.0009 H 0 0 0 0 0 0 -4.1825 6.9752 9.7028 H 0 0 0 0 0 0 -2.6285 6.4446 9.0629 H 0 0 0 0 0 0 -5.3645 5.2726 8.2910 H 0 0 0 0 0 0 -4.1957 4.4923 9.3508 H 0 0 0 0 0 0 -4.2778 1.1152 5.5077 H 0 0 0 0 0 0 -3.0049 0.3507 3.5500 H 0 0 0 0 0 0 -0.6920 4.0164 3.6525 H 0 0 0 0 0 0 -1.9498 4.7573 5.5925 H 0 0 0 0 0 0 -1.4834 0.7969 1.8679 H 0 0 0 0 0 0 1.0777 0.3393 0.8258 H 0 0 0 0 0 0 1.2640 1.8399 -0.0587 H 0 0 0 0 0 0 1.6437 -2.5652 -5.9428 H 0 0 0 0 0 0 3.8175 0.7530 -1.8319 H 0 0 0 0 0 0 5.9419 1.0778 -0.6087 H 0 0 0 0 0 0 7.7639 -0.6083 -0.7934 H 0 0 0 0 0 0 7.4455 -2.6286 -2.2147 H 0 0 0 0 0 0 5.3133 -2.9675 -3.4359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02717765 > -17.6531 > 9.59976e-05 > 1 > ZINC02717765-881 $$$$ ZINC02717765 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.9400 6.0401 9.1765 C 0 0 0 0 0 0 -3.9476 5.0940 8.5177 C 0 0 0 0 0 0 -3.3453 4.4848 7.3891 O 0 0 0 0 0 0 -4.0545 3.6077 6.6528 C 0 0 0 0 0 0 -5.2199 3.2957 6.9035 O 0 0 0 0 0 0 -3.2831 3.0534 5.5018 C 0 0 0 0 0 0 -3.9001 2.1196 4.6403 C 0 0 0 0 0 0 -3.1983 1.5778 3.5461 C 0 0 0 0 0 0 -1.8626 1.9527 3.2920 C 0 0 0 0 0 0 -1.2428 2.8949 4.1473 C 0 0 0 0 0 0 -1.9461 3.4361 5.2415 C 0 0 0 0 0 0 -1.2320 1.3673 2.1600 N 0 0 0 0 0 0 0.0647 1.3524 1.8010 C 0 0 0 0 0 0 0.9738 1.8762 2.4390 O 0 0 0 0 0 0 0.4268 0.6206 0.5076 C 0 0 0 0 0 0 -0.9701 -0.1772 -0.3532 S 0 0 0 0 0 0 -0.2348 -0.8762 -1.8696 C 0 0 0 0 0 0 -0.9371 -1.4695 -2.8030 N 0 0 0 0 0 0 1.7199 -0.3314 -1.1960 H 0 0 0 0 0 0 -0.3122 -1.9941 -3.9548 C 0 0 0 0 0 0 -0.8989 -2.5669 -4.8705 O 0 0 0 0 0 0 1.1726 -1.8237 -4.0288 C 0 0 0 0 0 0 2.1519 -2.2307 -4.9651 C 0 0 0 0 0 0 3.3584 -1.8456 -4.5326 N 0 0 0 0 0 0 3.1613 -1.1905 -3.3467 N 0 0 0 0 0 0 1.8152 -1.1995 -3.0374 C 0 0 0 0 0 0 1.1510 -0.7146 -1.9319 N 0 0 0 0 0 0 4.2482 -0.6492 -2.6204 C 0 0 0 0 0 0 4.1158 0.5869 -1.9481 C 0 0 0 0 0 0 5.1950 1.1116 -1.2099 C 0 0 0 0 0 0 6.4129 0.4075 -1.1452 C 0 0 0 0 0 0 6.5550 -0.8174 -1.8255 C 0 0 0 0 0 0 5.4766 -1.3429 -2.5639 C 0 0 0 0 0 0 -2.6247 6.8207 8.4838 H 0 0 0 0 0 0 -3.3768 6.5242 10.0499 H 0 0 0 0 0 0 -2.0509 5.5000 9.5027 H 0 0 0 0 0 0 -4.8373 5.6458 8.2102 H 0 0 0 0 0 0 -4.2647 4.3280 9.2270 H 0 0 0 0 0 0 -4.9220 1.8136 4.8175 H 0 0 0 0 0 0 -3.7004 0.8659 2.9070 H 0 0 0 0 0 0 -0.2288 3.2274 3.9858 H 0 0 0 0 0 0 -1.4421 4.1511 5.8757 H 0 0 0 0 0 0 -1.8398 0.8506 1.5412 H 0 0 0 0 0 0 1.1752 -0.1334 0.7529 H 0 0 0 0 0 0 0.8904 1.3472 -0.1602 H 0 0 0 0 0 0 2.0442 -2.7726 -5.8936 H 0 0 0 0 0 0 3.1980 1.1518 -2.0137 H 0 0 0 0 0 0 5.0940 2.0594 -0.7004 H 0 0 0 0 0 0 7.2424 0.8115 -0.5821 H 0 0 0 0 0 0 7.4920 -1.3542 -1.7846 H 0 0 0 0 0 0 5.5889 -2.2824 -3.0869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 26 2 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02717765 > -9.45023 > 0.000137502 > 1 > ZINC02717765-882 $$$$ ZINC02717765 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.4886 5.6598 8.6430 C 0 0 0 0 0 0 -4.0541 5.1312 8.7291 C 0 0 0 0 0 0 -3.6594 4.6472 7.4575 O 0 0 0 0 0 0 -2.4256 4.1306 7.2990 C 0 0 0 0 0 0 -1.5996 4.0522 8.2104 O 0 0 0 0 0 0 -2.1623 3.6638 5.9064 C 0 0 0 0 0 0 -0.9079 3.0958 5.5918 C 0 0 0 0 0 0 -0.6298 2.6451 4.2868 C 0 0 0 0 0 0 -1.6010 2.7466 3.2694 C 0 0 0 0 0 0 -2.8562 3.3232 3.5772 C 0 0 0 0 0 0 -3.1332 3.7737 4.8830 C 0 0 0 0 0 0 -1.2360 2.2802 1.9774 N 0 0 0 0 0 0 -1.9950 2.0288 0.8961 C 0 0 0 0 0 0 -3.2147 2.1684 0.8514 O 0 0 0 0 0 0 -1.2658 1.5271 -0.3477 C 0 0 0 0 0 0 0.5032 1.1521 -0.0948 S 0 0 0 0 0 0 0.9421 0.4377 -1.6608 C 0 0 0 0 0 0 0.1028 0.6396 -2.6682 N 0 0 0 0 0 0 -0.1851 -0.0572 -5.7123 H 0 0 0 0 0 0 0.3979 0.1291 -3.8711 C 0 0 0 0 0 0 -0.4673 0.3325 -4.9026 O 0 0 0 0 0 0 1.5857 -0.6012 -4.0337 C 0 0 0 0 0 0 2.2939 -1.3059 -5.0566 C 0 0 0 0 0 0 3.4081 -1.8224 -4.6005 N 0 0 0 0 0 0 3.4860 -1.4763 -3.2804 N 0 0 0 0 0 0 2.3819 -0.7251 -2.8710 C 0 0 0 0 0 0 2.0927 -0.2140 -1.6470 N 0 0 0 0 0 0 4.6059 -1.9074 -2.5146 C 0 0 0 0 0 0 5.0921 -1.1365 -1.4326 C 0 0 0 0 0 0 6.2040 -1.5715 -0.6850 C 0 0 0 0 0 0 6.8461 -2.7803 -1.0125 C 0 0 0 0 0 0 6.3760 -3.5532 -2.0906 C 0 0 0 0 0 0 5.2638 -3.1185 -2.8379 C 0 0 0 0 0 0 -6.1784 4.8727 8.3379 H 0 0 0 0 0 0 -5.8204 6.0397 9.6093 H 0 0 0 0 0 0 -5.5639 6.4723 7.9200 H 0 0 0 0 0 0 -3.9917 4.3293 9.4664 H 0 0 0 0 0 0 -3.3783 5.9257 9.0493 H 0 0 0 0 0 0 -0.1490 3.0031 6.3564 H 0 0 0 0 0 0 0.3391 2.2149 4.0782 H 0 0 0 0 0 0 -3.6248 3.4381 2.8280 H 0 0 0 0 0 0 -4.1027 4.2063 5.0837 H 0 0 0 0 0 0 -0.2606 2.0548 1.8421 H 0 0 0 0 0 0 -1.3668 2.2774 -1.1323 H 0 0 0 0 0 0 -1.7721 0.6275 -0.6990 H 0 0 0 0 0 0 2.0274 -1.4534 -6.0934 H 0 0 0 0 0 0 4.6214 -0.2021 -1.1653 H 0 0 0 0 0 0 6.5639 -0.9747 0.1406 H 0 0 0 0 0 0 7.6992 -3.1133 -0.4385 H 0 0 0 0 0 0 6.8678 -4.4805 -2.3462 H 0 0 0 0 0 0 4.9149 -3.7239 -3.6619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 26 2 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02717765 > -111.618 > 0.000101632 > 1 > ZINC02717765-883 $$$$ ZINC02726270 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.0387 6.0945 3.9006 C 0 0 0 0 0 0 2.1187 5.2078 3.1105 C 0 0 0 0 0 0 0.8246 4.7029 3.4211 C 0 0 0 0 0 0 0.4108 3.9933 2.3262 C 0 0 0 0 0 0 1.4812 4.0367 1.4412 N 0 0 0 0 0 0 2.5007 4.7941 1.9153 N 0 0 0 0 0 0 1.6264 3.4515 0.1129 C 0 0 0 0 0 0 1.3429 1.9536 0.0769 C 0 0 0 0 0 0 0.2114 1.4834 -0.6275 C 0 0 0 0 0 0 -0.0812 0.1071 -0.6754 C 0 0 0 0 0 0 0.7612 -0.8129 -0.0247 C 0 0 0 0 0 0 1.8976 -0.3539 0.6675 C 0 0 0 0 0 0 2.1957 1.0220 0.7190 C 0 0 0 0 0 0 3.6151 1.5234 1.5662 Cl 0 0 0 0 0 0 -0.8655 3.2682 2.0283 C 0 0 0 0 0 0 0.0393 4.9538 4.6720 C 0 0 0 0 0 0 -1.1737 5.1473 4.6428 O 0 0 0 0 0 0 0.7396 4.8862 5.8096 N 0 0 0 0 0 0 0.1762 5.0803 7.1406 C 0 0 0 0 0 0 -0.5768 3.8315 7.6302 C 0 0 0 0 0 0 -1.1412 4.0212 9.0250 C 0 0 0 0 0 0 -0.4279 3.5537 10.1505 C 0 0 0 0 0 0 -0.9537 3.7388 11.4450 C 0 0 0 0 0 0 -2.1883 4.3945 11.6093 C 0 0 0 0 0 0 -2.9078 4.8606 10.4921 C 0 0 0 0 0 0 -2.3813 4.6741 9.1982 C 0 0 0 0 0 0 -2.8502 4.6060 13.2594 S 0 0 0 0 0 0 -1.8715 5.3155 14.0925 O 0 0 0 0 0 0 -4.2426 5.0616 13.1574 O 0 0 0 0 0 0 -2.9205 3.0117 13.8428 N 0 0 0 0 0 0 2.4825 6.8557 4.4475 H 0 0 0 0 0 0 3.6202 5.5154 4.6171 H 0 0 0 0 0 0 3.7430 6.6128 3.2489 H 0 0 0 0 0 0 2.6406 3.6255 -0.2506 H 0 0 0 0 0 0 0.9603 3.9852 -0.5648 H 0 0 0 0 0 0 -0.4429 2.1793 -1.1325 H 0 0 0 0 0 0 -0.9511 -0.2431 -1.2130 H 0 0 0 0 0 0 0.5408 -1.8700 -0.0608 H 0 0 0 0 0 0 2.5502 -1.0597 1.1602 H 0 0 0 0 0 0 -0.7307 2.1919 2.1336 H 0 0 0 0 0 0 -1.6688 3.5681 2.6995 H 0 0 0 0 0 0 -1.2022 3.4742 1.0129 H 0 0 0 0 0 0 1.7209 4.6698 5.7354 H 0 0 0 0 0 0 0.9879 5.3191 7.8283 H 0 0 0 0 0 0 -0.4904 5.9453 7.1351 H 0 0 0 0 0 0 -1.3982 3.5944 6.9518 H 0 0 0 0 0 0 0.0844 2.9640 7.6225 H 0 0 0 0 0 0 0.5224 3.0537 10.0284 H 0 0 0 0 0 0 -0.4211 3.3874 12.3171 H 0 0 0 0 0 0 -3.8557 5.3598 10.6332 H 0 0 0 0 0 0 -2.9310 5.0354 8.3397 H 0 0 0 0 0 0 -3.0587 3.0527 14.8500 H 0 0 0 0 0 0 -3.7016 2.5389 13.3941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02726270 > -20.3171 > 0.000105812 > 1 > ZINC02726270-884 $$$$ ZINC02726272 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.2231 -2.5701 -1.5325 C 0 0 0 0 0 0 -3.4978 -1.4217 -0.7652 C 0 0 0 0 0 0 -2.4498 -0.5577 -0.3911 C 0 0 0 0 0 0 -1.1215 -0.8383 -0.7766 C 0 0 0 0 0 0 -0.8547 -1.9849 -1.5580 C 0 0 0 0 0 0 -1.9018 -2.8505 -1.9310 C 0 0 0 0 0 0 -0.0462 0.0684 -0.3721 C 0 0 0 0 0 0 -0.1460 1.3882 -0.5265 N 0 0 0 0 0 0 1.0743 1.7995 -0.0701 C 0 0 0 0 0 0 1.9043 0.8471 0.3578 N 0 0 0 0 0 0 1.1427 -0.2558 0.1814 N 0 0 0 0 0 0 1.5571 -1.5681 0.5148 C 0 0 0 0 0 0 0.7368 -2.4193 1.2891 C 0 0 0 0 0 0 1.1732 -3.7183 1.6158 C 0 0 0 0 0 0 2.4351 -4.1683 1.1813 C 0 0 0 0 0 0 3.2638 -3.3172 0.4246 C 0 0 0 0 0 0 2.8274 -2.0185 0.0965 C 0 0 0 0 0 0 1.4772 3.2551 -0.0439 C 0 0 0 0 0 0 0.7438 4.1597 -0.4418 O 0 0 0 0 0 0 2.6994 3.4730 0.4530 N 0 0 0 0 0 0 3.3226 4.7806 0.5915 C 0 0 0 0 0 0 4.7233 4.6594 1.2080 C 0 0 0 0 0 0 5.3958 6.0099 1.3642 C 0 0 0 0 0 0 6.1883 6.5308 0.3177 C 0 0 0 0 0 0 6.8094 7.7877 0.4610 C 0 0 0 0 0 0 6.6321 8.5218 1.6488 C 0 0 0 0 0 0 5.8456 8.0091 2.6983 C 0 0 0 0 0 0 5.2250 6.7518 2.5538 C 0 0 0 0 0 0 7.4460 10.1068 1.8272 S 0 0 0 0 0 0 7.0059 11.0087 0.7558 O 0 0 0 0 0 0 7.3911 10.5096 3.2385 O 0 0 0 0 0 0 9.0733 9.7333 1.5108 N 0 0 0 0 0 0 -4.0274 -3.2314 -1.8220 H 0 0 0 0 0 0 -4.5124 -1.1991 -0.4674 H 0 0 0 0 0 0 -2.6611 0.3292 0.1899 H 0 0 0 0 0 0 0.1553 -2.2026 -1.8740 H 0 0 0 0 0 0 -1.6917 -3.7271 -2.5268 H 0 0 0 0 0 0 -0.2296 -2.0800 1.6334 H 0 0 0 0 0 0 0.5399 -4.3681 2.2026 H 0 0 0 0 0 0 2.7699 -5.1645 1.4340 H 0 0 0 0 0 0 4.2353 -3.6589 0.0977 H 0 0 0 0 0 0 3.4656 -1.3640 -0.4797 H 0 0 0 0 0 0 3.1838 2.6342 0.7429 H 0 0 0 0 0 0 3.3808 5.2568 -0.3892 H 0 0 0 0 0 0 2.6897 5.4166 1.2134 H 0 0 0 0 0 0 4.6644 4.1783 2.1855 H 0 0 0 0 0 0 5.3538 4.0198 0.5884 H 0 0 0 0 0 0 6.3213 5.9728 -0.5984 H 0 0 0 0 0 0 7.4182 8.2004 -0.3307 H 0 0 0 0 0 0 5.7205 8.5837 3.6048 H 0 0 0 0 0 0 4.6169 6.3632 3.3585 H 0 0 0 0 0 0 9.4575 9.2552 2.3223 H 0 0 0 0 0 0 9.5676 10.6065 1.3425 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02726272 > 22.8629 > 0.000103423 > 1 > ZINC02726272-885 $$$$ ZINC02740743 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.7954 -0.1226 1.4440 C 0 0 0 0 0 0 -9.7015 1.2781 1.6567 O 0 0 0 0 0 0 -8.5101 1.9025 1.3608 C 0 0 0 0 0 0 -8.4451 3.2914 1.5777 C 0 0 0 0 0 0 -7.2654 4.0095 1.3021 C 0 0 0 0 0 0 -6.1141 3.3605 0.8015 C 0 0 0 0 0 0 -6.1858 1.9656 0.5845 C 0 0 0 0 0 0 -7.3638 1.2415 0.8577 C 0 0 0 0 0 0 -4.8709 4.1148 0.5254 C 0 0 0 0 0 0 -3.5972 3.5460 0.6874 C 0 0 0 0 0 0 -2.4463 4.3188 0.4216 C 0 0 0 0 0 0 -2.6192 5.6612 -0.0151 C 0 0 0 0 0 0 -1.5337 6.5220 -0.3250 C 0 0 0 0 0 0 -1.7622 7.8400 -0.7607 C 0 0 0 0 0 0 -3.0764 8.3155 -0.8958 C 0 0 0 0 0 0 -4.1547 7.4653 -0.5944 C 0 0 0 0 0 0 -3.9486 6.1435 -0.1553 C 0 0 0 0 0 0 -5.0274 5.3826 0.1063 N 0 0 0 0 0 0 -1.1006 3.6847 0.6254 C 0 0 0 0 0 0 -0.2042 4.2527 1.2453 O 0 0 0 0 0 0 -0.9927 2.4798 0.0426 N 0 0 0 0 0 0 0.1076 1.5824 0.0236 C 0 0 0 0 0 0 1.1489 1.6053 0.9857 C 0 0 0 0 0 0 2.2008 0.6698 0.9177 C 0 0 0 0 0 0 2.2106 -0.2951 -0.1067 C 0 0 0 0 0 0 1.1791 -0.3334 -1.0621 C 0 0 0 0 0 0 0.1265 0.6008 -0.9925 C 0 0 0 0 0 0 3.5435 -1.4854 -0.2180 S 0 0 0 0 0 0 4.5099 -1.2183 0.8548 O 0 0 0 0 0 0 2.9843 -2.8261 -0.4308 O 0 0 0 0 0 0 4.3138 -1.0432 -1.6656 N 0 0 0 0 0 0 -9.6425 -0.3775 0.3944 H 0 0 0 0 0 0 -9.0776 -0.6681 2.0579 H 0 0 0 0 0 0 -10.7927 -0.4625 1.7232 H 0 0 0 0 0 0 -9.3110 3.8120 1.9597 H 0 0 0 0 0 0 -7.2413 5.0754 1.4780 H 0 0 0 0 0 0 -5.3308 1.4383 0.1907 H 0 0 0 0 0 0 -7.3630 0.1790 0.6700 H 0 0 0 0 0 0 -3.5066 2.5391 1.0686 H 0 0 0 0 0 0 -0.5083 6.1971 -0.2302 H 0 0 0 0 0 0 -0.9259 8.4880 -0.9877 H 0 0 0 0 0 0 -3.2580 9.3277 -1.2284 H 0 0 0 0 0 0 -5.1676 7.8223 -0.6972 H 0 0 0 0 0 0 -1.8016 2.2229 -0.5003 H 0 0 0 0 0 0 1.1588 2.3256 1.7909 H 0 0 0 0 0 0 2.9953 0.6863 1.6498 H 0 0 0 0 0 0 1.2065 -1.0844 -1.8387 H 0 0 0 0 0 0 -0.6595 0.5577 -1.7328 H 0 0 0 0 0 0 4.8516 -0.1956 -1.4999 H 0 0 0 0 0 0 4.9287 -1.8063 -1.9396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02740743 > -43.2642 > 0.000104239 > 1 > ZINC02740743-886 $$$$ ZINC02744823 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 9.1571 3.9029 4.8595 C 0 0 0 0 0 0 8.2954 4.0754 3.6162 C 0 0 0 0 0 0 7.0814 3.9109 3.7010 O 0 0 0 0 0 0 8.9507 4.4179 2.4935 N 0 0 0 0 0 0 8.4397 4.6492 1.1854 C 0 0 0 0 0 0 9.2693 5.3462 0.2826 C 0 0 0 0 0 0 8.8350 5.6027 -1.0309 C 0 0 0 0 0 0 7.5715 5.1571 -1.4605 C 0 0 0 0 0 0 6.7334 4.4376 -0.5764 C 0 0 0 0 0 0 7.1747 4.1916 0.7415 C 0 0 0 0 0 0 5.4400 3.9595 -0.9220 N 0 0 0 0 0 0 4.8570 3.8182 -2.1253 C 0 0 0 0 0 0 5.3926 4.0927 -3.1961 O 0 0 0 0 0 0 3.4298 3.2690 -2.1306 C 0 0 0 0 0 0 2.8451 2.6434 -0.5156 S 0 0 0 0 0 0 1.2183 2.1397 -0.9773 C 0 0 0 0 0 0 0.6971 2.2943 -2.1968 N 0 0 0 0 0 0 -0.5779 1.7824 -2.1237 N 0 0 0 0 0 0 -0.7159 1.3561 -0.8680 C 0 0 0 0 0 0 0.3760 1.5579 -0.0996 N 0 0 0 0 0 0 0.5960 1.2375 1.3040 C 0 0 0 0 0 0 0.4158 2.4429 2.2062 C 0 0 0 0 0 0 -0.5204 2.5417 3.1621 C 0 0 0 0 0 0 -1.9730 0.7295 -0.3505 C 0 0 0 0 0 0 -2.6338 1.5317 0.6683 N 0 0 0 0 0 0 -3.7305 1.2183 1.3797 C 0 0 0 0 0 0 -4.4050 -0.0109 1.2060 C 0 0 0 0 0 0 -5.5480 -0.3073 1.9742 C 0 0 0 0 0 0 -6.0241 0.6207 2.9198 C 0 0 0 0 0 0 -5.3555 1.8471 3.0954 C 0 0 0 0 0 0 -4.2130 2.1443 2.3273 C 0 0 0 0 0 0 9.6508 4.8399 5.1168 H 0 0 0 0 0 0 8.5421 3.6001 5.7076 H 0 0 0 0 0 0 9.9140 3.1353 4.6991 H 0 0 0 0 0 0 9.9389 4.5760 2.6054 H 0 0 0 0 0 0 10.2428 5.7003 0.5891 H 0 0 0 0 0 0 9.4704 6.1464 -1.7146 H 0 0 0 0 0 0 7.2673 5.3833 -2.4716 H 0 0 0 0 0 0 6.5295 3.6347 1.4034 H 0 0 0 0 0 0 4.8694 3.6282 -0.1568 H 0 0 0 0 0 0 3.3744 2.4661 -2.8666 H 0 0 0 0 0 0 2.7643 4.0622 -2.4729 H 0 0 0 0 0 0 -0.0798 0.4364 1.6042 H 0 0 0 0 0 0 1.6074 0.8477 1.4239 H 0 0 0 0 0 0 1.1017 3.2649 2.0521 H 0 0 0 0 0 0 -0.5971 3.4266 3.7773 H 0 0 0 0 0 0 -1.2243 1.7415 3.3453 H 0 0 0 0 0 0 -2.6574 0.5797 -1.1871 H 0 0 0 0 0 0 -1.7346 -0.2578 0.0461 H 0 0 0 0 0 0 -2.2232 2.4443 0.8130 H 0 0 0 0 0 0 -4.0619 -0.7382 0.4860 H 0 0 0 0 0 0 -6.0603 -1.2481 1.8357 H 0 0 0 0 0 0 -6.9018 0.3929 3.5080 H 0 0 0 0 0 0 -5.7194 2.5620 3.8187 H 0 0 0 0 0 0 -3.7128 3.0902 2.4750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02744823 > -13.7831 > 0.000123232 > 1 > ZINC02744823-887 $$$$ ZINC02745900 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.3497 0.4051 0.6975 C 0 0 0 0 0 0 7.1021 1.2326 -0.5698 C 0 0 0 0 0 0 6.8706 2.6323 -0.2592 N 0 0 0 0 0 0 7.8463 3.6080 -0.0215 C 0 0 0 0 0 0 9.2529 3.4990 -0.0177 C 0 0 0 0 0 0 10.0486 4.6280 0.2502 C 0 0 0 0 0 0 9.4418 5.8692 0.5155 C 0 0 0 0 0 0 8.0383 5.9825 0.5139 C 0 0 0 0 0 0 7.2171 4.8623 0.2478 C 0 0 0 0 0 0 5.8004 4.6365 0.1725 C 0 0 0 0 0 0 5.6302 3.2609 -0.1394 C 0 0 0 0 0 0 4.4099 2.6642 -0.2918 N 0 0 0 0 0 0 3.4296 3.5539 -0.1029 C 0 0 0 0 0 0 3.5180 4.8599 0.1872 N 0 0 0 0 0 0 4.7292 5.4261 0.3324 N 0 0 0 0 0 0 1.7669 2.9507 -0.2728 S 0 0 0 0 0 0 2.0103 1.1565 -0.0448 C 0 0 0 0 0 0 0.7214 0.3446 0.0518 C 0 0 0 0 0 0 0.7918 -0.8425 0.3589 O 0 0 0 0 0 0 -0.4264 0.9983 -0.2009 N 0 0 0 0 0 0 -1.7652 0.5235 -0.1876 C 0 0 0 0 0 0 -2.7910 1.4909 -0.0998 C 0 0 0 0 0 0 -4.1443 1.0981 -0.0958 C 0 0 0 0 0 0 -4.4748 -0.2656 -0.1921 C 0 0 0 0 0 0 -3.4652 -1.2409 -0.2902 C 0 0 0 0 0 0 -2.1119 -0.8472 -0.2927 C 0 0 0 0 0 0 -6.1992 -0.7475 -0.1695 S 0 0 0 0 0 0 -6.9388 0.0343 -1.1680 O 0 0 0 0 0 0 -6.2829 -2.2130 -0.1277 O 0 0 0 0 0 0 -6.7165 -0.2042 1.3545 N 0 0 0 0 0 0 8.2211 0.7672 1.2438 H 0 0 0 0 0 0 6.4908 0.4514 1.3680 H 0 0 0 0 0 0 7.5220 -0.6425 0.4506 H 0 0 0 0 0 0 6.2396 0.8428 -1.1121 H 0 0 0 0 0 0 7.9532 1.1607 -1.2473 H 0 0 0 0 0 0 9.7271 2.5495 -0.2187 H 0 0 0 0 0 0 11.1259 4.5423 0.2528 H 0 0 0 0 0 0 10.0524 6.7367 0.7214 H 0 0 0 0 0 0 7.5763 6.9375 0.7192 H 0 0 0 0 0 0 2.5844 0.9900 0.8673 H 0 0 0 0 0 0 2.6020 0.7640 -0.8722 H 0 0 0 0 0 0 -0.2996 1.9865 -0.3706 H 0 0 0 0 0 0 -2.5508 2.5421 -0.0282 H 0 0 0 0 0 0 -4.9357 1.8301 -0.0230 H 0 0 0 0 0 0 -3.7308 -2.2852 -0.3680 H 0 0 0 0 0 0 -1.3584 -1.6154 -0.3840 H 0 0 0 0 0 0 -6.3462 -0.8325 2.0640 H 0 0 0 0 0 0 -7.7339 -0.2166 1.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02745900 > -19.3006 > 0.000135177 > 1 > ZINC02745900-888 $$$$ ZINC02745940 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.0172 5.1900 -2.5436 C 0 0 0 0 0 0 5.7096 6.5117 -2.1746 C 0 0 0 0 0 0 5.7656 6.7792 -0.6543 C 0 0 1 0 0 0 6.1424 5.8786 -0.1678 H 0 0 0 0 0 0 6.7342 7.9292 -0.3125 C 0 0 0 0 0 0 6.8105 8.9079 -1.0519 O 0 0 0 0 0 0 7.4777 7.7670 0.7972 N 0 0 0 0 0 0 8.1533 8.7433 1.5775 C 0 0 0 0 0 0 7.9793 10.1401 1.4071 C 0 0 0 0 0 0 8.5753 11.0449 2.3079 C 0 0 0 0 0 0 9.3468 10.5586 3.3793 C 0 0 0 0 0 0 9.5467 9.1764 3.5457 C 0 0 0 0 0 0 8.9481 8.2720 2.6462 C 0 0 0 0 0 0 10.0601 11.7085 4.5520 S 0 0 0 0 0 0 9.2269 12.9179 4.5819 O 0 0 0 0 0 0 10.4330 11.0051 5.7862 O 0 0 0 0 0 0 11.5089 12.1598 3.7899 N 0 0 0 0 0 0 4.0924 7.0837 0.0193 S 0 0 0 0 0 0 4.5115 7.5584 1.6740 C 0 0 0 0 0 0 4.3392 8.8543 1.9511 N 0 0 0 0 0 0 4.9531 9.1668 3.1269 C 0 0 0 0 0 0 5.6404 8.2267 3.9418 C 0 0 0 0 0 0 6.2032 8.9746 5.0366 C 0 0 0 0 0 0 7.0079 8.6617 6.1563 C 0 0 0 0 0 0 7.4442 9.6690 7.0384 C 0 0 0 0 0 0 7.0746 11.0089 6.8194 C 0 0 0 0 0 0 6.2637 11.3453 5.7205 C 0 0 0 0 0 0 5.8314 10.3398 4.8344 C 0 0 0 0 0 0 5.0492 10.4324 3.6855 N 0 0 0 0 0 0 4.6531 11.2732 3.2933 H 0 0 0 0 0 0 5.6902 6.9368 3.5772 N 0 0 0 0 0 0 5.1270 6.6072 2.4006 N 0 0 0 0 0 0 3.9752 5.1808 -2.2224 H 0 0 0 0 0 0 5.0269 5.0373 -3.6231 H 0 0 0 0 0 0 5.5171 4.3371 -2.0839 H 0 0 0 0 0 0 5.2007 7.3395 -2.6715 H 0 0 0 0 0 0 6.7223 6.4993 -2.5809 H 0 0 0 0 0 0 7.3954 6.8591 1.2332 H 0 0 0 0 0 0 7.3608 10.5418 0.6182 H 0 0 0 0 0 0 8.4234 12.1083 2.1970 H 0 0 0 0 0 0 10.1371 8.8201 4.3774 H 0 0 0 0 0 0 9.0809 7.2116 2.8061 H 0 0 0 0 0 0 11.2962 12.8081 3.0357 H 0 0 0 0 0 0 12.1100 12.5973 4.4844 H 0 0 0 0 0 0 7.3058 7.6370 6.3242 H 0 0 0 0 0 0 8.0752 9.4165 7.8786 H 0 0 0 0 0 0 7.4244 11.7814 7.4895 H 0 0 0 0 0 0 5.9930 12.3783 5.5552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 32 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 31 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END > ZINC02745940 > 3_S_18_5_2_4 > -23.1172 > 6.5572e-05 > 1 > 3_S_18_5_2_4 > 3_S_18_5_2_4 > ZINC02745940-889 $$$$ ZINC02745941 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.8982 -3.5990 -5.6188 C 0 0 0 0 0 0 5.5830 -4.4856 -4.5654 C 0 0 0 0 0 0 4.6363 -5.0228 -3.4682 C 0 0 2 0 0 0 3.8034 -5.5241 -3.9627 H 0 0 0 0 0 0 4.0623 -3.9113 -2.5652 C 0 0 0 0 0 0 4.7740 -2.9711 -2.2189 O 0 0 0 0 0 0 2.7679 -4.0404 -2.2212 N 0 0 0 0 0 0 2.0586 -3.4431 -1.1446 C 0 0 0 0 0 0 2.6832 -2.7113 -0.1029 C 0 0 0 0 0 0 1.9307 -2.2649 1.0014 C 0 0 0 0 0 0 0.5538 -2.5460 1.0687 C 0 0 0 0 0 0 -0.0825 -3.2506 0.0311 C 0 0 0 0 0 0 0.6711 -3.6991 -1.0718 C 0 0 0 0 0 0 -0.3903 -2.0205 2.4966 S 0 0 0 0 0 0 -1.6450 -2.7795 2.5795 O 0 0 0 0 0 0 0.5205 -1.9192 3.6446 O 0 0 0 0 0 0 -0.8100 -0.4255 2.0930 N 0 0 0 0 0 0 5.4828 -6.3073 -2.4827 S 0 0 0 0 0 0 4.2581 -6.5862 -1.2321 C 0 0 0 0 0 0 4.5744 -6.1260 -0.0181 N 0 0 0 0 0 0 3.4716 -6.1231 0.7826 C 0 0 0 0 0 0 2.1896 -6.5825 0.3755 C 0 0 0 0 0 0 1.3004 -6.3338 1.4810 C 0 0 0 0 0 0 -0.0811 -6.5193 1.7182 C 0 0 0 0 0 0 -0.6692 -6.1082 2.9299 C 0 0 0 0 0 0 0.1187 -5.5106 3.9309 C 0 0 0 0 0 0 1.4979 -5.3265 3.7255 C 0 0 0 0 0 0 2.0863 -5.7319 2.5120 C 0 0 0 0 0 0 3.4073 -5.6378 2.0800 N 0 0 0 0 0 0 4.1821 -5.2465 2.5940 H 0 0 0 0 0 0 2.0188 -7.0800 -0.8583 N 0 0 0 0 0 0 3.0811 -7.0577 -1.6837 N 0 0 0 0 0 0 4.4876 -2.6918 -5.1740 H 0 0 0 0 0 0 5.6113 -3.2908 -6.3839 H 0 0 0 0 0 0 4.0866 -4.1288 -6.1181 H 0 0 0 0 0 0 6.4041 -3.9332 -4.1050 H 0 0 0 0 0 0 6.0462 -5.3302 -5.0764 H 0 0 0 0 0 0 2.2829 -4.7992 -2.6790 H 0 0 0 0 0 0 3.7448 -2.5132 -0.1068 H 0 0 0 0 0 0 2.4080 -1.7299 1.8090 H 0 0 0 0 0 0 -1.1395 -3.4628 0.1018 H 0 0 0 0 0 0 0.1763 -4.2691 -1.8450 H 0 0 0 0 0 0 0.0068 0.1692 2.2092 H 0 0 0 0 0 0 -1.5634 -0.1298 2.7096 H 0 0 0 0 0 0 -0.6948 -6.9663 0.9497 H 0 0 0 0 0 0 -1.7303 -6.2386 3.0882 H 0 0 0 0 0 0 -0.3390 -5.1819 4.8532 H 0 0 0 0 0 0 2.0930 -4.8580 4.4963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 32 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 31 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END > ZINC02745941 > 3_R_18_5_2_4 > -23.2383 > 0.000104231 > 1 > 3_R_18_5_2_4 > 3_R_18_5_2_4 > ZINC02745941-890 $$$$ ZINC02746374 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.3485 13.0596 -1.0326 C 0 0 0 0 0 0 -0.9913 11.5922 -1.3186 C 0 0 0 0 0 0 -0.4898 10.8227 -0.0765 C 0 0 1 0 0 0 -1.1949 11.0000 0.7366 H 0 0 0 0 0 0 -0.4382 9.3034 -0.3242 C 0 0 0 0 0 0 -0.1465 8.8720 -1.4376 O 0 0 0 0 0 0 -0.7621 8.5218 0.7211 N 0 0 0 0 0 0 -0.3795 7.1778 0.9744 C 0 0 0 0 0 0 -0.9222 6.5571 2.1184 C 0 0 0 0 0 0 -0.4763 5.2844 2.5216 C 0 0 0 0 0 0 0.5337 4.6204 1.7965 C 0 0 0 0 0 0 1.0480 5.2194 0.6245 C 0 0 0 0 0 0 0.5987 6.4891 0.2183 C 0 0 0 0 0 0 0.9727 3.3568 2.2689 N 0 0 0 0 0 0 2.2001 2.8207 2.1640 C 0 0 0 0 0 0 3.1586 3.3699 1.6248 O 0 0 0 0 0 0 2.3848 1.4488 2.7969 C 0 0 0 0 0 0 1.1352 11.4535 0.4735 S 0 0 0 0 0 0 1.4722 10.3197 1.7940 C 0 0 0 0 0 0 2.4601 9.4497 1.5644 N 0 0 0 0 0 0 2.4846 8.4984 2.5421 C 0 0 0 0 0 0 1.5990 8.4777 3.6542 C 0 0 0 0 0 0 1.9402 7.3098 4.4257 C 0 0 0 0 0 0 1.4599 6.7168 5.6164 C 0 0 0 0 0 0 2.0168 5.5189 6.1059 C 0 0 0 0 0 0 3.0659 4.8911 5.4084 C 0 0 0 0 0 0 3.5628 5.4623 4.2226 C 0 0 0 0 0 0 3.0086 6.6611 3.7342 C 0 0 0 0 0 0 3.3265 7.3967 2.5945 N 0 0 0 0 0 0 4.0152 7.1517 1.8986 H 0 0 0 0 0 0 0.6681 9.4342 3.7860 N 0 0 0 0 0 0 0.5973 10.3633 2.8159 N 0 0 0 0 0 0 -0.4802 13.6230 -0.6896 H 0 0 0 0 0 0 -1.7202 13.5490 -1.9331 H 0 0 0 0 0 0 -2.1224 13.1388 -0.2688 H 0 0 0 0 0 0 -0.2349 11.5487 -2.1041 H 0 0 0 0 0 0 -1.8716 11.0926 -1.7264 H 0 0 0 0 0 0 -1.1376 9.0119 1.5206 H 0 0 0 0 0 0 -1.6609 7.0674 2.7191 H 0 0 0 0 0 0 -0.8889 4.8432 3.4168 H 0 0 0 0 0 0 1.8058 4.7258 0.0335 H 0 0 0 0 0 0 1.0543 6.9301 -0.6557 H 0 0 0 0 0 0 0.3125 2.8402 2.8265 H 0 0 0 0 0 0 2.2466 1.5054 3.8765 H 0 0 0 0 0 0 1.6718 0.7352 2.3842 H 0 0 0 0 0 0 3.3903 1.0744 2.6021 H 0 0 0 0 0 0 0.6526 7.1932 6.1534 H 0 0 0 0 0 0 1.6380 5.0820 7.0187 H 0 0 0 0 0 0 3.4918 3.9709 5.7815 H 0 0 0 0 0 0 4.3598 4.9716 3.6815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 32 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 31 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END > ZINC02746374 > 3_S_18_5_2_4 > -9.98052 > 0.000121109 > 1 > 3_S_18_5_2_4 > 3_S_18_5_2_4 > ZINC02746374-891 $$$$ ZINC02746375 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.3493 6.9782 6.3094 C 0 0 0 0 0 0 -4.0518 8.0251 5.4288 C 0 0 0 0 0 0 -4.8938 7.4308 4.2771 C 0 0 2 0 0 0 -5.5902 6.7113 4.7096 H 0 0 0 0 0 0 -4.0416 6.6997 3.2192 C 0 0 0 0 0 0 -2.9664 7.1752 2.8607 O 0 0 0 0 0 0 -4.5490 5.5423 2.7586 N 0 0 0 0 0 0 -4.2341 4.8178 1.5783 C 0 0 0 0 0 0 -4.9399 3.6166 1.3639 C 0 0 0 0 0 0 -4.7775 2.8893 0.1706 C 0 0 0 0 0 0 -3.9074 3.3600 -0.8400 C 0 0 0 0 0 0 -3.1779 4.5455 -0.6129 C 0 0 0 0 0 0 -3.3400 5.2734 0.5812 C 0 0 0 0 0 0 -3.7019 2.6956 -2.0799 N 0 0 0 0 0 0 -4.4607 1.7658 -2.6859 C 0 0 0 0 0 0 -5.5029 1.2981 -2.2353 O 0 0 0 0 0 0 -3.9601 1.2875 -4.0417 C 0 0 0 0 0 0 -5.9283 8.7322 3.5200 S 0 0 0 0 0 0 -6.5689 7.8445 2.1252 C 0 0 0 0 0 0 -6.0981 8.2416 0.9396 N 0 0 0 0 0 0 -6.4334 7.3363 -0.0219 C 0 0 0 0 0 0 -7.2000 6.1637 0.2173 C 0 0 0 0 0 0 -7.2630 5.4600 -1.0388 C 0 0 0 0 0 0 -7.8252 4.2396 -1.4781 C 0 0 0 0 0 0 -7.6814 3.8139 -2.8127 C 0 0 0 0 0 0 -6.9776 4.6080 -3.7371 C 0 0 0 0 0 0 -6.4109 5.8288 -3.3270 C 0 0 0 0 0 0 -6.5461 6.2508 -1.9898 C 0 0 0 0 0 0 -6.0633 7.3938 -1.3567 N 0 0 0 0 0 0 -5.5109 8.1277 -1.7725 H 0 0 0 0 0 0 -7.6657 5.9113 1.4503 N 0 0 0 0 0 0 -7.3245 6.7724 2.4269 N 0 0 0 0 0 0 -2.6231 6.3971 5.7397 H 0 0 0 0 0 0 -2.8101 7.4612 7.1248 H 0 0 0 0 0 0 -4.0654 6.2851 6.7515 H 0 0 0 0 0 0 -3.3094 8.7148 5.0235 H 0 0 0 0 0 0 -4.6997 8.6293 6.0645 H 0 0 0 0 0 0 -5.3956 5.2411 3.2195 H 0 0 0 0 0 0 -5.6372 3.2497 2.1029 H 0 0 0 0 0 0 -5.3429 1.9779 0.0502 H 0 0 0 0 0 0 -2.4997 4.9253 -1.3624 H 0 0 0 0 0 0 -2.7873 6.1937 0.6936 H 0 0 0 0 0 0 -2.9039 3.0068 -2.6085 H 0 0 0 0 0 0 -2.9563 0.8717 -3.9563 H 0 0 0 0 0 0 -4.6164 0.5105 -4.4349 H 0 0 0 0 0 0 -3.9445 2.1110 -4.7553 H 0 0 0 0 0 0 -8.3563 3.6170 -0.7730 H 0 0 0 0 0 0 -8.1009 2.8670 -3.1216 H 0 0 0 0 0 0 -6.8692 4.2745 -4.7589 H 0 0 0 0 0 0 -5.8685 6.4331 -4.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 32 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 31 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END > ZINC02746375 > 3_R_18_5_2_4 > -9.23339 > 0.00012773 > 1 > 3_R_18_5_2_4 > 3_R_18_5_2_4 > ZINC02746375-892 $$$$ ZINC02748289 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.5681 1.9599 -0.3383 C 0 0 0 0 0 0 2.2710 1.1681 -0.1443 C 0 0 0 0 0 0 2.2163 -0.2487 -0.2911 C 0 0 0 0 0 0 0.9516 -0.8959 -0.1916 C 0 0 0 0 0 0 0.7873 -2.3011 -0.3294 C 0 0 0 0 0 0 -0.4831 -2.8948 -0.2165 C 0 0 0 0 0 0 -1.6088 -2.0962 0.0386 C 0 0 0 0 0 0 -1.4517 -0.7069 0.1804 C 0 0 0 0 0 0 -0.1892 -0.0938 0.0689 C 0 0 0 0 0 0 -0.1146 1.2355 0.2327 N 0 0 0 0 0 0 1.0685 1.8586 0.1318 C 0 0 0 0 0 0 0.9875 3.3164 0.3477 C 0 0 0 0 0 0 1.6895 3.9358 1.4039 C 0 0 0 0 0 0 1.6149 5.3282 1.6079 C 0 0 0 0 0 0 0.8243 6.1347 0.7529 C 0 0 0 0 0 0 0.1168 5.5161 -0.2956 C 0 0 0 0 0 0 0.1947 4.1239 -0.4943 C 0 0 0 0 0 0 0.6928 7.5003 0.8748 O 0 0 0 0 0 0 1.3786 8.1477 1.9362 C 0 0 0 0 0 0 3.4735 -1.0402 -0.5296 C 0 0 0 0 0 0 3.5984 -1.7634 -1.5161 O 0 0 0 0 0 0 4.3837 -0.8997 0.4475 N 0 0 0 0 0 0 5.6769 -1.4729 0.5710 C 0 0 0 0 0 0 6.4032 -2.0069 -0.5235 C 0 0 0 0 0 0 7.6922 -2.5425 -0.3282 C 0 0 0 0 0 0 8.2611 -2.5390 0.9588 C 0 0 0 0 0 0 7.5540 -2.0053 2.0511 C 0 0 0 0 0 0 6.2662 -1.4681 1.8551 C 0 0 0 0 0 0 9.8925 -3.2251 1.2305 S 0 0 0 0 0 0 10.4032 -3.7541 -0.0406 O 0 0 0 0 0 0 10.6828 -2.2967 2.0483 O 0 0 0 0 0 0 9.5670 -4.5772 2.2054 N 0 0 0 0 0 0 4.2200 1.5069 -1.0859 H 0 0 0 0 0 0 3.3727 2.9707 -0.6979 H 0 0 0 0 0 0 4.1174 2.0390 0.5999 H 0 0 0 0 0 0 1.6226 -2.9537 -0.5359 H 0 0 0 0 0 0 -0.5934 -3.9650 -0.3317 H 0 0 0 0 0 0 -2.5882 -2.5453 0.1245 H 0 0 0 0 0 0 -2.3106 -0.0848 0.3792 H 0 0 0 0 0 0 2.2894 3.3299 2.0661 H 0 0 0 0 0 0 2.1714 5.7524 2.4291 H 0 0 0 0 0 0 -0.4954 6.1169 -0.9522 H 0 0 0 0 0 0 -0.3601 3.6623 -1.2982 H 0 0 0 0 0 0 1.0479 7.7788 2.9080 H 0 0 0 0 0 0 2.4585 8.0214 1.8486 H 0 0 0 0 0 0 1.1683 9.2166 1.9009 H 0 0 0 0 0 0 4.0663 -0.3194 1.2076 H 0 0 0 0 0 0 5.9980 -2.0100 -1.5249 H 0 0 0 0 0 0 8.2467 -2.9499 -1.1613 H 0 0 0 0 0 0 8.0115 -2.0116 3.0302 H 0 0 0 0 0 0 5.7360 -1.0598 2.7035 H 0 0 0 0 0 0 9.1670 -5.3081 1.6215 H 0 0 0 0 0 0 10.4458 -4.8889 2.6129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02748289 > -30.3311 > 0.000100427 > 1 > ZINC02748289-893 $$$$ ZINC02748596 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.2494 3.2755 -1.2672 C 0 0 0 0 0 0 -3.3806 2.0723 -0.6764 C 0 0 0 0 0 0 -4.6794 1.3756 -0.6081 C 0 0 0 0 0 0 -4.7518 -0.0222 -0.7986 C 0 0 0 0 0 0 -5.9910 -0.6865 -0.7504 C 0 0 0 0 0 0 -7.1720 0.0397 -0.5121 C 0 0 0 0 0 0 -7.1243 1.4357 -0.3166 C 0 0 0 0 0 0 -5.8727 2.0965 -0.3772 C 0 0 0 0 0 0 -8.3615 2.1032 -0.1011 N 0 0 0 0 0 0 -8.5981 3.3405 0.3669 C 0 0 0 0 0 0 -7.7437 4.1058 0.8084 O 0 0 0 0 0 0 -10.0524 3.7146 0.4255 C 0 0 0 0 0 0 -10.9546 3.3096 -0.5877 C 0 0 0 0 0 0 -12.3121 3.6840 -0.5226 C 0 0 0 0 0 0 -12.7776 4.4723 0.5467 C 0 0 0 0 0 0 -11.8838 4.8930 1.5490 C 0 0 0 0 0 0 -10.5262 4.5203 1.4850 C 0 0 0 0 0 0 -14.4390 4.9273 0.6233 Cl 0 0 0 0 0 0 -2.3418 1.4108 -0.0405 N 0 0 0 0 0 0 -1.0582 1.9339 0.0709 N 0 0 0 0 0 0 -0.1287 1.3092 0.8024 C 0 0 0 0 0 0 -0.3641 0.2734 1.4255 O 0 0 0 0 0 0 1.2065 1.9850 0.8940 C 0 0 0 0 0 0 1.7112 2.7511 -0.1860 C 0 0 0 0 0 0 2.9720 3.3637 -0.0788 C 0 0 0 0 0 0 3.7348 3.2067 1.0868 C 0 0 0 0 0 0 3.2552 2.4357 2.1566 C 0 0 0 0 0 0 1.9914 1.8208 2.0605 C 0 0 0 0 0 0 4.0394 2.3045 3.2682 O 0 0 0 0 0 0 4.9561 3.7953 1.1970 O 0 0 0 0 0 0 3.4920 4.1157 -1.0834 O 0 0 0 0 0 0 -4.0949 3.7576 -1.7370 H 0 0 0 0 0 0 -2.3126 3.8085 -1.3042 H 0 0 0 0 0 0 -3.8556 -0.5916 -0.9996 H 0 0 0 0 0 0 -6.0348 -1.7554 -0.9012 H 0 0 0 0 0 0 -8.1131 -0.4899 -0.4788 H 0 0 0 0 0 0 -5.8052 3.1650 -0.2417 H 0 0 0 0 0 0 -9.1921 1.5683 -0.2920 H 0 0 0 0 0 0 -10.6141 2.7248 -1.4300 H 0 0 0 0 0 0 -12.9990 3.3746 -1.2969 H 0 0 0 0 0 0 -12.2393 5.5057 2.3647 H 0 0 0 0 0 0 -9.8427 4.8543 2.2539 H 0 0 0 0 0 0 -2.5177 0.5741 0.5078 H 0 0 0 0 0 0 -0.8894 2.8084 -0.4010 H 0 0 0 0 0 0 1.1505 2.8693 -1.1017 H 0 0 0 0 0 0 1.6103 1.2200 2.8746 H 0 0 0 0 0 0 3.6535 1.7490 3.9297 H 0 0 0 0 0 0 5.2728 3.5423 2.0574 H 0 0 0 0 0 0 4.3435 4.4071 -0.7747 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC02748596 > -25.0877 > 7.36763e-05 > 1 > ZINC02748596-894 $$$$ ZINC02749750 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 0.5717 -2.6947 1.6243 C 0 0 0 0 0 0 1.4570 -2.2515 0.7114 C 0 0 0 0 0 0 1.5149 -0.8334 0.3081 C 0 0 0 0 0 0 0.3320 -0.0750 0.1604 C 0 0 0 0 0 0 0.3887 1.2813 -0.2151 C 0 0 0 0 0 0 1.6334 1.8982 -0.4418 C 0 0 0 0 0 0 2.8195 1.1560 -0.2888 C 0 0 0 0 0 0 2.7591 -0.2004 0.0854 C 0 0 0 0 0 0 1.6891 3.1873 -0.7994 N 0 0 0 0 0 0 2.3455 -3.0753 0.0381 N 0 0 0 0 0 0 2.4227 -4.4476 0.2401 N 0 0 0 0 0 0 3.2069 -5.1983 -0.5409 C 0 0 0 0 0 0 3.8729 -4.7147 -1.4558 O 0 0 0 0 0 0 3.2465 -6.7018 -0.2654 C 0 0 0 0 0 0 4.6846 -7.2222 -0.0835 C 0 0 0 0 0 0 4.7467 -8.7494 0.1063 C 0 0 0 0 0 0 6.1697 -9.2408 0.3741 C 0 0 0 0 0 0 6.8396 -8.7462 1.2802 O 0 0 0 0 0 0 6.6414 -10.2211 -0.4038 N 0 0 0 0 0 0 7.9273 -10.7091 -0.2084 N 0 0 0 0 0 0 8.4366 -11.8121 -0.8756 C 0 0 0 0 0 0 7.7381 -12.5299 -1.7759 C 0 0 0 0 0 0 9.8081 -12.1848 -0.4793 C 0 0 0 0 0 0 10.7915 -11.1902 -0.2745 C 0 0 0 0 0 0 12.1048 -11.5418 0.0929 C 0 0 0 0 0 0 12.4520 -12.8959 0.2570 C 0 0 0 0 0 0 11.4837 -13.8959 0.0481 C 0 0 0 0 0 0 10.1716 -13.5408 -0.3206 C 0 0 0 0 0 0 13.6996 -13.2316 0.6082 N 0 0 0 0 0 0 0.5013 -3.7319 1.9107 H 0 0 0 0 0 0 -0.1084 -2.0120 2.1131 H 0 0 0 0 0 0 -0.6312 -0.5347 0.3226 H 0 0 0 0 0 0 -0.5302 1.8376 -0.3260 H 0 0 0 0 0 0 3.7828 1.6167 -0.4507 H 0 0 0 0 0 0 3.6800 -0.7497 0.2139 H 0 0 0 0 0 0 0.8517 3.7141 -0.9998 H 0 0 0 0 0 0 2.5637 3.6252 -1.0497 H 0 0 0 0 0 0 2.9085 -2.7214 -0.7303 H 0 0 0 0 0 0 1.8790 -4.8138 1.0057 H 0 0 0 0 0 0 2.6500 -6.9372 0.6165 H 0 0 0 0 0 0 2.7725 -7.2033 -1.1095 H 0 0 0 0 0 0 5.2909 -6.9436 -0.9477 H 0 0 0 0 0 0 5.1402 -6.7239 0.7745 H 0 0 0 0 0 0 4.1315 -9.0447 0.9566 H 0 0 0 0 0 0 4.3354 -9.2515 -0.7699 H 0 0 0 0 0 0 6.1216 -10.6336 -1.1624 H 0 0 0 0 0 0 8.4414 -10.2739 0.5525 H 0 0 0 0 0 0 8.1779 -13.3902 -2.2597 H 0 0 0 0 0 0 6.7263 -12.2846 -2.0566 H 0 0 0 0 0 0 10.5475 -10.1471 -0.4118 H 0 0 0 0 0 0 12.8381 -10.7629 0.2411 H 0 0 0 0 0 0 11.7348 -14.9394 0.1678 H 0 0 0 0 0 0 9.4393 -14.3200 -0.4691 H 0 0 0 0 0 0 13.9480 -14.1876 0.8168 H 0 0 0 0 0 0 14.3848 -12.5294 0.8463 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC02749750 > -30.9653 > 9.32212e-05 > 1 > ZINC02749750-895 $$$$ ZINC02750701 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.5568 -0.1046 -0.4284 C 0 0 0 0 0 0 -4.5223 -0.8855 -0.9684 C 0 0 0 0 0 0 -3.1903 -0.4429 -0.8857 C 0 0 0 0 0 0 -2.8680 0.7801 -0.2462 C 0 0 0 0 0 0 -3.9185 1.5722 0.3090 C 0 0 0 0 0 0 -5.2553 1.1179 0.1986 C 0 0 0 0 0 0 -3.6536 2.8960 0.9832 C 0 0 0 0 0 0 -2.7478 3.6454 0.6295 O 0 0 0 0 0 0 -4.4101 3.1824 2.0362 N 0 0 0 0 0 0 -1.5240 1.2557 -0.1905 N 0 0 0 0 0 0 -0.3672 0.5733 -0.2169 C 0 0 0 0 0 0 -0.2846 -0.6519 -0.2898 O 0 0 0 0 0 0 0.9001 1.4273 -0.1240 C 0 0 0 0 0 0 2.1976 0.6043 -0.1735 C 0 0 0 0 0 0 3.6606 1.6733 -0.0592 S 0 0 0 0 0 0 4.9665 0.4156 -0.1537 C 0 0 0 0 0 0 6.3629 1.0549 -0.0847 C 0 0 0 0 0 0 7.5037 0.0367 -0.1592 C 0 0 0 0 0 0 7.2567 -1.1657 -0.2402 O 0 0 0 0 0 0 8.7419 0.5553 -0.1100 N 0 0 0 0 0 0 10.0095 -0.0985 -0.1442 C 0 0 0 0 0 0 10.1741 -1.3525 -0.7839 C 0 0 0 0 0 0 11.4347 -1.9720 -0.8451 C 0 0 0 0 0 0 12.5559 -1.3404 -0.2832 C 0 0 0 0 0 0 12.4121 -0.0898 0.3443 C 0 0 0 0 0 0 11.1477 0.5419 0.4332 C 0 0 0 0 0 0 11.0532 1.8878 1.1091 C 0 0 0 0 0 0 10.2643 2.7544 0.7431 O 0 0 0 0 0 0 11.8224 2.0662 2.1765 N 0 0 0 0 0 0 -6.5816 -0.4388 -0.5058 H 0 0 0 0 0 0 -4.7473 -1.8213 -1.4593 H 0 0 0 0 0 0 -2.4243 -1.0574 -1.3353 H 0 0 0 0 0 0 -6.0697 1.7145 0.5823 H 0 0 0 0 0 0 -5.0974 2.5188 2.3520 H 0 0 0 0 0 0 -4.2371 4.0457 2.5247 H 0 0 0 0 0 0 -1.4456 2.2546 -0.0329 H 0 0 0 0 0 0 0.8938 2.1475 -0.9427 H 0 0 0 0 0 0 0.8657 1.9992 0.8037 H 0 0 0 0 0 0 2.2207 -0.1159 0.6458 H 0 0 0 0 0 0 2.2476 0.0332 -1.1018 H 0 0 0 0 0 0 4.8342 -0.2941 0.6644 H 0 0 0 0 0 0 4.8528 -0.1443 -1.0832 H 0 0 0 0 0 0 6.4789 1.7662 -0.9029 H 0 0 0 0 0 0 6.4609 1.6183 0.8437 H 0 0 0 0 0 0 8.7972 1.5553 0.0508 H 0 0 0 0 0 0 9.3399 -1.8560 -1.2499 H 0 0 0 0 0 0 11.5392 -2.9285 -1.3365 H 0 0 0 0 0 0 13.5270 -1.8108 -0.3441 H 0 0 0 0 0 0 13.2930 0.3895 0.7452 H 0 0 0 0 0 0 12.4072 1.3144 2.5012 H 0 0 0 0 0 0 11.7596 2.9438 2.6661 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02750701 > -25.3452 > 5.60989e-05 > 1 > ZINC02750701-896 $$$$ ZINC02751526 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 6.1865 11.7777 0.9673 C 0 0 0 0 0 0 4.9556 12.3179 0.8850 C 0 0 0 0 0 0 4.8422 13.7675 0.9411 C 0 0 0 0 0 0 3.6808 14.4497 0.8714 C 0 0 0 0 0 0 3.5175 15.9146 0.9239 C 0 0 0 0 0 0 4.6098 16.8042 1.0595 C 0 0 0 0 0 0 4.3993 18.1965 1.1045 C 0 0 0 0 0 0 3.0954 18.7175 1.0147 C 0 0 0 0 0 0 2.0018 17.8427 0.8796 C 0 0 0 0 0 0 2.2141 16.4511 0.8348 C 0 0 0 0 0 0 3.8194 11.5316 0.7506 N 0 0 0 0 0 0 3.8422 10.1437 0.6893 N 0 0 0 0 0 0 2.7021 9.4584 0.5582 C 0 0 0 0 0 0 1.6073 10.0194 0.4876 O 0 0 0 0 0 0 2.8155 7.9382 0.4990 C 0 0 0 0 0 0 1.4488 7.2417 0.3346 C 0 0 0 0 0 0 1.5571 5.7200 0.2634 C 0 0 0 0 0 0 2.6573 5.1772 0.3433 O 0 0 0 0 0 0 0.3945 5.0667 0.0969 N 0 0 0 0 0 0 0.1538 3.6678 -0.0045 C 0 0 0 0 0 0 1.0544 2.6813 0.4638 C 0 0 0 0 0 0 0.7369 1.3158 0.3433 C 0 0 0 0 0 0 -0.4830 0.9218 -0.2375 C 0 0 0 0 0 0 -1.4018 1.8911 -0.7001 C 0 0 0 0 0 0 -1.0720 3.2609 -0.5731 C 0 0 0 0 0 0 -2.6856 1.4825 -1.3046 N 0 3 0 0 0 0 -2.9261 0.2834 -1.4003 O 0 0 0 0 0 0 -3.4534 2.3627 -1.6811 O 0 5 0 0 0 0 7.0619 12.4030 1.0717 H 0 0 0 0 0 0 6.3639 10.7144 0.9343 H 0 0 0 0 0 0 5.7591 14.3264 1.0460 H 0 0 0 0 0 0 2.7602 13.8966 0.7664 H 0 0 0 0 0 0 5.6224 16.4400 1.1311 H 0 0 0 0 0 0 5.2412 18.8655 1.2082 H 0 0 0 0 0 0 2.9344 19.7854 1.0492 H 0 0 0 0 0 0 0.9989 18.2382 0.8103 H 0 0 0 0 0 0 1.3626 15.7942 0.7307 H 0 0 0 0 0 0 2.8932 11.9414 0.6881 H 0 0 0 0 0 0 4.7509 9.7107 0.7492 H 0 0 0 0 0 0 3.3022 7.5913 1.4116 H 0 0 0 0 0 0 3.4706 7.6724 -0.3319 H 0 0 0 0 0 0 0.9611 7.5983 -0.5738 H 0 0 0 0 0 0 0.7982 7.5048 1.1699 H 0 0 0 0 0 0 -0.4118 5.6602 -0.0194 H 0 0 0 0 0 0 1.9936 2.9472 0.9264 H 0 0 0 0 0 0 1.4325 0.5697 0.7002 H 0 0 0 0 0 0 -0.7148 -0.1304 -0.3246 H 0 0 0 0 0 0 -1.7724 4.0036 -0.9269 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02751526 > -18.6171 > 0.000111408 > 1 > ZINC02751526-897 $$$$ ZINC02752483 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5262 9.2253 1.3702 C 0 0 0 0 0 0 1.7440 9.9315 1.3823 C 0 0 0 0 0 0 2.9306 9.3085 0.9327 C 0 0 0 0 0 0 2.8846 7.9712 0.4842 C 0 0 0 0 0 0 1.6601 7.2629 0.4518 C 0 0 0 0 0 0 0.4856 7.8958 0.9100 C 0 0 0 0 0 0 1.5594 5.9132 0.0241 N 0 0 0 0 0 0 2.3074 5.2668 -0.8857 C 0 0 0 0 0 0 3.2706 5.7492 -1.4764 O 0 0 0 0 0 0 1.9213 3.8336 -1.1131 C 0 0 0 0 0 0 0.5658 3.4300 -1.1088 C 0 0 0 0 0 0 0.2272 2.0839 -1.3435 C 0 0 0 0 0 0 1.2377 1.1355 -1.5934 C 0 0 0 0 0 0 2.5981 1.5210 -1.6196 C 0 0 0 0 0 0 2.9250 2.8764 -1.3820 C 0 0 0 0 0 0 3.6565 0.5257 -1.8913 N 0 3 0 0 0 0 3.3171 -0.6326 -2.1133 O 0 0 0 0 0 0 4.8242 0.9007 -1.8781 O 0 5 0 0 0 0 4.2442 10.0315 0.9713 C 0 0 0 0 0 0 5.2814 9.4516 1.2878 O 0 0 0 0 0 0 4.1976 11.3155 0.5863 N 0 0 0 0 0 0 5.2765 12.1338 0.5578 N 0 0 0 0 0 0 5.1089 13.3328 0.1267 C 0 0 0 0 0 0 6.2060 14.3208 0.0464 C 0 0 0 0 0 0 5.8780 15.6077 -0.4366 C 0 0 0 0 0 0 6.8581 16.6114 -0.5455 C 0 0 0 0 0 0 8.1858 16.3424 -0.1720 C 0 0 0 0 0 0 8.5302 15.0671 0.3103 C 0 0 0 0 0 0 7.5549 14.0567 0.4221 C 0 0 0 0 0 0 7.9657 12.8442 0.8975 O 0 0 0 0 0 0 6.4271 18.1723 -1.1373 Cl 0 0 0 0 0 0 -0.3778 9.7007 1.7232 H 0 0 0 0 0 0 1.7629 10.9431 1.7622 H 0 0 0 0 0 0 3.8076 7.5007 0.1726 H 0 0 0 0 0 0 -0.4580 7.3698 0.9099 H 0 0 0 0 0 0 0.7935 5.3802 0.3997 H 0 0 0 0 0 0 -0.2256 4.1472 -0.9436 H 0 0 0 0 0 0 -0.8093 1.7770 -1.3407 H 0 0 0 0 0 0 0.9656 0.1053 -1.7746 H 0 0 0 0 0 0 3.9604 3.1897 -1.4062 H 0 0 0 0 0 0 3.3195 11.7018 0.2781 H 0 0 0 0 0 0 4.1188 13.6555 -0.2003 H 0 0 0 0 0 0 4.8655 15.8417 -0.7308 H 0 0 0 0 0 0 8.9392 17.1120 -0.2553 H 0 0 0 0 0 0 9.5511 14.8592 0.5970 H 0 0 0 0 0 0 7.2573 12.2076 0.9316 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC02752483 > 24.5708 > 8.45131e-05 > 1 > ZINC02752483-898 $$$$ ZINC02752593 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3786 1.7891 1.7287 C 0 0 0 0 0 0 2.3395 2.7552 1.7402 O 0 0 0 0 0 0 1.1776 2.4877 1.0446 C 0 0 0 0 0 0 0.9586 1.2880 0.3250 C 0 0 0 0 0 0 -0.2495 1.0804 -0.3618 C 0 0 0 0 0 0 -1.2514 2.0659 -0.3378 C 0 0 0 0 0 0 -1.0630 3.2726 0.3710 C 0 0 0 0 0 0 0.1652 3.4770 1.0648 C 0 0 0 0 0 0 0.4127 4.6241 1.7701 O 0 0 0 0 0 0 -2.1774 4.2454 0.3366 C 0 0 0 0 0 0 -2.1396 5.3851 0.9298 N 0 0 0 0 0 0 -3.2271 6.1859 0.8252 N 0 0 0 0 0 0 -3.3052 7.4165 1.3530 C 0 0 0 0 0 0 -2.3756 7.9702 1.9372 O 0 0 0 0 0 0 -4.6088 8.1227 1.1256 C 0 0 0 0 0 0 -5.8388 7.4367 1.2490 C 0 0 0 0 0 0 -7.0535 8.1242 1.0660 C 0 0 0 0 0 0 -7.0480 9.4979 0.7594 C 0 0 0 0 0 0 -5.8286 10.1946 0.6265 C 0 0 0 0 0 0 -4.6113 9.5026 0.8299 C 0 0 0 0 0 0 -5.8890 11.5841 0.3428 N 0 0 0 0 0 0 -4.9963 12.3422 -0.3157 C 0 0 0 0 0 0 -3.9181 11.9431 -0.7496 O 0 0 0 0 0 0 -5.3783 13.7896 -0.4503 C 0 0 0 0 0 0 -6.7202 14.1781 -0.6712 C 0 0 0 0 0 0 -7.0525 15.5408 -0.8128 C 0 0 0 0 0 0 -6.0537 16.5403 -0.7467 C 0 0 0 0 0 0 -4.7117 16.1452 -0.5420 C 0 0 0 0 0 0 -4.3774 14.7834 -0.4011 C 0 0 0 0 0 0 -6.4055 17.9678 -0.8954 N 0 3 0 0 0 0 -5.5034 18.7972 -0.8356 O 0 0 0 0 0 0 -7.5854 18.2573 -1.0691 O 0 5 0 0 0 0 4.2180 2.1598 2.3168 H 0 0 0 0 0 0 3.0537 0.8486 2.1755 H 0 0 0 0 0 0 3.7414 1.6054 0.7167 H 0 0 0 0 0 0 1.7047 0.5098 0.2849 H 0 0 0 0 0 0 -0.4066 0.1616 -0.9085 H 0 0 0 0 0 0 -2.1716 1.8832 -0.8738 H 0 0 0 0 0 0 -0.3063 5.2437 1.7138 H 0 0 0 0 0 0 -3.0679 3.9625 -0.2273 H 0 0 0 0 0 0 -4.0102 5.8289 0.3013 H 0 0 0 0 0 0 -5.8605 6.3880 1.5091 H 0 0 0 0 0 0 -7.9924 7.5996 1.1702 H 0 0 0 0 0 0 -7.9903 10.0087 0.6248 H 0 0 0 0 0 0 -3.6619 10.0178 0.7696 H 0 0 0 0 0 0 -6.7323 12.0604 0.6139 H 0 0 0 0 0 0 -7.5040 13.4388 -0.7514 H 0 0 0 0 0 0 -8.0826 15.8213 -0.9815 H 0 0 0 0 0 0 -3.9294 16.8897 -0.4965 H 0 0 0 0 0 0 -3.3442 14.4976 -0.2538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02752593 > 41.4321 > 0.000113913 > 1 > ZINC02752593-899 $$$$ ZINC02752615 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.2915 3.6199 -0.9196 C 0 0 0 0 0 0 -3.3923 2.2991 -0.6756 C 0 0 0 0 0 0 -4.6734 1.5798 -0.8115 C 0 0 0 0 0 0 -4.7109 0.2778 -1.3584 C 0 0 0 0 0 0 -5.9336 -0.4055 -1.4936 C 0 0 0 0 0 0 -7.1338 0.2097 -1.0932 C 0 0 0 0 0 0 -7.1228 1.5171 -0.5646 C 0 0 0 0 0 0 -5.8858 2.1903 -0.4188 C 0 0 0 0 0 0 -8.3705 2.0717 -0.1687 N 0 0 0 0 0 0 -8.7075 3.3585 0.0321 C 0 0 0 0 0 0 -7.9611 4.3123 -0.1807 O 0 0 0 0 0 0 -10.1025 3.6123 0.4566 C 0 0 0 0 0 0 -10.8353 4.7707 0.4146 C 0 0 0 0 0 0 -12.1543 4.6237 0.9391 C 0 0 0 0 0 0 -12.4106 3.3533 1.3861 C 0 0 0 0 0 0 -11.0289 2.3103 1.1766 S 0 0 0 0 0 0 -2.3385 1.5165 -0.2307 N 0 0 0 0 0 0 -1.0692 2.0220 0.0282 N 0 0 0 0 0 0 -0.1334 1.2554 0.5991 C 0 0 0 0 0 0 -0.3514 0.0941 0.9459 O 0 0 0 0 0 0 1.1851 1.9141 0.8749 C 0 0 0 0 0 0 1.6827 2.9334 0.0256 C 0 0 0 0 0 0 2.9282 3.5250 0.3000 C 0 0 0 0 0 0 3.6829 3.0996 1.4021 C 0 0 0 0 0 0 3.2105 2.0785 2.2406 C 0 0 0 0 0 0 1.9620 1.4818 1.9764 C 0 0 0 0 0 0 3.9864 1.6916 3.2970 O 0 0 0 0 0 0 4.8894 3.6663 1.6730 O 0 0 0 0 0 0 3.4410 4.5122 -0.4796 O 0 0 0 0 0 0 -4.1494 4.1884 -1.2512 H 0 0 0 0 0 0 -2.3699 4.1675 -0.8027 H 0 0 0 0 0 0 -3.8002 -0.2006 -1.6889 H 0 0 0 0 0 0 -5.9505 -1.4013 -1.9119 H 0 0 0 0 0 0 -8.0632 -0.3290 -1.2079 H 0 0 0 0 0 0 -5.8476 3.1784 0.0137 H 0 0 0 0 0 0 -9.1272 1.4180 -0.0521 H 0 0 0 0 0 0 -10.4611 5.7073 0.0259 H 0 0 0 0 0 0 -12.8547 5.4464 0.9719 H 0 0 0 0 0 0 -13.3182 2.9690 1.8307 H 0 0 0 0 0 0 -2.4952 0.5602 0.0729 H 0 0 0 0 0 0 -0.9153 2.9876 -0.2165 H 0 0 0 0 0 0 1.1285 3.2634 -0.8409 H 0 0 0 0 0 0 1.5868 0.6909 2.6108 H 0 0 0 0 0 0 3.6073 0.9810 3.7933 H 0 0 0 0 0 0 5.2030 3.2143 2.4486 H 0 0 0 0 0 0 4.2825 4.7349 -0.0957 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02752615 > -23.2132 > 6.26939e-05 > 1 > ZINC02752615-900 $$$$ ZINC02753084 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.7558 -0.1808 0.5858 C 0 0 0 0 0 0 2.5854 1.2278 0.5345 O 0 0 0 0 0 0 1.3139 1.7235 0.3454 C 0 0 0 0 0 0 0.1560 0.9190 0.2175 C 0 0 0 0 0 0 -1.1028 1.5177 0.0272 C 0 0 0 0 0 0 -1.2168 2.9193 -0.0343 C 0 0 0 0 0 0 -0.0775 3.7456 0.0912 C 0 0 0 0 0 0 1.1783 3.1243 0.2798 C 0 0 0 0 0 0 -0.1969 5.2179 0.0393 C 0 0 0 0 0 0 -1.3131 5.8954 0.5546 C 0 0 0 0 0 0 -1.3726 7.3036 0.4821 C 0 0 0 0 0 0 -0.2874 7.9958 -0.1233 C 0 0 0 0 0 0 -0.2480 9.4079 -0.2638 C 0 0 0 0 0 0 0.8489 10.0402 -0.8773 C 0 0 0 0 0 0 1.9197 9.2719 -1.3615 C 0 0 0 0 0 0 1.8830 7.8728 -1.2294 C 0 0 0 0 0 0 0.7958 7.2196 -0.6179 C 0 0 0 0 0 0 0.8243 5.8768 -0.5351 N 0 0 0 0 0 0 -2.5746 7.9935 1.0601 C 0 0 0 0 0 0 -2.4931 8.9913 1.7721 O 0 0 0 0 0 0 -3.7383 7.4332 0.7223 N 0 0 0 0 0 0 -5.0360 7.9125 1.1635 C 0 0 0 0 0 0 -6.1650 7.1315 0.5148 C 0 0 0 0 0 0 -6.2167 6.9948 -0.8911 C 0 0 0 0 0 0 -7.2588 6.2617 -1.4940 C 0 0 0 0 0 0 -8.2465 5.6646 -0.6873 C 0 0 0 0 0 0 -8.2086 5.8035 0.7128 C 0 0 0 0 0 0 -7.1661 6.5373 1.3143 C 0 0 0 0 0 0 -9.5836 4.7413 -1.4394 S 0 0 0 0 0 0 -9.6051 5.0324 -2.8786 O 0 0 0 0 0 0 -9.5667 3.3619 -0.9373 O 0 0 0 0 0 0 -10.9681 5.4813 -0.7892 N 0 0 0 0 0 0 2.2067 -0.6185 1.4205 H 0 0 0 0 0 0 2.4398 -0.6547 -0.3445 H 0 0 0 0 0 0 3.8115 -0.4100 0.7299 H 0 0 0 0 0 0 0.2070 -0.1581 0.2597 H 0 0 0 0 0 0 -1.9827 0.8993 -0.0750 H 0 0 0 0 0 0 -2.1889 3.3613 -0.1926 H 0 0 0 0 0 0 2.0608 3.7401 0.3775 H 0 0 0 0 0 0 -2.0953 5.3356 1.0463 H 0 0 0 0 0 0 -1.0486 10.0353 0.0978 H 0 0 0 0 0 0 0.8690 11.1178 -0.9726 H 0 0 0 0 0 0 2.7659 9.7518 -1.8322 H 0 0 0 0 0 0 2.7003 7.2741 -1.6004 H 0 0 0 0 0 0 -3.7032 6.6242 0.1230 H 0 0 0 0 0 0 -5.0953 7.8412 2.2512 H 0 0 0 0 0 0 -5.1451 8.9688 0.9097 H 0 0 0 0 0 0 -5.4616 7.4558 -1.5125 H 0 0 0 0 0 0 -7.3062 6.1528 -2.5683 H 0 0 0 0 0 0 -8.9797 5.3403 1.3119 H 0 0 0 0 0 0 -7.1390 6.6366 2.3903 H 0 0 0 0 0 0 -11.1043 6.3765 -1.2531 H 0 0 0 0 0 0 -11.7614 4.8672 -0.9594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02753084 > -60.7946 > 0.000102875 > 1 > ZINC02753084-901 $$$$ ZINC02753447 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.5528 -0.4548 0.2868 C 0 0 0 0 0 0 2.4584 0.8680 0.0525 C 0 0 0 0 0 0 3.6441 1.7459 0.0602 C 0 0 0 0 0 0 3.7744 2.7851 -0.8904 C 0 0 0 0 0 0 4.9115 3.6171 -0.8926 C 0 0 0 0 0 0 5.9330 3.4167 0.0532 C 0 0 0 0 0 0 5.8181 2.3825 0.9994 C 0 0 0 0 0 0 4.6814 1.5500 1.0005 C 0 0 0 0 0 0 7.0254 4.2154 0.0511 F 0 0 0 0 0 0 1.2581 1.5272 -0.1617 N 0 0 0 0 0 0 0.0226 0.8887 -0.1601 N 0 0 0 0 0 0 -1.1084 1.5952 -0.2681 C 0 0 0 0 0 0 -1.1119 2.8244 -0.3398 O 0 0 0 0 0 0 -2.3845 0.8045 -0.2191 C 0 0 0 0 0 0 -2.4685 -0.4878 -0.7883 C 0 0 0 0 0 0 -3.6799 -1.2076 -0.7486 C 0 0 0 0 0 0 -4.8264 -0.6466 -0.1390 C 0 0 0 0 0 0 -4.7488 0.6557 0.3993 C 0 0 0 0 0 0 -3.5383 1.3750 0.3595 C 0 0 0 0 0 0 -6.1313 -1.3897 -0.1029 C 0 0 0 0 0 0 -7.2122 -0.8010 -0.1353 O 0 0 0 0 0 0 -6.0452 -2.7174 0.0376 N 0 0 0 0 0 0 -7.1948 -3.4963 0.1155 N 0 0 0 0 0 0 -7.1821 -4.8814 0.0656 C 0 0 0 0 0 0 -6.0592 -5.6146 -0.0569 C 0 0 0 0 0 0 -8.5185 -5.5058 0.0996 C 0 0 0 0 0 0 -9.5168 -5.0179 0.9747 C 0 0 0 0 0 0 -10.7899 -5.6200 1.0178 C 0 0 0 0 0 0 -11.0778 -6.7194 0.1892 C 0 0 0 0 0 0 -10.0914 -7.2178 -0.6806 C 0 0 0 0 0 0 -8.8179 -6.6161 -0.7225 C 0 0 0 0 0 0 -12.3002 -7.2980 0.2305 F 0 0 0 0 0 0 3.5126 -0.9201 0.4603 H 0 0 0 0 0 0 1.6928 -1.1052 0.3088 H 0 0 0 0 0 0 3.0074 2.9431 -1.6346 H 0 0 0 0 0 0 5.0060 4.4082 -1.6215 H 0 0 0 0 0 0 6.6043 2.2317 1.7240 H 0 0 0 0 0 0 4.6049 0.7656 1.7388 H 0 0 0 0 0 0 1.2178 2.5417 -0.2070 H 0 0 0 0 0 0 0.0331 -0.1113 -0.0440 H 0 0 0 0 0 0 -1.6127 -0.9290 -1.2788 H 0 0 0 0 0 0 -3.7246 -2.1838 -1.2096 H 0 0 0 0 0 0 -5.6257 1.1085 0.8422 H 0 0 0 0 0 0 -3.4960 2.3740 0.7722 H 0 0 0 0 0 0 -5.1671 -3.2008 0.1331 H 0 0 0 0 0 0 -8.0681 -2.9793 0.0619 H 0 0 0 0 0 0 -6.1035 -6.6933 -0.1043 H 0 0 0 0 0 0 -5.0775 -5.1713 -0.1089 H 0 0 0 0 0 0 -9.3079 -4.1849 1.6301 H 0 0 0 0 0 0 -11.5477 -5.2439 1.6889 H 0 0 0 0 0 0 -10.3160 -8.0619 -1.3154 H 0 0 0 0 0 0 -8.0744 -7.0060 -1.4018 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02753447 > 0.587446 > 7.18848e-05 > 1 > ZINC02753447-902 $$$$ ZINC02754594 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.5537 2.0505 0.0414 C 0 0 0 0 0 0 8.5282 3.5236 0.4160 C 0 0 0 0 0 0 9.6501 4.2648 0.4396 C 0 0 0 0 0 0 9.7257 5.7348 0.8072 C 0 0 0 0 0 0 11.0531 6.3332 0.4827 C 0 0 0 0 0 0 11.4667 7.2810 -0.4118 C 0 0 0 0 0 0 12.8717 7.4143 -0.2335 C 0 0 0 0 0 0 13.2106 6.5379 0.7578 C 0 0 0 0 0 0 12.1122 5.8709 1.2050 O 0 0 0 0 0 0 7.2878 4.0552 0.7351 N 0 0 0 0 0 0 6.1067 3.3254 0.6656 N 0 0 0 0 0 0 4.9325 3.8989 0.9509 C 0 0 0 0 0 0 4.8362 5.0895 1.2509 O 0 0 0 0 0 0 3.7199 3.0244 0.8066 C 0 0 0 0 0 0 2.4904 3.5914 0.4095 C 0 0 0 0 0 0 1.3398 2.7896 0.2808 C 0 0 0 0 0 0 1.3973 1.4059 0.5496 C 0 0 0 0 0 0 2.6227 0.8399 0.9760 C 0 0 0 0 0 0 3.7726 1.6432 1.1042 C 0 0 0 0 0 0 0.1936 0.6630 0.4154 N 0 0 0 0 0 0 0.0225 -0.6645 0.2973 C 0 0 0 0 0 0 0.9303 -1.4846 0.1768 O 0 0 0 0 0 0 -1.4120 -1.1034 0.2048 C 0 0 0 0 0 0 -2.4234 -0.4677 0.9618 C 0 0 0 0 0 0 -3.7604 -0.9063 0.8743 C 0 0 0 0 0 0 -4.1127 -1.9920 0.0390 C 0 0 0 0 0 0 -3.0951 -2.6344 -0.7033 C 0 0 0 0 0 0 -1.7579 -2.1979 -0.6166 C 0 0 0 0 0 0 -5.5150 -2.4494 -0.0512 N 0 3 0 0 0 0 -5.7695 -3.3980 -0.7865 O 0 0 0 0 0 0 -6.3605 -1.8560 0.6112 O 0 5 0 0 0 0 8.0447 1.8869 -0.9090 H 0 0 0 0 0 0 9.5781 1.6917 -0.0671 H 0 0 0 0 0 0 8.0781 1.4400 0.8097 H 0 0 0 0 0 0 10.5953 3.8001 0.1936 H 0 0 0 0 0 0 8.9351 6.2823 0.2936 H 0 0 0 0 0 0 9.5390 5.8338 1.8769 H 0 0 0 0 0 0 10.8353 7.8121 -1.1093 H 0 0 0 0 0 0 13.5492 8.0686 -0.7627 H 0 0 0 0 0 0 14.1393 6.2745 1.2436 H 0 0 0 0 0 0 7.1731 5.0287 1.0010 H 0 0 0 0 0 0 6.1906 2.3675 0.3621 H 0 0 0 0 0 0 2.4313 4.6510 0.2007 H 0 0 0 0 0 0 0.4148 3.2526 -0.0310 H 0 0 0 0 0 0 2.7024 -0.2088 1.2229 H 0 0 0 0 0 0 4.6893 1.1859 1.4472 H 0 0 0 0 0 0 -0.6552 1.2004 0.3588 H 0 0 0 0 0 0 -2.1840 0.3490 1.6282 H 0 0 0 0 0 0 -4.5213 -0.4100 1.4601 H 0 0 0 0 0 0 -3.3383 -3.4721 -1.3417 H 0 0 0 0 0 0 -0.9906 -2.7070 -1.1846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02754594 > 18.7051 > 6.73308e-05 > 1 > ZINC02754594-903 $$$$ ZINC02759883 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.4007 5.9517 -0.3634 C 0 0 0 0 0 0 -0.2001 5.3627 -0.2044 C 0 0 0 0 0 0 -0.0572 3.8968 -0.1279 C 0 0 0 0 0 0 1.0161 3.2469 -0.7795 C 0 0 0 0 0 0 1.1491 1.8461 -0.7178 C 0 0 0 0 0 0 0.2076 1.0800 -0.0060 C 0 0 0 0 0 0 -0.8676 1.7143 0.6417 C 0 0 0 0 0 0 -1.0008 3.1161 0.5778 C 0 0 0 0 0 0 -1.7739 0.9621 1.3292 O 0 0 0 0 0 0 0.9860 6.0620 -0.0477 N 0 0 0 0 0 0 1.0618 7.4508 -0.0436 N 0 0 0 0 0 0 2.2157 8.0691 0.2318 C 0 0 0 0 0 0 3.2400 7.4517 0.5244 O 0 0 0 0 0 0 2.1712 9.5705 0.2387 C 0 0 0 0 0 0 1.3490 10.2837 -0.6649 C 0 0 0 0 0 0 1.3341 11.6932 -0.6559 C 0 0 0 0 0 0 2.1412 12.4120 0.2568 C 0 0 0 0 0 0 2.9846 11.6987 1.1352 C 0 0 0 0 0 0 2.9995 10.2901 1.1262 C 0 0 0 0 0 0 2.1540 13.9139 0.2693 C 0 0 0 0 0 0 3.1647 14.5495 0.5702 O 0 0 0 0 0 0 0.9875 14.5113 0.0008 N 0 0 0 0 0 0 0.8824 15.8981 0.0143 N 0 0 0 0 0 0 -0.3176 16.5742 -0.1379 C 0 0 0 0 0 0 -1.5053 15.9625 -0.3081 C 0 0 0 0 0 0 -0.2060 18.0416 -0.0415 C 0 0 0 0 0 0 0.8551 18.7227 -0.6812 C 0 0 0 0 0 0 0.9583 20.1250 -0.6006 C 0 0 0 0 0 0 -0.0011 20.8616 0.1185 C 0 0 0 0 0 0 -1.0644 20.1961 0.7546 C 0 0 0 0 0 0 -1.1678 18.7929 0.6717 C 0 0 0 0 0 0 -1.9882 20.9199 1.4493 O 0 0 0 0 0 0 -1.5240 7.0226 -0.3961 H 0 0 0 0 0 0 -2.2984 5.3598 -0.4701 H 0 0 0 0 0 0 1.7386 3.8195 -1.3433 H 0 0 0 0 0 0 1.9714 1.3576 -1.2197 H 0 0 0 0 0 0 0.3089 0.0053 0.0421 H 0 0 0 0 0 0 -1.8221 3.6029 1.0815 H 0 0 0 0 0 0 -2.4484 1.4691 1.7528 H 0 0 0 0 0 0 1.8476 5.5819 0.1978 H 0 0 0 0 0 0 0.2069 7.9482 -0.2315 H 0 0 0 0 0 0 0.7404 9.7579 -1.3866 H 0 0 0 0 0 0 0.7145 12.2152 -1.3709 H 0 0 0 0 0 0 3.6287 12.2361 1.8182 H 0 0 0 0 0 0 3.6549 9.7578 1.8023 H 0 0 0 0 0 0 0.1434 13.9984 -0.1940 H 0 0 0 0 0 0 1.7333 16.3931 0.2675 H 0 0 0 0 0 0 -2.4148 16.5370 -0.4101 H 0 0 0 0 0 0 -1.6061 14.8899 -0.3550 H 0 0 0 0 0 0 1.5910 18.1729 -1.2504 H 0 0 0 0 0 0 1.7714 20.6374 -1.0935 H 0 0 0 0 0 0 0.0773 21.9374 0.1812 H 0 0 0 0 0 0 -1.9800 18.2822 1.1665 H 0 0 0 0 0 0 -2.6530 20.3931 1.8641 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02759883 > -1.71281 > 0.000114435 > 1 > ZINC02759883-904 $$$$ ZINC02760054 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.5601 -4.5746 1.4338 C 0 0 0 0 0 0 -4.0567 -3.1538 1.5879 C 0 0 0 0 0 0 -4.7616 -2.2370 2.3890 C 0 0 0 0 0 0 -4.2889 -0.9205 2.5302 C 0 0 0 0 0 0 -3.1088 -0.5024 1.8765 C 0 0 0 0 0 0 -2.3902 -1.4224 1.0706 C 0 0 0 0 0 0 -2.8764 -2.7476 0.9343 C 0 0 0 0 0 0 -1.2424 -0.9730 0.4553 O 0 0 0 0 0 0 -0.4725 -1.8717 -0.3338 C 0 0 0 0 0 0 0.7122 -1.1034 -0.8341 C 0 0 0 0 0 0 1.7571 -1.4051 -1.6635 C 0 0 0 0 0 0 2.5605 -0.2308 -1.7429 C 0 0 0 0 0 0 1.9547 0.7091 -0.9559 C 0 0 0 0 0 0 0.8282 0.1827 -0.3982 O 0 0 0 0 0 0 2.3100 2.1058 -0.6445 C 0 0 0 0 0 0 3.3062 2.6306 -1.1388 O 0 0 0 0 0 0 1.4472 2.7009 0.1947 N 0 0 0 0 0 0 1.4271 4.0179 0.7238 C 0 0 0 0 0 0 0.2589 4.4089 1.4159 C 0 0 0 0 0 0 0.1597 5.6966 1.9788 C 0 0 0 0 0 0 1.2350 6.5949 1.8574 C 0 0 0 0 0 0 2.4078 6.2189 1.1766 C 0 0 0 0 0 0 2.5059 4.9311 0.6119 C 0 0 0 0 0 0 1.0847 8.2316 2.5678 S 0 0 0 0 0 0 0.5575 8.1259 3.9340 O 0 0 0 0 0 0 2.3055 8.9927 2.2732 O 0 0 0 0 0 0 -0.1431 8.9315 1.6257 N 0 0 0 0 0 0 -2.6262 0.9384 2.0547 C 0 0 0 0 0 0 -3.6523 1.9500 1.5205 C 0 0 0 0 0 0 -2.2519 1.2311 3.5159 C 0 0 0 0 0 0 -4.0388 -5.2354 2.1268 H 0 0 0 0 0 0 -5.6292 -4.6370 1.6393 H 0 0 0 0 0 0 -4.3924 -4.9371 0.4193 H 0 0 0 0 0 0 -5.6659 -2.5366 2.8991 H 0 0 0 0 0 0 -4.8400 -0.2277 3.1484 H 0 0 0 0 0 0 -2.3580 -3.4756 0.3302 H 0 0 0 0 0 0 -1.0572 -2.2433 -1.1763 H 0 0 0 0 0 0 -0.1377 -2.7210 0.2631 H 0 0 0 0 0 0 1.9234 -2.3532 -2.1541 H 0 0 0 0 0 0 3.4720 -0.0785 -2.3032 H 0 0 0 0 0 0 0.6830 2.0935 0.4530 H 0 0 0 0 0 0 -0.5733 3.7271 1.5190 H 0 0 0 0 0 0 -0.7308 6.0060 2.5069 H 0 0 0 0 0 0 3.2291 6.9158 1.0928 H 0 0 0 0 0 0 3.4222 4.6686 0.1046 H 0 0 0 0 0 0 0.2436 9.1663 0.7144 H 0 0 0 0 0 0 -0.4646 9.7705 2.1030 H 0 0 0 0 0 0 -1.7191 1.0857 1.4697 H 0 0 0 0 0 0 -3.8717 1.7597 0.4693 H 0 0 0 0 0 0 -4.5932 1.9027 2.0689 H 0 0 0 0 0 0 -3.2768 2.9705 1.5983 H 0 0 0 0 0 0 -1.4853 0.5383 3.8649 H 0 0 0 0 0 0 -1.8568 2.2411 3.6274 H 0 0 0 0 0 0 -3.1103 1.1371 4.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02760054 > -6.75687 > 8.33048e-05 > 1 > ZINC02760054-905 $$$$ ZINC02760205 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.2196 -5.6731 3.1757 C 0 0 0 0 0 0 -8.9933 -6.0506 1.7481 C 0 0 0 0 0 0 -8.1931 -5.5662 0.7424 C 0 0 0 0 0 0 -8.4683 -6.3770 -0.3986 C 0 0 0 0 0 0 -9.3958 -7.2973 -0.0025 C 0 0 0 0 0 0 -9.7238 -7.1123 1.3026 O 0 0 0 0 0 0 -7.2848 -4.4079 0.9023 C 0 0 0 0 0 0 -7.4805 -3.5508 1.7622 O 0 0 0 0 0 0 -6.2193 -4.4233 0.0852 N 0 0 0 0 0 0 -5.1625 -3.4819 -0.0477 C 0 0 0 0 0 0 -3.9907 -3.9119 -0.7043 C 0 0 0 0 0 0 -2.9086 -3.0300 -0.8894 C 0 0 0 0 0 0 -2.9748 -1.6991 -0.4235 C 0 0 0 0 0 0 -4.1563 -1.2648 0.2168 C 0 0 0 0 0 0 -5.2412 -2.1429 0.4028 C 0 0 0 0 0 0 -1.8455 -0.7712 -0.6239 C 0 0 0 0 0 0 -1.1202 -0.7688 -1.7587 C 0 0 0 0 0 0 -1.5733 0.0438 0.4637 N 0 0 0 0 0 0 -0.5141 0.9455 0.4960 N 0 0 0 0 0 0 -0.1732 1.5716 1.6277 C 0 0 0 0 0 0 -0.7740 1.3828 2.6853 O 0 0 0 0 0 0 1.0052 2.5472 1.5674 C 0 0 0 0 0 0 1.5324 2.5913 0.2410 O 0 0 0 0 0 0 2.6029 3.4212 -0.0057 C 0 0 0 0 0 0 3.2240 4.2368 0.9719 C 0 0 0 0 0 0 4.3174 5.0561 0.6261 C 0 0 0 0 0 0 4.8148 5.0811 -0.6969 C 0 0 0 0 0 0 4.1915 4.2656 -1.6685 C 0 0 0 0 0 0 3.0986 3.4465 -1.3237 C 0 0 0 0 0 0 5.9616 5.9412 -1.0564 N 0 3 0 0 0 0 6.3550 5.9254 -2.2185 O 0 0 0 0 0 0 6.4666 6.6302 -0.1758 O 0 5 0 0 0 0 -9.6881 -4.6910 3.2431 H 0 0 0 0 0 0 -9.8673 -6.3919 3.6775 H 0 0 0 0 0 0 -8.2757 -5.6314 3.7192 H 0 0 0 0 0 0 -8.0491 -6.2936 -1.3903 H 0 0 0 0 0 0 -9.9114 -8.1092 -0.4956 H 0 0 0 0 0 0 -6.1514 -5.2516 -0.4815 H 0 0 0 0 0 0 -3.9043 -4.9259 -1.0661 H 0 0 0 0 0 0 -2.0161 -3.3868 -1.3818 H 0 0 0 0 0 0 -4.2462 -0.2441 0.5592 H 0 0 0 0 0 0 -6.1282 -1.7605 0.8857 H 0 0 0 0 0 0 -1.3647 -1.4325 -2.5753 H 0 0 0 0 0 0 -0.2768 -0.1128 -1.9070 H 0 0 0 0 0 0 -2.0543 -0.0921 1.3482 H 0 0 0 0 0 0 -0.0231 1.1099 -0.3705 H 0 0 0 0 0 0 0.6531 3.5326 1.8758 H 0 0 0 0 0 0 1.7660 2.2125 2.2741 H 0 0 0 0 0 0 2.8837 4.2551 1.9962 H 0 0 0 0 0 0 4.7780 5.6713 1.3860 H 0 0 0 0 0 0 4.5525 4.2667 -2.6870 H 0 0 0 0 0 0 2.6354 2.8303 -2.0806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02760205 > 10.8645 > 9.6938e-05 > 1 > ZINC02760205-906 $$$$ ZINC02762072 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.0149 1.5509 0.3827 C 0 0 0 0 0 0 0.7108 2.3178 0.6256 C 0 0 0 0 0 0 -0.4415 1.4894 0.2691 N 0 0 2 0 0 0 -1.9918 2.2190 0.2800 S 0 0 0 0 0 0 -2.9612 1.1390 0.0545 O 0 0 0 0 0 0 -2.0582 3.0624 1.4818 O 0 0 0 0 0 0 -1.9427 3.2692 -1.1700 C 0 0 0 0 0 0 -1.9378 4.6697 -1.0335 C 0 0 0 0 0 0 -1.8822 5.4833 -2.1829 C 0 0 0 0 0 0 -1.8246 4.8967 -3.4724 C 0 0 0 0 0 0 -1.8424 3.4891 -3.5931 C 0 0 0 0 0 0 -1.8950 2.6752 -2.4441 C 0 0 0 0 0 0 -1.7849 5.6527 -4.6740 N 0 0 0 0 0 0 -1.4151 6.9282 -4.8710 C 0 0 0 0 0 0 -1.0136 7.6904 -3.9934 O 0 0 0 0 0 0 -1.4998 7.3755 -6.2749 C 0 0 0 0 0 0 -1.1583 8.5684 -6.8497 C 0 0 0 0 0 0 -1.4470 8.4479 -8.2376 C 0 0 0 0 0 0 -1.9477 7.1890 -8.4179 C 0 0 0 0 0 0 -1.9861 6.5227 -7.2283 O 0 0 0 0 0 0 -2.4451 6.4487 -9.6153 C 0 0 0 0 0 0 -1.5536 6.7625 -10.6752 O 0 0 0 0 0 0 -1.8466 6.3260 -11.9505 C 0 0 0 0 0 0 -2.8418 5.3481 -12.2125 C 0 0 0 0 0 0 -3.0863 4.9011 -13.5241 C 0 0 0 0 0 0 -2.3382 5.4182 -14.5946 C 0 0 0 0 0 0 -1.3499 6.3882 -14.3485 C 0 0 0 0 0 0 -1.0988 6.8562 -13.0379 C 0 0 0 0 0 0 -0.0617 7.8902 -12.8405 N 0 3 0 0 0 0 0.9218 7.8520 -13.5745 O 0 0 0 0 0 0 -0.2443 8.7608 -11.9952 O 0 5 0 0 0 0 2.8781 2.1667 0.6371 H 0 0 0 0 0 0 2.0659 0.6461 0.9891 H 0 0 0 0 0 0 2.1142 1.2614 -0.6642 H 0 0 0 0 0 0 0.6986 3.2334 0.0325 H 0 0 0 0 0 0 0.6290 2.6159 1.6725 H 0 0 0 0 0 0 -0.4911 0.6381 0.8261 H 0 0 0 0 0 0 -1.9785 5.1141 -0.0495 H 0 0 0 0 0 0 -1.8926 6.5552 -2.0499 H 0 0 0 0 0 0 -1.8072 3.0195 -4.5655 H 0 0 0 0 0 0 -1.9003 1.5978 -2.5246 H 0 0 0 0 0 0 -2.0168 5.1693 -5.5279 H 0 0 0 0 0 0 -0.7465 9.4182 -6.3241 H 0 0 0 0 0 0 -1.3022 9.1847 -9.0158 H 0 0 0 0 0 0 -2.4476 5.3758 -9.4185 H 0 0 0 0 0 0 -3.4620 6.7652 -9.8517 H 0 0 0 0 0 0 -3.4301 4.9113 -11.4204 H 0 0 0 0 0 0 -3.8456 4.1540 -13.7081 H 0 0 0 0 0 0 -2.5209 5.0732 -15.6027 H 0 0 0 0 0 0 -0.7785 6.7873 -15.1745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02762072 > 26.7556 > 0.000108707 > 1 > 3_R_4_2_37 > 3_R_4_2_37 > ZINC02762072-907 $$$$ ZINC02762506 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.4431 -11.8202 1.7154 C 0 0 0 0 0 0 -4.3307 -10.9356 1.1400 C 0 0 0 0 0 0 -3.1736 -10.7237 2.1265 C 0 0 0 0 0 0 -2.0827 -9.8470 1.5423 C 0 0 0 0 0 0 -2.1304 -8.4491 1.7100 C 0 0 0 0 0 0 -1.1183 -7.6375 1.1630 C 0 0 0 0 0 0 -0.0479 -8.2035 0.4424 C 0 0 0 0 0 0 -0.0063 -9.6105 0.2748 C 0 0 0 0 0 0 -1.0182 -10.4238 0.8214 C 0 0 0 0 0 0 0.8952 -7.3320 -0.0561 O 0 0 0 0 0 0 1.9975 -7.8716 -0.7767 C 0 0 0 0 0 0 2.8710 -6.7307 -1.2005 C 0 0 0 0 0 0 4.0413 -6.6622 -1.9046 C 0 0 0 0 0 0 4.3832 -5.2825 -1.9842 C 0 0 0 0 0 0 3.4007 -4.5989 -1.3237 C 0 0 0 0 0 0 2.4720 -5.4760 -0.8419 O 0 0 0 0 0 0 3.2207 -3.1552 -1.0820 C 0 0 0 0 0 0 4.0305 -2.3398 -1.5204 O 0 0 0 0 0 0 2.1193 -2.8529 -0.3764 N 0 0 0 0 0 0 1.6161 -1.5906 0.0364 C 0 0 0 0 0 0 2.3952 -0.4062 0.0657 C 0 0 0 0 0 0 1.8276 0.8079 0.5021 C 0 0 0 0 0 0 0.4833 0.8401 0.9168 C 0 0 0 0 0 0 -0.2980 -0.3293 0.8995 C 0 0 0 0 0 0 0.2706 -1.5430 0.4648 C 0 0 0 0 0 0 -0.2609 2.3758 1.4587 S 0 0 0 0 0 0 -0.9852 2.1522 2.7161 O 0 0 0 0 0 0 0.7241 3.4564 1.3228 O 0 0 0 0 0 0 -1.4354 2.6588 0.2648 N 0 0 0 0 0 0 -5.8740 -11.3787 2.6145 H 0 0 0 0 0 0 -6.2486 -11.9511 0.9921 H 0 0 0 0 0 0 -5.0668 -12.8103 1.9747 H 0 0 0 0 0 0 -4.7491 -9.9690 0.8560 H 0 0 0 0 0 0 -3.9499 -11.3860 0.2224 H 0 0 0 0 0 0 -2.7437 -11.6843 2.4138 H 0 0 0 0 0 0 -3.5427 -10.2681 3.0465 H 0 0 0 0 0 0 -2.9431 -7.9933 2.2567 H 0 0 0 0 0 0 -1.1621 -6.5669 1.2969 H 0 0 0 0 0 0 0.7894 -10.0949 -0.2693 H 0 0 0 0 0 0 -0.9750 -11.4945 0.6833 H 0 0 0 0 0 0 1.6514 -8.4146 -1.6571 H 0 0 0 0 0 0 2.5682 -8.5567 -0.1483 H 0 0 0 0 0 0 4.5854 -7.5015 -2.3128 H 0 0 0 0 0 0 5.2404 -4.8308 -2.4630 H 0 0 0 0 0 0 1.5614 -3.6648 -0.1542 H 0 0 0 0 0 0 3.4327 -0.4033 -0.2338 H 0 0 0 0 0 0 2.4201 1.7110 0.5242 H 0 0 0 0 0 0 -1.3276 -0.2819 1.2239 H 0 0 0 0 0 0 -0.3399 -2.4347 0.4588 H 0 0 0 0 0 0 -0.9662 2.9735 -0.5814 H 0 0 0 0 0 0 -2.0670 3.3777 0.6105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02762506 > -5.22783 > 9.78065e-05 > 1 > ZINC02762506-908 $$$$ ZINC02762782 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.6226 -2.6668 -0.0876 C 0 0 0 0 0 0 -4.5423 -2.9911 -0.9501 O 0 0 0 0 0 0 -3.3517 -2.3189 -0.7832 C 0 0 0 0 0 0 -2.2908 -2.6800 -1.6363 C 0 0 0 0 0 0 -1.0369 -2.0464 -1.5377 C 0 0 0 0 0 0 -0.8242 -1.0256 -0.5876 C 0 0 0 0 0 0 -1.8805 -0.6701 0.2829 C 0 0 0 0 0 0 -3.1341 -1.3068 0.1842 C 0 0 0 0 0 0 0.5224 -0.3674 -0.4874 C 0 0 0 0 0 0 1.5469 -1.0019 -0.7317 O 0 0 0 0 0 0 0.4783 0.9464 -0.2089 N 0 0 0 0 0 0 1.5470 1.8633 -0.0200 C 0 0 0 0 0 0 2.8698 1.4691 0.2912 C 0 0 0 0 0 0 3.8738 2.4374 0.4818 C 0 0 0 0 0 0 3.5808 3.8144 0.3694 C 0 0 0 0 0 0 2.2555 4.2041 0.0807 C 0 0 0 0 0 0 1.2484 3.2387 -0.1117 C 0 0 0 0 0 0 4.6365 4.8220 0.5766 C 0 0 0 0 0 0 4.4087 5.9536 1.2704 C 0 0 0 0 0 0 5.8402 4.5123 -0.0388 N 0 0 0 0 0 0 6.9445 5.3501 0.0668 N 0 0 2 0 0 0 8.0649 4.9868 1.3227 S 0 0 0 0 0 0 9.2546 5.8125 1.0742 O 0 0 0 0 0 0 7.3371 5.0827 2.5963 O 0 0 0 0 0 0 8.4699 3.2690 1.0121 C 0 0 0 0 0 0 7.7786 2.2531 1.7021 C 0 0 0 0 0 0 8.0820 0.9018 1.4404 C 0 0 0 0 0 0 9.0750 0.5743 0.4944 C 0 0 0 0 0 0 9.7670 1.5945 -0.1907 C 0 0 0 0 0 0 9.4641 2.9468 0.0680 C 0 0 0 0 0 0 -6.4831 -3.2859 -0.3411 H 0 0 0 0 0 0 -5.3721 -2.8624 0.9559 H 0 0 0 0 0 0 -5.9226 -1.6241 -0.1992 H 0 0 0 0 0 0 -2.4410 -3.4568 -2.3720 H 0 0 0 0 0 0 -0.2332 -2.3451 -2.1966 H 0 0 0 0 0 0 -1.7365 0.0817 1.0453 H 0 0 0 0 0 0 -3.9125 -1.0055 0.8682 H 0 0 0 0 0 0 -0.4511 1.3307 -0.1751 H 0 0 0 0 0 0 3.1372 0.4285 0.4004 H 0 0 0 0 0 0 4.8718 2.1109 0.7341 H 0 0 0 0 0 0 2.0077 5.2518 -0.0068 H 0 0 0 0 0 0 0.2457 3.5699 -0.3388 H 0 0 0 0 0 0 5.1673 6.7057 1.4238 H 0 0 0 0 0 0 3.4443 6.1462 1.7172 H 0 0 0 0 0 0 5.8854 3.6497 -0.5665 H 0 0 0 0 0 0 6.6763 6.3300 0.1346 H 0 0 0 0 0 0 7.0190 2.5198 2.4235 H 0 0 0 0 0 0 7.5553 0.1179 1.9662 H 0 0 0 0 0 0 9.3087 -0.4624 0.2958 H 0 0 0 0 0 0 10.5297 1.3403 -0.9131 H 0 0 0 0 0 0 9.9850 3.7399 -0.4495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02762782 > 15.582 > 0.000110012 > 1 > 21_R_22_20_46 > 21_R_22_20_46 > ZINC02762782-909 $$$$ ZINC02762803 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.3389 3.3445 5.6100 C 0 0 0 0 0 0 6.4451 2.3298 6.4894 C 0 0 0 0 0 0 6.7710 2.5629 7.9095 C 0 0 0 0 0 0 7.6344 1.6843 8.6010 C 0 0 0 0 0 0 7.9500 1.9100 9.9536 C 0 0 0 0 0 0 7.4137 3.0225 10.6275 C 0 0 0 0 0 0 6.5661 3.9243 9.9511 C 0 0 0 0 0 0 6.2434 3.6807 8.5940 C 0 0 0 0 0 0 6.0482 5.0189 10.6953 N 0 0 0 0 0 0 5.5249 6.1748 10.2527 C 0 0 0 0 0 0 5.5026 6.5348 9.0774 O 0 0 0 0 0 0 5.0462 7.0977 11.3378 C 0 0 0 0 0 0 4.4107 6.5957 12.4992 C 0 0 0 0 0 0 3.9546 7.4792 13.4986 C 0 0 0 0 0 0 4.1196 8.8681 13.3433 C 0 0 0 0 0 0 4.7351 9.3761 12.1847 C 0 0 0 0 0 0 5.1912 8.4948 11.1839 C 0 0 0 0 0 0 3.6815 9.7132 14.3050 F 0 0 0 0 0 0 6.2097 1.0032 6.1640 N 0 0 0 0 0 0 5.8108 0.5879 4.8975 N 0 0 0 0 0 0 5.3935 -0.6636 4.6838 C 0 0 0 0 0 0 5.3496 -1.5077 5.5798 O 0 0 0 0 0 0 4.9855 -0.9790 3.3009 C 0 0 0 0 0 0 4.5476 -2.1508 2.7486 C 0 0 0 0 0 0 4.2925 -1.8833 1.3746 C 0 0 0 0 0 0 4.5911 -0.5637 1.1798 C 0 0 0 0 0 0 5.0141 0.0001 2.3473 O 0 0 0 0 0 0 4.5337 0.3410 -0.0097 C 0 0 0 0 0 0 3.2265 0.9453 -0.2024 N 0 0 0 0 0 0 2.2883 1.3134 0.7414 C 0 0 0 0 0 0 1.2377 1.8760 0.0737 C 0 0 0 0 0 0 1.6330 1.8218 -1.2915 C 0 0 0 0 0 0 2.8269 1.2741 -1.4500 N 0 0 0 0 0 0 6.5187 4.3655 5.9168 H 0 0 0 0 0 0 6.0773 3.1936 4.5747 H 0 0 0 0 0 0 8.0695 0.8359 8.0923 H 0 0 0 0 0 0 8.6104 1.2305 10.4726 H 0 0 0 0 0 0 7.6708 3.1798 11.6649 H 0 0 0 0 0 0 5.5716 4.3377 8.0627 H 0 0 0 0 0 0 6.1188 4.9497 11.6967 H 0 0 0 0 0 0 4.2518 5.5348 12.6282 H 0 0 0 0 0 0 3.4691 7.0976 14.3848 H 0 0 0 0 0 0 4.8520 10.4431 12.0646 H 0 0 0 0 0 0 5.6556 8.8925 10.2918 H 0 0 0 0 0 0 6.1531 0.2938 6.8884 H 0 0 0 0 0 0 5.8550 1.2722 4.1579 H 0 0 0 0 0 0 4.4287 -3.0837 3.2814 H 0 0 0 0 0 0 3.9311 -2.5691 0.6213 H 0 0 0 0 0 0 4.7975 -0.2180 -0.9085 H 0 0 0 0 0 0 5.2664 1.1421 0.0883 H 0 0 0 0 0 0 2.4449 1.1427 1.7970 H 0 0 0 0 0 0 0.3253 2.2711 0.4942 H 0 0 0 0 0 0 1.0959 2.1653 -2.1643 H 0 0 0 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M END > ZINC02762803 > 15.4031 > 0.000138683 > 1 > ZINC02762803-910 $$$$ ZINC02762886 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.5957 5.2256 15.9265 C 0 0 0 0 0 0 9.8650 4.9625 14.4360 C 0 0 0 0 0 0 8.6979 5.3783 13.5358 C 0 0 0 0 0 0 7.9656 6.3039 13.8778 O 0 0 0 0 0 0 8.5523 4.6662 12.4049 N 0 0 0 0 0 0 7.5854 4.8005 11.3706 C 0 0 0 0 0 0 6.8119 5.9666 11.1607 C 0 0 0 0 0 0 5.8866 6.0263 10.1009 C 0 0 0 0 0 0 5.7217 4.9346 9.2214 C 0 0 0 0 0 0 6.4986 3.7739 9.4316 C 0 0 0 0 0 0 7.4242 3.7100 10.4908 C 0 0 0 0 0 0 4.7433 4.9944 8.1188 C 0 0 0 0 0 0 3.5413 5.5832 8.2678 C 0 0 0 0 0 0 5.1891 4.4469 6.9262 N 0 0 0 0 0 0 4.4413 4.4542 5.7539 N 0 0 0 0 0 0 4.9820 4.0506 4.5988 C 0 0 0 0 0 0 6.1353 3.6250 4.5246 O 0 0 0 0 0 0 4.0717 4.0701 3.4042 C 0 0 0 0 0 0 4.2307 3.1024 2.3885 C 0 0 0 0 0 0 3.3984 3.1139 1.2527 C 0 0 0 0 0 0 2.4012 4.1010 1.1152 C 0 0 0 0 0 0 2.2480 5.0814 2.1176 C 0 0 0 0 0 0 3.0813 5.0694 3.2535 C 0 0 0 0 0 0 1.5001 4.1053 -0.1093 C 0 0 0 0 0 0 0.4832 3.0676 -0.0473 N 0 0 0 0 0 0 -0.0945 2.4782 1.0636 C 0 0 0 0 0 0 -1.0100 1.5970 0.5761 C 0 0 0 0 0 0 -0.9539 1.7020 -0.8369 C 0 0 0 0 0 0 -0.0528 2.6033 -1.2050 N 0 0 0 0 0 0 -2.0380 0.5638 1.4987 Cl 0 0 0 0 0 0 10.4282 4.8836 16.5409 H 0 0 0 0 0 0 9.4566 6.2902 16.1206 H 0 0 0 0 0 0 8.6964 4.7082 16.2628 H 0 0 0 0 0 0 10.0792 3.9031 14.2930 H 0 0 0 0 0 0 10.7525 5.5116 14.1202 H 0 0 0 0 0 0 9.1955 3.8994 12.2983 H 0 0 0 0 0 0 6.9146 6.8345 11.7947 H 0 0 0 0 0 0 5.3117 6.9295 9.9601 H 0 0 0 0 0 0 6.3783 2.9159 8.7864 H 0 0 0 0 0 0 8.0009 2.8066 10.6247 H 0 0 0 0 0 0 3.2465 6.0068 9.2174 H 0 0 0 0 0 0 2.8248 5.6572 7.4653 H 0 0 0 0 0 0 6.1508 4.1363 6.8224 H 0 0 0 0 0 0 3.4807 4.7452 5.8361 H 0 0 0 0 0 0 4.9984 2.3461 2.4821 H 0 0 0 0 0 0 3.5289 2.3626 0.4861 H 0 0 0 0 0 0 1.4959 5.8511 2.0162 H 0 0 0 0 0 0 2.9615 5.8434 3.9978 H 0 0 0 0 0 0 2.1070 3.9561 -1.0040 H 0 0 0 0 0 0 1.0038 5.0701 -0.2184 H 0 0 0 0 0 0 0.1911 2.7268 2.0749 H 0 0 0 0 0 0 -1.5242 1.1733 -1.5869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 M END > ZINC02762886 > 6.65353 > 5.22241e-05 > 1 > ZINC02762886-911 $$$$ ZINC02762931 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -10.8549 -5.5482 3.6919 C 0 0 0 0 0 0 -9.8416 -6.4393 2.9658 C 0 0 0 0 0 0 -8.5751 -5.6850 2.6108 C 0 0 0 0 0 0 -7.4938 -5.6500 3.5133 C 0 0 0 0 0 0 -6.3204 -4.9458 3.1823 C 0 0 0 0 0 0 -6.2069 -4.2667 1.9530 C 0 0 0 0 0 0 -7.2988 -4.3034 1.0499 C 0 0 0 0 0 0 -8.4735 -5.0076 1.3794 C 0 0 0 0 0 0 -5.0218 -3.6054 1.7156 O 0 0 0 0 0 0 -4.8768 -2.8964 0.4918 C 0 0 0 0 0 0 -3.5141 -2.2375 0.3782 C 0 0 0 0 0 0 -2.3710 -2.8745 0.9034 C 0 0 0 0 0 0 -1.1031 -2.2735 0.7788 C 0 0 0 0 0 0 -0.9623 -1.0253 0.1345 C 0 0 0 0 0 0 -2.1077 -0.4005 -0.4135 C 0 0 0 0 0 0 -3.3754 -1.0038 -0.2906 C 0 0 0 0 0 0 0.3987 -0.4039 0.0038 C 0 0 0 0 0 0 1.3967 -1.1087 -0.1298 O 0 0 0 0 0 0 0.4106 0.9338 0.1331 N 0 0 0 0 0 0 1.4994 1.8437 0.0489 C 0 0 0 0 0 0 1.2836 3.1528 0.5354 C 0 0 0 0 0 0 2.3098 4.1164 0.4733 C 0 0 0 0 0 0 3.5565 3.7735 -0.0799 C 0 0 0 0 0 0 3.7843 2.4780 -0.5796 C 0 0 0 0 0 0 2.7569 1.5150 -0.5189 C 0 0 0 0 0 0 4.8428 5.0165 -0.1630 S 0 0 0 0 0 0 4.9544 5.6946 1.1344 O 0 0 0 0 0 0 6.0163 4.4422 -0.8332 O 0 0 0 0 0 0 4.1920 6.1492 -1.2485 N 0 0 0 0 0 0 -11.7581 -6.1059 3.9398 H 0 0 0 0 0 0 -10.4386 -5.1568 4.6206 H 0 0 0 0 0 0 -11.1458 -4.6990 3.0729 H 0 0 0 0 0 0 -10.2865 -6.8447 2.0561 H 0 0 0 0 0 0 -9.5869 -7.2976 3.5889 H 0 0 0 0 0 0 -7.5593 -6.1606 4.4630 H 0 0 0 0 0 0 -5.4954 -4.9236 3.8790 H 0 0 0 0 0 0 -7.2625 -3.7998 0.0967 H 0 0 0 0 0 0 -9.2984 -5.0243 0.6820 H 0 0 0 0 0 0 -5.6501 -2.1302 0.4169 H 0 0 0 0 0 0 -4.9904 -3.5771 -0.3532 H 0 0 0 0 0 0 -2.4665 -3.8285 1.4026 H 0 0 0 0 0 0 -0.2324 -2.7728 1.1818 H 0 0 0 0 0 0 -2.0238 0.5356 -0.9464 H 0 0 0 0 0 0 -4.2425 -0.5195 -0.7160 H 0 0 0 0 0 0 -0.4857 1.3280 0.3668 H 0 0 0 0 0 0 0.3331 3.4304 0.9678 H 0 0 0 0 0 0 2.1561 5.1182 0.8481 H 0 0 0 0 0 0 4.7443 2.2263 -1.0067 H 0 0 0 0 0 0 2.9596 0.5323 -0.9187 H 0 0 0 0 0 0 4.7308 7.0083 -1.1639 H 0 0 0 0 0 0 4.2683 5.7730 -2.1907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02762931 > -4.26289 > 8.74353e-05 > 1 > ZINC02762931-912 $$$$ ZINC02763523 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.7886 -0.8464 -0.7554 C 0 0 0 0 0 0 -0.6435 -0.3401 -0.6501 C 0 0 0 0 0 0 -1.5614 -1.1524 -0.5834 O 0 0 0 0 0 0 -0.7914 0.9960 -0.6529 N 0 0 0 0 0 0 -1.9779 1.7757 -0.5646 C 0 0 0 0 0 0 -1.8828 3.1370 -0.9213 C 0 0 0 0 0 0 -3.0088 3.9790 -0.8447 C 0 0 0 0 0 0 -4.2528 3.4810 -0.3986 C 0 0 0 0 0 0 -4.3460 2.1189 -0.0403 C 0 0 0 0 0 0 -3.2220 1.2737 -0.1145 C 0 0 0 0 0 0 -5.4340 4.3622 -0.3307 C 0 0 0 0 0 0 -6.6620 3.9326 -0.6793 C 0 0 0 0 0 0 -5.1768 5.6308 0.1650 N 0 0 0 0 0 0 -6.1657 6.5912 0.3518 N 0 0 0 0 0 0 -5.8863 7.7732 0.9094 C 0 0 0 0 0 0 -4.7522 8.0821 1.2795 O 0 0 0 0 0 0 -7.0297 8.6935 1.0552 C 0 0 0 0 0 0 -7.1080 9.9587 1.5681 C 0 0 0 0 0 0 -8.4696 10.3602 1.4527 C 0 0 0 0 0 0 -9.1334 9.3122 0.8768 C 0 0 0 0 0 0 -8.2618 8.2927 0.6307 O 0 0 0 0 0 0 -10.5615 9.0861 0.4862 C 0 0 0 0 0 0 -10.6476 7.7768 -0.0610 O 0 0 0 0 0 0 -11.8692 7.3155 -0.5007 C 0 0 0 0 0 0 -13.0675 8.0722 -0.4473 C 0 0 0 0 0 0 -14.2779 7.5265 -0.9186 C 0 0 0 0 0 0 -14.3073 6.2228 -1.4474 C 0 0 0 0 0 0 -13.1229 5.4649 -1.5042 C 0 0 0 0 0 0 -11.9114 6.0074 -1.0340 C 0 0 0 0 0 0 -10.4726 5.0539 -1.1160 Cl 0 0 0 0 0 0 1.2385 -0.5307 -1.6965 H 0 0 0 0 0 0 1.3912 -0.4693 0.0707 H 0 0 0 0 0 0 0.8083 -1.9362 -0.7191 H 0 0 0 0 0 0 0.0599 1.5194 -0.7734 H 0 0 0 0 0 0 -0.9472 3.5499 -1.2684 H 0 0 0 0 0 0 -2.9150 5.0123 -1.1454 H 0 0 0 0 0 0 -5.2834 1.7132 0.3105 H 0 0 0 0 0 0 -3.3411 0.2443 0.1880 H 0 0 0 0 0 0 -7.5388 4.5583 -0.6124 H 0 0 0 0 0 0 -6.8157 2.9293 -1.0494 H 0 0 0 0 0 0 -4.2610 5.8753 0.5276 H 0 0 0 0 0 0 -7.1007 6.3516 0.0536 H 0 0 0 0 0 0 -6.2768 10.5168 1.9750 H 0 0 0 0 0 0 -8.9086 11.2999 1.7548 H 0 0 0 0 0 0 -11.2030 9.1800 1.3633 H 0 0 0 0 0 0 -10.8650 9.8318 -0.2498 H 0 0 0 0 0 0 -13.0870 9.0749 -0.0495 H 0 0 0 0 0 0 -15.1866 8.1101 -0.8741 H 0 0 0 0 0 0 -15.2355 5.8037 -1.8089 H 0 0 0 0 0 0 -13.1391 4.4637 -1.9089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC02763523 > 7.9092 > 7.06831e-05 > 1 > ZINC02763523-913 $$$$ ZINC02763609 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -17.5458 6.5649 -0.3312 C 0 0 0 0 0 0 -16.7789 5.3506 -0.8121 C 0 0 0 0 0 0 -17.3053 4.5404 -1.8381 C 0 0 0 0 0 0 -16.5824 3.4221 -2.2941 C 0 0 0 0 0 0 -15.3351 3.1053 -1.7213 C 0 0 0 0 0 0 -14.8049 3.9029 -0.6794 C 0 0 0 0 0 0 -15.5287 5.0336 -0.2419 C 0 0 0 0 0 0 -13.4713 3.5888 -0.0641 C 0 0 0 0 0 0 -12.7377 4.4919 0.3351 O 0 0 0 0 0 0 -13.2249 2.2761 0.0824 N 0 0 0 0 0 0 -12.0701 1.6299 0.6008 C 0 0 0 0 0 0 -12.2101 0.2932 1.0279 C 0 0 0 0 0 0 -11.1033 -0.4090 1.5390 C 0 0 0 0 0 0 -9.8451 0.2163 1.6170 C 0 0 0 0 0 0 -9.6769 1.5475 1.1750 C 0 0 0 0 0 0 -10.7967 2.2453 0.6695 C 0 0 0 0 0 0 -8.3593 2.2060 1.2623 C 0 0 0 0 0 0 -8.2356 3.5019 1.6080 C 0 0 0 0 0 0 -7.2891 1.3987 0.9098 N 0 0 0 0 0 0 -5.9763 1.8533 0.8541 N 0 0 0 0 0 0 -5.0137 1.0904 0.3246 C 0 0 0 0 0 0 -5.2281 -0.0466 -0.0957 O 0 0 0 0 0 0 -3.6290 1.6697 0.3414 C 0 0 0 0 0 0 -3.4134 3.0556 0.1617 C 0 0 0 0 0 0 -2.1047 3.5745 0.1615 C 0 0 0 0 0 0 -1.0041 2.7125 0.3312 C 0 0 0 0 0 0 -1.1966 1.3211 0.4961 C 0 0 0 0 0 0 -2.5164 0.8126 0.4943 C 0 0 0 0 0 0 -0.0401 0.4167 0.6661 N 0 3 0 0 0 0 -0.2577 -0.7789 0.8339 O 0 0 0 0 0 0 1.0853 0.9049 0.6362 O 0 5 0 0 0 0 -17.3464 6.7581 0.7233 H 0 0 0 0 0 0 -17.2514 7.4452 -0.9030 H 0 0 0 0 0 0 -18.6201 6.4209 -0.4492 H 0 0 0 0 0 0 -18.2593 4.7793 -2.2860 H 0 0 0 0 0 0 -16.9829 2.8120 -3.0910 H 0 0 0 0 0 0 -14.7856 2.2564 -2.1017 H 0 0 0 0 0 0 -15.1159 5.6586 0.5385 H 0 0 0 0 0 0 -13.9961 1.6814 -0.1710 H 0 0 0 0 0 0 -13.1686 -0.2031 0.9793 H 0 0 0 0 0 0 -11.2198 -1.4280 1.8783 H 0 0 0 0 0 0 -9.0095 -0.3307 2.0298 H 0 0 0 0 0 0 -10.6568 3.2564 0.3182 H 0 0 0 0 0 0 -9.1051 4.0930 1.8605 H 0 0 0 0 0 0 -7.2836 4.0061 1.6530 H 0 0 0 0 0 0 -7.4429 0.4727 0.5214 H 0 0 0 0 0 0 -5.8006 2.7607 1.2546 H 0 0 0 0 0 0 -4.2446 3.7295 0.0083 H 0 0 0 0 0 0 -1.9422 4.6342 0.0236 H 0 0 0 0 0 0 -0.0038 3.1220 0.3273 H 0 0 0 0 0 0 -2.6805 -0.2503 0.6114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02763609 > 15.8506 > 0.000114013 > 1 > ZINC02763609-914 $$$$ ZINC02763761 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.1331 10.7413 -1.5399 C 0 0 0 0 0 0 1.4892 9.9757 -0.4907 C 0 0 0 0 0 0 1.2415 8.5216 -0.4688 C 0 0 0 0 0 0 0.0494 7.9838 -1.0000 C 0 0 0 0 0 0 -0.1820 6.5948 -0.9869 C 0 0 0 0 0 0 0.7812 5.7122 -0.4555 C 0 0 0 0 0 0 1.9766 6.2470 0.0806 C 0 0 0 0 0 0 2.2029 7.6368 0.0671 C 0 0 0 0 0 0 0.4688 4.3252 -0.4586 N 0 0 0 0 0 0 1.2936 3.2704 -0.3227 C 0 0 0 0 0 0 2.5201 3.3417 -0.2909 O 0 0 0 0 0 0 0.6290 1.9256 -0.3290 C 0 0 0 0 0 0 1.2632 0.8217 -0.9325 C 0 0 0 0 0 0 0.6243 -0.4319 -0.9033 C 0 0 0 0 0 0 -0.6188 -0.5385 -0.2577 C 0 0 0 0 0 0 -1.2268 0.5045 0.3394 N 0 0 0 0 0 0 -0.6047 1.7003 0.3156 C 0 0 0 0 0 0 2.0616 10.4777 0.6676 N 0 0 0 0 0 0 2.3173 11.8303 0.8687 N 0 0 0 0 0 0 2.6684 12.2959 2.0723 C 0 0 0 0 0 0 2.7802 11.5574 3.0510 O 0 0 0 0 0 0 2.9326 13.7987 2.1982 C 0 0 0 0 0 0 2.7336 14.4341 0.9351 O 0 0 0 0 0 0 2.9283 15.7947 0.8541 C 0 0 0 0 0 0 3.3107 16.6135 1.9468 C 0 0 0 0 0 0 3.4868 18.0001 1.7691 C 0 0 0 0 0 0 3.2842 18.5831 0.5048 C 0 0 0 0 0 0 2.9049 17.7780 -0.5843 C 0 0 0 0 0 0 2.7288 16.3920 -0.4072 C 0 0 0 0 0 0 3.5004 20.2804 0.2912 Cl 0 0 0 0 0 0 1.2855 11.8091 -1.5575 H 0 0 0 0 0 0 0.6783 10.3042 -2.4170 H 0 0 0 0 0 0 -0.7038 8.6400 -1.4106 H 0 0 0 0 0 0 -1.1076 6.2173 -1.3961 H 0 0 0 0 0 0 2.7364 5.6119 0.5114 H 0 0 0 0 0 0 3.1322 8.0184 0.4645 H 0 0 0 0 0 0 -0.4986 4.1035 -0.6246 H 0 0 0 0 0 0 2.2233 0.9328 -1.4168 H 0 0 0 0 0 0 1.0804 -1.2967 -1.3622 H 0 0 0 0 0 0 -1.1368 -1.4854 -0.2172 H 0 0 0 0 0 0 -1.1219 2.5032 0.8207 H 0 0 0 0 0 0 2.1774 9.8889 1.4872 H 0 0 0 0 0 0 2.2362 12.4387 0.0670 H 0 0 0 0 0 0 2.2520 14.2068 2.9469 H 0 0 0 0 0 0 3.9572 13.9410 2.5447 H 0 0 0 0 0 0 3.4761 16.2064 2.9325 H 0 0 0 0 0 0 3.7781 18.6200 2.6042 H 0 0 0 0 0 0 2.7495 18.2248 -1.5552 H 0 0 0 0 0 0 2.4377 15.7809 -1.2488 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02763761 > -22.1959 > 7.1166e-05 > 1 > ZINC02763761-915 $$$$ ZINC02763773 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.8632 4.0175 -3.6920 C 0 0 0 0 0 0 3.2260 5.1957 -2.7865 C 0 0 0 0 0 0 3.2411 4.7292 -1.4457 O 0 0 0 0 0 0 3.5881 5.6001 -0.4312 C 0 0 0 0 0 0 3.8491 6.9763 -0.6627 C 0 0 0 0 0 0 4.2113 7.8304 0.3940 C 0 0 0 0 0 0 4.3197 7.3220 1.6977 C 0 0 0 0 0 0 4.0609 5.9608 1.9367 C 0 0 0 0 0 0 3.6918 5.0822 0.8907 C 0 0 0 0 0 0 3.4172 3.6613 1.2158 C 0 0 0 0 0 0 2.3223 2.9593 0.6872 C 0 0 0 0 0 0 2.1190 1.6055 1.0272 C 0 0 0 0 0 0 3.0328 0.9935 1.9293 C 0 0 0 0 0 0 2.9166 -0.3550 2.3576 C 0 0 0 0 0 0 3.8445 -0.9065 3.2599 C 0 0 0 0 0 0 4.8986 -0.1191 3.7497 C 0 0 0 0 0 0 5.0147 1.2186 3.3333 C 0 0 0 0 0 0 4.0987 1.7902 2.4291 C 0 0 0 0 0 0 4.2664 3.0804 2.0850 N 0 0 0 0 0 0 0.9562 0.8851 0.4064 C 0 0 0 0 0 0 1.0677 -0.2452 -0.0639 O 0 0 0 0 0 0 -0.1863 1.5893 0.4569 N 0 0 0 0 0 0 -1.4786 1.2564 -0.0289 C 0 0 0 0 0 0 -2.5723 1.9842 0.4912 C 0 0 0 0 0 0 -3.8822 1.7203 0.0438 C 0 0 0 0 0 0 -4.0999 0.7344 -0.9353 C 0 0 0 0 0 0 -3.0202 0.0080 -1.4707 C 0 0 0 0 0 0 -1.7104 0.2709 -1.0216 C 0 0 0 0 0 0 -5.7727 0.4067 -1.4830 S 0 0 0 0 0 0 -6.4438 1.6758 -1.7903 O 0 0 0 0 0 0 -5.7491 -0.7016 -2.4460 O 0 0 0 0 0 0 -6.5080 -0.2057 -0.0798 N 0 0 0 0 0 0 3.5915 3.2121 -3.5927 H 0 0 0 0 0 0 1.8832 3.6148 -3.4358 H 0 0 0 0 0 0 2.8391 4.3210 -4.7386 H 0 0 0 0 0 0 2.4883 5.9904 -2.9070 H 0 0 0 0 0 0 4.2053 5.5871 -3.0668 H 0 0 0 0 0 0 3.7817 7.4076 -1.6492 H 0 0 0 0 0 0 4.4101 8.8750 0.2025 H 0 0 0 0 0 0 4.6024 7.9712 2.5139 H 0 0 0 0 0 0 4.1478 5.5751 2.9423 H 0 0 0 0 0 0 1.6759 3.4593 -0.0203 H 0 0 0 0 0 0 2.1229 -0.9953 2.0035 H 0 0 0 0 0 0 3.7478 -1.9377 3.5729 H 0 0 0 0 0 0 5.6158 -0.5379 4.4411 H 0 0 0 0 0 0 5.8214 1.8309 3.7046 H 0 0 0 0 0 0 -0.0946 2.4612 0.9540 H 0 0 0 0 0 0 -2.4203 2.7463 1.2419 H 0 0 0 0 0 0 -4.7262 2.2673 0.4393 H 0 0 0 0 0 0 -3.1982 -0.7433 -2.2266 H 0 0 0 0 0 0 -0.8994 -0.2914 -1.4611 H 0 0 0 0 0 0 -6.1817 -1.1582 0.0667 H 0 0 0 0 0 0 -7.5155 -0.1927 -0.2223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02763773 > -31.492 > 7.83875e-05 > 1 > ZINC02763773-916 $$$$ ZINC02764048 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.6684 15.9869 0.7691 C 0 0 0 0 0 0 1.7712 15.2126 0.0774 C 0 0 0 0 0 0 3.1118 15.6406 0.1892 C 0 0 0 0 0 0 4.1388 14.9211 -0.4542 C 0 0 0 0 0 0 3.8203 13.7758 -1.2088 C 0 0 0 0 0 0 2.4837 13.3478 -1.3312 C 0 0 0 0 0 0 1.4583 14.0668 -0.6854 C 0 0 0 0 0 0 5.1328 12.8455 -2.0016 S 0 0 0 0 0 0 6.2562 13.7437 -2.3020 O 0 0 0 0 0 0 4.5482 11.9867 -3.0429 O 0 0 0 0 0 0 5.6577 11.7935 -0.7536 N 0 0 1 0 0 0 4.7215 10.8332 -0.3988 N 0 0 0 0 0 0 4.0519 10.9322 0.8124 C 0 0 0 0 0 0 4.4187 11.7630 1.8069 C 0 0 0 0 0 0 2.8352 10.1058 0.9009 C 0 0 0 0 0 0 1.6541 10.6267 1.4719 C 0 0 0 0 0 0 0.4942 9.8348 1.5594 C 0 0 0 0 0 0 0.5028 8.5146 1.0727 C 0 0 0 0 0 0 1.6693 7.9779 0.4889 C 0 0 0 0 0 0 2.8365 8.7766 0.4229 C 0 0 0 0 0 0 1.6135 6.6344 0.0288 N 0 0 0 0 0 0 2.3793 6.0178 -0.8875 C 0 0 0 0 0 0 3.3530 6.5197 -1.4468 O 0 0 0 0 0 0 2.0037 4.5873 -1.1482 C 0 0 0 0 0 0 0.6487 4.1794 -1.1751 C 0 0 0 0 0 0 0.3165 2.8350 -1.4334 C 0 0 0 0 0 0 1.3318 1.8905 -1.6752 C 0 0 0 0 0 0 2.6833 2.2896 -1.6673 C 0 0 0 0 0 0 3.0138 3.6364 -1.4112 C 0 0 0 0 0 0 3.7776 1.2801 -1.9453 C 0 0 0 0 0 0 0.2885 16.7690 0.1113 H 0 0 0 0 0 0 -0.1604 15.3310 1.0373 H 0 0 0 0 0 0 1.0350 16.4550 1.6833 H 0 0 0 0 0 0 3.3588 16.5193 0.7678 H 0 0 0 0 0 0 5.1693 15.2348 -0.3722 H 0 0 0 0 0 0 2.2562 12.4646 -1.9100 H 0 0 0 0 0 0 0.4347 13.7332 -0.7784 H 0 0 0 0 0 0 6.5484 11.3793 -1.0248 H 0 0 0 0 0 0 4.2581 10.3024 -1.1318 H 0 0 0 0 0 0 5.2922 12.3933 1.7310 H 0 0 0 0 0 0 3.8515 11.8252 2.7236 H 0 0 0 0 0 0 1.6322 11.6439 1.8362 H 0 0 0 0 0 0 -0.4043 10.2436 1.9982 H 0 0 0 0 0 0 -0.3983 7.9234 1.1461 H 0 0 0 0 0 0 3.7556 8.3764 0.0221 H 0 0 0 0 0 0 0.8615 6.0692 0.3857 H 0 0 0 0 0 0 -0.1472 4.8921 -1.0162 H 0 0 0 0 0 0 -0.7191 2.5275 -1.4554 H 0 0 0 0 0 0 1.0683 0.8622 -1.8774 H 0 0 0 0 0 0 4.0493 3.9493 -1.4150 H 0 0 0 0 0 0 4.0050 1.2574 -3.0113 H 0 0 0 0 0 0 4.6895 1.5368 -1.4053 H 0 0 0 0 0 0 3.4744 0.2794 -1.6364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02764048 > 8.49699 > 8.84686e-05 > 1 > 11_R_8_12_38 > 11_R_8_12_38 > ZINC02764048-917 $$$$ ZINC02764064 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.5470 2.6814 2.9337 C 0 0 0 0 0 0 10.0923 1.3400 2.6149 N 0 0 0 0 0 0 8.8963 0.9090 2.0599 C 0 0 0 0 0 0 8.9662 -0.4563 1.9827 C 0 0 0 0 0 0 10.2472 -0.7907 2.4955 C 0 0 0 0 0 0 10.9177 0.2920 2.8703 N 0 0 0 0 0 0 7.7899 -1.5867 1.4018 Cl 0 0 0 0 0 0 7.7493 1.7778 1.6749 C 0 0 0 0 0 0 7.6860 2.9584 2.0249 O 0 0 0 0 0 0 6.8092 1.2442 0.8854 N 0 0 0 0 0 0 5.7123 1.9901 0.4631 N 0 0 0 0 0 0 4.5957 1.4240 -0.1311 C 0 0 0 0 0 0 4.4670 0.1067 -0.3800 C 0 0 0 0 0 0 3.5114 2.3796 -0.4234 C 0 0 0 0 0 0 3.8021 3.6439 -0.9812 C 0 0 0 0 0 0 2.7664 4.5527 -1.2661 C 0 0 0 0 0 0 1.4280 4.2072 -1.0032 C 0 0 0 0 0 0 1.1149 2.9396 -0.4577 C 0 0 0 0 0 0 2.1637 2.0395 -0.1706 C 0 0 0 0 0 0 -0.2062 2.5131 -0.1503 N 0 0 0 0 0 0 -1.3952 3.0388 -0.4913 C 0 0 0 0 0 0 -1.5502 4.0467 -1.1773 O 0 0 0 0 0 0 -2.6253 2.2883 0.0252 C 0 0 0 0 0 0 -2.2143 1.1284 0.7505 O 0 0 0 0 0 0 -3.1905 0.3251 1.2971 C 0 0 0 0 0 0 -4.5825 0.5683 1.1815 C 0 0 0 0 0 0 -5.5107 -0.3099 1.7749 C 0 0 0 0 0 0 -5.0626 -1.4373 2.4882 C 0 0 0 0 0 0 -3.6829 -1.6860 2.6076 C 0 0 0 0 0 0 -2.7555 -0.8078 2.0142 C 0 0 0 0 0 0 9.9165 3.1069 3.7148 H 0 0 0 0 0 0 11.5795 2.6640 3.2853 H 0 0 0 0 0 0 10.4889 3.3122 2.0465 H 0 0 0 0 0 0 10.7031 -1.7637 2.6093 H 0 0 0 0 0 0 6.8370 0.2777 0.5905 H 0 0 0 0 0 0 5.6964 2.9573 0.7742 H 0 0 0 0 0 0 5.2403 -0.6090 -0.1474 H 0 0 0 0 0 0 3.5690 -0.2866 -0.8343 H 0 0 0 0 0 0 4.8224 3.9201 -1.2051 H 0 0 0 0 0 0 2.9967 5.5189 -1.6909 H 0 0 0 0 0 0 0.6624 4.9347 -1.2265 H 0 0 0 0 0 0 1.9375 1.0747 0.2586 H 0 0 0 0 0 0 -0.2978 1.6603 0.3833 H 0 0 0 0 0 0 -3.1974 2.9615 0.6654 H 0 0 0 0 0 0 -3.2446 2.0099 -0.8287 H 0 0 0 0 0 0 -4.9678 1.4208 0.6434 H 0 0 0 0 0 0 -6.5698 -0.1174 1.6821 H 0 0 0 0 0 0 -5.7759 -2.1100 2.9428 H 0 0 0 0 0 0 -3.3345 -2.5502 3.1544 H 0 0 0 0 0 0 -1.6983 -1.0059 2.1109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02764064 > 20.4278 > 0.000146358 > 1 > ZINC02764064-918 $$$$ ZINC02764114 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.7509 1.1386 0.5822 C 0 0 0 0 0 0 1.3819 1.7603 0.3993 C 0 0 0 0 0 0 0.2387 0.9432 0.3064 C 0 0 0 0 0 0 -1.0277 1.5292 0.1300 C 0 0 0 0 0 0 -1.1515 2.9301 0.0480 C 0 0 0 0 0 0 -0.0170 3.7698 0.1381 C 0 0 0 0 0 0 1.2482 3.1619 0.3130 C 0 0 0 0 0 0 -0.1521 5.2412 0.0641 C 0 0 0 0 0 0 -1.2728 5.9150 0.5749 C 0 0 0 0 0 0 -1.3480 7.3211 0.4821 C 0 0 0 0 0 0 -0.2733 8.0159 -0.1387 C 0 0 0 0 0 0 -0.2502 9.4261 -0.3007 C 0 0 0 0 0 0 0.8369 10.0611 -0.9288 C 0 0 0 0 0 0 1.9137 9.2973 -1.4065 C 0 0 0 0 0 0 1.8933 7.9001 -1.2530 C 0 0 0 0 0 0 0.8159 7.2442 -0.6266 C 0 0 0 0 0 0 0.8605 5.9033 -0.5233 N 0 0 0 0 0 0 -2.5547 8.0063 1.0559 C 0 0 0 0 0 0 -2.4803 9.0157 1.7523 O 0 0 0 0 0 0 -3.7140 7.4287 0.7323 N 0 0 0 0 0 0 -5.0147 7.9016 1.1718 C 0 0 0 0 0 0 -6.1405 7.1192 0.5191 C 0 0 0 0 0 0 -6.1801 6.9700 -0.8859 C 0 0 0 0 0 0 -7.2207 6.2371 -1.4919 C 0 0 0 0 0 0 -8.2192 5.6530 -0.6891 C 0 0 0 0 0 0 -8.1934 5.8043 0.7100 C 0 0 0 0 0 0 -7.1524 6.5378 1.3145 C 0 0 0 0 0 0 -9.5554 4.7317 -1.4452 S 0 0 0 0 0 0 -9.5596 5.0069 -2.8877 O 0 0 0 0 0 0 -9.5552 3.3579 -0.9277 O 0 0 0 0 0 0 -10.9407 5.4899 -0.8181 N 0 0 0 0 0 0 3.2184 0.9683 -0.3878 H 0 0 0 0 0 0 3.3995 1.7927 1.1658 H 0 0 0 0 0 0 2.6806 0.1834 1.1033 H 0 0 0 0 0 0 0.3284 -0.1322 0.3658 H 0 0 0 0 0 0 -1.9049 0.9032 0.0535 H 0 0 0 0 0 0 -2.1300 3.3607 -0.1000 H 0 0 0 0 0 0 2.1255 3.7894 0.3812 H 0 0 0 0 0 0 -2.0464 5.3541 1.0785 H 0 0 0 0 0 0 -1.0561 10.0500 0.0550 H 0 0 0 0 0 0 0.8444 11.1372 -1.0407 H 0 0 0 0 0 0 2.7521 9.7794 -1.8889 H 0 0 0 0 0 0 2.7150 7.3050 -1.6195 H 0 0 0 0 0 0 -3.6730 6.6105 0.1459 H 0 0 0 0 0 0 -5.0753 7.8269 2.2591 H 0 0 0 0 0 0 -5.1278 8.9582 0.9210 H 0 0 0 0 0 0 -5.4171 7.4214 -1.5047 H 0 0 0 0 0 0 -7.2587 6.1189 -2.5655 H 0 0 0 0 0 0 -8.9727 5.3510 1.3060 H 0 0 0 0 0 0 -7.1349 6.6468 2.3898 H 0 0 0 0 0 0 -11.0650 6.3805 -1.2938 H 0 0 0 0 0 0 -11.7370 4.8798 -0.9896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02764114 > -58.7493 > 9.41826e-05 > 1 > ZINC02764114-919 $$$$ ZINC02764284 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.6527 0.5855 0.6940 C 0 0 0 0 0 0 3.0560 1.6687 -0.1804 C 0 0 0 0 0 0 2.3864 1.3286 -1.3729 C 0 0 0 0 0 0 1.8427 2.3385 -2.1887 C 0 0 0 0 0 0 1.9573 3.6906 -1.8105 C 0 0 0 0 0 0 2.6095 4.0417 -0.6046 C 0 0 0 0 0 0 3.1682 3.0227 0.1975 C 0 0 0 0 0 0 2.7502 5.4779 -0.1883 C 0 0 0 0 0 0 3.7445 5.8563 0.4290 O 0 0 0 0 0 0 1.6800 6.2416 -0.4654 N 0 0 0 0 0 0 1.4814 7.6296 -0.2339 C 0 0 0 0 0 0 0.1532 8.1035 -0.2255 C 0 0 0 0 0 0 -0.1126 9.4690 -0.0156 C 0 0 0 0 0 0 0.9483 10.3733 0.1764 C 0 0 0 0 0 0 2.2876 9.9245 0.1503 C 0 0 0 0 0 0 2.5425 8.5498 -0.0545 C 0 0 0 0 0 0 3.4000 10.8717 0.3580 C 0 0 0 0 0 0 4.4935 10.5371 1.0697 C 0 0 0 0 0 0 3.2425 12.0927 -0.2790 N 0 0 0 0 0 0 4.2069 13.0948 -0.2571 N 0 0 0 0 0 0 4.0690 14.2028 -0.9931 C 0 0 0 0 0 0 3.0882 14.3908 -1.7134 O 0 0 0 0 0 0 5.1850 15.2480 -0.9118 C 0 0 0 0 0 0 6.2027 14.8033 -0.0145 O 0 0 0 0 0 0 7.2950 15.6171 0.1851 C 0 0 0 0 0 0 7.4797 16.8747 -0.4401 C 0 0 0 0 0 0 8.6328 17.6401 -0.1741 C 0 0 0 0 0 0 9.6245 17.1712 0.7176 C 0 0 0 0 0 0 9.4355 15.9159 1.3387 C 0 0 0 0 0 0 8.2832 15.1503 1.0734 C 0 0 0 0 0 0 10.8326 17.9763 0.9945 N 0 3 0 0 0 0 11.6627 17.5245 1.7767 O 0 0 0 0 0 0 10.9483 19.0591 0.4292 O 0 5 0 0 0 0 3.9449 -0.2802 0.0990 H 0 0 0 0 0 0 4.5398 0.9505 1.2128 H 0 0 0 0 0 0 2.9269 0.2618 1.4402 H 0 0 0 0 0 0 2.2956 0.2938 -1.6711 H 0 0 0 0 0 0 1.3440 2.0745 -3.1102 H 0 0 0 0 0 0 1.5536 4.4520 -2.4621 H 0 0 0 0 0 0 3.6848 3.2888 1.1098 H 0 0 0 0 0 0 0.8990 5.7341 -0.8465 H 0 0 0 0 0 0 -0.6749 7.4242 -0.3676 H 0 0 0 0 0 0 -1.1326 9.8241 0.0047 H 0 0 0 0 0 0 0.7269 11.4157 0.3554 H 0 0 0 0 0 0 3.5688 8.2168 -0.0896 H 0 0 0 0 0 0 5.3250 11.2095 1.2099 H 0 0 0 0 0 0 4.5758 9.5655 1.5367 H 0 0 0 0 0 0 2.4639 12.2543 -0.9103 H 0 0 0 0 0 0 5.0125 12.9441 0.3327 H 0 0 0 0 0 0 5.5916 15.3967 -1.9131 H 0 0 0 0 0 0 4.7522 16.1887 -0.5685 H 0 0 0 0 0 0 6.7533 17.2789 -1.1289 H 0 0 0 0 0 0 8.7558 18.5972 -0.6608 H 0 0 0 0 0 0 10.1787 15.5346 2.0244 H 0 0 0 0 0 0 8.1568 14.1929 1.5579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC02764284 > 17.2963 > 0.000132767 > 1 > ZINC02764284-920 $$$$ ZINC02764426 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.6535 7.4625 -1.3297 C 0 0 0 0 0 0 -3.9428 6.0350 -0.8626 C 0 0 0 0 0 0 -2.7084 5.3414 -0.7573 O 0 0 0 0 0 0 -2.7277 4.0274 -0.3427 C 0 0 0 0 0 0 -3.9047 3.3090 -0.0221 C 0 0 0 0 0 0 -3.8224 1.9671 0.3922 C 0 0 0 0 0 0 -2.5698 1.3321 0.4875 C 0 0 0 0 0 0 -1.3794 2.0254 0.1730 C 0 0 0 0 0 0 -1.4840 3.3737 -0.2395 C 0 0 0 0 0 0 -0.0634 1.3572 0.2594 C 0 0 0 0 0 0 0.1040 -0.0065 -0.0306 C 0 0 0 0 0 0 1.3871 -0.5883 0.0565 C 0 0 0 0 0 0 2.4780 0.2357 0.4487 C 0 0 0 0 0 0 3.8060 -0.2475 0.5834 C 0 0 0 0 0 0 4.8470 0.6107 0.9824 C 0 0 0 0 0 0 4.5763 1.9612 1.2551 C 0 0 0 0 0 0 3.2618 2.4431 1.1277 C 0 0 0 0 0 0 2.2055 1.6022 0.7283 C 0 0 0 0 0 0 0.9706 2.1288 0.6369 N 0 0 0 0 0 0 1.5325 -2.0442 -0.2808 C 0 0 0 0 0 0 2.4187 -2.4506 -1.0291 O 0 0 0 0 0 0 0.6281 -2.8206 0.3376 N 0 0 0 0 0 0 0.4454 -4.2269 0.2636 C 0 0 0 0 0 0 -0.2738 -4.8434 1.3119 C 0 0 0 0 0 0 -0.5079 -6.2329 1.2952 C 0 0 0 0 0 0 -0.0329 -7.0078 0.2219 C 0 0 0 0 0 0 0.6756 -6.4071 -0.8352 C 0 0 0 0 0 0 0.9113 -5.0177 -0.8172 C 0 0 0 0 0 0 -0.3328 -8.7730 0.2243 S 0 0 0 0 0 0 -1.7387 -9.0291 0.5610 O 0 0 0 0 0 0 0.2907 -9.3626 -0.9673 O 0 0 0 0 0 0 0.5896 -9.3027 1.5484 N 0 0 0 0 0 0 -4.5746 8.0372 -1.4259 H 0 0 0 0 0 0 -3.0064 7.9801 -0.6213 H 0 0 0 0 0 0 -3.1548 7.4613 -2.2992 H 0 0 0 0 0 0 -4.5980 5.5398 -1.5810 H 0 0 0 0 0 0 -4.4491 6.0608 0.1036 H 0 0 0 0 0 0 -4.8810 3.7645 -0.0842 H 0 0 0 0 0 0 -4.7234 1.4249 0.6397 H 0 0 0 0 0 0 -2.5254 0.3055 0.8178 H 0 0 0 0 0 0 -0.5852 3.9209 -0.4849 H 0 0 0 0 0 0 -0.7412 -0.5862 -0.3728 H 0 0 0 0 0 0 4.0574 -1.2775 0.3789 H 0 0 0 0 0 0 5.8561 0.2314 1.0749 H 0 0 0 0 0 0 5.3722 2.6257 1.5600 H 0 0 0 0 0 0 3.0444 3.4791 1.3366 H 0 0 0 0 0 0 0.0428 -2.3169 0.9846 H 0 0 0 0 0 0 -0.6464 -4.2611 2.1424 H 0 0 0 0 0 0 -1.0513 -6.7155 2.0950 H 0 0 0 0 0 0 1.0307 -7.0111 -1.6577 H 0 0 0 0 0 0 1.4451 -4.5805 -1.6486 H 0 0 0 0 0 0 1.5717 -9.2934 1.2827 H 0 0 0 0 0 0 0.2928 -10.2482 1.7793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 41 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02764426 > -47.4714 > 9.53765e-05 > 1 > ZINC02764426-921 $$$$ ZINC02764448 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.3322 1.0315 4.0611 C 0 0 0 0 0 0 -3.1357 1.0188 2.9804 C 0 0 0 0 0 0 -4.1543 -0.0281 2.7856 C 0 0 0 0 0 0 -4.3423 -0.6148 1.5149 C 0 0 0 0 0 0 -5.3079 -1.6214 1.3308 C 0 0 0 0 0 0 -6.0959 -2.0535 2.4135 C 0 0 0 0 0 0 -5.9222 -1.4775 3.6944 C 0 0 0 0 0 0 -4.9429 -0.4760 3.8683 C 0 0 0 0 0 0 -6.6637 -1.8656 4.8436 N 0 0 0 0 0 0 -7.7883 -2.5937 4.9500 C 0 0 0 0 0 0 -8.4082 -3.0750 4.0039 O 0 0 0 0 0 0 -8.3103 -2.8057 6.3732 C 0 0 0 0 0 0 -7.4756 -2.1122 7.3019 O 0 0 0 0 0 0 -7.7900 -2.1899 8.6407 C 0 0 0 0 0 0 -8.8939 -2.9111 9.1615 C 0 0 0 0 0 0 -9.1388 -2.9347 10.5488 C 0 0 0 0 0 0 -8.2881 -2.2415 11.4298 C 0 0 0 0 0 0 -7.1903 -1.5232 10.9211 C 0 0 0 0 0 0 -6.9460 -1.4999 9.5344 C 0 0 0 0 0 0 -3.1246 1.9863 1.9869 N 0 0 0 0 0 0 -2.2319 3.0515 2.0227 N 0 0 2 0 0 0 -0.7595 2.8498 1.1531 S 0 0 0 0 0 0 -0.0615 1.6970 1.7401 O 0 0 0 0 0 0 -0.1177 4.1707 1.1050 O 0 0 0 0 0 0 -1.3222 2.4134 -0.4912 C 0 0 0 0 0 0 -1.4069 1.0568 -0.8630 C 0 0 0 0 0 0 -1.8680 0.7141 -2.1502 C 0 0 0 0 0 0 -2.2393 1.7278 -3.0573 C 0 0 0 0 0 0 -2.1501 3.0842 -2.6817 C 0 0 0 0 0 0 -1.6902 3.4295 -1.3945 C 0 0 0 0 0 0 -2.3968 0.2557 4.8099 H 0 0 0 0 0 0 -1.5877 1.7956 4.2245 H 0 0 0 0 0 0 -3.7331 -0.3093 0.6767 H 0 0 0 0 0 0 -5.4418 -2.0717 0.3581 H 0 0 0 0 0 0 -6.8187 -2.8356 2.2366 H 0 0 0 0 0 0 -4.8006 -0.0283 4.8409 H 0 0 0 0 0 0 -6.3365 -1.5226 5.7357 H 0 0 0 0 0 0 -9.3353 -2.4355 6.4249 H 0 0 0 0 0 0 -8.3157 -3.8762 6.5835 H 0 0 0 0 0 0 -9.5703 -3.4558 8.5208 H 0 0 0 0 0 0 -9.9823 -3.4868 10.9376 H 0 0 0 0 0 0 -8.4773 -2.2606 12.4936 H 0 0 0 0 0 0 -6.5346 -0.9897 11.5938 H 0 0 0 0 0 0 -6.1011 -0.9463 9.1523 H 0 0 0 0 0 0 -3.8026 1.8957 1.2409 H 0 0 0 0 0 0 -2.0175 3.3394 2.9757 H 0 0 0 0 0 0 -1.1193 0.2910 -0.1563 H 0 0 0 0 0 0 -1.9333 -0.3246 -2.4419 H 0 0 0 0 0 0 -2.5899 1.4646 -4.0456 H 0 0 0 0 0 0 -2.4319 3.8592 -3.3803 H 0 0 0 0 0 0 -1.6158 4.4643 -1.0919 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02764448 > 14.2559 > 7.66421e-05 > 1 > 21_R_22_20_46 > 21_R_22_20_46 > ZINC02764448-922 $$$$ ZINC02764528 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 2.6281 0.3957 2.0165 C 0 0 0 0 0 0 1.2668 0.0709 1.3739 C 0 0 1 0 0 0 1.2549 -0.9518 0.9953 H 0 0 0 0 0 0 0.1338 0.1395 2.4121 C 0 0 0 0 0 0 0.2601 -0.4052 3.5104 O 0 0 0 0 0 0 -0.9820 0.8011 2.0788 N 0 0 0 0 0 0 -2.0354 0.9073 2.9844 N 0 0 0 0 0 0 -3.3353 1.2164 2.6177 C 0 0 0 0 0 0 -3.7055 1.5376 1.3642 C 0 0 0 0 0 0 -4.2973 1.2188 3.7346 C 0 0 0 0 0 0 -4.2828 0.1837 4.6947 C 0 0 0 0 0 0 -5.2109 0.1802 5.7523 C 0 0 0 0 0 0 -6.1631 1.2102 5.8633 C 0 0 0 0 0 0 -6.1912 2.2588 4.9131 C 0 0 0 0 0 0 -5.2621 2.2439 3.8504 C 0 0 0 0 0 0 -7.1260 3.3308 4.9389 N 0 0 0 0 0 0 -7.9443 3.7465 5.9218 C 0 0 0 0 0 0 -8.0032 3.2255 7.0335 O 0 0 0 0 0 0 -8.8500 4.9666 5.6193 C 0 0 0 0 0 0 -8.5258 6.0821 6.6336 C 0 0 0 0 0 0 -8.6559 5.5194 4.1862 C 0 0 0 0 0 0 -10.3213 4.5398 5.7957 C 0 0 0 0 0 0 0.9947 1.0130 0.3358 O 0 0 0 0 0 0 1.3719 0.7500 -0.9665 C 0 0 0 0 0 0 2.3415 -0.2303 -1.3026 C 0 0 0 0 0 0 2.7233 -0.4404 -2.6402 C 0 0 0 0 0 0 2.1476 0.3283 -3.6649 C 0 0 0 0 0 0 1.1855 1.3033 -3.3464 C 0 0 0 0 0 0 0.7835 1.5211 -2.0077 C 0 0 0 0 0 0 -0.2486 2.5438 -1.7313 N 0 3 0 0 0 0 -0.3283 3.4963 -2.5012 O 0 0 0 0 0 0 -1.0039 2.3829 -0.7758 O 0 5 0 0 0 0 2.6123 1.3804 2.4847 H 0 0 0 0 0 0 2.8798 -0.3317 2.7893 H 0 0 0 0 0 0 3.4362 0.3941 1.2872 H 0 0 0 0 0 0 -1.0781 1.2939 1.1987 H 0 0 0 0 0 0 -1.8207 0.6142 3.9323 H 0 0 0 0 0 0 -4.7311 1.7837 1.1319 H 0 0 0 0 0 0 -3.0070 1.5586 0.5433 H 0 0 0 0 0 0 -3.5689 -0.6237 4.6160 H 0 0 0 0 0 0 -5.1981 -0.6184 6.4796 H 0 0 0 0 0 0 -6.8653 1.1667 6.6820 H 0 0 0 0 0 0 -5.2706 3.0377 3.1184 H 0 0 0 0 0 0 -7.1634 3.9000 4.1100 H 0 0 0 0 0 0 -7.4859 6.4020 6.5557 H 0 0 0 0 0 0 -9.1535 6.9596 6.4777 H 0 0 0 0 0 0 -8.6850 5.7487 7.6607 H 0 0 0 0 0 0 -8.8964 4.7743 3.4263 H 0 0 0 0 0 0 -9.3107 6.3733 4.0085 H 0 0 0 0 0 0 -7.6348 5.8650 4.0178 H 0 0 0 0 0 0 -10.5143 4.1745 6.8060 H 0 0 0 0 0 0 -11.0034 5.3711 5.6168 H 0 0 0 0 0 0 -10.5895 3.7385 5.1059 H 0 0 0 0 0 0 2.8237 -0.8323 -0.5482 H 0 0 0 0 0 0 3.4656 -1.1892 -2.8788 H 0 0 0 0 0 0 2.4424 0.1714 -4.6931 H 0 0 0 0 0 0 0.7428 1.8890 -4.1394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02764528 > 2_S_23_4_1_3 > 20.2641 > 0.000133959 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC02764528-923 $$$$ ZINC02764549 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0207 -3.0170 -1.0319 C 0 0 0 0 0 0 -0.7647 -3.0645 -0.5499 C 0 0 0 0 0 0 0.0737 -4.2673 -0.6970 C 0 0 0 0 0 0 0.2043 -4.8640 -1.9703 C 0 0 0 0 0 0 1.0025 -6.0094 -2.1514 C 0 0 0 0 0 0 1.6783 -6.5756 -1.0566 C 0 0 0 0 0 0 1.5489 -5.9965 0.2210 C 0 0 0 0 0 0 0.7462 -4.8532 0.4078 C 0 0 0 0 0 0 0.6362 -4.3429 1.6735 O 0 0 0 0 0 0 2.4507 -7.6842 -1.2446 O 0 0 0 0 0 0 -0.1457 -2.0050 0.0957 N 0 0 0 0 0 0 -0.8967 -1.0187 0.7367 N 0 0 0 0 0 0 -1.2786 -1.1675 2.0116 C 0 0 0 0 0 0 -0.9197 -2.1325 2.6892 O 0 0 0 0 0 0 -2.2309 -0.1612 2.5278 C 0 0 0 0 0 0 -2.1693 1.1792 2.2700 C 0 0 0 0 0 0 -3.2765 1.6840 3.0154 C 0 0 0 0 0 0 -3.9489 0.7336 3.6649 N 0 0 0 0 0 0 -3.2979 -0.4166 3.3691 N 0 0 0 0 0 0 -3.7915 -1.6826 3.8933 C 0 0 0 0 0 0 -4.3486 -2.5507 2.7755 C 0 0 0 0 0 0 -3.7190 -3.7673 2.4349 C 0 0 0 0 0 0 -4.2227 -4.5554 1.3824 C 0 0 0 0 0 0 -5.3613 -4.1339 0.6690 C 0 0 0 0 0 0 -5.9969 -2.9242 1.0096 C 0 0 0 0 0 0 -5.4922 -2.1347 2.0611 C 0 0 0 0 0 0 -3.6225 3.1214 3.0453 N 0 3 0 0 0 0 -4.5863 3.4781 3.7154 O 0 0 0 0 0 0 -2.9215 3.8858 2.3874 O 0 5 0 0 0 0 -2.4569 -3.8710 -1.5302 H 0 0 0 0 0 0 -2.6429 -2.1397 -0.9388 H 0 0 0 0 0 0 -0.3022 -4.4344 -2.8218 H 0 0 0 0 0 0 1.0986 -6.4527 -3.1321 H 0 0 0 0 0 0 2.0560 -6.4253 1.0725 H 0 0 0 0 0 0 -0.0796 -3.7252 1.8066 H 0 0 0 0 0 0 2.8596 -8.0012 -0.4539 H 0 0 0 0 0 0 0.7547 -2.2153 0.5178 H 0 0 0 0 0 0 -1.2355 -0.2673 0.1541 H 0 0 0 0 0 0 -1.4589 1.7275 1.6703 H 0 0 0 0 0 0 -4.5747 -1.4933 4.6291 H 0 0 0 0 0 0 -2.9811 -2.1901 4.4178 H 0 0 0 0 0 0 -2.8402 -4.0969 2.9715 H 0 0 0 0 0 0 -3.7330 -5.4828 1.1219 H 0 0 0 0 0 0 -5.7487 -4.7402 -0.1371 H 0 0 0 0 0 0 -6.8729 -2.6019 0.4655 H 0 0 0 0 0 0 -5.9803 -1.2045 2.3179 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02764549 > 40.0044 > 0.000165796 > 1 > ZINC02764549-924 $$$$ ZINC02767036 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.4832 1.9587 1.8703 C 0 0 0 0 0 0 3.9733 1.8991 1.9732 C 0 0 0 0 0 0 3.1777 2.8344 1.2821 C 0 0 0 0 0 0 1.7736 2.7750 1.3806 C 0 0 0 0 0 0 1.1423 1.7814 2.1609 C 0 0 0 0 0 0 1.9507 0.8546 2.8541 C 0 0 0 0 0 0 3.3554 0.9076 2.7611 C 0 0 0 0 0 0 -0.3289 1.7149 2.2592 C 0 0 0 0 0 0 -1.1849 1.5255 1.1498 C 0 0 0 0 0 0 -2.5925 1.5306 1.3754 C 0 0 0 0 0 0 -3.0684 1.6801 2.7095 C 0 0 0 0 0 0 -4.4499 1.6901 3.0442 C 0 0 0 0 0 0 -4.8701 1.8466 4.3776 C 0 0 0 0 0 0 -3.9185 1.9988 5.3980 C 0 0 0 0 0 0 -2.5514 1.9948 5.0726 C 0 0 0 0 0 0 -2.1109 1.8381 3.7443 C 0 0 0 0 0 0 -0.7906 1.8612 3.5101 N 0 0 0 0 0 0 -3.5508 1.3973 0.2229 C 0 0 0 0 0 0 -4.4127 0.5220 0.1786 O 0 0 0 0 0 0 -3.4002 2.3212 -0.7284 N 0 0 0 0 0 0 -4.2015 2.3920 -1.9367 C 0 0 0 0 0 0 -3.8363 3.6037 -2.7756 C 0 0 0 0 0 0 -3.8024 4.8895 -2.1894 C 0 0 0 0 0 0 -3.4553 6.0136 -2.9658 C 0 0 0 0 0 0 -3.1407 5.8478 -4.3282 C 0 0 0 0 0 0 -3.1809 4.5728 -4.9230 C 0 0 0 0 0 0 -3.5286 3.4496 -4.1453 C 0 0 0 0 0 0 -2.7125 7.2680 -5.3310 S 0 0 0 0 0 0 -3.0717 8.4881 -4.5970 O 0 0 0 0 0 0 -1.3702 7.0809 -5.8950 O 0 0 0 0 0 0 -3.8063 7.1601 -6.6269 N 0 0 0 0 0 0 -0.5782 1.2658 -0.2327 C 0 0 0 0 0 0 5.9501 1.5960 2.7865 H 0 0 0 0 0 0 5.8284 1.3415 1.0406 H 0 0 0 0 0 0 5.8226 2.9813 1.7033 H 0 0 0 0 0 0 3.6388 3.6022 0.6776 H 0 0 0 0 0 0 1.1688 3.4990 0.8554 H 0 0 0 0 0 0 1.4783 0.0990 3.4650 H 0 0 0 0 0 0 3.9525 0.1862 3.3001 H 0 0 0 0 0 0 -5.2168 1.5677 2.2942 H 0 0 0 0 0 0 -5.9253 1.8447 4.6172 H 0 0 0 0 0 0 -4.2336 2.1180 6.4249 H 0 0 0 0 0 0 -1.8117 2.1147 5.8489 H 0 0 0 0 0 0 -2.6541 2.9871 -0.6041 H 0 0 0 0 0 0 -4.0669 1.4736 -2.5113 H 0 0 0 0 0 0 -5.2596 2.4486 -1.6740 H 0 0 0 0 0 0 -4.0476 5.0197 -1.1445 H 0 0 0 0 0 0 -3.4276 7.0002 -2.5253 H 0 0 0 0 0 0 -2.9398 4.4698 -5.9714 H 0 0 0 0 0 0 -3.5532 2.4721 -4.6060 H 0 0 0 0 0 0 -4.7231 7.4579 -6.3016 H 0 0 0 0 0 0 -3.4748 7.7725 -7.3689 H 0 0 0 0 0 0 -1.1806 0.5751 -0.8231 H 0 0 0 0 0 0 0.4068 0.8037 -0.1602 H 0 0 0 0 0 0 -0.4704 2.1974 -0.7885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02767036 > -45.8386 > 0.000108018 > 1 > ZINC02767036-925 $$$$ ZINC02767416 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.8182 4.8254 14.4794 C 0 0 0 0 0 0 8.5694 5.0322 13.6333 C 0 0 0 0 0 0 7.5163 5.3382 14.1852 O 0 0 0 0 0 0 8.7288 4.8729 12.3080 N 0 0 0 0 0 0 7.7709 4.9893 11.2632 C 0 0 0 0 0 0 6.3715 4.9420 11.4675 C 0 0 0 0 0 0 5.4885 5.0476 10.3756 C 0 0 0 0 0 0 5.9782 5.1886 9.0592 C 0 0 0 0 0 0 7.3757 5.2316 8.8589 C 0 0 0 0 0 0 8.2620 5.1271 9.9482 C 0 0 0 0 0 0 5.0514 5.3111 7.9179 C 0 0 0 0 0 0 3.9074 6.0163 8.0051 C 0 0 0 0 0 0 5.4353 4.6044 6.7892 N 0 0 0 0 0 0 4.6816 4.5572 5.6215 N 0 0 0 0 0 0 5.0829 3.8174 4.5816 C 0 0 0 0 0 0 6.1044 3.1303 4.6173 O 0 0 0 0 0 0 4.1709 3.8105 3.3882 C 0 0 0 0 0 0 4.0749 2.6507 2.5888 C 0 0 0 0 0 0 3.2386 2.6297 1.4561 C 0 0 0 0 0 0 2.4939 3.7739 1.1041 C 0 0 0 0 0 0 2.5978 4.9417 1.8882 C 0 0 0 0 0 0 3.4351 4.9621 3.0211 C 0 0 0 0 0 0 1.5866 3.7445 -0.1155 C 0 0 0 0 0 0 0.3556 3.0106 0.1313 N 0 0 0 0 0 0 -0.3073 2.7953 1.3270 C 0 0 0 0 0 0 -1.4214 2.0831 1.0050 C 0 0 0 0 0 0 -1.3898 1.9043 -0.4013 C 0 0 0 0 0 0 -0.3139 2.4788 -0.9232 N 0 0 0 0 0 0 -2.6331 1.5177 2.0947 Cl 0 0 0 0 0 0 10.5847 5.5539 14.2160 H 0 0 0 0 0 0 9.5832 4.9483 15.5372 H 0 0 0 0 0 0 10.2177 3.8216 14.3359 H 0 0 0 0 0 0 9.6718 4.6839 12.0106 H 0 0 0 0 0 0 5.9481 4.8173 12.4527 H 0 0 0 0 0 0 4.4250 5.0041 10.5582 H 0 0 0 0 0 0 7.7782 5.3596 7.8647 H 0 0 0 0 0 0 9.3249 5.1656 9.7604 H 0 0 0 0 0 0 3.6483 6.5402 8.9142 H 0 0 0 0 0 0 3.2077 6.0960 7.1885 H 0 0 0 0 0 0 6.2480 3.9952 6.8041 H 0 0 0 0 0 0 3.8188 5.0763 5.6229 H 0 0 0 0 0 0 4.6486 1.7708 2.8473 H 0 0 0 0 0 0 3.1715 1.7319 0.8572 H 0 0 0 0 0 0 2.0417 5.8290 1.6201 H 0 0 0 0 0 0 3.5168 5.8744 3.5942 H 0 0 0 0 0 0 2.1169 3.2796 -0.9483 H 0 0 0 0 0 0 1.3290 4.7571 -0.4276 H 0 0 0 0 0 0 0.0630 3.1538 2.2761 H 0 0 0 0 0 0 -2.0941 1.3960 -1.0438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 M END > ZINC02767416 > 4.43273 > 0.00011157 > 1 > ZINC02767416-926 $$$$ ZINC02767755 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.8394 -7.0754 4.6580 C 0 0 0 0 0 0 -1.3148 -6.3244 3.4476 C 0 0 0 0 0 0 -1.7118 -4.9895 3.2338 C 0 0 0 0 0 0 -1.2374 -4.2760 2.1168 C 0 0 0 0 0 0 -0.3580 -4.8761 1.1880 C 0 0 0 0 0 0 0.0302 -6.2165 1.4124 C 0 0 0 0 0 0 -0.4370 -6.9435 2.5282 C 0 0 0 0 0 0 0.0114 -8.3811 2.7201 C 0 0 0 0 0 0 0.1513 -4.1182 0.0243 C 0 0 0 0 0 0 0.4144 -2.7411 0.0899 C 0 0 0 0 0 0 0.9024 -2.0649 -1.0486 C 0 0 0 0 0 0 1.1100 -2.8125 -2.2408 C 0 0 0 0 0 0 1.5820 -2.2342 -3.4484 C 0 0 0 0 0 0 1.7637 -3.0209 -4.6006 C 0 0 0 0 0 0 1.4740 -4.3941 -4.5642 C 0 0 0 0 0 0 1.0015 -4.9705 -3.3723 C 0 0 0 0 0 0 0.8132 -4.2021 -2.2073 C 0 0 0 0 0 0 0.3490 -4.8202 -1.1057 N 0 0 0 0 0 0 1.1886 -0.5954 -0.9307 C 0 0 0 0 0 0 2.2100 -0.0772 -1.3750 O 0 0 0 0 0 0 0.2310 0.0947 -0.3062 N 0 0 0 0 0 0 0.2753 1.5218 -0.0374 C 0 0 0 0 0 0 -0.6001 1.8873 1.1484 C 0 0 0 0 0 0 -1.5561 2.9204 1.0330 C 0 0 0 0 0 0 -2.3734 3.2535 2.1322 C 0 0 0 0 0 0 -2.2331 2.5517 3.3443 C 0 0 0 0 0 0 -1.2762 1.5267 3.4727 C 0 0 0 0 0 0 -0.4600 1.1947 2.3727 C 0 0 0 0 0 0 -3.2673 2.9954 4.7369 S 0 0 0 0 0 0 -4.6792 2.8450 4.3643 O 0 0 0 0 0 0 -2.7232 2.3658 5.9469 O 0 0 0 0 0 0 -2.9810 4.6619 4.9045 N 0 0 0 0 0 0 -2.4054 -7.9533 4.3459 H 0 0 0 0 0 0 -1.0148 -7.4008 5.2924 H 0 0 0 0 0 0 -2.4983 -6.4500 5.2608 H 0 0 0 0 0 0 -2.3870 -4.5045 3.9240 H 0 0 0 0 0 0 -1.5661 -3.2590 1.9678 H 0 0 0 0 0 0 0.7017 -6.6861 0.7078 H 0 0 0 0 0 0 -0.8480 -9.0518 2.7222 H 0 0 0 0 0 0 0.6807 -8.6994 1.9204 H 0 0 0 0 0 0 0.5430 -8.4927 3.6651 H 0 0 0 0 0 0 0.2845 -2.2207 1.0272 H 0 0 0 0 0 0 1.8189 -1.1834 -3.5179 H 0 0 0 0 0 0 2.1292 -2.5683 -5.5129 H 0 0 0 0 0 0 1.6125 -5.0038 -5.4458 H 0 0 0 0 0 0 0.7733 -6.0243 -3.3360 H 0 0 0 0 0 0 -0.5822 -0.4211 -0.0096 H 0 0 0 0 0 0 1.2976 1.8400 0.1781 H 0 0 0 0 0 0 -0.0410 2.0605 -0.9319 H 0 0 0 0 0 0 -1.6710 3.4597 0.1033 H 0 0 0 0 0 0 -3.1115 4.0394 2.0582 H 0 0 0 0 0 0 -1.1744 1.0027 4.4124 H 0 0 0 0 0 0 0.2781 0.4114 2.4740 H 0 0 0 0 0 0 -2.0656 4.7917 5.3289 H 0 0 0 0 0 0 -3.7093 5.0470 5.5018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02767755 > -61.8003 > 9.00375e-05 > 1 > ZINC02767755-927 $$$$ ZINC02769153 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.6802 -0.9817 11.4775 C 0 0 0 0 0 0 4.2295 -0.4222 10.2676 C 0 0 0 0 0 0 5.0690 -0.4195 9.1361 C 0 0 0 0 0 0 6.3681 -0.9756 9.1984 C 0 0 0 0 0 0 6.8087 -1.5338 10.4205 C 0 0 0 0 0 0 5.9706 -1.5380 11.5532 C 0 0 0 0 0 0 7.2502 -0.9692 8.0204 C 0 0 0 0 0 0 8.5939 -1.2650 7.9615 C 0 0 0 0 0 0 9.2528 -1.1358 6.3528 S 0 0 0 0 0 0 7.6522 -0.6730 5.7919 C 0 0 0 0 0 0 6.7364 -0.6321 6.7585 N 0 0 0 0 0 0 7.2526 -0.3550 4.4791 N 0 0 0 0 0 0 8.0007 -0.3175 3.3657 C 0 0 0 0 0 0 9.2010 -0.5782 3.3330 O 0 0 0 0 0 0 7.2909 0.0602 2.0647 C 0 0 0 0 0 0 5.6595 0.8433 2.2839 S 0 0 0 0 0 0 5.1442 1.0974 0.5475 C 0 0 0 0 0 0 5.8883 0.7392 -0.4557 N 0 0 0 0 0 0 5.4539 0.9531 -1.7631 C 0 0 0 0 0 0 6.1349 0.6243 -2.7316 O 0 0 0 0 0 0 4.1489 1.5871 -1.9373 C 0 0 0 0 0 0 3.4045 1.9444 -0.8705 C 0 0 0 0 0 0 3.8767 1.7103 0.4316 N 0 0 0 0 0 0 3.0887 2.0823 1.4690 C 0 0 0 0 0 0 3.2109 3.3733 2.0287 C 0 0 0 0 0 0 2.3919 3.7591 3.1077 C 0 0 0 0 0 0 1.4462 2.8569 3.6325 C 0 0 0 0 0 0 1.3193 1.5685 3.0779 C 0 0 0 0 0 0 2.1380 1.1820 1.9989 C 0 0 0 0 0 0 2.1781 2.5408 -1.1262 N 0 0 0 0 0 0 4.0368 -0.9846 12.3457 H 0 0 0 0 0 0 3.2397 0.0062 10.2052 H 0 0 0 0 0 0 4.7089 0.0161 8.2154 H 0 0 0 0 0 0 7.7924 -1.9703 10.4990 H 0 0 0 0 0 0 6.3183 -1.9696 12.4807 H 0 0 0 0 0 0 9.2458 -1.5487 8.7717 H 0 0 0 0 0 0 6.2813 -0.1093 4.3706 H 0 0 0 0 0 0 7.1766 -0.8418 1.4630 H 0 0 0 0 0 0 7.9339 0.7374 1.5014 H 0 0 0 0 0 0 3.7984 1.7610 -2.9440 H 0 0 0 0 0 0 3.9372 4.0668 1.6294 H 0 0 0 0 0 0 2.4921 4.7467 3.5342 H 0 0 0 0 0 0 0.8198 3.1524 4.4623 H 0 0 0 0 0 0 0.5958 0.8749 3.4811 H 0 0 0 0 0 0 2.0394 0.1924 1.5760 H 0 0 0 0 0 0 1.5753 2.8402 -0.3711 H 0 0 0 0 0 0 1.8403 2.7211 -2.0604 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC02769153 > 9.70833 > 0.000152301 > 1 > ZINC02769153-928 $$$$ ZINC02779752 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.7414 0.9290 0.2859 C 0 0 0 0 0 0 0.3689 1.0918 0.0283 C 0 0 0 0 0 0 -0.1499 2.3771 -0.2100 C 0 0 0 0 0 0 0.6931 3.5055 -0.1933 C 0 0 0 0 0 0 2.0856 3.3514 0.0661 C 0 0 0 0 0 0 2.5907 2.0521 0.3039 C 0 0 0 0 0 0 3.0545 4.4684 0.1046 C 0 0 0 0 0 0 2.7210 5.6946 -0.0899 N 0 0 0 0 0 0 3.6960 6.6334 -0.0318 N 0 0 0 0 0 0 3.4801 7.9478 -0.1829 C 0 0 0 0 0 0 2.3675 8.4352 -0.3765 O 0 0 0 0 0 0 4.6792 8.8044 -0.0828 C 0 0 0 0 0 0 4.7867 10.1669 -0.0492 C 0 0 0 0 0 0 6.1739 10.4626 0.0604 C 0 0 0 0 0 0 6.8291 9.2628 0.0763 C 0 0 0 0 0 0 5.9243 8.2373 -0.0088 O 0 0 0 0 0 0 8.2739 8.9699 0.1683 C 0 0 0 0 0 0 9.0907 9.8670 0.3713 O 0 0 0 0 0 0 8.6136 7.6841 0.0001 N 0 0 0 0 0 0 9.8873 7.2251 0.0485 N 0 0 0 0 0 0 10.0835 5.9723 -0.1623 C 0 0 0 0 0 0 11.4244 5.3485 -0.1356 C 0 0 0 0 0 0 11.4938 3.9594 -0.3908 C 0 0 0 0 0 0 12.7281 3.2813 -0.3851 C 0 0 0 0 0 0 13.9149 3.9877 -0.1225 C 0 0 0 0 0 0 13.8638 5.3698 0.1330 C 0 0 0 0 0 0 12.6332 6.0551 0.1287 C 0 0 0 0 0 0 12.6636 7.3969 0.3849 O 0 0 0 0 0 0 0.1163 4.7208 -0.4330 O 0 0 0 0 0 0 2.1418 -0.0578 0.4700 H 0 0 0 0 0 0 -0.2882 0.2342 0.0133 H 0 0 0 0 0 0 -1.2050 2.5021 -0.4075 H 0 0 0 0 0 0 3.6415 1.9026 0.5046 H 0 0 0 0 0 0 4.0966 4.2188 0.3104 H 0 0 0 0 0 0 4.6350 6.3154 0.1469 H 0 0 0 0 0 0 3.9570 10.8586 -0.0947 H 0 0 0 0 0 0 6.6485 11.4324 0.1173 H 0 0 0 0 0 0 7.8861 7.0124 -0.1851 H 0 0 0 0 0 0 9.2339 5.3212 -0.3736 H 0 0 0 0 0 0 10.5953 3.3958 -0.5956 H 0 0 0 0 0 0 12.7653 2.2194 -0.5824 H 0 0 0 0 0 0 14.8652 3.4734 -0.1169 H 0 0 0 0 0 0 14.7763 5.9127 0.3344 H 0 0 0 0 0 0 11.7951 7.7868 0.3546 H 0 0 0 0 0 0 0.7497 5.4312 -0.3950 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02779752 > 47.0676 > 7.29942e-05 > 1 > ZINC02779752-929 $$$$ ZINC02782079 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.8291 3.4424 -5.0725 C 0 0 0 0 0 0 1.0693 3.0550 -3.7421 C 0 0 0 0 0 0 0.2211 2.1232 -3.1129 C 0 0 0 0 0 0 -0.8829 1.5659 -3.8059 C 0 0 0 0 0 0 -1.1128 1.9620 -5.1513 C 0 0 0 0 0 0 -0.2595 2.8955 -5.7758 C 0 0 0 0 0 0 -2.1960 1.4254 -5.8742 C 0 0 0 0 0 0 -3.0589 0.4987 -5.2649 C 0 0 0 0 0 0 -2.8425 0.1039 -3.9328 C 0 0 0 0 0 0 -1.7522 0.6224 -3.1928 C 0 0 0 0 0 0 -1.5340 0.2651 -1.8321 N 0 0 0 0 0 0 -1.8676 -0.8581 -1.1745 C 0 0 0 0 0 0 -2.4706 -1.8040 -1.6746 O 0 0 0 0 0 0 -1.4526 -0.9333 0.2946 C 0 0 0 0 0 0 -0.1476 0.2521 0.7790 S 0 0 0 0 0 0 0.0242 -0.2117 2.4661 C 0 0 0 0 0 0 0.9926 0.3070 3.2295 N 0 0 0 0 0 0 1.6927 0.9740 2.9608 H 0 0 0 0 0 0 0.7846 -0.2781 4.4097 C 0 0 0 0 0 0 -0.2499 -1.1206 4.4141 N 0 0 0 0 0 0 -0.7530 -1.0757 3.1259 N 0 0 0 0 0 0 1.6065 0.0048 5.4911 N 0 0 0 0 0 0 1.4081 -0.7331 6.6676 N 0 0 0 0 0 0 2.1501 -0.5374 7.8210 C 0 0 0 0 0 0 3.1374 0.3729 7.9522 C 0 0 0 0 0 0 3.9502 0.5699 9.2208 C 0 0 0 0 0 0 3.3384 -0.1490 10.4353 C 0 0 0 0 0 0 2.8340 -1.5470 10.0560 C 0 0 0 0 0 0 1.7572 -1.4649 8.9607 C 0 0 0 0 0 0 1.4806 4.1562 -5.5555 H 0 0 0 0 0 0 1.9086 3.4711 -3.2040 H 0 0 0 0 0 0 0.4449 1.8441 -2.0953 H 0 0 0 0 0 0 -0.4360 3.1959 -6.7985 H 0 0 0 0 0 0 -2.3725 1.7232 -6.8977 H 0 0 0 0 0 0 -3.8928 0.0910 -5.8173 H 0 0 0 0 0 0 -3.5354 -0.5969 -3.4911 H 0 0 0 0 0 0 -0.9710 0.9037 -1.2921 H 0 0 0 0 0 0 -2.3399 -0.7670 0.9064 H 0 0 0 0 0 0 -1.1083 -1.9474 0.5024 H 0 0 0 0 0 0 2.4153 0.6020 5.4204 H 0 0 0 0 0 0 0.6615 -1.4235 6.6486 H 0 0 0 0 0 0 3.4129 1.0105 7.1275 H 0 0 0 0 0 0 4.9568 0.1951 9.0329 H 0 0 0 0 0 0 4.0427 1.6362 9.4284 H 0 0 0 0 0 0 4.0709 -0.2124 11.2409 H 0 0 0 0 0 0 2.5044 0.4377 10.8235 H 0 0 0 0 0 0 3.6709 -2.1503 9.7012 H 0 0 0 0 0 0 2.4345 -2.0575 10.9330 H 0 0 0 0 0 0 0.8338 -1.0802 9.3959 H 0 0 0 0 0 0 1.5340 -2.4627 8.5803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02782079 > -26.5676 > 0.0001371 > 1 > ZINC02782079-930 $$$$ ZINC02785426 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.3590 -4.5669 1.3221 C 0 0 0 0 0 0 -0.8911 -4.1850 1.5896 C 0 0 1 0 0 0 -0.2713 -4.8234 0.9600 H 0 0 0 0 0 0 -0.6000 -2.7437 1.1758 C 0 0 0 0 0 0 -1.3188 -1.6628 1.7354 C 0 0 0 0 0 0 -1.0495 -0.3412 1.3312 C 0 0 0 0 0 0 -0.0614 -0.0862 0.3594 C 0 0 0 0 0 0 0.2128 1.2345 -0.0503 C 0 0 0 0 0 0 1.1990 1.5015 -1.0210 C 0 0 0 0 0 0 1.9170 0.4169 -1.5842 C 0 0 0 0 0 0 1.6478 -0.9051 -1.1787 C 0 0 0 0 0 0 0.6602 -1.1628 -0.2075 C 0 0 0 0 0 0 0.3883 -2.4847 0.2009 C 0 0 0 0 0 0 1.3978 2.8223 -1.3595 O 0 0 0 0 0 0 2.3930 3.1242 -2.3261 C 0 0 0 0 0 0 -0.4801 -4.5124 3.0373 C 0 0 0 0 0 0 -0.1364 -3.6536 3.8483 O 0 0 0 0 0 0 -0.5479 -5.8264 3.3013 O 0 0 0 0 0 0 -0.2037 -6.2908 4.6060 C 0 0 0 0 0 0 -0.3815 -7.8100 4.6947 C 0 0 0 0 0 0 -0.2101 -8.3710 5.7741 O 0 0 0 0 0 0 -0.7363 -8.4411 3.5605 N 0 0 0 0 0 0 -0.9775 -9.8210 3.3264 C 0 0 0 0 0 0 -1.7296 -10.1604 2.1795 C 0 0 0 0 0 0 -1.9951 -11.5101 1.8741 C 0 0 0 0 0 0 -1.4976 -12.5256 2.7104 C 0 0 0 0 0 0 -0.7369 -12.2047 3.8500 C 0 0 0 0 0 0 -0.4736 -10.8543 4.1561 C 0 0 0 0 0 0 -1.8533 -14.2341 2.3101 S 0 0 0 0 0 0 -1.6573 -14.4502 0.8711 O 0 0 0 0 0 0 -1.2152 -15.0997 3.3099 O 0 0 0 0 0 0 -3.5241 -14.3394 2.5953 N 0 0 0 0 0 0 -3.0453 -3.9696 1.9230 H 0 0 0 0 0 0 -2.6128 -4.4075 0.2740 H 0 0 0 0 0 0 -2.5511 -5.6158 1.5480 H 0 0 0 0 0 0 -2.0728 -1.8406 2.4884 H 0 0 0 0 0 0 -1.6027 0.4746 1.7732 H 0 0 0 0 0 0 -0.3352 2.0590 0.3809 H 0 0 0 0 0 0 2.6809 0.5718 -2.3300 H 0 0 0 0 0 0 2.2051 -1.7192 -1.6176 H 0 0 0 0 0 0 0.9421 -3.3019 -0.2371 H 0 0 0 0 0 0 3.3814 2.8034 -1.9942 H 0 0 0 0 0 0 2.1666 2.6636 -3.2886 H 0 0 0 0 0 0 2.4309 4.2028 -2.4782 H 0 0 0 0 0 0 0.8336 -6.0436 4.8392 H 0 0 0 0 0 0 -0.8362 -5.8193 5.3606 H 0 0 0 0 0 0 -0.8980 -7.8125 2.7880 H 0 0 0 0 0 0 -2.1164 -9.3913 1.5267 H 0 0 0 0 0 0 -2.5743 -11.7802 1.0027 H 0 0 0 0 0 0 -0.3538 -12.9929 4.4819 H 0 0 0 0 0 0 0.1250 -10.6372 5.0286 H 0 0 0 0 0 0 -3.6800 -14.3573 3.6005 H 0 0 0 0 0 0 -3.8619 -15.1987 2.1676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02785426 > 2_S_16_4_1_3 > -13.8283 > 7.40768e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC02785426-931 $$$$ ZINC02785427 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1021 -5.4719 0.3420 C 0 0 0 0 0 0 -0.4562 -4.4918 -0.7068 C 0 0 2 0 0 0 0.0356 -4.7168 -1.6531 H 0 0 0 0 0 0 -0.1102 -3.0438 -0.3648 C 0 0 0 0 0 0 -0.5119 -2.4660 0.8612 C 0 0 0 0 0 0 -0.1711 -1.1348 1.1683 C 0 0 0 0 0 0 0.5791 -0.3679 0.2545 C 0 0 0 0 0 0 0.9243 0.9651 0.5559 C 0 0 0 0 0 0 1.6739 1.7416 -0.3503 C 0 0 0 0 0 0 2.0792 1.1606 -1.5780 C 0 0 0 0 0 0 1.7371 -0.1710 -1.8851 C 0 0 0 0 0 0 0.9873 -0.9400 -0.9733 C 0 0 0 0 0 0 0.6429 -2.2730 -1.2774 C 0 0 0 0 0 0 1.9647 3.0339 0.0294 O 0 0 0 0 0 0 2.7089 3.8449 -0.8675 C 0 0 0 0 0 0 -1.9570 -4.7310 -0.9567 C 0 0 0 0 0 0 -2.8208 -3.8905 -0.7104 O 0 0 0 0 0 0 -2.2015 -5.9504 -1.4609 O 0 0 0 0 0 0 -3.5484 -6.3265 -1.7446 C 0 0 0 0 0 0 -3.5990 -7.7619 -2.2777 C 0 0 0 0 0 0 -4.6636 -8.2075 -2.6988 O 0 0 0 0 0 0 -2.4433 -8.4506 -2.2597 N 0 0 0 0 0 0 -2.1720 -9.7803 -2.6787 C 0 0 0 0 0 0 -0.8244 -10.1132 -2.9419 C 0 0 0 0 0 0 -0.4777 -11.4178 -3.3462 C 0 0 0 0 0 0 -1.4787 -12.3971 -3.4766 C 0 0 0 0 0 0 -2.8239 -12.0848 -3.2064 C 0 0 0 0 0 0 -3.1704 -10.7792 -2.8042 C 0 0 0 0 0 0 -1.0190 -14.0466 -3.9999 S 0 0 0 0 0 0 0.1968 -14.4639 -3.2904 O 0 0 0 0 0 0 -2.2208 -14.8899 -4.0246 O 0 0 0 0 0 0 -0.5786 -13.8089 -5.6228 N 0 0 0 0 0 0 1.1798 -5.3470 0.4497 H 0 0 0 0 0 0 -0.3486 -5.3115 1.3218 H 0 0 0 0 0 0 -0.0791 -6.5097 0.0622 H 0 0 0 0 0 0 -1.0955 -3.0374 1.5683 H 0 0 0 0 0 0 -0.4912 -0.7055 2.1064 H 0 0 0 0 0 0 0.6137 1.4056 1.4917 H 0 0 0 0 0 0 2.6538 1.7156 -2.3030 H 0 0 0 0 0 0 2.0533 -0.5973 -2.8255 H 0 0 0 0 0 0 0.9590 -2.7038 -2.2160 H 0 0 0 0 0 0 3.6973 3.4247 -1.0581 H 0 0 0 0 0 0 2.1832 3.9788 -1.8138 H 0 0 0 0 0 0 2.8502 4.8317 -0.4269 H 0 0 0 0 0 0 -4.1627 -6.2668 -0.8442 H 0 0 0 0 0 0 -3.9831 -5.6570 -2.4893 H 0 0 0 0 0 0 -1.6565 -7.9018 -1.9469 H 0 0 0 0 0 0 -0.0444 -9.3721 -2.8441 H 0 0 0 0 0 0 0.5492 -11.6811 -3.5559 H 0 0 0 0 0 0 -3.5841 -12.8465 -3.3028 H 0 0 0 0 0 0 -4.2082 -10.5709 -2.5893 H 0 0 0 0 0 0 -1.4252 -13.6788 -6.1718 H 0 0 0 0 0 0 -0.0753 -14.6361 -5.9356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02785427 > 2_R_16_4_1_3 > -13.8138 > 0.000106178 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC02785427-932 $$$$ ZINC02790774 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.9554 -0.7418 0.5569 C 0 0 0 0 0 0 4.9539 0.7787 0.6279 C 0 0 0 0 0 0 6.0879 1.4210 1.1720 C 0 0 0 0 0 0 6.1420 2.8230 1.2690 C 0 0 0 0 0 0 5.0614 3.5989 0.8166 C 0 0 0 0 0 0 3.9267 2.9698 0.2716 C 0 0 0 0 0 0 3.8518 1.5591 0.1762 C 0 0 0 0 0 0 2.6207 0.9354 -0.4272 C 0 0 0 0 0 0 2.6761 0.0047 -1.2323 O 0 0 0 0 0 0 1.4582 1.4382 0.0029 N 0 0 0 0 0 0 0.2492 0.9387 -0.4697 N 0 0 0 0 0 0 -0.9736 1.5412 -0.2200 C 0 0 0 0 0 0 -1.1197 2.6612 0.5135 C 0 0 0 0 0 0 -2.1211 0.8868 -0.8766 C 0 0 0 0 0 0 -2.2269 -0.5215 -0.9026 C 0 0 0 0 0 0 -3.3272 -1.1484 -1.5188 C 0 0 0 0 0 0 -4.3517 -0.3819 -2.1171 C 0 0 0 0 0 0 -4.2449 1.0256 -2.0922 C 0 0 0 0 0 0 -3.1460 1.6527 -1.4732 C 0 0 0 0 0 0 -5.4972 -1.0410 -2.7723 C 0 0 0 0 0 0 -6.0211 -0.5764 -3.9227 C 0 0 0 0 0 0 -6.0060 -2.1279 -2.0791 N 0 0 0 0 0 0 -7.1224 -2.8456 -2.4950 N 0 0 0 0 0 0 -7.6871 -3.7563 -1.6945 C 0 0 0 0 0 0 -7.2394 -4.0163 -0.5767 O 0 0 0 0 0 0 -8.8803 -4.4690 -2.2751 C 0 0 0 0 0 0 -9.8733 -3.7096 -2.9400 C 0 0 0 0 0 0 -11.0119 -4.3291 -3.4877 C 0 0 0 0 0 0 -11.1758 -5.7198 -3.3718 C 0 0 0 0 0 0 -10.2038 -6.4874 -2.7054 C 0 0 0 0 0 0 -9.0566 -5.8767 -2.1527 C 0 0 0 0 0 0 -8.0394 -6.7643 -1.4496 C 0 0 0 0 0 0 5.0190 -1.0726 -0.4804 H 0 0 0 0 0 0 5.8027 -1.1676 1.0946 H 0 0 0 0 0 0 4.0463 -1.1543 0.9954 H 0 0 0 0 0 0 6.9293 0.8383 1.5188 H 0 0 0 0 0 0 7.0166 3.3023 1.6847 H 0 0 0 0 0 0 5.1067 4.6766 0.8801 H 0 0 0 0 0 0 3.1152 3.5847 -0.0907 H 0 0 0 0 0 0 1.4062 2.1633 0.7003 H 0 0 0 0 0 0 0.3294 0.1862 -1.1475 H 0 0 0 0 0 0 -2.0954 3.0991 0.6676 H 0 0 0 0 0 0 -0.2871 3.1650 0.9784 H 0 0 0 0 0 0 -1.4657 -1.1327 -0.4398 H 0 0 0 0 0 0 -3.3742 -2.2276 -1.5369 H 0 0 0 0 0 0 -5.0155 1.6357 -2.5395 H 0 0 0 0 0 0 -3.0887 2.7311 -1.4701 H 0 0 0 0 0 0 -6.8736 -1.0329 -4.4001 H 0 0 0 0 0 0 -5.5941 0.2836 -4.4181 H 0 0 0 0 0 0 -5.6740 -2.3508 -1.1451 H 0 0 0 0 0 0 -7.4525 -2.6665 -3.4298 H 0 0 0 0 0 0 -9.7761 -2.6363 -3.0205 H 0 0 0 0 0 0 -11.7637 -3.7369 -3.9895 H 0 0 0 0 0 0 -12.0504 -6.1988 -3.7878 H 0 0 0 0 0 0 -10.3471 -7.5550 -2.6192 H 0 0 0 0 0 0 -8.0455 -6.5708 -0.3763 H 0 0 0 0 0 0 -8.2590 -7.8217 -1.5984 H 0 0 0 0 0 0 -7.0333 -6.5808 -1.8275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02790774 > 15.911 > 5.93166e-05 > 1 > ZINC02790774-933 $$$$ ZINC02800817 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.8410 -0.2428 -0.3813 C 0 0 0 0 0 0 2.2323 0.3055 -1.6279 C 0 0 0 0 0 0 0.9755 0.6952 -1.9884 C 0 0 0 0 0 0 1.0606 1.0926 -3.3535 C 0 0 0 0 0 0 2.3197 1.0099 -3.7617 N 0 0 0 0 0 0 3.0636 0.5032 -2.6847 O 0 0 0 0 0 0 0.0251 1.5542 -4.2848 C 0 0 0 0 0 0 -1.1926 0.8505 -4.4132 C 0 0 0 0 0 0 -2.1961 1.3127 -5.2873 C 0 0 0 0 0 0 -1.9864 2.4818 -6.0434 C 0 0 0 0 0 0 -0.7714 3.1842 -5.9288 C 0 0 0 0 0 0 0.2306 2.7199 -5.0538 C 0 0 0 0 0 0 -0.2384 0.6526 -1.1178 C 0 0 0 0 0 0 -0.3555 -0.1875 -0.2261 O 0 0 0 0 0 0 -1.1465 1.6139 -1.3189 N 0 0 0 0 0 0 -2.3165 1.6455 -0.5730 N 0 0 0 0 0 0 -3.4695 2.2798 -1.0083 C 0 0 0 0 0 0 -3.5544 2.9666 -2.1640 C 0 0 0 0 0 0 -4.6367 2.0935 -0.1262 C 0 0 0 0 0 0 -4.4944 2.1795 1.2761 C 0 0 0 0 0 0 -5.6096 2.0147 2.1180 C 0 0 0 0 0 0 -6.8801 1.7614 1.5693 C 0 0 0 0 0 0 -7.0426 1.6670 0.1667 C 0 0 0 0 0 0 -5.9182 1.8473 -0.6677 C 0 0 0 0 0 0 -8.2938 1.4328 -0.4667 N 0 0 0 0 0 0 -9.4356 0.9378 0.0426 C 0 0 0 0 0 0 -9.5539 0.5066 1.1883 O 0 0 0 0 0 0 -10.5567 0.8524 -0.9270 C 0 0 0 0 0 0 -10.7049 1.6555 -2.0256 C 0 0 0 0 0 0 -11.9334 1.2015 -2.5842 C 0 0 0 0 0 0 -12.4861 0.2209 -1.8846 N 0 0 0 0 0 0 -11.6484 0.0081 -0.8445 N 0 0 0 0 0 0 -11.9802 -1.0058 0.1386 C 0 0 0 0 0 0 2.3983 -1.2069 -0.1308 H 0 0 0 0 0 0 3.9155 -0.3835 -0.4984 H 0 0 0 0 0 0 2.6759 0.4323 0.4579 H 0 0 0 0 0 0 -1.3582 -0.0506 -3.8395 H 0 0 0 0 0 0 -3.1245 0.7674 -5.3798 H 0 0 0 0 0 0 -2.7534 2.8350 -6.7182 H 0 0 0 0 0 0 -0.6043 4.0763 -6.5156 H 0 0 0 0 0 0 1.1651 3.2573 -4.9700 H 0 0 0 0 0 0 -1.0508 2.3352 -2.0176 H 0 0 0 0 0 0 -2.3604 0.9666 0.1820 H 0 0 0 0 0 0 -4.4800 3.4339 -2.4666 H 0 0 0 0 0 0 -2.7159 3.0863 -2.8332 H 0 0 0 0 0 0 -3.5291 2.3882 1.7147 H 0 0 0 0 0 0 -5.4930 2.0884 3.1896 H 0 0 0 0 0 0 -7.7147 1.6523 2.2461 H 0 0 0 0 0 0 -6.0286 1.7766 -1.7396 H 0 0 0 0 0 0 -8.3384 1.6254 -1.4534 H 0 0 0 0 0 0 -10.0638 2.4492 -2.3761 H 0 0 0 0 0 0 -12.4436 1.5572 -3.4681 H 0 0 0 0 0 0 -12.1847 -0.5309 1.0984 H 0 0 0 0 0 0 -12.8613 -1.5682 -0.1729 H 0 0 0 0 0 0 -11.1441 -1.6956 0.2542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02800817 > 1.14077 > 6.64757e-05 > 1 > ZINC02800817-934 $$$$ ZINC02800940 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.4180 12.2509 -4.0289 C 0 0 0 0 0 0 -8.9380 12.9218 -2.7861 C 0 0 0 0 0 0 -8.0007 12.6264 -1.8399 C 0 0 0 0 0 0 -8.0632 13.6763 -0.8793 C 0 0 0 0 0 0 -8.9447 14.5855 -1.2733 N 0 0 0 0 0 0 -9.5100 14.1129 -2.4680 O 0 0 0 0 0 0 -7.3323 13.8721 0.3778 C 0 0 0 0 0 0 -7.2152 12.8209 1.3137 C 0 0 0 0 0 0 -6.4880 13.0038 2.5062 C 0 0 0 0 0 0 -5.8755 14.2430 2.7737 C 0 0 0 0 0 0 -5.9958 15.2998 1.8509 C 0 0 0 0 0 0 -6.7233 15.1142 0.6586 C 0 0 0 0 0 0 -7.1336 11.4095 -1.8161 C 0 0 0 0 0 0 -7.5161 10.3442 -2.2994 O 0 0 0 0 0 0 -5.9067 11.5649 -1.3066 N 0 0 0 0 0 0 -5.0366 10.4869 -1.2219 N 0 0 0 0 0 0 -3.9918 10.4335 -0.3124 C 0 0 0 0 0 0 -3.6842 11.4368 0.5323 C 0 0 0 0 0 0 -3.2648 9.1501 -0.2937 C 0 0 0 0 0 0 -2.8478 8.5728 0.9252 C 0 0 0 0 0 0 -2.1475 7.3513 0.9405 C 0 0 0 0 0 0 -1.8502 6.6802 -0.2638 C 0 0 0 0 0 0 -2.2485 7.2649 -1.4891 C 0 0 0 0 0 0 -2.9497 8.4858 -1.4994 C 0 0 0 0 0 0 -1.1239 5.4626 -0.1702 N 0 0 0 0 0 0 -0.9665 4.4862 -1.0804 C 0 0 0 0 0 0 -1.5588 4.4482 -2.1585 O 0 0 0 0 0 0 -0.1000 3.3510 -0.6706 C 0 0 0 0 0 0 -0.1973 2.0982 -1.2043 C 0 0 0 0 0 0 0.8052 1.3706 -0.5059 C 0 0 0 0 0 0 1.4610 2.1181 0.3726 N 0 0 0 0 0 0 0.9204 3.3519 0.2694 N 0 0 0 0 0 0 1.4682 4.4160 1.0919 C 0 0 0 0 0 0 -9.8632 11.2840 -3.7948 H 0 0 0 0 0 0 -10.1693 12.8560 -4.5364 H 0 0 0 0 0 0 -8.5926 12.0834 -4.7203 H 0 0 0 0 0 0 -7.6865 11.8682 1.1171 H 0 0 0 0 0 0 -6.4030 12.1935 3.2164 H 0 0 0 0 0 0 -5.3207 14.3860 3.6902 H 0 0 0 0 0 0 -5.5344 16.2548 2.0584 H 0 0 0 0 0 0 -6.8184 15.9276 -0.0474 H 0 0 0 0 0 0 -5.5602 12.4388 -0.9408 H 0 0 0 0 0 0 -5.3649 9.6365 -1.6713 H 0 0 0 0 0 0 -4.2254 12.3705 0.5497 H 0 0 0 0 0 0 -2.8678 11.3425 1.2334 H 0 0 0 0 0 0 -3.0769 9.0608 1.8611 H 0 0 0 0 0 0 -1.8503 6.9339 1.8914 H 0 0 0 0 0 0 -2.0201 6.8021 -2.4378 H 0 0 0 0 0 0 -3.2324 8.9178 -2.4485 H 0 0 0 0 0 0 -0.6862 5.2755 0.7161 H 0 0 0 0 0 0 -0.8816 1.7631 -1.9699 H 0 0 0 0 0 0 1.0762 0.3294 -0.6088 H 0 0 0 0 0 0 1.6092 5.3173 0.4946 H 0 0 0 0 0 0 0.7978 4.6239 1.9255 H 0 0 0 0 0 0 2.4385 4.1193 1.4935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02800940 > 1.66544 > 0.000140775 > 1 > ZINC02800940-935 $$$$ ZINC02801784 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.0940 -1.8011 -2.0874 C 0 0 0 0 0 0 2.5173 -2.3360 -1.8602 C 0 0 0 0 0 0 2.9127 -2.4394 -0.3687 C 0 0 1 0 0 0 2.1108 -2.9755 0.1397 H 0 0 0 0 0 0 4.2060 -3.2523 -0.1740 C 0 0 0 0 0 0 5.0176 -3.3532 -1.0928 O 0 0 0 0 0 0 4.3669 -3.8265 1.0291 N 0 0 0 0 0 0 5.4623 -4.5830 1.5195 C 0 0 0 0 0 0 6.2979 -5.3646 0.6838 C 0 0 0 0 0 0 7.3573 -6.1107 1.2380 C 0 0 0 0 0 0 7.5801 -6.0814 2.6271 C 0 0 0 0 0 0 6.7464 -5.3217 3.4688 C 0 0 0 0 0 0 5.6886 -4.5748 2.9136 C 0 0 0 0 0 0 8.9061 -7.0558 3.3356 S 0 0 0 0 0 0 10.2006 -6.4897 2.9383 O 0 0 0 0 0 0 8.5857 -7.3165 4.7451 O 0 0 0 0 0 0 8.7587 -8.5501 2.5389 N 0 0 0 0 0 0 3.0436 -0.7804 0.3773 S 0 0 0 0 0 0 3.2191 -1.1411 2.1087 C 0 0 0 0 0 0 2.5740 -2.2052 2.5807 N 0 0 0 0 0 0 2.6711 -2.4178 3.9017 C 0 0 0 0 0 0 3.4616 -1.6057 4.7209 C 0 0 0 0 0 0 4.1222 -0.5258 4.1072 C 0 0 0 0 0 0 3.9839 -0.3090 2.7883 N 0 0 0 0 0 0 4.9914 0.4153 4.8487 C 0 0 0 0 0 0 4.7848 0.6708 6.2250 C 0 0 0 0 0 0 5.6203 1.5558 6.9356 C 0 0 0 0 0 0 6.6822 2.2022 6.2772 C 0 0 0 0 0 0 6.9030 1.9633 4.9088 C 0 0 0 0 0 0 6.0633 1.0778 4.2047 C 0 0 0 0 0 0 1.9194 -3.6079 4.4560 C 0 0 0 0 0 0 0.3508 -2.4286 -1.5952 H 0 0 0 0 0 0 0.9821 -0.7861 -1.7052 H 0 0 0 0 0 0 0.8561 -1.7772 -3.1511 H 0 0 0 0 0 0 3.2326 -1.6998 -2.3841 H 0 0 0 0 0 0 2.5955 -3.3190 -2.3278 H 0 0 0 0 0 0 3.6581 -3.5517 1.7041 H 0 0 0 0 0 0 6.1403 -5.4058 -0.3844 H 0 0 0 0 0 0 8.0024 -6.7035 0.6059 H 0 0 0 0 0 0 6.9279 -5.3140 4.5338 H 0 0 0 0 0 0 5.0638 -3.9855 3.5678 H 0 0 0 0 0 0 9.6300 -9.0607 2.6646 H 0 0 0 0 0 0 7.9795 -9.0607 2.9472 H 0 0 0 0 0 0 3.5639 -1.8022 5.7778 H 0 0 0 0 0 0 3.9679 0.1940 6.7448 H 0 0 0 0 0 0 5.4445 1.7414 7.9855 H 0 0 0 0 0 0 7.3242 2.8823 6.8189 H 0 0 0 0 0 0 7.7150 2.4587 4.3959 H 0 0 0 0 0 0 6.2419 0.9023 3.1530 H 0 0 0 0 0 0 1.6111 -3.4249 5.4853 H 0 0 0 0 0 0 1.0237 -3.8094 3.8674 H 0 0 0 0 0 0 2.5507 -4.4962 4.4369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02801784 > 3_S_18_5_2_4 > -135.639 > 8.29612e-05 > 1 > 3_S_18_5_2_4 > 3_S_18_5_2_4 > ZINC02801784-936 $$$$ ZINC02801785 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.1901 -1.7192 1.2851 C 0 0 0 0 0 0 1.5875 -2.3006 1.5546 C 0 0 0 0 0 0 2.4808 -2.3834 0.2949 C 0 0 2 0 0 0 1.8961 -2.8773 -0.4815 H 0 0 0 0 0 0 3.7378 -3.2386 0.5395 C 0 0 0 0 0 0 4.1709 -3.3898 1.6808 O 0 0 0 0 0 0 4.2970 -3.7912 -0.5491 N 0 0 0 0 0 0 5.4736 -4.5776 -0.6489 C 0 0 0 0 0 0 6.1757 -4.5477 -1.8740 C 0 0 0 0 0 0 7.3396 -5.3224 -2.0471 C 0 0 0 0 0 0 7.7997 -6.1344 -0.9944 C 0 0 0 0 0 0 7.1058 -6.1813 0.2292 C 0 0 0 0 0 0 5.9404 -5.4073 0.4005 C 0 0 0 0 0 0 9.2738 -7.1228 -1.2328 S 0 0 0 0 0 0 10.1869 -6.4362 -2.1554 O 0 0 0 0 0 0 9.7294 -7.6171 0.0726 O 0 0 0 0 0 0 8.6752 -8.4791 -2.0609 N 0 0 0 0 0 0 2.9099 -0.7132 -0.2987 S 0 0 0 0 0 0 3.6754 -1.0391 -1.8692 C 0 0 0 0 0 0 3.2119 -2.0683 -2.5743 N 0 0 0 0 0 0 3.7633 -2.2531 -3.7833 C 0 0 0 0 0 0 4.8115 -1.4501 -4.2438 C 0 0 0 0 0 0 5.2397 -0.4088 -3.4002 C 0 0 0 0 0 0 4.6508 -0.2185 -2.2075 N 0 0 0 0 0 0 6.3370 0.5187 -3.7561 C 0 0 0 0 0 0 6.6350 0.8136 -5.1075 C 0 0 0 0 0 0 7.6884 1.6857 -5.4482 C 0 0 0 0 0 0 8.4653 2.2793 -4.4368 C 0 0 0 0 0 0 8.1838 2.0007 -3.0871 C 0 0 0 0 0 0 7.1287 1.1284 -2.7540 C 0 0 0 0 0 0 3.2265 -3.4028 -4.6070 C 0 0 0 0 0 0 -0.4071 -1.7115 2.1971 H 0 0 0 0 0 0 0.2468 -0.6920 0.9236 H 0 0 0 0 0 0 -0.3478 -2.3072 0.5412 H 0 0 0 0 0 0 1.4700 -3.2965 1.9851 H 0 0 0 0 0 0 2.0884 -1.7036 2.3186 H 0 0 0 0 0 0 3.8794 -3.4749 -1.4204 H 0 0 0 0 0 0 5.8387 -3.9203 -2.6854 H 0 0 0 0 0 0 7.8886 -5.2993 -2.9774 H 0 0 0 0 0 0 7.4692 -6.8071 1.0312 H 0 0 0 0 0 0 5.4170 -5.4636 1.3442 H 0 0 0 0 0 0 8.1836 -9.0715 -1.3959 H 0 0 0 0 0 0 9.4681 -8.9754 -2.4613 H 0 0 0 0 0 0 5.2751 -1.6252 -5.2032 H 0 0 0 0 0 0 6.0425 0.3777 -5.8973 H 0 0 0 0 0 0 7.8985 1.9019 -6.4859 H 0 0 0 0 0 0 9.2732 2.9492 -4.6945 H 0 0 0 0 0 0 8.7747 2.4553 -2.3049 H 0 0 0 0 0 0 6.9210 0.9219 -1.7134 H 0 0 0 0 0 0 3.7871 -4.3133 -4.3960 H 0 0 0 0 0 0 2.1755 -3.5852 -4.3798 H 0 0 0 0 0 0 3.3074 -3.1860 -5.6721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02801785 > 3_R_18_5_2_4 > -135.631 > 0.000111475 > 1 > 3_R_18_5_2_4 > 3_R_18_5_2_4 > ZINC02801785-937 $$$$ ZINC02807609 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.9171 15.5710 1.1693 C 0 0 0 0 0 0 -10.5837 14.9281 1.0125 C 0 0 0 0 0 0 -10.1808 13.7213 0.5181 C 0 0 0 0 0 0 -8.7665 13.7518 0.6666 C 0 0 0 0 0 0 -8.3527 14.8903 1.2084 N 0 0 0 0 0 0 -9.5092 15.6460 1.4317 O 0 0 0 0 0 0 -7.9073 12.5961 0.2387 C 0 0 0 0 0 0 -8.4001 11.5827 -0.2591 O 0 0 0 0 0 0 -6.6018 12.8118 0.4637 N 0 0 0 0 0 0 -5.4680 11.9924 0.2145 C 0 0 0 0 0 0 -4.2102 12.5076 0.5906 C 0 0 0 0 0 0 -3.0359 11.7604 0.3778 C 0 0 0 0 0 0 -3.0936 10.4784 -0.2100 C 0 0 0 0 0 0 -4.3528 9.9668 -0.5934 C 0 0 0 0 0 0 -5.5297 10.7113 -0.3840 C 0 0 0 0 0 0 -1.8636 9.6977 -0.4423 C 0 0 0 0 0 0 -0.7194 10.2793 -0.8498 C 0 0 0 0 0 0 -1.9802 8.3465 -0.1565 N 0 0 0 0 0 0 -0.9231 7.4500 -0.2529 N 0 0 0 0 0 0 -1.0504 6.2001 0.2055 C 0 0 0 0 0 0 -2.0986 5.7902 0.7020 O 0 0 0 0 0 0 0.1555 5.3552 0.0186 C 0 0 0 0 0 0 1.4553 5.7791 0.1692 C 0 0 0 0 0 0 2.6374 4.5407 -0.1110 S 0 0 0 0 0 0 1.3745 3.3539 -0.4161 C 0 0 0 0 0 0 0.0684 3.9380 -0.2987 C 0 0 0 0 0 0 -1.0256 3.0632 -0.5194 C 0 0 0 0 0 0 -0.8525 1.7021 -0.8349 C 0 0 0 0 0 0 0.4414 1.1664 -0.9448 C 0 0 0 0 0 0 1.5570 1.9949 -0.7340 C 0 0 0 0 0 0 -12.1143 15.7949 2.2176 H 0 0 0 0 0 0 -11.9611 16.5050 0.6095 H 0 0 0 0 0 0 -12.7107 14.9187 0.8057 H 0 0 0 0 0 0 -10.7845 12.9251 0.1092 H 0 0 0 0 0 0 -6.4368 13.7161 0.8844 H 0 0 0 0 0 0 -4.1313 13.4827 1.0490 H 0 0 0 0 0 0 -2.0860 12.1741 0.6828 H 0 0 0 0 0 0 -4.4253 8.9983 -1.0666 H 0 0 0 0 0 0 -6.4639 10.2720 -0.6984 H 0 0 0 0 0 0 -0.6771 11.3406 -1.0482 H 0 0 0 0 0 0 0.1934 9.7250 -1.0001 H 0 0 0 0 0 0 -2.8208 7.9738 0.2759 H 0 0 0 0 0 0 -0.0982 7.7809 -0.7259 H 0 0 0 0 0 0 1.7966 6.7661 0.4461 H 0 0 0 0 0 0 -2.0279 3.4569 -0.4325 H 0 0 0 0 0 0 -1.7155 1.0698 -0.9909 H 0 0 0 0 0 0 0.5765 0.1209 -1.1865 H 0 0 0 0 0 0 2.5568 1.5946 -0.8115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02807609 > -3.53827 > 0.000126965 > 1 > ZINC02807609-938 $$$$ ZINC02807643 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.5315 1.3629 2.9979 C 0 0 0 0 0 0 -0.0694 2.7000 2.6161 C 0 0 0 0 0 0 -1.2209 3.1736 3.2777 C 0 0 0 0 0 0 -1.7743 4.4202 2.9272 C 0 0 0 0 0 0 -1.1780 5.1977 1.9160 C 0 0 0 0 0 0 -0.0233 4.7321 1.2502 C 0 0 0 0 0 0 0.5271 3.4806 1.6044 C 0 0 0 0 0 0 0.5533 5.4804 0.2790 N 0 0 0 0 0 0 0.1153 5.2942 -1.0425 C 0 0 0 0 0 0 0.6581 6.0145 -2.0456 C 0 0 0 0 0 0 1.7070 6.9971 -1.7813 C 0 0 0 0 0 0 2.2049 7.6553 -2.6916 O 0 0 0 0 0 0 2.1152 7.1523 -0.4572 N 0 0 0 0 0 0 1.5684 6.4412 0.4831 C 0 0 0 0 0 0 2.0607 6.5985 2.2374 S 0 0 0 0 0 0 3.3547 7.8785 2.1367 C 0 0 0 0 0 0 4.0198 8.2255 3.4697 C 0 0 0 0 0 0 4.7263 9.2286 3.5369 O 0 0 0 0 0 0 3.7959 7.3930 4.4981 N 0 0 0 0 0 0 4.2860 7.4773 5.8160 C 0 0 0 0 0 0 3.9218 6.5372 6.6867 N 0 0 0 0 0 0 4.4726 6.7247 7.9639 C 0 0 0 0 0 0 5.2673 7.8480 8.0169 C 0 0 0 0 0 0 5.3542 8.6964 6.4965 S 0 0 0 0 0 0 4.1717 5.7715 9.0440 C 0 0 0 0 0 0 4.9037 5.8044 10.2531 C 0 0 0 0 0 0 4.6163 4.8981 11.2931 C 0 0 0 0 0 0 3.5905 3.9476 11.1364 C 0 0 0 0 0 0 2.8535 3.9047 9.9383 C 0 0 0 0 0 0 3.1431 4.8114 8.8996 C 0 0 0 0 0 0 -0.8739 4.3821 -1.3811 N 0 0 0 0 0 0 -0.2381 0.6751 3.3494 H 0 0 0 0 0 0 1.0303 0.9012 2.1451 H 0 0 0 0 0 0 1.2646 1.4942 3.7942 H 0 0 0 0 0 0 -1.6823 2.5855 4.0584 H 0 0 0 0 0 0 -2.6551 4.7828 3.4367 H 0 0 0 0 0 0 -1.6035 6.1551 1.6512 H 0 0 0 0 0 0 1.4125 3.1261 1.0960 H 0 0 0 0 0 0 0.3311 5.8817 -3.0664 H 0 0 0 0 0 0 4.1295 7.5488 1.4441 H 0 0 0 0 0 0 2.9205 8.7867 1.7174 H 0 0 0 0 0 0 3.1882 6.6107 4.3119 H 0 0 0 0 0 0 5.8082 8.2373 8.8641 H 0 0 0 0 0 0 5.6979 6.5217 10.3919 H 0 0 0 0 0 0 5.1844 4.9320 12.2115 H 0 0 0 0 0 0 3.3693 3.2523 11.9334 H 0 0 0 0 0 0 2.0648 3.1769 9.8140 H 0 0 0 0 0 0 2.5664 4.7674 7.9871 H 0 0 0 0 0 0 -1.3184 3.8097 -0.6752 H 0 0 0 0 0 0 -1.1937 4.2453 -2.3288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02807643 > 9.07659 > 6.61297e-05 > 1 > ZINC02807643-939 $$$$ ZINC02818880 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7944 -7.1418 -0.9224 C 0 0 0 0 0 0 -0.8674 -6.8531 0.5679 C 0 0 0 0 0 0 -1.5081 -7.7895 1.4085 C 0 0 0 0 0 0 -1.6056 -7.5575 2.7924 C 0 0 0 0 0 0 -1.0610 -6.3853 3.3443 C 0 0 0 0 0 0 -0.4200 -5.4511 2.5090 C 0 0 0 0 0 0 -0.3084 -5.6674 1.1174 C 0 0 0 0 0 0 0.3661 -4.6400 0.2999 C 0 0 0 0 0 0 -0.1064 -3.3213 0.2571 C 0 0 0 0 0 0 0.5818 -2.3590 -0.5112 C 0 0 0 0 0 0 1.7440 -2.7687 -1.2225 C 0 0 0 0 0 0 2.5049 -1.8901 -2.0376 C 0 0 0 0 0 0 3.6427 -2.3500 -2.7254 C 0 0 0 0 0 0 4.0351 -3.6933 -2.6117 C 0 0 0 0 0 0 3.2818 -4.5690 -1.8104 C 0 0 0 0 0 0 2.1405 -4.1298 -1.1124 C 0 0 0 0 0 0 1.4618 -5.0272 -0.3741 N 0 0 0 0 0 0 0.0538 -0.9537 -0.5246 C 0 0 0 0 0 0 0.7877 0.0209 -0.3837 O 0 0 0 0 0 0 -1.2691 -0.8856 -0.7299 N 0 0 0 0 0 0 -2.1502 0.2814 -0.6895 C 0 0 0 0 0 0 -1.7427 1.3984 0.2614 C 0 0 0 0 0 0 -1.3962 2.6719 -0.2418 C 0 0 0 0 0 0 -1.0004 3.6964 0.6413 C 0 0 0 0 0 0 -0.9569 3.4453 2.0255 C 0 0 0 0 0 0 -1.3026 2.1801 2.5372 C 0 0 0 0 0 0 -1.6982 1.1568 1.6527 C 0 0 0 0 0 0 -0.4172 4.7438 3.1330 S 0 0 0 0 0 0 -1.3007 5.9074 2.9867 O 0 0 0 0 0 0 -0.1362 4.1595 4.4509 O 0 0 0 0 0 0 1.0885 5.1904 2.4838 N 0 0 0 0 0 0 0.2231 -7.4187 -1.2005 H 0 0 0 0 0 0 -1.4564 -7.9603 -1.2051 H 0 0 0 0 0 0 -1.0812 -6.2648 -1.5029 H 0 0 0 0 0 0 -1.9284 -8.6948 0.9948 H 0 0 0 0 0 0 -2.0950 -8.2801 3.4294 H 0 0 0 0 0 0 -1.1292 -6.2046 4.4073 H 0 0 0 0 0 0 0.0052 -4.5564 2.9402 H 0 0 0 0 0 0 -0.9754 -3.0561 0.8421 H 0 0 0 0 0 0 2.2393 -0.8495 -2.1485 H 0 0 0 0 0 0 4.2173 -1.6678 -3.3380 H 0 0 0 0 0 0 4.9099 -4.0515 -3.1355 H 0 0 0 0 0 0 3.5757 -5.6029 -1.7173 H 0 0 0 0 0 0 -1.7080 -1.7813 -0.8741 H 0 0 0 0 0 0 -2.2287 0.6778 -1.7026 H 0 0 0 0 0 0 -3.1518 -0.0516 -0.4156 H 0 0 0 0 0 0 -1.4150 2.8648 -1.3046 H 0 0 0 0 0 0 -0.7222 4.6726 0.2710 H 0 0 0 0 0 0 -1.2555 2.0008 3.6016 H 0 0 0 0 0 0 -1.9533 0.1824 2.0430 H 0 0 0 0 0 0 1.3846 6.0515 2.9371 H 0 0 0 0 0 0 1.7539 4.4423 2.6656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02818880 > -55.5123 > 0.00012558 > 1 > ZINC02818880-940 $$$$ ZINC02835719 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.1906 1.6342 -13.5672 C 0 0 0 0 0 0 -1.0688 1.7666 -12.7030 C 0 0 0 0 0 0 -0.7554 1.7482 -11.1997 C 0 0 0 0 0 0 -2.0152 1.8809 -10.3322 C 0 0 0 0 0 0 -1.6899 1.8618 -8.8512 C 0 0 0 0 0 0 -1.4172 3.0657 -8.1705 C 0 0 0 0 0 0 -1.1155 3.0492 -6.7954 C 0 0 0 0 0 0 -1.1004 1.8278 -6.0840 C 0 0 0 0 0 0 -1.3486 0.6228 -6.7736 C 0 0 0 0 0 0 -1.6497 0.6399 -8.1492 C 0 0 0 0 0 0 -0.7453 1.7556 -4.7100 N 0 0 0 0 0 0 -1.2307 2.4763 -3.6649 C 0 0 0 0 0 0 -2.4866 3.5795 -3.7048 S 0 0 0 0 0 0 -0.5432 2.1316 -2.5474 N 0 0 0 0 0 0 -0.8006 2.6794 -1.2155 C 0 0 0 0 0 0 0.1555 2.0774 -0.1775 C 0 0 0 0 0 0 -0.0949 2.6330 1.2109 C 0 0 0 0 0 0 0.5912 3.7886 1.6448 C 0 0 0 0 0 0 0.3554 4.3075 2.9337 C 0 0 0 0 0 0 -0.5699 3.6718 3.7828 C 0 0 0 0 0 0 -1.2575 2.5183 3.3589 C 0 0 0 0 0 0 -1.0206 2.0003 2.0696 C 0 0 0 0 0 0 -0.8416 4.3263 5.4273 S 0 0 0 0 0 0 -1.3121 5.7137 5.3336 O 0 0 0 0 0 0 -1.5645 3.3240 6.2209 O 0 0 0 0 0 0 0.7291 4.3884 6.0731 N 0 0 0 0 0 0 0.8864 2.4527 -13.3799 H 0 0 0 0 0 0 0.7122 0.6981 -13.3655 H 0 0 0 0 0 0 -0.0618 1.6507 -14.6279 H 0 0 0 0 0 0 -1.7570 0.9554 -12.9444 H 0 0 0 0 0 0 -1.5840 2.6935 -12.9589 H 0 0 0 0 0 0 -0.0665 2.5599 -10.9610 H 0 0 0 0 0 0 -0.2384 0.8217 -10.9461 H 0 0 0 0 0 0 -2.7124 1.0718 -10.5545 H 0 0 0 0 0 0 -2.5393 2.8078 -10.5695 H 0 0 0 0 0 0 -1.4362 4.0077 -8.6993 H 0 0 0 0 0 0 -0.9002 3.9806 -6.2915 H 0 0 0 0 0 0 -1.3230 -0.3224 -6.2517 H 0 0 0 0 0 0 -1.8495 -0.2886 -8.6642 H 0 0 0 0 0 0 -0.1170 1.0032 -4.4866 H 0 0 0 0 0 0 0.2122 1.4714 -2.6274 H 0 0 0 0 0 0 -1.8341 2.4740 -0.9304 H 0 0 0 0 0 0 -0.6856 3.7646 -1.2395 H 0 0 0 0 0 0 0.0467 0.9922 -0.1484 H 0 0 0 0 0 0 1.1909 2.2777 -0.4568 H 0 0 0 0 0 0 1.2963 4.2842 0.9925 H 0 0 0 0 0 0 0.8715 5.1914 3.2801 H 0 0 0 0 0 0 -1.9642 2.0411 4.0226 H 0 0 0 0 0 0 -1.5554 1.1193 1.7439 H 0 0 0 0 0 0 1.0140 3.4430 6.3174 H 0 0 0 0 0 0 0.7034 4.9800 6.9006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02835719 > -14.109 > 8.54489e-05 > 1 > ZINC02835719-941 $$$$ ZINC02836431 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.0954 19.4995 2.0085 C 0 0 0 0 0 0 4.7112 18.1204 1.7343 C 0 0 0 0 0 0 5.2728 17.5092 3.0306 C 0 0 0 0 0 0 3.6896 17.1956 1.0454 C 0 0 0 0 0 0 4.2757 15.9026 0.7268 N 0 0 0 0 0 0 3.6252 14.9225 0.0916 C 0 0 0 0 0 0 2.4573 15.0190 -0.2770 O 0 0 0 0 0 0 4.4014 13.6521 -0.0894 C 0 0 0 0 0 0 5.7770 13.6811 -0.4135 C 0 0 0 0 0 0 6.4831 12.4793 -0.6095 C 0 0 0 0 0 0 5.8213 11.2436 -0.4838 C 0 0 0 0 0 0 4.4499 11.1974 -0.1558 C 0 0 0 0 0 0 3.7416 12.4096 0.0228 C 0 0 0 0 0 0 3.8391 9.9186 -0.0688 N 0 0 0 0 0 0 2.7563 9.5455 0.6337 C 0 0 0 0 0 0 2.0482 10.3010 1.2962 O 0 0 0 0 0 0 2.4022 8.0911 0.5062 C 0 0 0 0 0 0 1.0472 7.6981 0.5025 C 0 0 0 0 0 0 0.6959 6.3386 0.3941 C 0 0 0 0 0 0 1.6932 5.3461 0.2918 C 0 0 0 0 0 0 3.0538 5.7355 0.3250 C 0 0 0 0 0 0 3.4038 7.0957 0.4334 C 0 0 0 0 0 0 1.2603 3.9961 0.1972 N 0 0 0 0 0 0 1.9362 2.8967 -0.1727 C 0 0 0 0 0 0 3.1168 2.8709 -0.5178 O 0 0 0 0 0 0 1.1342 1.6574 -0.1544 C 0 0 0 0 0 0 1.4788 0.3703 -0.4653 C 0 0 0 0 0 0 0.3137 -0.4237 -0.2718 C 0 0 0 0 0 0 -0.6623 0.4367 0.1442 C 0 0 0 0 0 0 -0.1806 1.7085 0.2209 O 0 0 0 0 0 0 3.2502 19.4288 2.6943 H 0 0 0 0 0 0 4.8255 20.1784 2.4504 H 0 0 0 0 0 0 3.7366 19.9613 1.0879 H 0 0 0 0 0 0 5.5462 18.2711 1.0477 H 0 0 0 0 0 0 5.8042 16.5756 2.8467 H 0 0 0 0 0 0 5.9775 18.1886 3.5113 H 0 0 0 0 0 0 4.4762 17.3006 3.7459 H 0 0 0 0 0 0 3.3238 17.6554 0.1249 H 0 0 0 0 0 0 2.8185 17.0439 1.6861 H 0 0 0 0 0 0 5.2100 15.7096 1.0473 H 0 0 0 0 0 0 6.2933 14.6227 -0.5341 H 0 0 0 0 0 0 7.5329 12.5048 -0.8641 H 0 0 0 0 0 0 6.3799 10.3321 -0.6393 H 0 0 0 0 0 0 2.6827 12.4098 0.2418 H 0 0 0 0 0 0 4.3059 9.1662 -0.5466 H 0 0 0 0 0 0 0.2719 8.4480 0.5820 H 0 0 0 0 0 0 -0.3504 6.0696 0.3880 H 0 0 0 0 0 0 3.8498 5.0071 0.2828 H 0 0 0 0 0 0 4.4504 7.3589 0.4771 H 0 0 0 0 0 0 0.2879 3.8167 0.3950 H 0 0 0 0 0 0 2.4585 0.0518 -0.7923 H 0 0 0 0 0 0 0.2043 -1.4887 -0.4184 H 0 0 0 0 0 0 -1.7020 0.3166 0.4149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 M END > ZINC02836431 > 4.41223 > 9.61892e-05 > 1 > ZINC02836431-942 $$$$ ZINC02836938 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.9419 1.3718 -0.1081 C 0 0 0 0 0 0 -2.1864 0.3021 0.1827 C 0 0 0 0 0 0 -2.3656 -1.0655 -0.4445 C 0 0 0 0 0 0 -1.1920 -1.4789 -1.1999 N 0 0 0 0 0 0 -0.1093 -2.1802 -0.7982 C 0 0 0 0 0 0 0.7975 -2.3655 -1.7597 N 0 0 0 0 0 0 0.2755 -1.7575 -2.8765 N 0 0 0 0 0 0 -0.8978 -1.2463 -2.4956 C 0 0 0 0 0 0 -1.9824 -0.3452 -3.5577 S 0 0 0 0 0 0 -0.9290 -0.2636 -5.0494 C 0 0 0 0 0 0 -1.5423 0.5034 -6.2212 C 0 0 0 0 0 0 -0.8399 0.7714 -7.1923 O 0 0 0 0 0 0 -2.8373 0.8454 -6.1009 N 0 0 0 0 0 0 -3.6832 1.5569 -6.9952 C 0 0 0 0 0 0 -3.3983 1.7394 -8.3694 C 0 0 0 0 0 0 -4.2958 2.4451 -9.1919 C 0 0 0 0 0 0 -5.4866 2.9687 -8.6540 C 0 0 0 0 0 0 -5.7945 2.7880 -7.2864 C 0 0 0 0 0 0 -4.8851 2.0764 -6.4696 C 0 0 0 0 0 0 -7.0444 3.3312 -6.7181 N 0 3 0 0 0 0 -7.2670 3.1444 -5.5257 O 0 0 0 0 0 0 -7.8029 3.9429 -7.4635 O 0 5 0 0 0 0 0.0661 -2.7035 0.5958 C 0 0 0 0 0 0 -0.8949 -3.8054 0.9479 C 0 0 0 0 0 0 -1.5842 -3.9177 2.1299 C 0 0 0 0 0 0 -2.3806 -5.0490 2.0832 N 0 0 0 0 0 0 -2.9801 -5.3461 2.8393 H 0 0 0 0 0 0 -2.2252 -5.7072 0.8819 C 0 0 0 0 0 0 -1.2779 -4.9392 0.1417 C 0 0 0 0 0 0 -0.9345 -5.4148 -1.1468 C 0 0 0 0 0 0 -1.5103 -6.5901 -1.6720 C 0 0 0 0 0 0 -2.4456 -7.3232 -0.9175 C 0 0 0 0 0 0 -2.8053 -6.8800 0.3684 C 0 0 0 0 0 0 -2.7669 2.3242 0.3715 H 0 0 0 0 0 0 -3.7448 1.3156 -0.8293 H 0 0 0 0 0 0 -1.3911 0.3998 0.9081 H 0 0 0 0 0 0 -2.5763 -1.7943 0.3363 H 0 0 0 0 0 0 -3.2341 -1.0733 -1.1040 H 0 0 0 0 0 0 0.0200 0.2084 -4.7917 H 0 0 0 0 0 0 -0.7011 -1.2752 -5.3871 H 0 0 0 0 0 0 -3.2318 0.5932 -5.2054 H 0 0 0 0 0 0 -2.5000 1.3421 -8.8189 H 0 0 0 0 0 0 -4.0686 2.5824 -10.2394 H 0 0 0 0 0 0 -6.1673 3.5091 -9.2965 H 0 0 0 0 0 0 -5.1167 1.9365 -5.4235 H 0 0 0 0 0 0 1.0903 -3.0630 0.7015 H 0 0 0 0 0 0 -0.0311 -1.8680 1.2888 H 0 0 0 0 0 0 -1.5730 -3.2779 3.0025 H 0 0 0 0 0 0 -0.2154 -4.8699 -1.7413 H 0 0 0 0 0 0 -1.2288 -6.9302 -2.6593 H 0 0 0 0 0 0 -2.8824 -8.2245 -1.3251 H 0 0 0 0 0 0 -3.5193 -7.4402 0.9521 H 0 0 0 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02836938 > 1.08309 > 0.000131348 > 1 > ZINC02836938-943 $$$$ ZINC02840393 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.1788 -1.4672 0.7555 C 0 0 0 0 0 0 -1.4173 -0.2784 0.5837 O 0 0 0 0 0 0 -2.0102 0.7803 -0.0781 C 0 0 0 0 0 0 -3.3316 0.7573 -0.5891 C 0 0 0 0 0 0 -3.8552 1.8789 -1.2589 C 0 0 0 0 0 0 -3.0671 3.0309 -1.4286 C 0 0 0 0 0 0 -1.7538 3.0669 -0.9254 C 0 0 0 0 0 0 -1.2260 1.9438 -0.2432 C 0 0 0 0 0 0 0.0837 1.8671 0.2976 N 0 0 0 0 0 0 1.0384 2.8085 0.3944 C 0 0 0 0 0 0 0.8775 3.9998 0.1326 O 0 0 0 0 0 0 2.3563 2.3643 0.9863 C 0 0 0 0 0 0 2.8445 1.0600 0.7218 C 0 0 0 0 0 0 4.0738 0.6094 1.2561 C 0 0 0 0 0 0 4.8252 1.5411 2.0204 C 0 0 0 0 0 0 3.1702 3.2380 1.7644 C 0 0 0 0 0 0 2.8360 4.5083 2.0571 N 0 0 0 0 0 0 6.3905 1.2600 2.7769 S 0 0 0 0 0 0 7.5947 1.0253 1.4227 C 0 0 0 0 0 0 8.3687 -0.2964 1.5332 C 0 0 0 0 0 0 8.0460 -1.1152 2.3966 O 0 0 0 0 0 0 9.4684 -0.5357 0.5554 C 0 0 0 0 0 0 9.7750 0.3848 -0.4777 C 0 0 0 0 0 0 10.8198 0.1177 -1.3846 C 0 0 0 0 0 0 11.5680 -1.0685 -1.2718 C 0 0 0 0 0 0 11.2716 -1.9900 -0.2512 C 0 0 0 0 0 0 10.2276 -1.7249 0.6562 C 0 0 0 0 0 0 4.5013 -0.7969 0.9172 C 0 0 0 0 0 0 4.1637 -1.2878 -0.1514 O 0 0 0 0 0 0 5.1533 -1.5217 1.8183 N 0 0 0 0 0 0 -1.5799 -2.2072 1.2864 H 0 0 0 0 0 0 -3.0762 -1.2848 1.3486 H 0 0 0 0 0 0 -2.4627 -1.9023 -0.2039 H 0 0 0 0 0 0 -3.9677 -0.1085 -0.4840 H 0 0 0 0 0 0 -4.8640 1.8537 -1.6472 H 0 0 0 0 0 0 -3.4708 3.8885 -1.9484 H 0 0 0 0 0 0 -1.1801 3.9667 -1.0845 H 0 0 0 0 0 0 0.2685 0.9481 0.6723 H 0 0 0 0 0 0 2.2773 0.3824 0.0969 H 0 0 0 0 0 0 2.0387 4.9148 1.5690 H 0 0 0 0 0 0 3.4663 5.1754 2.4766 H 0 0 0 0 0 0 7.0774 1.0506 0.4640 H 0 0 0 0 0 0 8.3025 1.8538 1.4398 H 0 0 0 0 0 0 9.2254 1.3054 -0.6005 H 0 0 0 0 0 0 11.0514 0.8229 -2.1705 H 0 0 0 0 0 0 12.3701 -1.2723 -1.9674 H 0 0 0 0 0 0 11.8467 -2.9012 -0.1633 H 0 0 0 0 0 0 10.0158 -2.4449 1.4354 H 0 0 0 0 0 0 5.5127 -1.1364 2.6825 H 0 0 0 0 0 0 5.4042 -2.4687 1.5688 H 0 0 0 0 0 0 4.3507 2.7840 2.2450 N 0 3 0 0 0 0 4.9430 3.3852 2.8215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 18 1 0 0 0 15 51 2 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02840393 > 28.8953 > 0.000110581 > 1 > ZINC02840393-944 $$$$ ZINC02840823 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9483 -1.5865 -4.9264 C 0 0 0 0 0 0 0.1983 -1.1642 -3.6797 C 0 0 0 0 0 0 0.6272 -1.6112 -2.4112 C 0 0 0 0 0 0 -0.0734 -1.2222 -1.2519 C 0 0 0 0 0 0 -1.2023 -0.3879 -1.3670 C 0 0 0 0 0 0 -1.6384 0.0579 -2.6290 C 0 0 0 0 0 0 -0.9365 -0.3316 -3.7873 C 0 0 0 0 0 0 -2.0862 0.1341 0.1017 S 0 0 0 0 0 0 -1.5533 -0.5581 1.2844 O 0 0 0 0 0 0 -3.5267 0.1709 -0.1862 O 0 0 0 0 0 0 -1.6384 1.7895 0.2751 N 0 0 0 0 0 0 -0.4187 2.3520 0.2196 C 0 0 0 0 0 0 0.7412 1.6499 0.6123 C 0 0 0 0 0 0 2.0071 2.2622 0.5335 C 0 0 0 0 0 0 2.1328 3.5872 0.0544 C 0 0 0 0 0 0 0.9672 4.2960 -0.3080 C 0 0 0 0 0 0 -0.2987 3.6837 -0.2274 C 0 0 0 0 0 0 3.4730 4.2618 -0.0291 C 0 0 0 0 0 0 3.5695 5.4751 0.1438 O 0 0 0 0 0 0 4.4818 3.4498 -0.3882 N 0 0 0 0 0 0 5.8648 3.7354 -0.5476 C 0 0 0 0 0 0 6.6500 2.7719 -1.2132 C 0 0 0 0 0 0 8.0306 2.9730 -1.4002 C 0 0 0 0 0 0 8.6546 4.1497 -0.9221 C 0 0 0 0 0 0 7.8723 5.1038 -0.2390 C 0 0 0 0 0 0 6.4918 4.9024 -0.0506 C 0 0 0 0 0 0 10.0433 4.4275 -1.0585 N 0 0 0 0 0 0 10.9642 3.8362 -1.8394 C 0 0 0 0 0 0 10.7433 2.9111 -2.6156 O 0 0 0 0 0 0 12.3767 4.3947 -1.7340 C 0 0 0 0 0 0 0.5132 -2.4984 -5.3363 H 0 0 0 0 0 0 0.9016 -0.8104 -5.6909 H 0 0 0 0 0 0 1.9991 -1.7769 -4.7059 H 0 0 0 0 0 0 1.4905 -2.2552 -2.3218 H 0 0 0 0 0 0 0.2456 -1.5599 -0.2765 H 0 0 0 0 0 0 -2.5090 0.6939 -2.6972 H 0 0 0 0 0 0 -1.2742 0.0091 -4.7559 H 0 0 0 0 0 0 -2.4247 2.4095 0.1756 H 0 0 0 0 0 0 0.6717 0.6427 0.9966 H 0 0 0 0 0 0 2.8736 1.7080 0.8635 H 0 0 0 0 0 0 1.0461 5.3184 -0.6516 H 0 0 0 0 0 0 -1.1725 4.2487 -0.5181 H 0 0 0 0 0 0 4.1959 2.5104 -0.6083 H 0 0 0 0 0 0 6.2038 1.8651 -1.5943 H 0 0 0 0 0 0 8.5888 2.2031 -1.9107 H 0 0 0 0 0 0 8.3204 6.0072 0.1479 H 0 0 0 0 0 0 5.9374 5.6587 0.4844 H 0 0 0 0 0 0 10.3815 5.2064 -0.5175 H 0 0 0 0 0 0 12.7473 4.3128 -0.7123 H 0 0 0 0 0 0 13.0530 3.8396 -2.3849 H 0 0 0 0 0 0 12.3988 5.4415 -2.0368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02840823 > -13.0534 > 8.39312e-05 > 1 > ZINC02840823-945 $$$$ ZINC02841581 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1031 8.0309 -0.7596 C 0 0 0 0 0 0 1.0915 7.3634 -0.3720 O 0 0 0 0 0 0 2.0767 8.1079 0.2489 C 0 0 0 0 0 0 1.9737 9.4956 0.5159 C 0 0 0 0 0 0 3.0230 10.1761 1.1613 C 0 0 0 0 0 0 4.1818 9.4805 1.5491 C 0 0 0 0 0 0 4.2971 8.1027 1.2892 C 0 0 0 0 0 0 3.2472 7.4159 0.6325 C 0 0 0 0 0 0 3.2526 6.0303 0.3267 N 0 0 0 0 0 0 4.2249 5.1136 0.4725 C 0 0 0 0 0 0 5.3857 5.3674 0.7917 O 0 0 0 0 0 0 3.8674 3.6952 0.0911 C 0 0 0 0 0 0 2.5592 3.2070 0.3376 C 0 0 0 0 0 0 2.1915 1.8841 -0.0007 C 0 0 0 0 0 0 3.2035 1.0517 -0.5455 C 0 0 0 0 0 0 4.8262 2.7943 -0.4582 C 0 0 0 0 0 0 6.1083 3.1227 -0.7018 N 0 0 0 0 0 0 3.0190 -0.6381 -1.0176 S 0 0 0 0 0 0 2.7962 -1.5676 0.5255 C 0 0 0 0 0 0 2.5211 -3.0301 0.2561 C 0 0 0 0 0 0 3.3675 -4.0290 0.5494 C 0 0 0 0 0 0 0.7802 1.4446 0.3038 C 0 0 0 0 0 0 0.2079 1.9659 1.2574 O 0 0 0 0 0 0 0.2076 0.5726 -0.5464 N 0 0 0 0 0 0 -1.0698 -0.0451 -0.4702 C 0 0 0 0 0 0 -1.2423 -1.2493 -1.1870 C 0 0 0 0 0 0 -2.4817 -1.9176 -1.1743 C 0 0 0 0 0 0 -3.5633 -1.3828 -0.4506 C 0 0 0 0 0 0 -3.4051 -0.1765 0.2564 C 0 0 0 0 0 0 -2.1667 0.4942 0.2456 C 0 0 0 0 0 0 -0.7810 7.3174 -1.2280 H 0 0 0 0 0 0 -0.6200 8.4577 0.1012 H 0 0 0 0 0 0 0.0975 8.8189 -1.4870 H 0 0 0 0 0 0 1.0997 10.0655 0.2387 H 0 0 0 0 0 0 2.9369 11.2348 1.3628 H 0 0 0 0 0 0 4.9835 10.0054 2.0495 H 0 0 0 0 0 0 5.1990 7.6053 1.6107 H 0 0 0 0 0 0 2.3726 5.7451 -0.0772 H 0 0 0 0 0 0 1.8182 3.8460 0.8004 H 0 0 0 0 0 0 6.4498 4.0062 -0.3248 H 0 0 0 0 0 0 6.8262 2.4494 -0.9248 H 0 0 0 0 0 0 3.6935 -1.4607 1.1366 H 0 0 0 0 0 0 1.9657 -1.1578 1.1006 H 0 0 0 0 0 0 1.5733 -3.2639 -0.2092 H 0 0 0 0 0 0 4.3263 -3.8446 1.0121 H 0 0 0 0 0 0 3.1111 -5.0558 0.3290 H 0 0 0 0 0 0 0.8063 0.1996 -1.2688 H 0 0 0 0 0 0 -0.4271 -1.6800 -1.7505 H 0 0 0 0 0 0 -2.6055 -2.8417 -1.7209 H 0 0 0 0 0 0 -4.5154 -1.8950 -0.4407 H 0 0 0 0 0 0 -4.2377 0.2377 0.8071 H 0 0 0 0 0 0 -2.0918 1.4233 0.7903 H 0 0 0 0 0 0 4.4461 1.5306 -0.7569 N 0 3 0 0 0 0 5.1109 0.8682 -1.1627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 18 1 0 0 0 15 53 2 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02841581 > 33.3596 > 6.03756e-05 > 1 > ZINC02841581-946 $$$$ ZINC02846324 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.7533 0.3810 -2.3213 C 0 0 0 0 0 0 -3.9206 1.4655 -1.6323 C 0 0 0 0 0 0 -2.7558 0.8764 -1.0757 O 0 0 0 0 0 0 -1.8694 1.6485 -0.4161 C 0 0 0 0 0 0 -2.0215 2.8628 -0.2688 O 0 0 0 0 0 0 -0.6980 0.8768 0.1089 C 0 0 0 0 0 0 -0.6055 -0.5151 -0.0932 C 0 0 0 0 0 0 0.4238 -1.2560 0.3556 N 0 0 0 0 0 0 1.3675 -0.5992 1.0120 C 0 0 0 0 0 0 1.4024 0.6976 1.2744 N 0 0 0 0 0 0 0.3816 1.4355 0.8273 C 0 0 0 0 0 0 0.4961 2.7315 1.1296 N 0 0 0 0 0 0 2.7284 -1.5319 1.6480 S 0 0 0 0 0 0 2.5472 -3.0608 0.6921 C 0 0 0 0 0 0 3.7550 -3.9295 0.9263 C 0 0 0 0 0 0 4.7748 -3.7537 0.0915 N 0 0 0 0 0 0 5.7931 -4.5243 0.4012 C 0 0 0 0 0 0 5.9063 -5.3903 1.3838 N 0 0 0 0 0 0 4.8051 -5.4469 2.1190 C 0 0 0 0 0 0 3.6907 -4.7598 1.9636 N 0 0 0 0 0 0 4.7686 -6.3027 3.1946 N 0 0 0 0 0 0 5.6611 -7.1033 3.8109 C 0 0 0 0 0 0 6.6116 -7.8636 3.0926 C 0 0 0 0 0 0 7.5124 -8.7064 3.7722 C 0 0 0 0 0 0 7.4671 -8.8026 5.1759 C 0 0 0 0 0 0 6.5168 -8.0558 5.8977 C 0 0 0 0 0 0 5.6160 -7.2131 5.2175 C 0 0 0 0 0 0 6.8761 -4.4055 -0.4090 N 0 0 0 0 0 0 -5.0566 -0.3903 -1.6129 H 0 0 0 0 0 0 -5.6565 0.8062 -2.7590 H 0 0 0 0 0 0 -4.1885 -0.0987 -3.1210 H 0 0 0 0 0 0 -4.5045 1.9463 -0.8460 H 0 0 0 0 0 0 -3.6385 2.2371 -2.3504 H 0 0 0 0 0 0 -1.3629 -1.0712 -0.6257 H 0 0 0 0 0 0 1.2866 3.0653 1.6586 H 0 0 0 0 0 0 -0.2181 3.3958 0.8591 H 0 0 0 0 0 0 1.6377 -3.5827 0.9907 H 0 0 0 0 0 0 2.4615 -2.8275 -0.3698 H 0 0 0 0 0 0 3.9231 -6.1506 3.7166 H 0 0 0 0 0 0 6.6575 -7.8075 2.0146 H 0 0 0 0 0 0 8.2372 -9.2790 3.2126 H 0 0 0 0 0 0 8.1588 -9.4488 5.6970 H 0 0 0 0 0 0 6.4782 -8.1281 6.9747 H 0 0 0 0 0 0 4.8956 -6.6469 5.7897 H 0 0 0 0 0 0 7.7383 -4.7707 -0.0412 H 0 0 0 0 0 0 6.9121 -3.5747 -0.9745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02846324 > -338.059 > 0.000101957 > 1 > ZINC02846324-947 $$$$ ZINC02847116 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.7962 0.7813 0.9598 C 0 0 0 0 0 0 3.5956 1.7303 0.8457 C 0 0 0 0 0 0 2.2968 1.0026 0.4489 C 0 0 0 0 0 0 1.0766 1.9279 0.3833 C 0 0 0 0 0 0 1.2302 3.1363 0.2179 O 0 0 0 0 0 0 -0.1180 1.3219 0.4960 N 0 0 0 0 0 0 -1.4192 1.8941 0.4814 C 0 0 0 0 0 0 -1.6809 3.2517 0.7845 C 0 0 0 0 0 0 -3.0001 3.7451 0.7672 C 0 0 0 0 0 0 -4.0808 2.8922 0.4449 C 0 0 0 0 0 0 -3.8208 1.5320 0.1748 C 0 0 0 0 0 0 -2.5021 1.0377 0.1917 C 0 0 0 0 0 0 -5.4944 3.4000 0.4301 C 0 0 0 0 0 0 -6.4236 2.6633 0.7546 O 0 0 0 0 0 0 -5.6292 4.6507 -0.0424 N 0 0 0 0 0 0 -6.7974 5.4487 -0.1768 C 0 0 0 0 0 0 -6.7002 6.5995 -0.9910 C 0 0 0 0 0 0 -7.8092 7.4521 -1.1595 C 0 0 0 0 0 0 -9.0196 7.1590 -0.5042 C 0 0 0 0 0 0 -9.1305 6.0207 0.3144 C 0 0 0 0 0 0 -8.0212 5.1680 0.4825 C 0 0 0 0 0 0 -10.4350 8.2415 -0.7009 S 0 0 0 0 0 0 -10.1390 9.2929 -1.6854 O 0 0 0 0 0 0 -11.6528 7.4252 -0.8075 O 0 0 0 0 0 0 -10.5913 9.0445 0.8109 N 0 0 0 0 0 0 -9.5903 9.7953 1.4014 C 0 0 0 0 0 0 -8.2776 9.6762 1.1895 N 0 0 0 0 0 0 -7.5279 10.5723 1.9545 C 0 0 0 0 0 0 -8.2955 11.3657 2.7687 C 0 0 0 0 0 0 -9.9944 11.0175 2.5987 S 0 0 0 0 0 0 4.6272 0.0166 1.7185 H 0 0 0 0 0 0 4.9944 0.2785 0.0127 H 0 0 0 0 0 0 5.6973 1.3290 1.2376 H 0 0 0 0 0 0 3.8210 2.5056 0.1112 H 0 0 0 0 0 0 3.4512 2.2470 1.7959 H 0 0 0 0 0 0 2.0982 0.2037 1.1642 H 0 0 0 0 0 0 2.4202 0.5332 -0.5275 H 0 0 0 0 0 0 -0.0866 0.3170 0.5500 H 0 0 0 0 0 0 -0.8837 3.9314 1.0472 H 0 0 0 0 0 0 -3.1688 4.7815 1.0211 H 0 0 0 0 0 0 -4.6411 0.8637 -0.0494 H 0 0 0 0 0 0 -2.3345 -0.0071 -0.0258 H 0 0 0 0 0 0 -4.7713 5.0556 -0.3798 H 0 0 0 0 0 0 -5.7768 6.8408 -1.4974 H 0 0 0 0 0 0 -7.7387 8.3355 -1.7775 H 0 0 0 0 0 0 -10.0671 5.8118 0.8103 H 0 0 0 0 0 0 -8.1344 4.3096 1.1278 H 0 0 0 0 0 0 -11.5361 9.2916 1.0472 H 0 0 0 0 0 0 -6.4515 10.5743 1.8576 H 0 0 0 0 0 0 -7.9657 12.1312 3.4546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC02847116 > -24.2226 > 5.00864e-05 > 1 > ZINC02847116-948 $$$$ ZINC02849294 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9528 -3.5287 3.1117 C 0 0 0 0 0 0 2.1559 -2.4896 2.3505 C 0 0 0 0 0 0 1.6598 -1.3517 3.0173 C 0 0 0 0 0 0 0.9205 -0.3838 2.3114 C 0 0 0 0 0 0 0.6778 -0.5386 0.9291 C 0 0 0 0 0 0 1.1662 -1.6849 0.2679 C 0 0 0 0 0 0 1.9054 -2.6541 0.9734 C 0 0 0 0 0 0 -0.0156 0.3732 0.2245 N 0 0 0 0 0 0 -0.1830 2.0679 0.4899 S 0 0 0 0 0 0 -0.6606 2.5956 -0.7959 O 0 0 0 0 0 0 -0.9695 2.2138 1.7232 O 0 0 0 0 0 0 1.4997 2.6216 0.7625 C 0 0 0 0 0 0 1.9406 2.9355 2.0613 C 0 0 0 0 0 0 3.2714 3.3497 2.2681 C 0 0 0 0 0 0 4.1687 3.4487 1.1743 C 0 0 0 0 0 0 3.7056 3.1458 -0.1261 C 0 0 0 0 0 0 2.3756 2.7288 -0.3330 C 0 0 0 0 0 0 5.5214 3.8684 1.2970 N 0 0 0 0 0 0 6.3045 3.9392 2.3872 C 0 0 0 0 0 0 5.9396 3.7145 3.5388 O 0 0 0 0 0 0 7.7066 4.4014 2.1114 C 0 0 0 0 0 0 8.4092 3.9664 0.9640 C 0 0 0 0 0 0 9.7292 4.3999 0.7299 C 0 0 0 0 0 0 10.3689 5.2752 1.6331 C 0 0 0 0 0 0 9.6756 5.6880 2.7955 C 0 0 0 0 0 0 8.3578 5.2503 3.0310 C 0 0 0 0 0 0 11.7076 5.6553 1.3425 N 0 0 0 0 0 0 12.3954 6.7236 1.7809 C 0 0 0 0 0 0 11.9420 7.5976 2.5141 O 0 0 0 0 0 0 13.8319 6.8359 1.2892 C 0 0 0 0 0 0 2.8649 -4.5100 2.6445 H 0 0 0 0 0 0 4.0070 -3.2518 3.1351 H 0 0 0 0 0 0 2.5973 -3.6138 4.1391 H 0 0 0 0 0 0 1.8382 -1.2170 4.0744 H 0 0 0 0 0 0 0.5334 0.4684 2.8499 H 0 0 0 0 0 0 0.9864 -1.8301 -0.7872 H 0 0 0 0 0 0 2.2782 -3.5238 0.4520 H 0 0 0 0 0 0 -0.3266 0.0939 -0.6904 H 0 0 0 0 0 0 1.2561 2.8583 2.8935 H 0 0 0 0 0 0 3.5731 3.5924 3.2761 H 0 0 0 0 0 0 4.3657 3.2234 -0.9778 H 0 0 0 0 0 0 2.0175 2.4903 -1.3239 H 0 0 0 0 0 0 5.9906 4.1152 0.4416 H 0 0 0 0 0 0 7.9510 3.2839 0.2633 H 0 0 0 0 0 0 10.2459 4.0533 -0.1533 H 0 0 0 0 0 0 10.1394 6.3325 3.5280 H 0 0 0 0 0 0 7.8427 5.5700 3.9266 H 0 0 0 0 0 0 12.1942 5.0706 0.6833 H 0 0 0 0 0 0 13.8590 6.9409 0.2048 H 0 0 0 0 0 0 14.3138 7.7110 1.7265 H 0 0 0 0 0 0 14.4063 5.9551 1.5756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02849294 > -11.778 > 0.000116743 > 1 > ZINC02849294-949 $$$$ ZINC02851676 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6091 2.8723 0.6375 C 0 0 0 0 0 0 -1.8067 3.4213 1.1357 C 0 0 0 0 0 0 -3.0286 2.7325 1.0093 C 0 0 0 0 0 0 -3.0311 1.4632 0.3805 C 0 0 0 0 0 0 -1.8348 0.9120 -0.1193 C 0 0 0 0 0 0 -0.6163 1.6152 -0.0096 C 0 0 0 0 0 0 0.6481 1.0019 -0.5388 C 0 0 0 0 0 0 0.7986 -0.2169 -0.5950 O 0 0 0 0 0 0 1.5528 1.8600 -1.0206 N 0 0 0 0 0 0 2.6860 1.3646 -1.6962 N 0 0 0 0 0 0 3.8916 1.9604 -1.8203 C 0 0 0 0 0 0 5.0376 1.3262 -2.8392 S 0 0 0 0 0 0 3.9989 3.0469 -1.0083 N 0 0 0 0 0 0 5.0642 3.9798 -0.9025 C 0 0 0 0 0 0 5.4939 4.3543 0.3894 C 0 0 0 0 0 0 6.5167 5.3111 0.5466 C 0 0 0 0 0 0 7.1009 5.9023 -0.5890 C 0 0 0 0 0 0 6.6637 5.5562 -1.8815 C 0 0 0 0 0 0 5.6393 4.6008 -2.0374 C 0 0 0 0 0 0 8.3861 7.1296 -0.3667 S 0 0 0 0 0 0 9.4232 6.6003 0.5272 O 0 0 0 0 0 0 8.7196 7.7085 -1.6743 O 0 0 0 0 0 0 7.5835 8.3547 0.4939 N 0 0 0 0 0 0 -4.1433 3.3537 1.5309 O 0 0 0 0 0 0 -5.4262 2.7705 1.3356 C 0 0 0 0 0 0 -5.9595 2.9640 -0.0880 C 0 0 0 0 0 0 -7.4861 2.8964 0.0441 C 0 0 0 0 0 0 -7.8047 3.2110 1.5146 C 0 0 0 0 0 0 -6.4594 3.5055 2.1869 C 0 0 0 0 0 0 0.3089 3.4242 0.7722 H 0 0 0 0 0 0 -1.7935 4.3828 1.6285 H 0 0 0 0 0 0 -3.9356 0.8856 0.2718 H 0 0 0 0 0 0 -1.8535 -0.0614 -0.5903 H 0 0 0 0 0 0 1.3929 2.8440 -1.1716 H 0 0 0 0 0 0 2.4869 0.4684 -2.1287 H 0 0 0 0 0 0 3.3035 3.1030 -0.2829 H 0 0 0 0 0 0 5.0565 3.9016 1.2674 H 0 0 0 0 0 0 6.8649 5.5970 1.5289 H 0 0 0 0 0 0 7.1150 6.0213 -2.7460 H 0 0 0 0 0 0 5.3058 4.3453 -3.0333 H 0 0 0 0 0 0 8.2904 8.9620 0.9028 H 0 0 0 0 0 0 7.0007 8.8756 -0.1570 H 0 0 0 0 0 0 -5.4412 1.7179 1.6225 H 0 0 0 0 0 0 -5.6714 3.9523 -0.4493 H 0 0 0 0 0 0 -5.5696 2.2330 -0.7960 H 0 0 0 0 0 0 -7.8447 1.8973 -0.2072 H 0 0 0 0 0 0 -7.9721 3.5964 -0.6367 H 0 0 0 0 0 0 -8.2747 2.3450 1.9831 H 0 0 0 0 0 0 -8.4948 4.0496 1.6159 H 0 0 0 0 0 0 -6.4327 3.2002 3.2334 H 0 0 0 0 0 0 -6.2637 4.5784 2.1529 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02851676 > -10.5308 > 0.000167512 > 1 > ZINC02851676-950 $$$$ ZINC02853364 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.7343 0.1257 -0.1996 C 0 0 0 0 0 0 3.6090 -0.6057 0.2206 C 0 0 0 0 0 0 2.3574 0.0283 0.3385 C 0 0 0 0 0 0 2.2133 1.4044 0.0374 C 0 0 0 0 0 0 3.3566 2.1346 -0.3848 C 0 0 0 0 0 0 4.6077 1.4939 -0.5014 C 0 0 0 0 0 0 3.2501 3.5060 -0.6906 C 0 0 0 0 0 0 2.0108 4.1600 -0.5796 C 0 0 0 0 0 0 0.8742 3.4449 -0.1623 C 0 0 0 0 0 0 0.9624 2.0703 0.1490 C 0 0 0 0 0 0 -0.3017 1.3475 0.6027 C 0 0 0 0 0 0 -0.2665 1.0273 2.0201 N 0 0 0 0 0 0 0.2330 1.7748 3.0694 C 0 0 0 0 0 0 0.0169 1.0676 4.2192 C 0 0 0 0 0 0 -0.6746 -0.0878 3.7633 C 0 0 0 0 0 0 -0.8106 -0.1305 2.4490 N 0 0 0 0 0 0 -1.0475 -1.1219 4.6559 N 0 0 0 0 0 0 -2.1966 -1.8483 4.6910 C 0 0 0 0 0 0 -3.6048 -1.5156 3.8478 S 0 0 0 0 0 0 -2.0122 -2.8871 5.5517 N 0 0 0 0 0 0 -2.9546 -3.8535 5.9949 C 0 0 0 0 0 0 -4.1936 -3.4841 6.5716 C 0 0 0 0 0 0 -5.0779 -4.4736 7.0458 C 0 0 0 0 0 0 -4.7168 -5.8311 6.9578 C 0 0 0 0 0 0 -3.4742 -6.2072 6.4131 C 0 0 0 0 0 0 -2.5914 -5.2168 5.9369 C 0 0 0 0 0 0 -5.8289 -7.0841 7.5929 S 0 0 0 0 0 0 -7.0557 -7.1106 6.7879 O 0 0 0 0 0 0 -5.0545 -8.3054 7.8493 O 0 0 0 0 0 0 -6.2598 -6.4767 9.1206 N 0 0 0 0 0 0 5.6939 -0.3622 -0.2915 H 0 0 0 0 0 0 3.7030 -1.6567 0.4525 H 0 0 0 0 0 0 1.5166 -0.5648 0.6666 H 0 0 0 0 0 0 5.4764 2.0490 -0.8242 H 0 0 0 0 0 0 4.1182 4.0620 -1.0135 H 0 0 0 0 0 0 1.9320 5.2110 -0.8174 H 0 0 0 0 0 0 -0.0719 3.9612 -0.0832 H 0 0 0 0 0 0 -1.1836 1.9614 0.4177 H 0 0 0 0 0 0 -0.4382 0.4343 0.0215 H 0 0 0 0 0 0 0.7067 2.7320 2.9046 H 0 0 0 0 0 0 0.2921 1.3508 5.2236 H 0 0 0 0 0 0 -0.3770 -1.2967 5.3828 H 0 0 0 0 0 0 -1.0601 -3.0851 5.8109 H 0 0 0 0 0 0 -4.4767 -2.4435 6.6450 H 0 0 0 0 0 0 -6.0320 -4.2022 7.4739 H 0 0 0 0 0 0 -3.2079 -7.2531 6.3616 H 0 0 0 0 0 0 -1.6425 -5.5147 5.5148 H 0 0 0 0 0 0 -5.4915 -6.6471 9.7650 H 0 0 0 0 0 0 -7.0998 -6.9637 9.4254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02853364 > 0.235495 > 0.000101906 > 1 > ZINC02853364-951 $$$$ ZINC02853980 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.7750 -0.2276 -1.5800 C 0 0 0 0 0 0 1.3837 1.0925 -0.9372 C 0 0 0 0 0 0 2.2682 2.1890 -1.0202 C 0 0 0 0 0 0 1.9301 3.4229 -0.4339 C 0 0 0 0 0 0 0.7062 3.5646 0.2448 C 0 0 0 0 0 0 -0.1800 2.4751 0.3318 C 0 0 0 0 0 0 0.1459 1.2370 -0.2643 C 0 0 0 0 0 0 -0.6971 0.1917 -0.1906 N 0 0 0 0 0 0 -2.4192 0.1792 -0.2011 S 0 0 0 0 0 0 -2.7716 -1.1871 -0.6118 O 0 0 0 0 0 0 -2.8392 0.7296 1.0957 O 0 0 0 0 0 0 -2.8361 1.3178 -1.5208 C 0 0 0 0 0 0 -3.2938 2.6141 -1.2177 C 0 0 0 0 0 0 -3.5920 3.5101 -2.2633 C 0 0 0 0 0 0 -3.4518 3.1031 -3.6117 C 0 0 0 0 0 0 -2.9733 1.8072 -3.9037 C 0 0 0 0 0 0 -2.6729 0.9107 -2.8585 C 0 0 0 0 0 0 -3.6907 3.9920 -4.6936 N 0 0 0 0 0 0 -4.7946 4.7448 -4.9478 C 0 0 0 0 0 0 -6.2242 4.7149 -4.0774 S 0 0 0 0 0 0 -4.5307 5.5232 -6.0315 N 0 0 0 0 0 0 -5.3985 6.4038 -6.7323 C 0 0 0 0 0 0 -6.6664 5.9970 -7.2048 C 0 0 0 0 0 0 -7.4734 6.8882 -7.9388 C 0 0 0 0 0 0 -7.0174 8.1957 -8.2307 C 0 0 0 0 0 0 -5.7354 8.5854 -7.7812 C 0 0 0 0 0 0 -4.9298 7.6957 -7.0441 C 0 0 0 0 0 0 -7.8439 9.1670 -9.0042 C 0 0 0 0 0 0 -7.4483 10.2858 -9.3277 O 0 0 0 0 0 0 -9.2512 8.7416 -9.4081 C 0 0 0 0 0 0 1.0276 -0.5322 -2.3133 H 0 0 0 0 0 0 2.7344 -0.1525 -2.0923 H 0 0 0 0 0 0 1.8606 -1.0076 -0.8229 H 0 0 0 0 0 0 3.2144 2.0900 -1.5323 H 0 0 0 0 0 0 2.6131 4.2580 -0.4972 H 0 0 0 0 0 0 0.4484 4.5063 0.7072 H 0 0 0 0 0 0 -1.1053 2.5987 0.8754 H 0 0 0 0 0 0 -0.3078 -0.7046 -0.4261 H 0 0 0 0 0 0 -3.4102 2.9152 -0.1867 H 0 0 0 0 0 0 -3.9348 4.5068 -2.0233 H 0 0 0 0 0 0 -2.8464 1.4867 -4.9276 H 0 0 0 0 0 0 -2.3179 -0.0872 -3.0701 H 0 0 0 0 0 0 -2.9900 3.9683 -5.4154 H 0 0 0 0 0 0 -3.5677 5.5817 -6.3169 H 0 0 0 0 0 0 -7.0320 5.0004 -7.0012 H 0 0 0 0 0 0 -8.4420 6.5445 -8.2698 H 0 0 0 0 0 0 -5.3648 9.5779 -7.9991 H 0 0 0 0 0 0 -3.9556 8.0219 -6.7099 H 0 0 0 0 0 0 -9.8344 8.4750 -8.5272 H 0 0 0 0 0 0 -9.7571 9.5600 -9.9198 H 0 0 0 0 0 0 -9.2106 7.8870 -10.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02853980 > 2.11975 > 6.37617e-05 > 1 > ZINC02853980-952 $$$$ ZINC02854269 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.7460 4.1561 0.0612 C 0 0 0 0 0 0 -6.9739 4.8470 0.0551 C 0 0 0 0 0 0 -8.1965 4.1373 0.0474 C 0 0 0 0 0 0 -8.1675 2.7261 0.0463 C 0 0 0 0 0 0 -6.9391 2.0349 0.0529 C 0 0 0 0 0 0 -5.7179 2.7427 0.0603 C 0 0 0 0 0 0 -4.4507 1.9939 0.0670 C 0 0 0 0 0 0 -3.3084 2.5829 0.0672 N 0 0 0 0 0 0 -2.2022 1.8006 0.0748 N 0 0 0 0 0 0 -0.9458 2.2728 0.0454 C 0 0 0 0 0 0 -0.6672 3.4685 -0.0666 O 0 0 0 0 0 0 0.1410 1.2275 0.0531 C 0 0 0 0 0 0 -0.0376 0.0274 0.7851 C 0 0 0 0 0 0 0.9618 -0.9645 0.8010 C 0 0 0 0 0 0 2.1604 -0.7682 0.0945 C 0 0 0 0 0 0 2.3631 0.4290 -0.6185 C 0 0 0 0 0 0 1.3696 1.4292 -0.6348 C 0 0 0 0 0 0 1.6354 2.5787 -1.3265 O 0 0 0 0 0 0 3.1184 -1.7388 0.1157 O 0 0 0 0 0 0 -9.4944 4.8317 0.0404 C 0 0 0 0 0 0 -9.5839 6.1137 0.0477 N 0 0 0 0 0 0 -10.8268 6.6531 0.0391 N 0 0 0 0 0 0 -11.0756 7.9719 0.0754 C 0 0 0 0 0 0 -10.1987 8.8301 0.1957 O 0 0 0 0 0 0 -12.5332 8.3582 0.0649 C 0 0 0 0 0 0 -13.4636 7.5869 -0.6751 C 0 0 0 0 0 0 -14.8300 7.9262 -0.6938 C 0 0 0 0 0 0 -15.2870 9.0484 0.0177 C 0 0 0 0 0 0 -14.3716 9.8389 0.7387 C 0 0 0 0 0 0 -13.0010 9.5088 0.7579 C 0 0 0 0 0 0 -12.1590 10.3287 1.4574 O 0 0 0 0 0 0 -16.6139 9.3635 -0.0063 O 0 0 0 0 0 0 -4.8251 4.7232 0.0667 H 0 0 0 0 0 0 -6.9673 5.9285 0.0563 H 0 0 0 0 0 0 -9.0889 2.1616 0.0406 H 0 0 0 0 0 0 -6.9432 0.9543 0.0518 H 0 0 0 0 0 0 -4.5061 0.9040 0.0711 H 0 0 0 0 0 0 -2.3528 0.8047 0.0913 H 0 0 0 0 0 0 -0.9384 -0.1442 1.3549 H 0 0 0 0 0 0 0.8132 -1.8768 1.3611 H 0 0 0 0 0 0 3.2847 0.5991 -1.1555 H 0 0 0 0 0 0 0.9993 3.2615 -1.1264 H 0 0 0 0 0 0 3.8986 -1.5095 -0.3662 H 0 0 0 0 0 0 -10.3971 4.2185 0.0295 H 0 0 0 0 0 0 -11.5997 6.0075 0.0159 H 0 0 0 0 0 0 -13.1406 6.7313 -1.2488 H 0 0 0 0 0 0 -15.5307 7.3289 -1.2600 H 0 0 0 0 0 0 -14.7066 10.7116 1.2797 H 0 0 0 0 0 0 -11.2445 10.1406 1.2595 H 0 0 0 0 0 0 -16.8246 10.1464 0.4795 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02854269 > 58.5572 > 7.412e-05 > 1 > ZINC02854269-953 $$$$ ZINC02854536 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.1746 5.1152 2.0844 C 0 0 0 0 0 0 -6.1482 5.7650 1.3748 C 0 0 0 0 0 0 -4.9480 5.0845 1.0906 C 0 0 0 0 0 0 -4.7538 3.7479 1.5077 C 0 0 0 0 0 0 -5.7949 3.1091 2.2190 C 0 0 0 0 0 0 -6.9967 3.7851 2.5070 C 0 0 0 0 0 0 -3.4960 3.0371 1.2087 C 0 0 0 0 0 0 -3.5081 1.6903 0.7839 C 0 0 0 0 0 0 -2.3083 1.0094 0.4997 C 0 0 0 0 0 0 -1.0657 1.6651 0.6249 C 0 0 0 0 0 0 -1.0441 3.0082 1.0660 C 0 0 0 0 0 0 -2.2481 3.6838 1.3479 C 0 0 0 0 0 0 0.2035 0.9186 0.3308 C 0 0 0 0 0 0 0.2872 -0.2977 0.4882 O 0 0 0 0 0 0 1.1972 1.6453 -0.1903 N 0 0 0 0 0 0 2.3562 0.9964 -0.6614 N 0 0 0 0 0 0 3.6027 1.5082 -0.7509 C 0 0 0 0 0 0 4.7989 0.6668 -1.5349 S 0 0 0 0 0 0 3.6994 2.7047 -0.1103 N 0 0 0 0 0 0 4.8059 3.5919 -0.0393 C 0 0 0 0 0 0 5.1325 4.1478 1.2169 C 0 0 0 0 0 0 6.1935 5.0686 1.3304 C 0 0 0 0 0 0 6.9196 5.4425 0.1844 C 0 0 0 0 0 0 6.5875 4.9146 -1.0776 C 0 0 0 0 0 0 5.5249 3.9956 -1.1902 C 0 0 0 0 0 0 8.2523 6.6276 0.3478 S 0 0 0 0 0 0 9.1514 6.2116 1.4310 O 0 0 0 0 0 0 8.7602 6.9571 -0.9900 O 0 0 0 0 0 0 7.4454 8.0187 0.8950 N 0 0 0 0 0 0 -8.0962 5.6352 2.3037 H 0 0 0 0 0 0 -6.2817 6.7854 1.0458 H 0 0 0 0 0 0 -4.1737 5.5943 0.5365 H 0 0 0 0 0 0 -5.6704 2.0910 2.5583 H 0 0 0 0 0 0 -7.7810 3.2823 3.0541 H 0 0 0 0 0 0 -4.4480 1.1700 0.6680 H 0 0 0 0 0 0 -2.3436 -0.0238 0.1817 H 0 0 0 0 0 0 -0.1103 3.5311 1.2085 H 0 0 0 0 0 0 -2.2122 4.7072 1.6928 H 0 0 0 0 0 0 1.1087 2.5958 -0.5146 H 0 0 0 0 0 0 2.1440 0.0523 -0.9672 H 0 0 0 0 0 0 2.9426 2.9082 0.5212 H 0 0 0 0 0 0 4.5857 3.8622 2.1039 H 0 0 0 0 0 0 6.4633 5.4913 2.2876 H 0 0 0 0 0 0 7.1479 5.2135 -1.9517 H 0 0 0 0 0 0 5.2731 3.5997 -2.1638 H 0 0 0 0 0 0 6.9717 8.4473 0.1035 H 0 0 0 0 0 0 8.1435 8.6528 1.2777 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02854536 > -22.4729 > 0.000107595 > 1 > ZINC02854536-954 $$$$ ZINC02857742 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9988 5.1550 2.2343 C 0 0 0 0 0 0 0.3192 3.9766 1.5678 C 0 0 0 0 0 0 0.5661 3.6974 0.2063 C 0 0 0 0 0 0 -0.0698 2.6049 -0.4166 C 0 0 0 0 0 0 -0.9515 1.7961 0.3252 C 0 0 0 0 0 0 -1.2055 2.0704 1.6831 C 0 0 0 0 0 0 -0.5689 3.1634 2.3045 C 0 0 0 0 0 0 -1.7374 0.3962 -0.4702 S 0 0 0 0 0 0 -2.0540 0.7444 -1.8623 O 0 0 0 0 0 0 -2.7436 -0.1934 0.4253 O 0 0 0 0 0 0 -0.4672 -0.7625 -0.5928 N 0 0 0 0 0 0 0.4017 -1.1772 0.3451 C 0 0 0 0 0 0 1.6910 -1.5871 -0.0511 C 0 0 0 0 0 0 2.6263 -2.0200 0.9077 C 0 0 0 0 0 0 2.2722 -2.0771 2.2745 C 0 0 0 0 0 0 0.9870 -1.6563 2.6717 C 0 0 0 0 0 0 0.0541 -1.2187 1.7126 C 0 0 0 0 0 0 3.1969 -2.4586 3.2841 N 0 0 0 0 0 0 3.9985 -3.5560 3.3418 C 0 0 0 0 0 0 4.0118 -4.8256 2.2503 S 0 0 0 0 0 0 4.7874 -3.4379 4.4434 N 0 0 0 0 0 0 5.7215 -4.3652 4.9790 C 0 0 0 0 0 0 5.3832 -5.7110 5.2433 C 0 0 0 0 0 0 6.3289 -6.5766 5.8226 C 0 0 0 0 0 0 7.6110 -6.1013 6.1593 C 0 0 0 0 0 0 7.9556 -4.7489 5.9239 C 0 0 0 0 0 0 6.9972 -3.8881 5.3424 C 0 0 0 0 0 0 9.2949 -4.2016 6.2786 C 0 0 0 0 0 0 9.5935 -3.0144 6.1583 O 0 0 0 0 0 0 10.3417 -5.1709 6.8164 C 0 0 0 0 0 0 0.3964 6.0555 2.1110 H 0 0 0 0 0 0 1.1344 4.9765 3.3015 H 0 0 0 0 0 0 1.9812 5.3369 1.7974 H 0 0 0 0 0 0 1.2399 4.3195 -0.3657 H 0 0 0 0 0 0 0.1088 2.3811 -1.4583 H 0 0 0 0 0 0 -1.8884 1.4430 2.2373 H 0 0 0 0 0 0 -0.7683 3.3752 3.3454 H 0 0 0 0 0 0 -0.2293 -0.9686 -1.5488 H 0 0 0 0 0 0 1.9821 -1.5661 -1.0911 H 0 0 0 0 0 0 3.6144 -2.3144 0.5842 H 0 0 0 0 0 0 0.6975 -1.6827 3.7119 H 0 0 0 0 0 0 -0.9338 -0.9312 2.0405 H 0 0 0 0 0 0 3.1614 -1.8897 4.1133 H 0 0 0 0 0 0 4.8122 -2.5318 4.8802 H 0 0 0 0 0 0 4.4006 -6.0888 4.9984 H 0 0 0 0 0 0 6.0667 -7.6082 6.0086 H 0 0 0 0 0 0 8.3139 -6.7911 6.6029 H 0 0 0 0 0 0 7.2539 -2.8534 5.1610 H 0 0 0 0 0 0 10.5132 -5.9777 6.1046 H 0 0 0 0 0 0 11.2852 -4.6503 6.9790 H 0 0 0 0 0 0 10.0148 -5.5944 7.7655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02857742 > -0.728911 > 9.65627e-05 > 1 > ZINC02857742-955 $$$$ ZINC02858499 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.2955 -6.8399 1.7686 C 0 0 0 0 0 0 -5.8247 -7.0525 1.4062 C 0 0 0 0 0 0 -5.2568 -5.7910 1.0853 O 0 0 0 0 0 0 -3.9184 -5.7403 0.7633 C 0 0 0 0 0 0 -3.3724 -4.4664 0.5121 C 0 0 0 0 0 0 -2.0132 -4.3152 0.1776 C 0 0 0 0 0 0 -1.1716 -5.4427 0.1037 C 0 0 0 0 0 0 -1.7167 -6.7266 0.3276 C 0 0 0 0 0 0 -3.0759 -6.8750 0.6643 C 0 0 0 0 0 0 0.1796 -5.2503 -0.2923 N 0 0 0 0 0 0 1.3155 -5.7371 0.2770 C 0 0 0 0 0 0 1.4041 -6.6096 1.7031 S 0 0 0 0 0 0 2.3719 -5.3382 -0.4824 N 0 0 0 0 0 0 3.7526 -5.6347 -0.3215 C 0 0 0 0 0 0 4.6775 -4.5754 -0.4169 C 0 0 0 0 0 0 6.0592 -4.8265 -0.3186 C 0 0 0 0 0 0 6.5350 -6.1439 -0.1437 C 0 0 0 0 0 0 5.6107 -7.2051 -0.0606 C 0 0 0 0 0 0 4.2293 -6.9557 -0.1641 C 0 0 0 0 0 0 7.8481 -6.4145 -0.0478 N 0 0 0 0 0 0 9.1882 -5.5980 -0.7610 S 0 0 0 0 0 0 9.2517 -4.2774 -0.1177 O 0 0 0 0 0 0 10.2976 -6.5567 -0.6644 O 0 0 0 0 0 0 8.7064 -5.4227 -2.4778 C 0 0 0 0 0 0 8.7384 -6.5495 -3.3211 C 0 0 0 0 0 0 8.3448 -6.4239 -4.6685 C 0 0 0 0 0 0 7.9199 -5.1735 -5.1671 C 0 0 0 0 0 0 7.8936 -4.0472 -4.3165 C 0 0 0 0 0 0 8.2868 -4.1712 -2.9688 C 0 0 0 0 0 0 7.5036 -5.0386 -6.6174 C 0 0 0 0 0 0 -7.3926 -6.1719 2.6247 H 0 0 0 0 0 0 -7.8424 -6.3985 0.9354 H 0 0 0 0 0 0 -7.7757 -7.7845 2.0236 H 0 0 0 0 0 0 -5.7514 -7.7307 0.5546 H 0 0 0 0 0 0 -5.3004 -7.5035 2.2503 H 0 0 0 0 0 0 -4.0077 -3.5956 0.5802 H 0 0 0 0 0 0 -1.6239 -3.3250 -0.0072 H 0 0 0 0 0 0 -1.0951 -7.6068 0.2484 H 0 0 0 0 0 0 -3.4463 -7.8729 0.8398 H 0 0 0 0 0 0 0.2948 -4.6021 -1.0523 H 0 0 0 0 0 0 2.1764 -4.6787 -1.2161 H 0 0 0 0 0 0 4.3369 -3.5588 -0.5468 H 0 0 0 0 0 0 6.7443 -3.9931 -0.3633 H 0 0 0 0 0 0 5.9484 -8.2223 0.0740 H 0 0 0 0 0 0 3.5391 -7.7855 -0.1139 H 0 0 0 0 0 0 8.0956 -7.3278 0.2952 H 0 0 0 0 0 0 9.0677 -7.5000 -2.9272 H 0 0 0 0 0 0 8.3739 -7.2891 -5.3156 H 0 0 0 0 0 0 7.5766 -3.0850 -4.6930 H 0 0 0 0 0 0 8.2726 -3.3151 -2.3100 H 0 0 0 0 0 0 8.3700 -4.8058 -7.2372 H 0 0 0 0 0 0 7.0590 -5.9646 -6.9832 H 0 0 0 0 0 0 6.7692 -4.2422 -6.7414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02858499 > -3.1495 > 0.000130715 > 1 > ZINC02858499-956 $$$$ ZINC02858500 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.5256 -2.3756 2.5299 C 0 0 0 0 0 0 4.0247 -2.1685 2.2527 C 0 0 1 0 0 0 3.4284 -2.9041 2.7927 H 0 0 0 0 0 0 3.5511 -0.8020 2.7725 C 0 0 0 0 0 0 3.8240 -0.4279 3.9120 O 0 0 0 0 0 0 2.8385 -0.0486 1.9298 N 0 0 0 0 0 0 2.4700 1.2626 2.2917 N 0 0 0 0 0 0 1.4303 1.9813 1.8150 C 0 0 0 0 0 0 1.2589 3.5810 2.2240 S 0 0 0 0 0 0 0.6076 1.2184 1.0450 N 0 0 0 0 0 0 -0.5415 1.6062 0.3064 C 0 0 0 0 0 0 -1.6866 0.7835 0.3808 C 0 0 0 0 0 0 -2.8368 1.0994 -0.3700 C 0 0 0 0 0 0 -2.8364 2.2321 -1.2050 C 0 0 0 0 0 0 -1.6923 3.0458 -1.3076 C 0 0 0 0 0 0 -0.5421 2.7274 -0.5580 C 0 0 0 0 0 0 -4.3009 2.6046 -2.1661 S 0 0 0 0 0 0 -5.4768 2.6171 -1.2874 O 0 0 0 0 0 0 -4.0039 3.7238 -3.0691 O 0 0 0 0 0 0 -4.4518 1.2336 -3.1578 N 0 0 0 0 0 0 3.7689 -2.2305 0.8457 O 0 0 0 0 0 0 3.6738 -3.4539 0.2156 C 0 0 0 0 0 0 3.4421 -3.4220 -1.1815 C 0 0 0 0 0 0 3.3193 -4.6101 -1.9341 C 0 0 0 0 0 0 3.4327 -5.8361 -1.2602 C 0 0 0 0 0 0 3.6610 -5.8839 0.1077 C 0 0 0 0 0 0 3.7860 -4.7104 0.8712 C 0 0 0 0 0 0 3.7512 -7.3013 0.6035 C 0 0 0 0 0 0 3.3366 -8.1486 -0.6237 C 0 0 0 0 0 0 3.3399 -7.2135 -1.8569 C 0 0 0 0 0 0 5.8759 -3.3409 2.1674 H 0 0 0 0 0 0 6.1238 -1.6053 2.0424 H 0 0 0 0 0 0 5.7377 -2.3318 3.5990 H 0 0 0 0 0 0 2.7308 -0.2566 0.9472 H 0 0 0 0 0 0 3.1118 1.6424 2.9796 H 0 0 0 0 0 0 0.7499 0.2253 1.1311 H 0 0 0 0 0 0 -1.6982 -0.0854 1.0229 H 0 0 0 0 0 0 -3.7243 0.4857 -0.3125 H 0 0 0 0 0 0 -1.7008 3.9089 -1.9575 H 0 0 0 0 0 0 0.3344 3.3533 -0.6484 H 0 0 0 0 0 0 -3.7629 1.2993 -3.9034 H 0 0 0 0 0 0 -5.3938 1.2301 -3.5427 H 0 0 0 0 0 0 3.3607 -2.4702 -1.6849 H 0 0 0 0 0 0 3.1452 -4.5753 -2.9996 H 0 0 0 0 0 0 3.9688 -4.8020 1.9302 H 0 0 0 0 0 0 4.7784 -7.5136 0.9020 H 0 0 0 0 0 0 3.0970 -7.4680 1.4600 H 0 0 0 0 0 0 2.3162 -8.5001 -0.4658 H 0 0 0 0 0 0 3.9596 -9.0331 -0.7595 H 0 0 0 0 0 0 2.4408 -7.3266 -2.4636 H 0 0 0 0 0 0 4.2117 -7.3922 -2.4874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02858500 > 2_S_21_4_1_3 > -21.0163 > 0.000109791 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC02858500-957 $$$$ ZINC02859087 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.9631 7.3892 6.7905 C 0 0 0 0 0 0 7.8716 8.4128 6.4737 C 0 0 0 0 0 0 6.9276 7.8022 5.6063 O 0 0 0 0 0 0 5.8840 8.5708 5.1281 C 0 0 0 0 0 0 5.6221 9.8994 5.5481 C 0 0 0 0 0 0 4.5184 10.6065 5.0341 C 0 0 0 0 0 0 3.6575 9.9926 4.1070 C 0 0 0 0 0 0 3.9076 8.6747 3.6840 C 0 0 0 0 0 0 5.0346 7.9724 4.1703 C 0 0 0 0 0 0 5.3228 6.6254 3.8199 N 0 0 0 0 0 0 5.2958 6.0051 2.6111 C 0 0 0 0 0 0 4.9540 6.7125 1.1327 S 0 0 0 0 0 0 5.6023 4.6960 2.8158 N 0 0 0 0 0 0 5.7905 3.6610 1.8610 C 0 0 0 0 0 0 6.6817 3.7973 0.7695 C 0 0 0 0 0 0 6.8773 2.7256 -0.1243 C 0 0 0 0 0 0 6.1992 1.5105 0.0863 C 0 0 0 0 0 0 5.3274 1.3574 1.1815 C 0 0 0 0 0 0 5.1307 2.4309 2.0732 C 0 0 0 0 0 0 6.4649 0.1483 -1.0480 S 0 0 0 0 0 0 6.5218 0.6789 -2.4188 O 0 0 0 0 0 0 5.5743 -0.9741 -0.7128 O 0 0 0 0 0 0 8.0704 -0.3867 -0.7226 N 0 0 0 0 0 0 8.6829 -0.6466 0.4744 C 0 0 0 0 0 0 9.9074 -1.1393 0.3638 N 0 0 0 0 0 0 10.5636 -1.4142 1.5019 C 0 0 0 0 0 0 9.9890 -1.1824 2.7552 C 0 0 0 0 0 0 8.6957 -0.6520 2.7510 C 0 0 0 0 0 0 8.0508 -0.3774 1.6077 N 0 0 0 0 0 0 9.7155 7.8147 7.4546 H 0 0 0 0 0 0 8.5443 6.5090 7.2785 H 0 0 0 0 0 0 9.4664 7.0622 5.8804 H 0 0 0 0 0 0 8.3171 9.2884 5.9985 H 0 0 0 0 0 0 7.3886 8.7322 7.3985 H 0 0 0 0 0 0 6.2493 10.3991 6.2696 H 0 0 0 0 0 0 4.3263 11.6190 5.3589 H 0 0 0 0 0 0 2.8031 10.5291 3.7200 H 0 0 0 0 0 0 3.2274 8.2116 2.9842 H 0 0 0 0 0 0 5.7968 6.1360 4.5618 H 0 0 0 0 0 0 5.5848 4.3834 3.7722 H 0 0 0 0 0 0 7.2131 4.7243 0.6070 H 0 0 0 0 0 0 7.5422 2.8260 -0.9695 H 0 0 0 0 0 0 4.8247 0.4134 1.3332 H 0 0 0 0 0 0 4.4617 2.3033 2.9116 H 0 0 0 0 0 0 8.6162 -0.6396 -1.5247 H 0 0 0 0 0 0 11.5597 -1.8214 1.4097 H 0 0 0 0 0 0 10.5134 -1.4032 3.6729 H 0 0 0 0 0 0 8.1747 -0.4389 3.6726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02859087 > -120.589 > 6.91325e-05 > 1 > ZINC02859087-958 $$$$ ZINC02860838 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -15.6959 4.0730 -2.9793 C 0 0 0 0 0 0 -15.5137 2.8948 -2.0449 C 0 0 0 0 0 0 -14.9093 1.7096 -2.5094 C 0 0 0 0 0 0 -14.7370 0.6154 -1.6405 C 0 0 0 0 0 0 -15.1599 0.6977 -0.2959 C 0 0 0 0 0 0 -15.7745 1.8820 0.1619 C 0 0 0 0 0 0 -15.9468 2.9772 -0.7064 C 0 0 0 0 0 0 -15.0029 -0.3273 0.5603 N 0 0 0 0 0 0 -13.7917 -1.5531 0.5883 S 0 0 0 0 0 0 -14.0232 -2.3862 -0.6009 O 0 0 0 0 0 0 -13.8654 -2.1127 1.9453 O 0 0 0 0 0 0 -12.2605 -0.6395 0.4109 C 0 0 0 0 0 0 -11.7602 0.0864 1.5086 C 0 0 0 0 0 0 -10.5628 0.8174 1.3743 C 0 0 0 0 0 0 -9.8709 0.8208 0.1437 C 0 0 0 0 0 0 -10.3777 0.0888 -0.9519 C 0 0 0 0 0 0 -11.5744 -0.6434 -0.8190 C 0 0 0 0 0 0 -8.5775 1.6007 0.0019 C 0 0 0 0 0 0 -7.3499 0.7395 0.3498 C 0 0 0 0 0 0 -6.0238 1.4940 0.2296 C 0 0 0 0 0 0 -6.0050 2.6477 -0.1930 O 0 0 0 0 0 0 -4.9283 0.8045 0.5923 N 0 0 0 0 0 0 -3.5711 1.2290 0.5972 C 0 0 0 0 0 0 -2.5788 0.2291 0.5277 C 0 0 0 0 0 0 -1.2156 0.5764 0.5446 C 0 0 0 0 0 0 -0.8339 1.9276 0.6427 C 0 0 0 0 0 0 -1.8108 2.9461 0.7317 C 0 0 0 0 0 0 -3.1781 2.5848 0.7120 C 0 0 0 0 0 0 -1.4084 4.3624 0.8500 N 0 3 0 0 0 0 -2.2850 5.2077 0.9964 O 0 0 0 0 0 0 -0.2111 4.6278 0.8041 O 0 5 0 0 0 0 -16.5661 4.6656 -2.6957 H 0 0 0 0 0 0 -14.8166 4.7169 -2.9487 H 0 0 0 0 0 0 -15.8399 3.7365 -4.0064 H 0 0 0 0 0 0 -14.5792 1.6306 -3.5350 H 0 0 0 0 0 0 -14.2889 -0.2886 -2.0253 H 0 0 0 0 0 0 -16.1127 1.9668 1.1842 H 0 0 0 0 0 0 -16.4129 3.8801 -0.3392 H 0 0 0 0 0 0 -15.5016 -0.2631 1.4315 H 0 0 0 0 0 0 -12.2996 0.0751 2.4444 H 0 0 0 0 0 0 -10.1792 1.3741 2.2175 H 0 0 0 0 0 0 -9.8523 0.0862 -1.8964 H 0 0 0 0 0 0 -11.9705 -1.2067 -1.6514 H 0 0 0 0 0 0 -8.6155 2.4814 0.6454 H 0 0 0 0 0 0 -8.4970 1.9781 -1.0192 H 0 0 0 0 0 0 -7.3153 -0.1293 -0.3080 H 0 0 0 0 0 0 -7.4459 0.3658 1.3697 H 0 0 0 0 0 0 -5.0867 -0.1599 0.8370 H 0 0 0 0 0 0 -2.8523 -0.8135 0.4501 H 0 0 0 0 0 0 -0.4603 -0.1940 0.4819 H 0 0 0 0 0 0 0.2163 2.1834 0.6555 H 0 0 0 0 0 0 -3.9179 3.3678 0.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02860838 > -8.55293 > 8.30371e-05 > 1 > ZINC02860838-959 $$$$ ZINC02861072 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 14.2999 4.2546 -2.4047 C 0 0 0 0 0 0 13.2106 3.5449 -3.2135 C 0 0 0 0 0 0 12.1137 3.2568 -2.3644 O 0 0 0 0 0 0 11.0330 2.6296 -2.8678 C 0 0 0 0 0 0 10.9365 2.2833 -4.0467 O 0 0 0 0 0 0 9.9659 2.3981 -1.8509 C 0 0 0 0 0 0 8.7745 1.7434 -2.2342 C 0 0 0 0 0 0 7.7489 1.5116 -1.2976 C 0 0 0 0 0 0 7.8891 1.9338 0.0405 C 0 0 0 0 0 0 9.0842 2.5821 0.4322 C 0 0 0 0 0 0 10.1097 2.8134 -0.5058 C 0 0 0 0 0 0 6.8088 1.6515 0.9184 N 0 0 0 0 0 0 6.5527 2.0957 2.1603 C 0 0 0 0 0 0 7.2772 2.8698 2.7850 O 0 0 0 0 0 0 5.2569 1.5687 2.8017 C 0 0 1 0 0 0 5.1771 0.5057 2.5724 H 0 0 0 0 0 0 5.2879 1.6826 4.3363 C 0 0 0 0 0 0 3.7748 2.4074 2.1509 S 0 0 0 0 0 0 3.4588 1.5546 0.5554 C 0 0 0 0 0 0 4.2004 0.5770 0.1223 N 0 0 0 0 0 0 3.9191 -0.0316 -1.1000 C 0 0 0 0 0 0 4.6202 -0.9395 -1.5392 O 0 0 0 0 0 0 2.7630 0.4629 -1.8421 C 0 0 0 0 0 0 2.0166 1.4788 -1.3625 C 0 0 0 0 0 0 2.3424 2.0780 -0.1342 N 0 0 0 0 0 0 1.5678 3.1040 0.2937 C 0 0 0 0 0 0 1.9065 4.4357 -0.0333 C 0 0 0 0 0 0 1.0988 5.5018 0.4079 C 0 0 0 0 0 0 -0.0520 5.2426 1.1773 C 0 0 0 0 0 0 -0.3948 3.9168 1.5064 C 0 0 0 0 0 0 0.4128 2.8501 1.0660 C 0 0 0 0 0 0 0.9386 1.8894 -2.1329 N 0 0 0 0 0 0 14.6479 3.6286 -1.5827 H 0 0 0 0 0 0 15.1587 4.4894 -3.0335 H 0 0 0 0 0 0 13.9284 5.1886 -1.9826 H 0 0 0 0 0 0 13.6009 2.6201 -3.6412 H 0 0 0 0 0 0 12.8829 4.1769 -4.0403 H 0 0 0 0 0 0 8.6422 1.4130 -3.2551 H 0 0 0 0 0 0 6.8499 1.0062 -1.6205 H 0 0 0 0 0 0 9.2442 2.9094 1.4482 H 0 0 0 0 0 0 11.0079 3.3135 -0.1737 H 0 0 0 0 0 0 6.0674 1.0781 0.5295 H 0 0 0 0 0 0 5.3050 2.7259 4.6544 H 0 0 0 0 0 0 4.4113 1.2129 4.7816 H 0 0 0 0 0 0 6.1718 1.1963 4.7509 H 0 0 0 0 0 0 2.5238 -0.0060 -2.7854 H 0 0 0 0 0 0 2.7907 4.6387 -0.6205 H 0 0 0 0 0 0 1.3658 6.5188 0.1592 H 0 0 0 0 0 0 -0.6691 6.0614 1.5191 H 0 0 0 0 0 0 -1.2749 3.7173 2.1003 H 0 0 0 0 0 0 0.1485 1.8341 1.3220 H 0 0 0 0 0 0 0.7161 1.4820 -3.0296 H 0 0 0 0 0 0 0.3540 2.6619 -1.8408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02861072 > 15_R_18_13_17_16 > 26.3603 > 9.32141e-05 > 1 > 15_R_18_13_17_16 > 15_R_18_13_17_16 > ZINC02861072-960 $$$$ ZINC02861073 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.7968 13.5832 -0.4359 C 0 0 0 0 0 0 -3.9093 12.4258 -1.4320 C 0 0 0 0 0 0 -3.3451 11.2604 -0.8570 O 0 0 0 0 0 0 -3.3347 10.1124 -1.5616 C 0 0 0 0 0 0 -3.7952 10.0101 -2.7003 O 0 0 0 0 0 0 -2.7082 8.9785 -0.8213 C 0 0 0 0 0 0 -2.6328 7.7085 -1.4347 C 0 0 0 0 0 0 -2.0462 6.6194 -0.7618 C 0 0 0 0 0 0 -1.5177 6.7770 0.5360 C 0 0 0 0 0 0 -1.5987 8.0448 1.1589 C 0 0 0 0 0 0 -2.1858 9.1337 0.4847 C 0 0 0 0 0 0 -0.9524 5.6237 1.1424 N 0 0 0 0 0 0 -0.2010 5.4974 2.2490 C 0 0 0 0 0 0 0.1326 6.4345 2.9737 O 0 0 0 0 0 0 0.2433 4.0645 2.5920 C 0 0 2 0 0 0 -0.6064 3.4013 2.4278 H 0 0 0 0 0 0 0.6275 3.9217 4.0756 C 0 0 0 0 0 0 1.6217 3.4997 1.5410 S 0 0 0 0 0 0 0.7969 2.9859 -0.0174 C 0 0 0 0 0 0 -0.4919 3.0511 -0.1849 N 0 0 0 0 0 0 -1.0657 2.6533 -1.3915 C 0 0 0 0 0 0 -2.2771 2.7294 -1.5798 O 0 0 0 0 0 0 -0.1656 2.1532 -2.4267 C 0 0 0 0 0 0 1.1659 2.1000 -2.2181 C 0 0 0 0 0 0 1.7083 2.5263 -0.9942 N 0 0 0 0 0 0 3.0533 2.4647 -0.8432 C 0 0 0 0 0 0 3.6623 1.2858 -0.3592 C 0 0 0 0 0 0 5.0611 1.2208 -0.2071 C 0 0 0 0 0 0 5.8583 2.3337 -0.5379 C 0 0 0 0 0 0 5.2566 3.5120 -1.0206 C 0 0 0 0 0 0 3.8580 3.5776 -1.1735 C 0 0 0 0 0 0 1.9492 1.6155 -3.2555 N 0 0 0 0 0 0 -4.2238 14.4956 -0.8519 H 0 0 0 0 0 0 -4.3274 13.3566 0.4892 H 0 0 0 0 0 0 -2.7550 13.7847 -0.1858 H 0 0 0 0 0 0 -3.3864 12.6727 -2.3573 H 0 0 0 0 0 0 -4.9556 12.2454 -1.6836 H 0 0 0 0 0 0 -3.0283 7.5633 -2.4304 H 0 0 0 0 0 0 -2.0052 5.6594 -1.2564 H 0 0 0 0 0 0 -1.2224 8.2106 2.1568 H 0 0 0 0 0 0 -2.2288 10.0885 0.9884 H 0 0 0 0 0 0 -1.0684 4.7572 0.6273 H 0 0 0 0 0 0 -0.1780 4.2627 4.7270 H 0 0 0 0 0 0 0.8400 2.8829 4.3269 H 0 0 0 0 0 0 1.5150 4.5102 4.3119 H 0 0 0 0 0 0 -0.5953 1.8293 -3.3633 H 0 0 0 0 0 0 3.0530 0.4311 -0.1023 H 0 0 0 0 0 0 5.5214 0.3180 0.1674 H 0 0 0 0 0 0 6.9312 2.2854 -0.4169 H 0 0 0 0 0 0 5.8665 4.3683 -1.2698 H 0 0 0 0 0 0 3.3995 4.4847 -1.5408 H 0 0 0 0 0 0 1.5685 1.3343 -4.1474 H 0 0 0 0 0 0 2.9566 1.5727 -3.1713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02861073 > 15_S_18_13_17_16 > 26.3603 > 7.60759e-05 > 1 > 15_S_18_13_17_16 > 15_S_18_13_17_16 > ZINC02861073-961 $$$$ ZINC02862166 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2801 3.3346 -2.7800 C 0 0 0 0 0 0 2.1732 2.6455 -2.4636 C 0 0 0 0 0 0 0.8043 2.9020 -3.0640 C 0 0 0 0 0 0 0.1839 1.6906 -3.6135 N 0 0 0 0 0 0 0.4587 1.3286 -4.9365 C 0 0 0 0 0 0 -0.2459 0.3359 -5.5172 C 0 0 0 0 0 0 -1.2795 -0.3833 -4.7725 C 0 0 0 0 0 0 -1.9721 -1.2415 -5.3143 O 0 0 0 0 0 0 -1.4268 -0.0688 -3.4202 N 0 0 0 0 0 0 -0.7268 0.8891 -2.8904 C 0 0 0 0 0 0 -0.8336 1.2971 -1.1114 S 0 0 0 0 0 0 -2.0027 0.0281 -0.5246 C 0 0 0 0 0 0 -2.3646 0.1529 0.9542 C 0 0 0 0 0 0 -2.6051 -0.8656 1.5957 O 0 0 0 0 0 0 -2.4048 1.4006 1.4521 N 0 0 0 0 0 0 -2.7113 1.8368 2.7643 C 0 0 0 0 0 0 -3.1253 1.0289 3.7483 N 0 0 0 0 0 0 -3.3585 1.7238 4.9265 N 0 0 0 0 0 0 -3.1182 3.0343 4.8000 C 0 0 0 0 0 0 -2.5804 3.5322 3.2013 S 0 0 0 0 0 0 -3.3048 4.2249 6.0847 S 0 0 0 0 0 0 -3.8569 3.1334 7.4278 C 0 0 0 0 0 0 -4.0888 3.9553 8.6807 C 0 0 0 0 0 0 -3.0362 4.1639 9.5967 C 0 0 0 0 0 0 -3.2510 4.9303 10.7589 C 0 0 0 0 0 0 -4.5179 5.4930 11.0078 C 0 0 0 0 0 0 -5.5693 5.2915 10.0928 C 0 0 0 0 0 0 -5.3550 4.5252 8.9304 C 0 0 0 0 0 0 1.4409 1.9499 -5.6888 N 0 0 0 0 0 0 4.2279 3.1040 -2.3144 H 0 0 0 0 0 0 3.2599 4.1377 -3.5024 H 0 0 0 0 0 0 2.2327 1.8538 -1.7295 H 0 0 0 0 0 0 0.8902 3.6515 -3.8515 H 0 0 0 0 0 0 0.1687 3.3779 -2.3187 H 0 0 0 0 0 0 -0.0578 0.0436 -6.5398 H 0 0 0 0 0 0 -2.9223 0.0828 -1.1079 H 0 0 0 0 0 0 -1.5721 -0.9580 -0.7040 H 0 0 0 0 0 0 -2.1503 2.1247 0.8000 H 0 0 0 0 0 0 -4.7774 2.6235 7.1403 H 0 0 0 0 0 0 -3.1052 2.3661 7.6185 H 0 0 0 0 0 0 -2.0605 3.7396 9.4082 H 0 0 0 0 0 0 -2.4430 5.0882 11.4584 H 0 0 0 0 0 0 -4.6821 6.0817 11.8987 H 0 0 0 0 0 0 -6.5401 5.7265 10.2811 H 0 0 0 0 0 0 -6.1639 4.3789 8.2292 H 0 0 0 0 0 0 2.1441 2.5014 -5.2171 H 0 0 0 0 0 0 1.7344 1.5605 -6.5730 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02862166 > -2.81504 > 0.000138556 > 1 > ZINC02862166-962 $$$$ ZINC02864483 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -11.4020 -3.5991 1.1068 C 0 0 0 0 0 0 -9.9016 -3.3945 1.0732 C 0 0 0 0 0 0 -9.3269 -2.2667 1.6941 C 0 0 0 0 0 0 -7.9320 -2.0748 1.6605 C 0 0 0 0 0 0 -7.1014 -3.0078 1.0023 C 0 0 0 0 0 0 -7.6790 -4.1389 0.3849 C 0 0 0 0 0 0 -9.0743 -4.3291 0.4176 C 0 0 0 0 0 0 -5.6412 -2.8022 0.9825 C 0 0 0 0 0 0 -4.7940 -3.8322 1.1585 C 0 0 0 0 0 0 -3.0367 -3.7194 1.0983 S 0 0 0 0 0 0 -2.9642 -1.9211 0.7600 C 0 0 0 0 0 0 -3.9085 -1.0574 0.5662 N 0 0 0 0 0 0 -5.2037 -1.5045 0.6723 N 0 0 0 0 0 0 -1.6765 -1.4330 0.5949 N 0 0 0 0 0 0 -0.5954 -1.6714 1.3583 C 0 0 0 0 0 0 -0.5673 -2.4300 2.3257 O 0 0 0 0 0 0 0.6794 -0.9189 0.9846 C 0 0 0 0 0 0 0.4319 0.4622 -0.1820 S 0 0 0 0 0 0 2.0381 1.2193 -0.1663 C 0 0 0 0 0 0 2.0435 2.5009 -0.5466 N 0 0 0 0 0 0 3.3140 2.9946 -0.5153 C 0 0 0 0 0 0 4.4548 2.2384 -0.1334 C 0 0 0 0 0 0 5.5844 3.1272 -0.2374 C 0 0 0 0 0 0 6.9754 3.0132 -0.0094 C 0 0 0 0 0 0 7.8358 4.1099 -0.2123 C 0 0 0 0 0 0 7.3174 5.3437 -0.6484 C 0 0 0 0 0 0 5.9370 5.4839 -0.8827 C 0 0 0 0 0 0 5.0757 4.3875 -0.6800 C 0 0 0 0 0 0 3.6954 4.2875 -0.8435 N 0 0 0 0 0 0 3.0699 5.0183 -1.1462 H 0 0 0 0 0 0 4.3136 0.9544 0.2248 N 0 0 0 0 0 0 3.0704 0.4412 0.2017 N 0 0 0 0 0 0 -11.8660 -3.1210 0.2439 H 0 0 0 0 0 0 -11.6512 -4.6604 1.0876 H 0 0 0 0 0 0 -11.8336 -3.1698 2.0115 H 0 0 0 0 0 0 -9.9517 -1.5462 2.2022 H 0 0 0 0 0 0 -7.5005 -1.2158 2.1539 H 0 0 0 0 0 0 -7.0576 -4.8583 -0.1279 H 0 0 0 0 0 0 -9.5052 -5.1948 -0.0644 H 0 0 0 0 0 0 -5.1720 -4.8208 1.3695 H 0 0 0 0 0 0 -5.9096 -0.7990 0.4850 H 0 0 0 0 0 0 -1.5661 -0.6746 -0.0600 H 0 0 0 0 0 0 1.3873 -1.6311 0.5595 H 0 0 0 0 0 0 1.1272 -0.5316 1.9007 H 0 0 0 0 0 0 7.3789 2.0684 0.3255 H 0 0 0 0 0 0 8.8960 4.0029 -0.0324 H 0 0 0 0 0 0 7.9802 6.1831 -0.8030 H 0 0 0 0 0 0 5.5451 6.4336 -1.2174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 32 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 31 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 M END > ZINC02864483 > -5.2473 > 4.55005e-05 > 1 > ZINC02864483-963 $$$$ ZINC02865535 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9190 1.8027 -1.1376 C 0 0 0 0 0 0 -1.9867 1.0011 -1.9148 N 0 0 0 0 0 0 -0.9296 0.2684 -1.5028 C 0 0 0 0 0 0 -0.2886 -0.3520 -2.4959 N 0 0 0 0 0 0 -0.9572 0.0072 -3.6435 N 0 0 0 0 0 0 -1.9457 0.8126 -3.2481 C 0 0 0 0 0 0 -3.1074 1.5785 -4.3333 S 0 0 0 0 0 0 -2.5302 0.8759 -5.9192 C 0 0 0 0 0 0 -3.3245 1.3280 -7.1447 C 0 0 0 0 0 0 -3.1691 0.7354 -8.2092 O 0 0 0 0 0 0 -4.1657 2.3621 -6.9684 N 0 0 0 0 0 0 -5.0253 2.9992 -7.9022 C 0 0 0 0 0 0 -6.1039 3.7486 -7.3818 C 0 0 0 0 0 0 -6.9892 4.4205 -8.2480 C 0 0 0 0 0 0 -6.7894 4.3538 -9.6387 C 0 0 0 0 0 0 -5.7120 3.6225 -10.1722 C 0 0 0 0 0 0 -4.8283 2.9488 -9.3052 C 0 0 0 0 0 0 -7.9314 5.2051 -10.7237 S 0 0 0 0 0 0 -8.2389 6.5297 -10.1697 O 0 0 0 0 0 0 -7.4826 5.0400 -12.1120 O 0 0 0 0 0 0 -9.3444 4.2750 -10.5735 N 0 0 0 0 0 0 -0.5215 0.1569 -0.0658 C 0 0 0 0 0 0 -0.3233 1.4780 0.4239 O 0 0 0 0 0 0 0.0190 1.6356 1.7481 C 0 0 0 0 0 0 0.2323 0.5647 2.6528 C 0 0 0 0 0 0 0.5777 0.8240 3.9939 C 0 0 0 0 0 0 0.7146 2.1496 4.4463 C 0 0 0 0 0 0 0.5068 3.2178 3.5544 C 0 0 0 0 0 0 0.1616 2.9582 2.2141 C 0 0 0 0 0 0 -2.5961 2.8440 -1.1458 H 0 0 0 0 0 0 -3.9204 1.7350 -1.5629 H 0 0 0 0 0 0 -2.9617 1.4524 -0.1066 H 0 0 0 0 0 0 -1.4851 1.1456 -6.0753 H 0 0 0 0 0 0 -2.5739 -0.2127 -5.8653 H 0 0 0 0 0 0 -4.2238 2.6753 -6.0099 H 0 0 0 0 0 0 -6.2672 3.8092 -6.3155 H 0 0 0 0 0 0 -7.8212 4.9907 -7.8602 H 0 0 0 0 0 0 -5.5633 3.5838 -11.2415 H 0 0 0 0 0 0 -4.0012 2.4061 -9.7390 H 0 0 0 0 0 0 -9.2150 3.4056 -11.0859 H 0 0 0 0 0 0 -10.1153 4.8095 -10.9676 H 0 0 0 0 0 0 -1.3076 -0.3597 0.4864 H 0 0 0 0 0 0 0.3989 -0.4250 0.0050 H 0 0 0 0 0 0 0.1419 -0.4663 2.3472 H 0 0 0 0 0 0 0.7403 0.0031 4.6773 H 0 0 0 0 0 0 0.9812 2.3468 5.4750 H 0 0 0 0 0 0 0.6136 4.2370 3.8965 H 0 0 0 0 0 0 0.0058 3.7829 1.5339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02865535 > -24.7983 > 0.000101619 > 1 > ZINC02865535-964 $$$$ ZINC02867487 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.2835 -5.9636 4.4725 C 0 0 0 0 0 0 -1.8471 -6.1516 3.0342 C 0 0 0 0 0 0 -2.3277 -7.2411 2.2846 C 0 0 0 0 0 0 -1.9152 -7.4113 0.9510 C 0 0 0 0 0 0 -1.0224 -6.4956 0.3533 C 0 0 0 0 0 0 -0.5280 -5.3928 1.1008 C 0 0 0 0 0 0 -0.9564 -5.2369 2.4377 C 0 0 0 0 0 0 0.3958 -4.3876 0.5401 C 0 0 0 0 0 0 0.0426 -3.0328 0.4808 C 0 0 0 0 0 0 0.9625 -2.0942 -0.0318 C 0 0 0 0 0 0 2.2304 -2.5645 -0.4743 C 0 0 0 0 0 0 3.2269 -1.7128 -1.0189 C 0 0 0 0 0 0 4.4619 -2.2322 -1.4482 C 0 0 0 0 0 0 4.7181 -3.6086 -1.3428 C 0 0 0 0 0 0 3.7325 -4.4573 -0.8093 C 0 0 0 0 0 0 2.4904 -3.9587 -0.3718 C 0 0 0 0 0 0 1.5910 -4.8322 0.1174 N 0 0 0 0 0 0 0.5528 -0.6505 -0.0706 C 0 0 0 0 0 0 1.2950 0.2531 0.3033 O 0 0 0 0 0 0 -0.6733 -0.4577 -0.5749 N 0 0 0 0 0 0 -1.4406 0.7846 -0.6332 C 0 0 0 0 0 0 -1.3091 1.7029 0.5752 C 0 0 0 0 0 0 -1.6597 1.2318 1.8604 C 0 0 0 0 0 0 -1.5353 2.0748 2.9830 C 0 0 0 0 0 0 -1.0574 3.3887 2.8164 C 0 0 0 0 0 0 -0.7118 3.8694 1.5394 C 0 0 0 0 0 0 -0.8366 3.0248 0.4179 C 0 0 0 0 0 0 -0.9223 4.4804 4.2296 S 0 0 0 0 0 0 -1.6540 3.8862 5.3561 O 0 0 0 0 0 0 0.4655 4.9367 4.3734 O 0 0 0 0 0 0 -1.8301 5.8342 3.7485 N 0 0 0 0 0 0 -0.6119 -6.7152 -1.0934 C 0 0 0 0 0 0 -3.1850 -5.3523 4.5162 H 0 0 0 0 0 0 -2.4957 -6.9239 4.9434 H 0 0 0 0 0 0 -1.5043 -5.4705 5.0547 H 0 0 0 0 0 0 -3.0105 -7.9516 2.7280 H 0 0 0 0 0 0 -2.2891 -8.2539 0.3875 H 0 0 0 0 0 0 -0.5802 -4.4023 3.0116 H 0 0 0 0 0 0 -0.9207 -2.7251 0.8615 H 0 0 0 0 0 0 3.0717 -0.6484 -1.1122 H 0 0 0 0 0 0 5.2153 -1.5702 -1.8541 H 0 0 0 0 0 0 5.6663 -4.0126 -1.6679 H 0 0 0 0 0 0 3.9207 -5.5162 -0.7239 H 0 0 0 0 0 0 -1.1334 -1.2992 -0.8840 H 0 0 0 0 0 0 -1.1402 1.3221 -1.5337 H 0 0 0 0 0 0 -2.4944 0.5363 -0.7622 H 0 0 0 0 0 0 -2.0157 0.2202 1.9895 H 0 0 0 0 0 0 -1.7970 1.7207 3.9697 H 0 0 0 0 0 0 -0.3456 4.8805 1.4353 H 0 0 0 0 0 0 -0.5547 3.3931 -0.5579 H 0 0 0 0 0 0 -2.8175 5.6017 3.8219 H 0 0 0 0 0 0 -1.5950 6.6045 4.3703 H 0 0 0 0 0 0 0.4201 -7.0645 -1.1402 H 0 0 0 0 0 0 -1.2429 -7.4585 -1.5807 H 0 0 0 0 0 0 -0.6859 -5.7888 -1.6632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02867487 > -55.7947 > 7.31162e-05 > 1 > ZINC02867487-965 $$$$ ZINC02869165 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5537 0.6531 0.5705 C 0 0 0 0 0 0 0.0333 2.0669 0.7292 C 0 0 0 0 0 0 -1.1853 2.3026 1.3981 C 0 0 0 0 0 0 -1.6671 3.6175 1.5455 C 0 0 0 0 0 0 -0.9333 4.7004 1.0245 C 0 0 0 0 0 0 0.2868 4.4732 0.3513 C 0 0 0 0 0 0 0.7651 3.1524 0.2051 C 0 0 0 0 0 0 0.9930 5.5144 -0.1513 N 0 0 0 0 0 0 0.7022 5.9364 -1.4591 C 0 0 0 0 0 0 1.3700 6.9755 -2.0017 C 0 0 0 0 0 0 2.4039 7.6795 -1.2461 C 0 0 0 0 0 0 3.0129 8.6282 -1.7348 O 0 0 0 0 0 0 2.6664 7.2283 0.0467 N 0 0 0 0 0 0 2.0030 6.2237 0.5359 C 0 0 0 0 0 0 2.3016 5.5854 2.2236 S 0 0 0 0 0 0 3.6327 6.6910 2.7984 C 0 0 0 0 0 0 4.1139 6.4257 4.2259 C 0 0 0 0 0 0 5.1800 6.9149 4.5913 O 0 0 0 0 0 0 3.3224 5.6607 5.0001 N 0 0 0 0 0 0 3.4911 5.2392 6.3468 C 0 0 0 0 0 0 4.3969 5.8370 7.2547 C 0 0 0 0 0 0 4.4919 5.3686 8.5800 C 0 0 0 0 0 0 3.6810 4.2991 9.0282 C 0 0 0 0 0 0 2.7712 3.7126 8.1206 C 0 0 0 0 0 0 2.6753 4.1800 6.7955 C 0 0 0 0 0 0 3.7585 3.7791 10.4247 C 0 0 0 0 0 0 3.0630 2.8524 10.8447 O 0 0 0 0 0 0 4.6651 4.4258 11.1792 O 0 0 0 0 0 0 4.8478 4.0362 12.5288 C 0 0 0 0 0 0 -0.2623 5.3235 -2.2459 N 0 0 0 0 0 0 0.1893 0.2195 -0.3611 H 0 0 0 0 0 0 1.6440 0.6393 0.5524 H 0 0 0 0 0 0 0.2246 0.0209 1.3958 H 0 0 0 0 0 0 -1.7547 1.4771 1.8016 H 0 0 0 0 0 0 -2.6001 3.7966 2.0599 H 0 0 0 0 0 0 -1.3053 5.7084 1.1396 H 0 0 0 0 0 0 1.6992 2.9792 -0.3105 H 0 0 0 0 0 0 1.1568 7.3108 -3.0059 H 0 0 0 0 0 0 4.4835 6.5994 2.1224 H 0 0 0 0 0 0 3.2903 7.7244 2.7388 H 0 0 0 0 0 0 2.5150 5.2918 4.5205 H 0 0 0 0 0 0 5.0279 6.6628 6.9623 H 0 0 0 0 0 0 5.1965 5.8460 9.2456 H 0 0 0 0 0 0 2.1393 2.8956 8.4405 H 0 0 0 0 0 0 1.9699 3.7094 6.1260 H 0 0 0 0 0 0 3.9229 4.1527 13.0953 H 0 0 0 0 0 0 5.1663 2.9949 12.5927 H 0 0 0 0 0 0 5.6135 4.6563 12.9944 H 0 0 0 0 0 0 -0.7832 4.5262 -1.9049 H 0 0 0 0 0 0 -0.4589 5.6086 -3.1942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02869165 > 26.2618 > 7.54203e-05 > 1 > ZINC02869165-966 $$$$ ZINC02871443 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.7636 -1.6013 -6.0874 C 0 0 0 0 0 0 4.9605 -2.0535 -5.2499 C 0 0 0 0 0 0 4.6466 -1.8442 -3.8817 O 0 0 0 0 0 0 5.6264 -2.0348 -2.9313 C 0 0 0 0 0 0 6.8595 -2.6794 -3.1968 C 0 0 0 0 0 0 7.8130 -2.8525 -2.1720 C 0 0 0 0 0 0 7.5409 -2.3687 -0.8769 C 0 0 0 0 0 0 6.3179 -1.7283 -0.6068 C 0 0 0 0 0 0 5.3507 -1.5627 -1.6282 C 0 0 0 0 0 0 4.1284 -0.9570 -1.4356 O 0 0 0 0 0 0 3.8353 -0.3734 -0.1723 C 0 0 0 0 0 0 2.4713 0.2941 -0.1434 C 0 0 0 0 0 0 1.7664 0.5595 -1.3382 C 0 0 0 0 0 0 0.5074 1.1901 -1.2943 C 0 0 0 0 0 0 -0.0518 1.5624 -0.0568 C 0 0 0 0 0 0 0.6491 1.3054 1.1370 C 0 0 0 0 0 0 1.9081 0.6746 1.0933 C 0 0 0 0 0 0 9.1093 -3.5779 -2.4562 C 0 0 0 0 0 0 10.1109 -5.8490 -2.4656 C 0 0 0 0 0 0 9.8451 -7.3405 -2.1993 C 0 0 0 0 0 0 11.0825 -8.1756 -2.4597 C 0 0 0 0 0 0 11.3198 -8.7082 -3.7471 C 0 0 0 0 0 0 12.4848 -9.4616 -3.9953 C 0 0 0 0 0 0 13.4104 -9.6797 -2.9580 C 0 0 0 0 0 0 13.1743 -9.1660 -1.6686 C 0 0 0 0 0 0 12.0094 -8.4125 -1.4195 C 0 0 0 0 0 0 14.8949 -10.6214 -3.2944 S 0 0 0 0 0 0 15.6546 -9.9522 -4.3569 O 0 0 0 0 0 0 15.5147 -10.9801 -2.0129 O 0 0 0 0 0 0 14.2897 -12.0654 -3.9529 N 0 0 0 0 0 0 2.8682 -2.1668 -5.8278 H 0 0 0 0 0 0 3.5486 -0.5452 -5.9215 H 0 0 0 0 0 0 3.9518 -1.7411 -7.1519 H 0 0 0 0 0 0 5.8441 -1.4794 -5.5335 H 0 0 0 0 0 0 5.1595 -3.1093 -5.4374 H 0 0 0 0 0 0 7.0776 -3.0448 -4.1886 H 0 0 0 0 0 0 8.2598 -2.4741 -0.0759 H 0 0 0 0 0 0 6.1399 -1.3688 0.3958 H 0 0 0 0 0 0 4.5843 0.3802 0.0757 H 0 0 0 0 0 0 3.8547 -1.1414 0.6025 H 0 0 0 0 0 0 2.1866 0.2806 -2.2942 H 0 0 0 0 0 0 -0.0289 1.3893 -2.2109 H 0 0 0 0 0 0 -1.0174 2.0469 -0.0239 H 0 0 0 0 0 0 0.2204 1.5940 2.0861 H 0 0 0 0 0 0 2.4397 0.4842 2.0141 H 0 0 0 0 0 0 9.4157 -3.3987 -3.4889 H 0 0 0 0 0 0 9.9014 -3.1870 -1.8142 H 0 0 0 0 0 0 10.4364 -5.7141 -3.4992 H 0 0 0 0 0 0 10.9291 -5.5038 -1.8301 H 0 0 0 0 0 0 9.5271 -7.5007 -1.1673 H 0 0 0 0 0 0 9.0355 -7.7102 -2.8314 H 0 0 0 0 0 0 10.6202 -8.5478 -4.5553 H 0 0 0 0 0 0 12.6866 -9.8722 -4.9752 H 0 0 0 0 0 0 13.8932 -9.3494 -0.8819 H 0 0 0 0 0 0 11.8431 -8.0232 -0.4249 H 0 0 0 0 0 0 15.0508 -12.5284 -4.4468 H 0 0 0 0 0 0 13.9567 -12.6552 -3.1934 H 0 0 0 0 0 0 8.9117 -5.0204 -2.2160 N 0 3 0 0 0 0 8.1561 -5.3292 -2.8120 H 0 0 0 0 0 0 8.6156 -5.1325 -1.2563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 1 58 1 M END > ZINC02871443 > 14.5087 > 7.40507e-05 > 1 > ZINC02871443-967 $$$$ ZINC02871567 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.1008 1.2429 -1.3497 C 0 0 0 0 0 0 -0.0428 0.8196 -0.7909 C 0 0 0 0 0 0 -1.1407 1.7367 -0.2924 C 0 0 0 0 0 0 -2.4047 1.5139 -0.9824 N 0 0 0 0 0 0 -3.4113 0.6538 -0.7049 C 0 0 0 0 0 0 -4.4384 0.7396 -1.5566 N 0 0 0 0 0 0 -4.0808 1.7026 -2.4677 N 0 0 0 0 0 0 -2.8634 2.1109 -2.1023 C 0 0 0 0 0 0 -1.9253 3.3309 -2.9668 S 0 0 0 0 0 0 -3.0163 3.5666 -4.4129 C 0 0 0 0 0 0 -2.4601 4.5178 -5.4714 C 0 0 0 0 0 0 -3.2384 5.0778 -6.2393 O 0 0 0 0 0 0 -1.1249 4.6758 -5.4837 N 0 0 0 0 0 0 -0.3038 5.4704 -6.3288 C 0 0 0 0 0 0 1.0260 5.6923 -5.9099 C 0 0 0 0 0 0 1.9078 6.4567 -6.6985 C 0 0 0 0 0 0 1.4688 7.0020 -7.9193 C 0 0 0 0 0 0 0.1481 6.7783 -8.3509 C 0 0 0 0 0 0 -0.7350 6.0142 -7.5634 C 0 0 0 0 0 0 -3.3926 -0.3338 0.4404 C 0 0 1 0 0 0 -2.4722 -0.2158 1.0088 H 0 0 0 0 0 0 -4.5799 -0.1328 1.3999 C 0 0 0 0 0 0 -4.6393 -1.1990 2.3388 O 0 0 0 0 0 0 -3.3939 -1.7214 -0.0165 N 0 0 0 0 0 0 -2.8459 -2.2526 -1.1148 C 0 0 0 0 0 0 -2.0505 -1.6547 -1.8364 O 0 0 0 0 0 0 -3.1699 -3.6996 -1.3509 C 0 0 0 0 0 0 -4.4405 -4.2272 -1.0189 C 0 0 0 0 0 0 -4.7328 -5.5845 -1.2593 C 0 0 0 0 0 0 -3.7626 -6.4226 -1.8412 C 0 0 0 0 0 0 -2.5021 -5.9017 -2.1900 C 0 0 0 0 0 0 -2.2099 -4.5445 -1.9502 C 0 0 0 0 0 0 1.8451 0.5367 -1.6888 H 0 0 0 0 0 0 1.3112 2.2945 -1.4803 H 0 0 0 0 0 0 -0.2119 -0.2432 -0.6832 H 0 0 0 0 0 0 -1.2758 1.6011 0.7796 H 0 0 0 0 0 0 -0.8447 2.7784 -0.4210 H 0 0 0 0 0 0 -3.1992 2.6031 -4.8900 H 0 0 0 0 0 0 -3.9819 3.9451 -4.0754 H 0 0 0 0 0 0 -0.6568 4.1905 -4.7327 H 0 0 0 0 0 0 1.3815 5.2819 -4.9761 H 0 0 0 0 0 0 2.9220 6.6245 -6.3667 H 0 0 0 0 0 0 2.1440 7.5887 -8.5257 H 0 0 0 0 0 0 -0.1918 7.1908 -9.2897 H 0 0 0 0 0 0 -1.7368 5.8542 -7.9326 H 0 0 0 0 0 0 -4.4951 0.8245 1.9163 H 0 0 0 0 0 0 -5.5191 -0.1128 0.8435 H 0 0 0 0 0 0 -5.3678 -1.0493 2.9260 H 0 0 0 0 0 0 -3.9428 -2.3306 0.5716 H 0 0 0 0 0 0 -5.2046 -3.5945 -0.5907 H 0 0 0 0 0 0 -5.7048 -5.9817 -1.0046 H 0 0 0 0 0 0 -3.9881 -7.4625 -2.0289 H 0 0 0 0 0 0 -1.7601 -6.5407 -2.6466 H 0 0 0 0 0 0 -1.2434 -4.1472 -2.2281 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02871567 > 20_S_24_22_5_21 > -26.7893 > 0.000116647 > 1 > 20_S_24_22_5_21 > 20_S_24_22_5_21 > ZINC02871567-968 $$$$ ZINC02871568 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.9235 -2.4980 2.7830 C 0 0 0 0 0 0 8.8910 -2.1636 1.9948 C 0 0 0 0 0 0 8.0560 -0.9111 2.1708 C 0 0 0 0 0 0 8.2018 0.0091 1.0522 N 0 0 0 0 0 0 7.5362 0.0504 -0.1234 C 0 0 0 0 0 0 7.9052 1.0642 -0.9122 N 0 0 0 0 0 0 8.8991 1.7191 -0.2265 N 0 0 0 0 0 0 9.0286 1.0681 0.9325 C 0 0 0 0 0 0 10.1726 1.5162 2.2002 S 0 0 0 0 0 0 11.0414 2.8754 1.3433 C 0 0 0 0 0 0 12.1506 3.5311 2.1646 C 0 0 0 0 0 0 13.0416 4.1438 1.5817 O 0 0 0 0 0 0 12.0677 3.3843 3.4986 N 0 0 0 0 0 0 12.9209 3.8645 4.5290 C 0 0 0 0 0 0 12.7623 3.2964 5.8117 C 0 0 0 0 0 0 13.5591 3.7275 6.8900 C 0 0 0 0 0 0 14.5198 4.7375 6.6968 C 0 0 0 0 0 0 14.6791 5.3174 5.4244 C 0 0 0 0 0 0 13.8830 4.8874 4.3448 C 0 0 0 0 0 0 6.4387 -0.9187 -0.5007 C 0 0 2 0 0 0 6.4954 -1.7871 0.1541 H 0 0 0 0 0 0 6.5713 -1.4286 -1.9481 C 0 0 0 0 0 0 5.4317 -2.2034 -2.2982 O 0 0 0 0 0 0 5.1014 -0.3568 -0.3277 N 0 0 0 0 0 0 4.6637 0.5637 0.5386 C 0 0 0 0 0 0 5.3131 0.9570 1.5055 O 0 0 0 0 0 0 3.2465 1.0116 0.3253 C 0 0 0 0 0 0 2.4474 1.3627 1.4357 C 0 0 0 0 0 0 1.1198 1.7972 1.2526 C 0 0 0 0 0 0 0.5836 1.8938 -0.0455 C 0 0 0 0 0 0 1.3772 1.5628 -1.1601 C 0 0 0 0 0 0 2.7050 1.1278 -0.9772 C 0 0 0 0 0 0 10.4855 -3.4050 2.6119 H 0 0 0 0 0 0 10.2257 -1.8717 3.6104 H 0 0 0 0 0 0 8.6225 -2.8157 1.1759 H 0 0 0 0 0 0 8.3298 -0.3988 3.0936 H 0 0 0 0 0 0 7.0052 -1.1776 2.2860 H 0 0 0 0 0 0 11.4750 2.4945 0.4177 H 0 0 0 0 0 0 10.3235 3.6480 1.0662 H 0 0 0 0 0 0 11.3046 2.7912 3.7899 H 0 0 0 0 0 0 12.0302 2.5202 5.9800 H 0 0 0 0 0 0 13.4328 3.2832 7.8665 H 0 0 0 0 0 0 15.1318 5.0697 7.5231 H 0 0 0 0 0 0 15.4118 6.0966 5.2726 H 0 0 0 0 0 0 14.0260 5.3637 3.3867 H 0 0 0 0 0 0 6.6444 -0.5916 -2.6452 H 0 0 0 0 0 0 7.4817 -2.0191 -2.0623 H 0 0 0 0 0 0 5.5400 -2.5217 -3.1842 H 0 0 0 0 0 0 4.4453 -0.6901 -1.0185 H 0 0 0 0 0 0 2.8572 1.2983 2.4343 H 0 0 0 0 0 0 0.5156 2.0608 2.1087 H 0 0 0 0 0 0 -0.4334 2.2306 -0.1860 H 0 0 0 0 0 0 0.9691 1.6500 -2.1568 H 0 0 0 0 0 0 3.3048 0.8975 -1.8459 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02871568 > 20_R_24_22_5_21 > -27.0014 > 9.21948e-05 > 1 > 20_R_24_22_5_21 > 20_R_24_22_5_21 > ZINC02871568-969 $$$$ ZINC02871619 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.1905 -0.7454 -0.0625 C 0 0 0 0 0 0 -0.7323 -0.2571 -0.0750 C 0 0 0 0 0 0 0.1009 -1.0276 -1.1126 C 0 0 0 0 0 0 -0.6736 1.2512 -0.3528 C 0 0 0 0 0 0 -1.1075 1.6849 -1.4179 O 0 0 0 0 0 0 -0.1505 2.0128 0.6234 N 0 0 0 0 0 0 0.0365 3.4214 0.6586 C 0 0 0 0 0 0 0.1059 4.2310 -0.5003 C 0 0 0 0 0 0 0.3072 5.6205 -0.3900 C 0 0 0 0 0 0 0.4416 6.2261 0.8805 C 0 0 0 0 0 0 0.4054 5.4131 2.0332 C 0 0 0 0 0 0 0.2034 4.0236 1.9233 C 0 0 0 0 0 0 0.6708 7.7022 1.0186 C 0 0 0 0 0 0 1.3700 8.1579 1.9212 O 0 0 0 0 0 0 0.0674 8.4769 0.1060 N 0 0 0 0 0 0 -0.0036 9.8959 0.2112 N 0 0 0 0 0 0 0.9718 10.7912 -0.0772 C 0 0 0 0 0 0 0.5229 12.2920 -0.6338 S 0 0 0 0 0 0 2.2056 10.2809 0.1842 N 0 0 0 0 0 0 3.4441 10.7609 -0.0369 C 0 0 0 0 0 0 3.7427 11.7874 -0.6428 O 0 0 0 0 0 0 4.5295 9.8814 0.5134 C 0 0 0 0 0 0 4.5256 8.4974 0.2133 C 0 0 0 0 0 0 5.5663 7.6630 0.6628 C 0 0 0 0 0 0 6.6286 8.2058 1.4071 C 0 0 0 0 0 0 6.6418 9.5805 1.7098 C 0 0 0 0 0 0 5.5951 10.4268 1.2795 C 0 0 0 0 0 0 5.6279 11.8468 1.6719 N 0 3 0 0 0 0 6.6720 12.4605 1.4818 O 0 0 0 0 0 0 4.6436 12.3059 2.2421 O 0 5 0 0 0 0 -2.7863 -0.1975 0.6685 H 0 0 0 0 0 0 -2.6622 -0.6106 -1.0373 H 0 0 0 0 0 0 -2.2498 -1.8040 0.1904 H 0 0 0 0 0 0 -0.3042 -0.4506 0.9094 H 0 0 0 0 0 0 1.1347 -0.6803 -1.1282 H 0 0 0 0 0 0 0.1150 -2.0952 -0.8931 H 0 0 0 0 0 0 -0.3029 -0.9013 -2.1186 H 0 0 0 0 0 0 0.0927 1.5176 1.4655 H 0 0 0 0 0 0 0.0181 3.8036 -1.4886 H 0 0 0 0 0 0 0.3690 6.2046 -1.2965 H 0 0 0 0 0 0 0.5311 5.8588 3.0107 H 0 0 0 0 0 0 0.1724 3.4278 2.8241 H 0 0 0 0 0 0 -0.5289 8.1173 -0.6251 H 0 0 0 0 0 0 -0.9643 10.2096 0.1640 H 0 0 0 0 0 0 2.1940 9.4177 0.7114 H 0 0 0 0 0 0 3.7333 8.0686 -0.3837 H 0 0 0 0 0 0 5.5570 6.6080 0.4261 H 0 0 0 0 0 0 7.4332 7.5693 1.7474 H 0 0 0 0 0 0 7.4545 9.9960 2.2890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02871619 > -17.8835 > 0.00010377 > 1 > ZINC02871619-970 $$$$ ZINC02876741 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9991 3.3890 -2.8297 C 0 0 0 0 0 0 -2.7679 4.6678 -2.4704 C 0 0 0 0 0 0 -4.1868 4.4118 -2.2585 N 0 0 0 0 0 0 -4.8397 4.0786 -1.1235 C 0 0 0 0 0 0 -6.1544 3.9175 -1.2875 N 0 0 0 0 0 0 -6.3894 4.1641 -2.6194 N 0 0 0 0 0 0 -5.1988 4.4523 -3.1502 C 0 0 0 0 0 0 -4.9343 4.8398 -4.8520 S 0 0 0 0 0 0 -6.6594 4.7306 -5.4479 C 0 0 0 0 0 0 -6.8425 5.0158 -6.9389 C 0 0 0 0 0 0 -7.9795 5.0747 -7.3996 O 0 0 0 0 0 0 -5.7223 5.1992 -7.6597 N 0 0 0 0 0 0 -5.5698 5.4786 -9.0438 C 0 0 0 0 0 0 -4.3412 6.0393 -9.4584 C 0 0 0 0 0 0 -4.1120 6.3292 -10.8181 C 0 0 0 0 0 0 -5.1090 6.0469 -11.7692 C 0 0 0 0 0 0 -6.3334 5.4767 -11.3740 C 0 0 0 0 0 0 -6.5626 5.1891 -10.0135 C 0 0 0 0 0 0 -4.8033 6.4324 -13.4908 S 0 0 0 0 0 0 -3.4371 6.0298 -13.8478 O 0 0 0 0 0 0 -5.9610 6.0065 -14.2874 O 0 0 0 0 0 0 -4.8279 8.1305 -13.4978 N 0 0 0 0 0 0 -4.1559 3.9027 0.1999 C 0 0 0 0 0 0 -3.7259 5.2128 0.8435 C 0 0 0 0 0 0 -2.3929 5.3894 1.2747 C 0 0 0 0 0 0 -1.9955 6.6030 1.8688 C 0 0 0 0 0 0 -2.9284 7.6439 2.0388 C 0 0 0 0 0 0 -4.2604 7.4700 1.6171 C 0 0 0 0 0 0 -4.6592 6.2571 1.0233 C 0 0 0 0 0 0 -0.9415 3.6040 -2.9852 H 0 0 0 0 0 0 -2.0716 2.6418 -2.0392 H 0 0 0 0 0 0 -2.3829 2.9426 -3.7479 H 0 0 0 0 0 0 -2.6552 5.4104 -3.2607 H 0 0 0 0 0 0 -2.3481 5.1242 -1.5751 H 0 0 0 0 0 0 -7.0488 3.7325 -5.2439 H 0 0 0 0 0 0 -7.2772 5.4342 -4.8885 H 0 0 0 0 0 0 -4.8793 5.1856 -7.1032 H 0 0 0 0 0 0 -3.5665 6.2593 -8.7380 H 0 0 0 0 0 0 -3.1783 6.7643 -11.1444 H 0 0 0 0 0 0 -7.0898 5.2572 -12.1135 H 0 0 0 0 0 0 -7.5051 4.7387 -9.7385 H 0 0 0 0 0 0 -5.7927 8.4401 -13.4066 H 0 0 0 0 0 0 -4.4343 8.4464 -14.3812 H 0 0 0 0 0 0 -3.2996 3.2414 0.0692 H 0 0 0 0 0 0 -4.8364 3.3913 0.8818 H 0 0 0 0 0 0 -1.6673 4.5980 1.1529 H 0 0 0 0 0 0 -0.9746 6.7359 2.1971 H 0 0 0 0 0 0 -2.6238 8.5744 2.4960 H 0 0 0 0 0 0 -4.9783 8.2666 1.7506 H 0 0 0 0 0 0 -5.6854 6.1325 0.7043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02876741 > -18.1253 > 0.000170172 > 1 > ZINC02876741-971 $$$$ ZINC02879008 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.4936 3.6436 1.5363 C 0 0 0 0 0 0 1.2326 1.9986 0.8050 S 0 0 0 0 0 0 0.4108 1.1843 1.7082 O 0 0 0 0 0 0 2.5100 1.5071 0.2766 O 0 0 0 0 0 0 0.2716 2.3255 -0.5849 N 0 0 0 0 0 0 -0.9608 2.8563 -0.6965 C 0 0 0 0 0 0 -1.7974 3.0718 0.4212 C 0 0 0 0 0 0 -3.0774 3.6365 0.2581 C 0 0 0 0 0 0 -3.5418 4.0043 -1.0269 C 0 0 0 0 0 0 -2.7116 3.7679 -2.1437 C 0 0 0 0 0 0 -1.4326 3.2009 -1.9801 C 0 0 0 0 0 0 -4.9094 4.5987 -1.2240 C 0 0 0 0 0 0 -5.5016 4.4599 -2.2930 O 0 0 0 0 0 0 -5.3449 5.3441 -0.1958 N 0 0 0 0 0 0 -6.5729 6.0445 -0.0067 C 0 0 0 0 0 0 -7.7323 5.7253 -0.7573 C 0 0 0 0 0 0 -8.9445 6.4018 -0.5349 C 0 0 0 0 0 0 -9.0233 7.3973 0.4520 C 0 0 0 0 0 0 -7.8850 7.7191 1.2126 C 0 0 0 0 0 0 -6.6490 7.0634 0.9914 C 0 0 0 0 0 0 -5.4598 7.4416 1.8421 C 0 0 0 0 0 0 -4.6148 6.6102 2.1770 O 0 0 0 0 0 0 -5.3512 8.7415 2.1393 N 0 0 0 0 0 0 -4.2530 9.3092 2.9104 C 0 0 0 0 0 0 -4.4406 10.8194 3.1106 C 0 0 0 0 0 0 -3.3033 11.4300 3.9055 C 0 0 0 0 0 0 -3.3665 11.4727 5.3145 C 0 0 0 0 0 0 -2.3072 12.0349 6.0530 C 0 0 0 0 0 0 -1.1814 12.5558 5.3864 C 0 0 0 0 0 0 -1.1148 12.5138 3.9804 C 0 0 0 0 0 0 -2.1734 11.9517 3.2407 C 0 0 0 0 0 0 0.5371 4.0682 1.8293 H 0 0 0 0 0 0 2.1273 3.5261 2.4130 H 0 0 0 0 0 0 1.9872 4.2815 0.8073 H 0 0 0 0 0 0 0.6991 2.0059 -1.4394 H 0 0 0 0 0 0 -1.4829 2.7921 1.4155 H 0 0 0 0 0 0 -3.6983 3.7708 1.1326 H 0 0 0 0 0 0 -3.0600 4.0238 -3.1349 H 0 0 0 0 0 0 -0.8194 3.0375 -2.8545 H 0 0 0 0 0 0 -4.6791 5.4540 0.5602 H 0 0 0 0 0 0 -7.7213 4.9489 -1.5078 H 0 0 0 0 0 0 -9.8177 6.1439 -1.1167 H 0 0 0 0 0 0 -9.9601 7.9056 0.6317 H 0 0 0 0 0 0 -7.9781 8.4703 1.9833 H 0 0 0 0 0 0 -6.0563 9.3615 1.7736 H 0 0 0 0 0 0 -4.1921 8.8071 3.8781 H 0 0 0 0 0 0 -3.3113 9.1132 2.3941 H 0 0 0 0 0 0 -4.5075 11.3243 2.1457 H 0 0 0 0 0 0 -5.3793 11.0192 3.6293 H 0 0 0 0 0 0 -4.2249 11.0737 5.8357 H 0 0 0 0 0 0 -2.3576 12.0663 7.1318 H 0 0 0 0 0 0 -0.3690 12.9870 5.9535 H 0 0 0 0 0 0 -0.2506 12.9129 3.4692 H 0 0 0 0 0 0 -2.1114 11.9226 2.1622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02879008 > -36.4809 > 8.11717e-05 > 1 > ZINC02879008-972 $$$$ ZINC02880090 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.7921 -15.1658 -4.9856 C 0 0 0 0 0 0 -0.4740 -15.1889 -4.4598 O 0 0 0 0 0 0 0.0872 -14.0021 -4.0362 C 0 0 0 0 0 0 -0.5773 -12.7541 -4.0990 C 0 0 0 0 0 0 0.0586 -11.5832 -3.6478 C 0 0 0 0 0 0 1.3691 -11.6186 -3.1231 C 0 0 0 0 0 0 2.0240 -12.8700 -3.0643 C 0 0 0 0 0 0 1.3988 -14.0597 -3.5142 C 0 0 0 0 0 0 2.0017 -15.3003 -3.4749 O 0 0 0 0 0 0 3.3173 -15.4008 -2.9512 C 0 0 0 0 0 0 2.0330 -10.3820 -2.6497 C 0 0 0 0 0 0 1.4138 -9.1709 -2.7169 N 0 0 0 0 0 0 2.3555 -8.3872 -2.1941 C 0 0 0 0 0 0 3.4843 -9.0459 -1.8308 O 0 0 0 0 0 0 3.2604 -10.3946 -2.1439 N 0 0 0 0 0 0 2.2814 -6.9175 -1.9771 C 0 0 0 0 0 0 1.2745 -6.5648 -0.5110 S 0 0 0 0 0 0 1.3415 -4.7594 -0.5222 C 0 0 0 0 0 0 0.6170 -4.2369 0.5437 N 0 0 0 0 0 0 0.1570 -4.8618 1.1844 H 0 0 0 0 0 0 0.4833 -2.9199 0.7922 C 0 0 0 0 0 0 -0.1792 -2.5550 1.7621 O 0 0 0 0 0 0 1.1633 -2.0207 -0.1616 C 0 0 0 0 0 0 1.8731 -2.5976 -1.1722 C 0 0 0 0 0 0 1.9486 -3.9769 -1.3569 N 0 0 0 0 0 0 2.5801 -1.9245 -2.1481 N 0 0 0 0 0 0 1.1529 -0.5531 0.0386 C 0 0 0 0 0 0 -0.0730 0.1446 0.1131 C 0 0 0 0 0 0 -0.0838 1.5416 0.2934 C 0 0 0 0 0 0 1.1293 2.2488 0.4009 C 0 0 0 0 0 0 2.3546 1.5583 0.3313 C 0 0 0 0 0 0 2.3671 0.1613 0.1517 C 0 0 0 0 0 0 -2.5108 -14.8124 -4.2451 H 0 0 0 0 0 0 -1.8543 -14.5429 -5.8789 H 0 0 0 0 0 0 -2.0825 -16.1773 -5.2692 H 0 0 0 0 0 0 -1.5788 -12.6661 -4.4899 H 0 0 0 0 0 0 -0.4696 -10.6423 -3.7057 H 0 0 0 0 0 0 3.0248 -12.8952 -2.6629 H 0 0 0 0 0 0 3.6399 -16.4412 -2.9899 H 0 0 0 0 0 0 4.0262 -14.8147 -3.5375 H 0 0 0 0 0 0 3.3573 -15.0827 -1.9086 H 0 0 0 0 0 0 1.8407 -6.4460 -2.8555 H 0 0 0 0 0 0 3.2858 -6.5137 -1.8470 H 0 0 0 0 0 0 2.4928 -0.9206 -2.2389 H 0 0 0 0 0 0 2.9528 -2.4089 -2.9507 H 0 0 0 0 0 0 -1.0085 -0.3912 0.0382 H 0 0 0 0 0 0 -1.0247 2.0689 0.3541 H 0 0 0 0 0 0 1.1192 3.3199 0.5431 H 0 0 0 0 0 0 3.2854 2.0992 0.4215 H 0 0 0 0 0 0 3.3105 -0.3644 0.1076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02880090 > 1.17445 > 0.000139075 > 1 > ZINC02880090-973 $$$$ ZINC02880090 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.7798 -15.1077 -4.8837 C 0 0 0 0 0 0 -0.4268 -15.1118 -4.4551 O 0 0 0 0 0 0 0.1280 -13.9279 -4.0151 C 0 0 0 0 0 0 -0.5733 -12.6991 -3.9792 C 0 0 0 0 0 0 0.0583 -11.5298 -3.5178 C 0 0 0 0 0 0 1.4007 -11.5478 -3.0805 C 0 0 0 0 0 0 2.0920 -12.7801 -3.1192 C 0 0 0 0 0 0 1.4719 -13.9679 -3.5809 C 0 0 0 0 0 0 2.1102 -15.1902 -3.6359 O 0 0 0 0 0 0 3.4545 -15.2755 -3.1877 C 0 0 0 0 0 0 2.0598 -10.3126 -2.5964 C 0 0 0 0 0 0 1.4172 -9.1127 -2.6084 N 0 0 0 0 0 0 2.3609 -8.3271 -2.0919 C 0 0 0 0 0 0 3.5173 -8.9728 -1.7967 O 0 0 0 0 0 0 3.3083 -10.3155 -2.1447 N 0 0 0 0 0 0 2.2675 -6.8684 -1.8298 C 0 0 0 0 0 0 1.2518 -6.5767 -0.3557 S 0 0 0 0 0 0 1.2641 -4.8042 -0.2797 C 0 0 0 0 0 0 0.5765 -4.2808 0.7209 N 0 0 0 0 0 0 -0.0057 -1.4423 1.8273 H 0 0 0 0 0 0 0.5694 -2.9462 0.8103 C 0 0 0 0 0 0 -0.1216 -2.3798 1.8382 O 0 0 0 0 0 0 1.2509 -2.1237 -0.1087 C 0 0 0 0 0 0 1.9409 -2.8205 -1.1200 C 0 0 0 0 0 0 1.9514 -4.1522 -1.2118 N 0 0 0 0 0 0 2.6322 -2.1818 -2.0676 N 0 0 0 0 0 0 1.2320 -0.6524 -0.0041 C 0 0 0 0 0 0 0.0465 0.0706 -0.2646 C 0 0 0 0 0 0 0.0221 1.4738 -0.1531 C 0 0 0 0 0 0 1.1855 2.1712 0.2211 C 0 0 0 0 0 0 2.3723 1.4617 0.4820 C 0 0 0 0 0 0 2.3939 0.0585 0.3697 C 0 0 0 0 0 0 -2.4523 -14.8083 -4.0789 H 0 0 0 0 0 0 -1.9242 -14.4500 -5.7419 H 0 0 0 0 0 0 -2.0616 -16.1149 -5.1902 H 0 0 0 0 0 0 -1.6004 -12.6243 -4.3003 H 0 0 0 0 0 0 -0.4980 -10.6035 -3.4981 H 0 0 0 0 0 0 3.1172 -12.7914 -2.7840 H 0 0 0 0 0 0 3.8012 -16.3038 -3.2883 H 0 0 0 0 0 0 4.1150 -14.6458 -3.7853 H 0 0 0 0 0 0 3.5430 -14.9999 -2.1360 H 0 0 0 0 0 0 1.8214 -6.3796 -2.6957 H 0 0 0 0 0 0 3.2670 -6.4581 -1.6843 H 0 0 0 0 0 0 2.5728 -1.1771 -2.1444 H 0 0 0 0 0 0 3.0115 -2.6908 -2.8494 H 0 0 0 0 0 0 -0.8556 -0.4483 -0.5593 H 0 0 0 0 0 0 -0.8900 2.0163 -0.3573 H 0 0 0 0 0 0 1.1681 3.2485 0.3067 H 0 0 0 0 0 0 3.2677 1.9941 0.7698 H 0 0 0 0 0 0 3.3131 -0.4724 0.5761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02880090 > -115.327 > 0.000113386 > 1 > ZINC02880090-974 $$$$ ZINC02880090 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.7798 -15.1077 -4.8837 C 0 0 0 0 0 0 -0.4268 -15.1118 -4.4551 O 0 0 0 0 0 0 0.1280 -13.9279 -4.0151 C 0 0 0 0 0 0 -0.5733 -12.6991 -3.9792 C 0 0 0 0 0 0 0.0583 -11.5298 -3.5178 C 0 0 0 0 0 0 1.4007 -11.5478 -3.0805 C 0 0 0 0 0 0 2.0920 -12.7801 -3.1192 C 0 0 0 0 0 0 1.4719 -13.9679 -3.5809 C 0 0 0 0 0 0 2.1102 -15.1902 -3.6359 O 0 0 0 0 0 0 3.4545 -15.2755 -3.1877 C 0 0 0 0 0 0 2.0598 -10.3126 -2.5964 C 0 0 0 0 0 0 1.4172 -9.1127 -2.6084 N 0 0 0 0 0 0 2.3609 -8.3271 -2.0919 C 0 0 0 0 0 0 3.5173 -8.9728 -1.7967 O 0 0 0 0 0 0 3.3083 -10.3155 -2.1447 N 0 0 0 0 0 0 2.2675 -6.8684 -1.8298 C 0 0 0 0 0 0 1.2518 -6.5767 -0.3557 S 0 0 0 0 0 0 1.2641 -4.8042 -0.2797 C 0 0 0 0 0 0 0.5765 -4.2808 0.7209 N 0 0 0 0 0 0 -0.0057 -1.4423 1.8273 H 0 0 0 0 0 0 0.5694 -2.9462 0.8103 C 0 0 0 0 0 0 -0.1216 -2.3798 1.8382 O 0 0 0 0 0 0 1.2509 -2.1237 -0.1087 C 0 0 0 0 0 0 1.9409 -2.8205 -1.1200 C 0 0 0 0 0 0 1.9514 -4.1522 -1.2118 N 0 0 0 0 0 0 2.6322 -2.1818 -2.0676 N 0 0 0 0 0 0 1.2320 -0.6524 -0.0041 C 0 0 0 0 0 0 0.0465 0.0706 -0.2646 C 0 0 0 0 0 0 0.0221 1.4738 -0.1531 C 0 0 0 0 0 0 1.1855 2.1712 0.2211 C 0 0 0 0 0 0 2.3723 1.4617 0.4820 C 0 0 0 0 0 0 2.3939 0.0585 0.3697 C 0 0 0 0 0 0 -2.4523 -14.8083 -4.0789 H 0 0 0 0 0 0 -1.9242 -14.4500 -5.7419 H 0 0 0 0 0 0 -2.0616 -16.1149 -5.1902 H 0 0 0 0 0 0 -1.6004 -12.6243 -4.3003 H 0 0 0 0 0 0 -0.4980 -10.6035 -3.4981 H 0 0 0 0 0 0 3.1172 -12.7914 -2.7840 H 0 0 0 0 0 0 3.8012 -16.3038 -3.2883 H 0 0 0 0 0 0 4.1150 -14.6458 -3.7853 H 0 0 0 0 0 0 3.5430 -14.9999 -2.1360 H 0 0 0 0 0 0 1.8214 -6.3796 -2.6957 H 0 0 0 0 0 0 3.2670 -6.4581 -1.6843 H 0 0 0 0 0 0 2.5728 -1.1771 -2.1444 H 0 0 0 0 0 0 3.0115 -2.6908 -2.8494 H 0 0 0 0 0 0 -0.8556 -0.4483 -0.5593 H 0 0 0 0 0 0 -0.8900 2.0163 -0.3573 H 0 0 0 0 0 0 1.1681 3.2485 0.3067 H 0 0 0 0 0 0 3.2677 1.9941 0.7698 H 0 0 0 0 0 0 3.3131 -0.4724 0.5761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02880090 > -115.327 > 0.000113386 > 1 > ZINC02880090-975 $$$$ ZINC02881332 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.9807 -6.5619 0.2824 C 0 0 0 0 0 0 2.0973 -5.8180 -0.5234 C 0 0 0 0 0 0 1.9377 -4.4356 -0.3041 C 0 0 0 0 0 0 2.6563 -3.7911 0.7260 C 0 0 0 0 0 0 3.5461 -4.5398 1.5253 C 0 0 0 0 0 0 3.7060 -5.9224 1.3061 C 0 0 0 0 0 0 2.5063 -2.2978 0.9567 C 0 0 0 0 0 0 1.2460 -1.8073 0.5153 O 0 0 0 0 0 0 0.9737 -0.4655 0.6642 C 0 0 0 0 0 0 -0.3035 -0.0284 0.2627 C 0 0 0 0 0 0 -0.6725 1.3258 0.3765 C 0 0 0 0 0 0 0.2397 2.2754 0.8829 C 0 0 0 0 0 0 1.5179 1.8395 1.3045 C 0 0 0 0 0 0 1.8839 0.4830 1.1929 C 0 0 0 0 0 0 -0.1714 3.7160 1.0034 C 0 0 0 0 0 0 -1.3292 3.9928 1.3079 O 0 0 0 0 0 0 0.8154 4.5765 0.6707 N 0 0 0 0 0 0 0.8855 5.9377 0.6948 C 0 0 0 0 0 0 -0.2545 7.0236 1.2729 S 0 0 0 0 0 0 2.0807 6.2949 0.1439 N 0 0 0 0 0 0 2.6652 7.5870 0.0462 C 0 0 0 0 0 0 3.1533 8.0069 -1.2105 C 0 0 0 0 0 0 3.7870 9.2590 -1.3417 C 0 0 0 0 0 0 3.9444 10.0844 -0.2128 C 0 0 0 0 0 0 3.4856 9.6654 1.0505 C 0 0 0 0 0 0 2.8544 8.4120 1.1812 C 0 0 0 0 0 0 4.7687 11.6634 -0.3990 S 0 0 0 0 0 0 4.1868 12.3927 -1.5323 O 0 0 0 0 0 0 4.9099 12.2835 0.9246 O 0 0 0 0 0 0 6.3362 11.2085 -0.8692 N 0 0 0 0 0 0 3.1022 -7.6224 0.1144 H 0 0 0 0 0 0 1.5411 -6.3068 -1.3102 H 0 0 0 0 0 0 1.2596 -3.8703 -0.9274 H 0 0 0 0 0 0 4.1076 -4.0560 2.3113 H 0 0 0 0 0 0 4.3851 -6.4927 1.9233 H 0 0 0 0 0 0 3.3133 -1.7957 0.4212 H 0 0 0 0 0 0 2.6270 -2.0943 2.0220 H 0 0 0 0 0 0 -1.0107 -0.7444 -0.1311 H 0 0 0 0 0 0 -1.6629 1.6372 0.0725 H 0 0 0 0 0 0 2.2233 2.5341 1.7372 H 0 0 0 0 0 0 2.8676 0.1923 1.5287 H 0 0 0 0 0 0 1.6355 4.0889 0.3619 H 0 0 0 0 0 0 2.5802 5.5839 -0.3640 H 0 0 0 0 0 0 3.0323 7.3835 -2.0846 H 0 0 0 0 0 0 4.1525 9.5999 -2.2998 H 0 0 0 0 0 0 3.6162 10.3053 1.9112 H 0 0 0 0 0 0 2.5067 8.0955 2.1546 H 0 0 0 0 0 0 6.7924 12.0282 -1.2640 H 0 0 0 0 0 0 6.8374 10.8852 -0.0452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02881332 > 8.20786 > 8.97556e-05 > 1 > ZINC02881332-976 $$$$ ZINC02881381 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.8500 4.4506 -6.4595 C 0 0 0 0 0 0 2.9768 4.4753 -5.2217 C 0 0 0 0 0 0 1.5736 4.4273 -5.3461 C 0 0 0 0 0 0 0.7642 4.4611 -4.1952 C 0 0 0 0 0 0 1.3530 4.5387 -2.9192 C 0 0 0 0 0 0 2.7581 4.5744 -2.7835 C 0 0 0 0 0 0 3.5641 4.5536 -3.9416 C 0 0 0 0 0 0 3.3521 4.6364 -1.5785 N 0 0 0 0 0 0 2.7929 4.0606 -0.0526 S 0 0 0 0 0 0 1.6796 4.9448 0.3215 O 0 0 0 0 0 0 4.0018 3.9767 0.7793 O 0 0 0 0 0 0 2.1720 2.4015 -0.4139 C 0 0 0 0 0 0 0.7745 2.2161 -0.4110 C 0 0 0 0 0 0 0.2122 0.9555 -0.7005 C 0 0 0 0 0 0 1.0684 -0.1254 -1.0094 C 0 0 0 0 0 0 2.4654 0.0524 -1.0119 C 0 0 0 0 0 0 3.0314 1.3122 -0.7178 C 0 0 0 0 0 0 4.5438 1.4554 -0.7478 C 0 0 0 0 0 0 -1.2792 0.7982 -0.7276 C 0 0 0 0 0 0 -1.9926 1.7216 -1.1125 O 0 0 0 0 0 0 -1.7254 -0.3658 -0.2270 N 0 0 0 0 0 0 -3.0591 -0.8449 -0.1297 C 0 0 0 0 0 0 -4.1158 -0.3786 -0.9465 C 0 0 0 0 0 0 -5.4099 -0.9171 -0.8148 C 0 0 0 0 0 0 -5.6689 -1.9401 0.1273 C 0 0 0 0 0 0 -4.6145 -2.4003 0.9429 C 0 0 0 0 0 0 -3.3192 -1.8653 0.8083 C 0 0 0 0 0 0 -6.9549 -2.5102 0.3316 N 0 0 0 0 0 0 -7.9962 -2.5666 -0.5162 C 0 0 0 0 0 0 -7.9868 -2.1422 -1.6681 O 0 0 0 0 0 0 -9.2533 -3.2382 0.0195 C 0 0 0 0 0 0 4.0622 5.4677 -6.7901 H 0 0 0 0 0 0 4.7972 3.9492 -6.2589 H 0 0 0 0 0 0 3.3565 3.9210 -7.2750 H 0 0 0 0 0 0 1.1113 4.3714 -6.3215 H 0 0 0 0 0 0 -0.3119 4.4330 -4.2879 H 0 0 0 0 0 0 0.7094 4.5830 -2.0530 H 0 0 0 0 0 0 4.6402 4.5907 -3.8551 H 0 0 0 0 0 0 4.3284 4.8759 -1.5682 H 0 0 0 0 0 0 0.1272 3.0540 -0.1910 H 0 0 0 0 0 0 0.6625 -1.0933 -1.2684 H 0 0 0 0 0 0 3.1028 -0.7859 -1.2552 H 0 0 0 0 0 0 4.9326 1.6016 0.2605 H 0 0 0 0 0 0 5.0203 0.5664 -1.1613 H 0 0 0 0 0 0 4.8451 2.3029 -1.3626 H 0 0 0 0 0 0 -1.0102 -0.9493 0.1735 H 0 0 0 0 0 0 -3.9584 0.3914 -1.6875 H 0 0 0 0 0 0 -6.1925 -0.5233 -1.4464 H 0 0 0 0 0 0 -4.7867 -3.1756 1.6748 H 0 0 0 0 0 0 -2.5297 -2.2424 1.4418 H 0 0 0 0 0 0 -7.0915 -2.9753 1.2139 H 0 0 0 0 0 0 -9.6071 -2.7313 0.9172 H 0 0 0 0 0 0 -10.0486 -3.2010 -0.7257 H 0 0 0 0 0 0 -9.0586 -4.2842 0.2552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02881381 > -6.35558 > 6.3745e-05 > 1 > ZINC02881381-977 $$$$ ZINC02891213 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.7617 11.4643 1.7514 C 0 0 0 0 0 0 0.0546 10.7371 2.6390 C 0 0 0 0 0 0 0.7734 9.6163 2.1788 C 0 0 0 0 0 0 0.6751 9.2190 0.8283 C 0 0 0 0 0 0 -0.1450 9.9485 -0.0575 C 0 0 0 0 0 0 -0.8604 11.0712 0.4027 C 0 0 0 0 0 0 1.4123 7.9929 0.3319 C 0 0 0 0 0 0 0.4663 6.9645 0.0726 O 0 0 0 0 0 0 0.9011 5.6752 -0.1477 C 0 0 0 0 0 0 2.2594 5.3341 -0.3272 C 0 0 0 0 0 0 2.6293 3.9919 -0.5000 C 0 0 0 0 0 0 1.6537 2.9785 -0.4974 C 0 0 0 0 0 0 2.0671 1.6412 -0.6663 C 0 0 0 0 0 0 1.1213 0.6027 -0.6747 C 0 0 0 0 0 0 -0.2419 0.9015 -0.5164 C 0 0 0 0 0 0 -0.6618 2.2349 -0.3479 C 0 0 0 0 0 0 0.2779 3.2992 -0.3326 C 0 0 0 0 0 0 -0.0952 4.6646 -0.1641 C 0 0 0 0 0 0 -1.5432 5.1249 0.0012 C 0 0 0 0 0 0 -2.9180 6.6673 1.3979 C 0 0 0 0 0 0 -2.8813 7.5637 2.6466 C 0 0 0 0 0 0 -4.1287 8.4167 2.7527 C 0 0 0 0 0 0 -4.1702 9.6832 2.1283 C 0 0 0 0 0 0 -5.3365 10.4701 2.2044 C 0 0 0 0 0 0 -6.4594 9.9881 2.9022 C 0 0 0 0 0 0 -6.4223 8.7326 3.5389 C 0 0 0 0 0 0 -5.2554 7.9455 3.4635 C 0 0 0 0 0 0 -7.9387 10.9928 2.9737 S 0 0 0 0 0 0 -8.3829 11.2895 1.6066 O 0 0 0 0 0 0 -8.8468 10.4107 3.9695 O 0 0 0 0 0 0 -7.3756 12.4514 3.6374 N 0 0 0 0 0 0 -1.3013 12.3335 2.1023 H 0 0 0 0 0 0 0.1398 11.0508 3.6704 H 0 0 0 0 0 0 1.4062 9.0736 2.8671 H 0 0 0 0 0 0 -0.2187 9.6560 -1.0957 H 0 0 0 0 0 0 -1.4757 11.6401 -0.2807 H 0 0 0 0 0 0 2.1380 7.6793 1.0845 H 0 0 0 0 0 0 1.9604 8.2423 -0.5783 H 0 0 0 0 0 0 3.0409 6.0800 -0.3380 H 0 0 0 0 0 0 3.6728 3.7425 -0.6353 H 0 0 0 0 0 0 3.1138 1.4019 -0.7936 H 0 0 0 0 0 0 1.4421 -0.4214 -0.8072 H 0 0 0 0 0 0 -0.9678 0.1002 -0.5294 H 0 0 0 0 0 0 -1.7226 2.3800 -0.2402 H 0 0 0 0 0 0 -1.7681 5.7865 -0.8378 H 0 0 0 0 0 0 -2.2822 4.3299 -0.0372 H 0 0 0 0 0 0 -3.0300 7.2961 0.5120 H 0 0 0 0 0 0 -3.7862 6.0065 1.4315 H 0 0 0 0 0 0 -2.7860 6.9645 3.5538 H 0 0 0 0 0 0 -2.0121 8.2244 2.6204 H 0 0 0 0 0 0 -3.3155 10.0628 1.5866 H 0 0 0 0 0 0 -5.3886 11.4395 1.7283 H 0 0 0 0 0 0 -7.2926 8.3806 4.0754 H 0 0 0 0 0 0 -5.2412 6.9830 3.9553 H 0 0 0 0 0 0 -8.0674 13.1726 3.4410 H 0 0 0 0 0 0 -7.2713 12.3319 4.6425 H 0 0 0 0 0 0 -1.6857 5.8627 1.2730 N 0 3 0 0 0 0 -0.8946 6.4994 1.2713 H 0 0 0 0 0 0 -1.5834 5.2221 2.0465 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC02891213 > 6.53484 > 8.46334e-05 > 1 > ZINC02891213-978 $$$$ ZINC02901480 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.2403 4.4307 1.7789 C 0 0 0 0 0 0 -6.5474 4.9325 1.6181 C 0 0 0 0 0 0 -7.1107 5.0806 0.3289 C 0 0 0 0 0 0 -6.3369 4.7125 -0.7964 C 0 0 0 0 0 0 -5.0298 4.2106 -0.6369 C 0 0 0 0 0 0 -4.4724 4.0743 0.6516 C 0 0 0 0 0 0 -3.0711 3.5171 0.8324 C 0 0 0 0 0 0 -2.2460 3.7682 -0.2982 O 0 0 0 0 0 0 -0.9476 3.3092 -0.2786 C 0 0 0 0 0 0 -0.3684 2.5895 0.7956 C 0 0 0 0 0 0 0.9715 2.1586 0.7255 C 0 0 0 0 0 0 1.7576 2.4357 -0.4130 C 0 0 0 0 0 0 1.1796 3.1535 -1.4840 C 0 0 0 0 0 0 -0.1593 3.5836 -1.4129 C 0 0 0 0 0 0 3.1536 1.9722 -0.4556 C 0 0 0 0 0 0 3.9183 2.1939 -1.4645 N 0 0 0 0 0 0 5.1842 1.7209 -1.3932 N 0 0 0 0 0 0 6.1223 1.9234 -2.3343 C 0 0 0 0 0 0 5.9128 2.5444 -3.3757 O 0 0 0 0 0 0 7.5067 1.3183 -2.0869 C 0 0 0 0 0 0 7.9878 1.7345 -0.7335 C 0 0 0 0 0 0 7.6667 1.0623 0.3821 N 0 0 0 0 0 0 8.2028 1.6463 1.5192 N 0 0 0 0 0 0 8.9249 2.7289 1.2285 C 0 0 0 0 0 0 9.0070 3.1471 -0.4732 S 0 0 0 0 0 0 9.5660 3.4842 2.1864 N 0 0 0 0 0 0 -8.4814 5.6070 0.1615 N 0 3 0 0 0 0 -8.9264 5.7140 -0.9769 O 0 0 0 0 0 0 -9.1116 5.9114 1.1695 O 0 5 0 0 0 0 -4.8284 4.3227 2.7721 H 0 0 0 0 0 0 -7.1219 5.2052 2.4920 H 0 0 0 0 0 0 -6.7467 4.8146 -1.7912 H 0 0 0 0 0 0 -4.4536 3.9322 -1.5082 H 0 0 0 0 0 0 -3.1572 2.4431 1.0040 H 0 0 0 0 0 0 -2.6255 3.9687 1.7203 H 0 0 0 0 0 0 -0.9296 2.3537 1.6864 H 0 0 0 0 0 0 1.3917 1.6115 1.5570 H 0 0 0 0 0 0 1.7594 3.3799 -2.3681 H 0 0 0 0 0 0 -0.5875 4.1319 -2.2394 H 0 0 0 0 0 0 3.5323 1.4247 0.4095 H 0 0 0 0 0 0 5.4317 1.2237 -0.5469 H 0 0 0 0 0 0 7.4550 0.2313 -2.1474 H 0 0 0 0 0 0 8.2080 1.6625 -2.8472 H 0 0 0 0 0 0 9.3555 3.3062 3.1564 H 0 0 0 0 0 0 9.9192 4.3998 1.9562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02901480 > 11.059 > 8.42762e-05 > 1 > ZINC02901480-979 $$$$ ZINC02903420 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.7627 -2.8760 10.9117 C 0 0 0 0 0 0 -3.6956 -2.1133 10.1544 C 0 0 0 0 0 0 -2.8103 -2.7977 9.2975 C 0 0 0 0 0 0 -1.8217 -2.0884 8.5893 C 0 0 0 0 0 0 -1.7065 -0.6896 8.7326 C 0 0 0 0 0 0 -2.6025 -0.0060 9.5830 C 0 0 0 0 0 0 -3.5908 -0.7146 10.2928 C 0 0 0 0 0 0 -0.7565 -0.0112 8.0587 N 0 0 0 0 0 0 -1.1682 0.9911 7.0764 C 0 0 0 0 0 0 -0.9428 0.5781 5.6202 C 0 0 0 0 0 0 -1.8951 0.2515 4.9105 O 0 0 0 0 0 0 0.3114 0.6018 5.1523 N 0 0 0 0 0 0 0.5995 0.1959 3.8503 N 0 0 0 0 0 0 0.6059 1.0964 2.7978 C 0 0 0 0 0 0 0.8370 2.4140 2.9463 C 0 0 0 0 0 0 0.3676 0.4921 1.4743 C 0 0 0 0 0 0 1.2480 0.7947 0.4116 C 0 0 0 0 0 0 1.0596 0.2312 -0.8651 C 0 0 0 0 0 0 -0.0191 -0.6423 -1.0936 C 0 0 0 0 0 0 -0.9091 -0.9444 -0.0464 C 0 0 0 0 0 0 -0.7279 -0.3788 1.2306 C 0 0 0 0 0 0 -1.6373 -0.6922 2.2036 O 0 0 0 0 0 0 0.9453 -0.3377 8.1883 S 0 0 0 0 0 0 1.1633 -1.6065 7.4799 O 0 0 0 0 0 0 1.6197 0.8938 7.7460 O 0 0 0 0 0 0 1.1978 -0.5632 9.9481 C 0 0 0 0 0 0 1.4104 0.5622 10.7679 C 0 0 0 0 0 0 1.5905 0.3895 12.1554 C 0 0 0 0 0 0 1.5546 -0.9048 12.7140 C 0 0 0 0 0 0 1.3397 -2.0281 11.8892 C 0 0 0 0 0 0 1.1609 -1.8582 10.5015 C 0 0 0 0 0 0 -4.4304 -3.8893 11.1390 H 0 0 0 0 0 0 -5.0017 -2.3818 11.8539 H 0 0 0 0 0 0 -5.6736 -2.9390 10.3158 H 0 0 0 0 0 0 -2.8880 -3.8681 9.1727 H 0 0 0 0 0 0 -1.1586 -2.6260 7.9263 H 0 0 0 0 0 0 -2.5303 1.0648 9.7041 H 0 0 0 0 0 0 -4.2681 -0.1789 10.9420 H 0 0 0 0 0 0 -0.6417 1.9267 7.2647 H 0 0 0 0 0 0 -2.2276 1.2265 7.1849 H 0 0 0 0 0 0 1.1056 0.8136 5.7484 H 0 0 0 0 0 0 0.3322 -0.7579 3.6242 H 0 0 0 0 0 0 1.0282 2.8541 3.9133 H 0 0 0 0 0 0 0.8367 3.0786 2.0945 H 0 0 0 0 0 0 2.0851 1.4558 0.5801 H 0 0 0 0 0 0 1.7445 0.4669 -1.6667 H 0 0 0 0 0 0 -0.1679 -1.0785 -2.0704 H 0 0 0 0 0 0 -1.7423 -1.6089 -0.2230 H 0 0 0 0 0 0 -1.6107 -0.1439 2.9868 H 0 0 0 0 0 0 1.4339 1.5480 10.3265 H 0 0 0 0 0 0 1.7556 1.2482 12.7903 H 0 0 0 0 0 0 1.6919 -1.0366 13.7782 H 0 0 0 0 0 0 1.3106 -3.0189 12.3198 H 0 0 0 0 0 0 0.9907 -2.7100 9.8587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02903420 > -18.8145 > 0.000129473 > 1 > ZINC02903420-980 $$$$ ZINC02903572 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.0845 2.5119 3.3861 C 0 0 0 0 0 0 -0.8389 1.6564 3.5494 C 0 0 0 0 0 0 -0.3813 1.3436 4.8472 C 0 0 0 0 0 0 0.7695 0.5533 5.0256 C 0 0 0 0 0 0 1.4694 0.0712 3.9045 C 0 0 0 0 0 0 1.0185 0.3794 2.6070 C 0 0 0 0 0 0 -0.1356 1.1719 2.4202 C 0 0 0 0 0 0 -0.5750 1.4723 1.1848 N 0 0 0 0 0 0 -0.0295 1.0960 -0.1075 C 0 0 0 0 0 0 -0.8605 1.6655 -1.2588 C 0 0 0 0 0 0 -1.8563 2.3497 -1.0114 O 0 0 0 0 0 0 -0.4443 1.3781 -2.4995 N 0 0 0 0 0 0 -1.0705 1.8069 -3.6234 N 0 0 0 0 0 0 -0.5644 1.4580 -4.7504 C 0 0 0 0 0 0 -1.2009 1.8937 -5.9665 C 0 0 0 0 0 0 -0.6947 1.5448 -7.0935 N 0 0 0 0 0 0 -1.3210 1.9736 -8.2174 N 0 0 0 0 0 0 -0.9047 1.6862 -9.4581 C 0 0 0 0 0 0 0.0910 1.0019 -9.7055 O 0 0 0 0 0 0 -1.7357 2.2556 -10.6094 C 0 0 0 0 0 0 -1.1902 1.8793 -11.9018 N 0 0 0 0 0 0 -1.6296 2.1797 -13.1372 C 0 0 0 0 0 0 -2.7838 2.9722 -13.3239 C 0 0 0 0 0 0 -3.2347 3.2804 -14.6215 C 0 0 0 0 0 0 -2.5348 2.7983 -15.7426 C 0 0 0 0 0 0 -1.3839 2.0080 -15.5642 C 0 0 0 0 0 0 -0.9263 1.6952 -14.2663 C 0 0 0 0 0 0 0.3193 0.8398 -14.1030 C 0 0 0 0 0 0 -2.8512 1.9638 2.8376 H 0 0 0 0 0 0 -2.5021 2.7999 4.3508 H 0 0 0 0 0 0 -1.8487 3.4231 2.8357 H 0 0 0 0 0 0 -0.9117 1.7090 5.7144 H 0 0 0 0 0 0 1.1145 0.3175 6.0221 H 0 0 0 0 0 0 2.3528 -0.5355 4.0383 H 0 0 0 0 0 0 1.5700 -0.0004 1.7609 H 0 0 0 0 0 0 -1.4082 2.0445 1.0835 H 0 0 0 0 0 0 -0.0056 0.0085 -0.1881 H 0 0 0 0 0 0 0.9940 1.4638 -0.1899 H 0 0 0 0 0 0 0.3800 0.8117 -2.6290 H 0 0 0 0 0 0 0.3329 0.8415 -4.8299 H 0 0 0 0 0 0 -2.0982 2.5102 -5.8871 H 0 0 0 0 0 0 -2.1453 2.5400 -8.0879 H 0 0 0 0 0 0 -2.7593 1.8879 -10.5271 H 0 0 0 0 0 0 -1.7596 3.3431 -10.5289 H 0 0 0 0 0 0 -0.3570 1.3072 -11.8004 H 0 0 0 0 0 0 -3.3352 3.3520 -12.4778 H 0 0 0 0 0 0 -4.1181 3.8870 -14.7552 H 0 0 0 0 0 0 -2.8798 3.0341 -16.7390 H 0 0 0 0 0 0 -0.8535 1.6427 -16.4313 H 0 0 0 0 0 0 0.0836 -0.0715 -13.5526 H 0 0 0 0 0 0 0.7369 0.5518 -15.0677 H 0 0 0 0 0 0 1.0860 1.3879 -13.5545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02903572 > -8.06142 > 9.89867e-05 > 1 > ZINC02903572-981 $$$$ ZINC02907934 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.4680 0.7882 -4.7811 C 0 0 0 0 0 0 0.9372 -0.0976 -3.8239 C 0 0 0 0 0 0 0.3943 0.4034 -2.6248 C 0 0 0 0 0 0 0.3758 1.7921 -2.3762 C 0 0 0 0 0 0 0.9137 2.6759 -3.3386 C 0 0 0 0 0 0 1.4564 2.1750 -4.5381 C 0 0 0 0 0 0 -0.2075 2.3062 -1.0673 C 0 0 1 0 0 0 -0.9571 1.5803 -0.7478 H 0 0 0 0 0 0 0.8744 2.3996 0.0157 C 0 0 0 0 0 0 0.2352 2.8261 1.2589 N 0 0 2 0 0 0 -0.2792 1.6020 2.3381 S 0 0 0 0 0 0 -1.0778 2.2698 3.3733 O 0 0 0 0 0 0 -0.8441 0.5164 1.5234 O 0 0 0 0 0 0 1.2588 1.0417 3.0657 C 0 0 0 0 0 0 1.6131 -0.3204 3.0057 C 0 0 0 0 0 0 2.8365 -0.7467 3.5619 C 0 0 0 0 0 0 3.6979 0.1896 4.1701 C 0 0 0 0 0 0 3.3405 1.5527 4.2235 C 0 0 0 0 0 0 2.1178 1.9811 3.6678 C 0 0 0 0 0 0 -0.8759 3.6003 -1.1766 N 0 0 0 0 0 0 -1.9852 3.8951 -1.8799 C 0 0 0 0 0 0 -2.7778 2.8907 -2.4838 C 0 0 0 0 0 0 -3.9297 3.2388 -3.2168 C 0 0 0 0 0 0 -4.2909 4.5931 -3.3432 C 0 0 0 0 0 0 -3.5109 5.6000 -2.7461 C 0 0 0 0 0 0 -2.3598 5.2495 -2.0128 C 0 0 0 0 0 0 -5.7379 5.0590 -4.2894 S 0 0 0 0 0 0 -6.3165 3.8540 -4.8973 O 0 0 0 0 0 0 -6.5569 5.9924 -3.5062 O 0 0 0 0 0 0 -5.0703 5.9545 -5.5691 N 0 0 0 0 0 0 1.8835 0.4038 -5.7014 H 0 0 0 0 0 0 0.9459 -1.1621 -4.0095 H 0 0 0 0 0 0 -0.0110 -0.2825 -1.8940 H 0 0 0 0 0 0 0.9068 3.7414 -3.1623 H 0 0 0 0 0 0 1.8628 2.8553 -5.2725 H 0 0 0 0 0 0 1.3682 1.4363 0.1565 H 0 0 0 0 0 0 1.6473 3.1161 -0.2638 H 0 0 0 0 0 0 -0.6013 3.3550 1.0054 H 0 0 0 0 0 0 0.9452 -1.0282 2.5362 H 0 0 0 0 0 0 3.1129 -1.7907 3.5225 H 0 0 0 0 0 0 4.6350 -0.1387 4.5976 H 0 0 0 0 0 0 4.0019 2.2685 4.6904 H 0 0 0 0 0 0 1.8269 3.0213 3.6982 H 0 0 0 0 0 0 -0.3144 4.3823 -0.8727 H 0 0 0 0 0 0 -2.5157 1.8464 -2.3999 H 0 0 0 0 0 0 -4.5351 2.4736 -3.6802 H 0 0 0 0 0 0 -3.8066 6.6332 -2.8558 H 0 0 0 0 0 0 -1.7723 6.0329 -1.5568 H 0 0 0 0 0 0 -4.6380 5.3073 -6.2242 H 0 0 0 0 0 0 -5.8252 6.4669 -6.0195 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02907934 > 7_S_20_9_4_8 > -49.943 > 8.27434e-05 > 1 > 7_S_20_9_4_8 > 10_R_11_9_38 > 7_S_20_9_4_8 > 10_R_11_9_38 > ZINC02907934-982 $$$$ ZINC02907970 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.8572 9.1472 -5.3115 C 0 0 0 0 0 0 -3.2568 7.8464 -4.7962 C 0 0 0 0 0 0 -3.2330 6.8651 -5.5332 O 0 0 0 0 0 0 -2.7733 7.8830 -3.5424 N 0 0 0 0 0 0 -2.1617 6.8500 -2.7798 C 0 0 0 0 0 0 -2.2744 5.4723 -3.0843 C 0 0 0 0 0 0 -1.6501 4.5097 -2.2686 C 0 0 0 0 0 0 -0.9110 4.9025 -1.1365 C 0 0 0 0 0 0 -0.8090 6.2742 -0.8215 C 0 0 0 0 0 0 -1.4316 7.2380 -1.6367 C 0 0 0 0 0 0 -0.3307 3.9483 -0.3864 N 0 0 0 0 0 0 0.5572 4.0866 0.7592 C 0 0 1 0 0 0 0.0114 4.6620 1.5091 H 0 0 0 0 0 0 0.8611 2.6993 1.3472 C 0 0 0 0 0 0 -0.3933 1.9810 1.5937 N 0 0 2 0 0 0 -0.8064 0.6958 0.5424 S 0 0 0 0 0 0 -2.1493 0.2520 0.9342 O 0 0 0 0 0 0 -0.5292 1.1577 -0.8261 O 0 0 0 0 0 0 0.3751 -0.5764 0.9834 C 0 0 0 0 0 0 1.2365 -1.1112 0.0050 C 0 0 0 0 0 0 2.1765 -2.0970 0.3699 C 0 0 0 0 0 0 2.2525 -2.5391 1.7067 C 0 0 0 0 0 0 1.3905 -1.9974 2.6820 C 0 0 0 0 0 0 0.4496 -1.0113 2.3208 C 0 0 0 0 0 0 3.4042 -3.7425 2.1502 Cl 0 0 0 0 0 0 1.8502 4.8384 0.4713 C 0 0 0 0 0 0 2.4975 4.7191 -0.7787 C 0 0 0 0 0 0 3.6980 5.4124 -1.0268 C 0 0 0 0 0 0 4.2617 6.2254 -0.0249 C 0 0 0 0 0 0 3.6240 6.3447 1.2248 C 0 0 0 0 0 0 2.4224 5.6523 1.4722 C 0 0 0 0 0 0 -3.1022 9.9325 -5.3416 H 0 0 0 0 0 0 -4.2447 9.0109 -6.3218 H 0 0 0 0 0 0 -4.6803 9.4697 -4.6740 H 0 0 0 0 0 0 -2.8130 8.7840 -3.0955 H 0 0 0 0 0 0 -2.8397 5.1247 -3.9355 H 0 0 0 0 0 0 -1.7481 3.4641 -2.5237 H 0 0 0 0 0 0 -0.2485 6.6052 0.0394 H 0 0 0 0 0 0 -1.3320 8.2808 -1.3754 H 0 0 0 0 0 0 -0.4255 2.9891 -0.7246 H 0 0 0 0 0 0 1.4047 2.8017 2.2871 H 0 0 0 0 0 0 1.5018 2.1251 0.6753 H 0 0 0 0 0 0 -1.1651 2.6479 1.5605 H 0 0 0 0 0 0 1.1716 -0.7646 -1.0164 H 0 0 0 0 0 0 2.8400 -2.5149 -0.3734 H 0 0 0 0 0 0 1.4526 -2.3390 3.7050 H 0 0 0 0 0 0 -0.2180 -0.5841 3.0553 H 0 0 0 0 0 0 2.0677 4.1001 -1.5535 H 0 0 0 0 0 0 4.1840 5.3210 -1.9874 H 0 0 0 0 0 0 5.1824 6.7575 -0.2160 H 0 0 0 0 0 0 4.0572 6.9683 1.9935 H 0 0 0 0 0 0 1.9408 5.7495 2.4344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02907970 > 12_R_11_14_26_13 > -41.6014 > 6.87913e-05 > 1 > 12_R_11_14_26_13 > 15_R_16_14_43 > 12_R_11_14_26_13 > 15_R_16_14_43 > ZINC02907970-983 $$$$ ZINC02907972 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.9252 2.2497 8.7869 C 0 0 0 0 0 0 4.4521 3.0152 7.5588 C 0 0 0 0 0 0 3.9361 4.1198 7.7035 O 0 0 0 0 0 0 4.6286 2.3949 6.3795 N 0 0 0 0 0 0 4.3015 2.8404 5.0693 C 0 0 0 0 0 0 4.0699 4.1954 4.7334 C 0 0 0 0 0 0 3.7672 4.5589 3.4076 C 0 0 0 0 0 0 3.6971 3.5817 2.3957 C 0 0 0 0 0 0 3.9414 2.2311 2.7255 C 0 0 0 0 0 0 4.2436 1.8663 4.0509 C 0 0 0 0 0 0 3.4024 3.9704 1.1404 N 0 0 0 0 0 0 3.1149 3.1211 -0.0123 C 0 0 2 0 0 0 3.9380 2.4104 -0.1026 H 0 0 0 0 0 0 3.0848 3.9962 -1.2716 C 0 0 0 0 0 0 4.3645 4.6961 -1.3647 N 0 0 2 0 0 0 5.5992 3.9599 -2.2918 S 0 0 0 0 0 0 6.8295 4.7155 -2.0264 O 0 0 0 0 0 0 5.5256 2.5123 -2.0464 O 0 0 0 0 0 0 5.0769 4.2866 -3.9741 C 0 0 0 0 0 0 4.9219 3.2227 -4.8848 C 0 0 0 0 0 0 4.4897 3.4902 -6.2003 C 0 0 0 0 0 0 4.2120 4.8146 -6.5960 C 0 0 0 0 0 0 4.3647 5.8747 -5.6791 C 0 0 0 0 0 0 4.7966 5.6109 -4.3631 C 0 0 0 0 0 0 3.6816 5.1382 -8.2039 Cl 0 0 0 0 0 0 1.8386 2.2998 0.1107 C 0 0 0 0 0 0 0.7253 2.7715 0.8423 C 0 0 0 0 0 0 -0.4468 1.9954 0.9310 C 0 0 0 0 0 0 -0.5153 0.7457 0.2861 C 0 0 0 0 0 0 0.5892 0.2720 -0.4474 C 0 0 0 0 0 0 1.7616 1.0476 -0.5350 C 0 0 0 0 0 0 5.9892 2.0250 8.7133 H 0 0 0 0 0 0 4.7661 2.8436 9.6877 H 0 0 0 0 0 0 4.3718 1.3170 8.8941 H 0 0 0 0 0 0 5.0075 1.4639 6.4376 H 0 0 0 0 0 0 4.1257 4.9783 5.4744 H 0 0 0 0 0 0 3.5937 5.6007 3.1828 H 0 0 0 0 0 0 3.8954 1.4574 1.9741 H 0 0 0 0 0 0 4.4223 0.8251 4.2741 H 0 0 0 0 0 0 3.1066 4.9297 1.0343 H 0 0 0 0 0 0 2.9197 3.3899 -2.1642 H 0 0 0 0 0 0 2.2723 4.7217 -1.2231 H 0 0 0 0 0 0 4.7281 4.7821 -0.4131 H 0 0 0 0 0 0 5.1361 2.2113 -4.5708 H 0 0 0 0 0 0 4.3703 2.6815 -6.9067 H 0 0 0 0 0 0 4.1503 6.8879 -5.9867 H 0 0 0 0 0 0 4.9178 6.4108 -3.6469 H 0 0 0 0 0 0 0.7682 3.7266 1.3448 H 0 0 0 0 0 0 -1.2926 2.3588 1.4967 H 0 0 0 0 0 0 -1.4143 0.1504 0.3554 H 0 0 0 0 0 0 0.5375 -0.6872 -0.9421 H 0 0 0 0 0 0 2.6061 0.6777 -1.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02907972 > 12_S_11_14_26_13 > -40.492 > 5.41948e-05 > 1 > 12_S_11_14_26_13 > 15_R_16_14_43 > 12_S_11_14_26_13 > 15_R_16_14_43 > ZINC02907972-984 $$$$ ZINC02912521 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.4609 5.0675 -3.2122 C 0 0 0 0 0 0 3.4073 4.6445 -3.9351 C 0 0 0 0 0 0 3.1614 5.1246 -5.3073 C 0 0 0 0 0 0 4.2239 5.1196 -6.2384 C 0 0 0 0 0 0 4.0275 5.5620 -7.5607 C 0 0 0 0 0 0 2.7606 6.0195 -7.9660 C 0 0 0 0 0 0 1.6961 6.0389 -7.0459 C 0 0 0 0 0 0 1.8892 5.6028 -5.7208 C 0 0 0 0 0 0 0.8233 5.6650 -4.8653 O 0 0 0 0 0 0 2.4882 3.7143 -3.4783 N 0 0 0 0 0 0 2.2555 3.5307 -2.1164 N 0 0 0 0 0 0 1.3032 4.2241 -1.4802 C 0 0 0 0 0 0 0.6340 5.0854 -2.0524 O 0 0 0 0 0 0 1.0760 3.9268 0.0037 C 0 0 0 0 0 0 0.3653 2.6755 0.2657 N 0 0 0 0 0 0 -0.9118 2.7306 0.6932 C 0 0 0 0 0 0 -1.2243 3.3424 1.9273 C 0 0 0 0 0 0 -2.5579 3.3961 2.3770 C 0 0 0 0 0 0 -3.5890 2.8443 1.5931 C 0 0 0 0 0 0 -3.2850 2.2414 0.3577 C 0 0 0 0 0 0 -1.9515 2.1866 -0.0912 C 0 0 0 0 0 0 1.1959 1.2001 -0.1262 S 0 0 0 0 0 0 0.6111 0.7374 -1.3923 O 0 0 0 0 0 0 2.6305 1.5167 -0.0339 O 0 0 0 0 0 0 0.7374 0.0923 1.2055 C 0 0 0 0 0 0 1.4629 0.1216 2.4125 C 0 0 0 0 0 0 1.0928 -0.7354 3.4688 C 0 0 0 0 0 0 0.0003 -1.6132 3.3131 C 0 0 0 0 0 0 -0.7238 -1.6376 2.1033 C 0 0 0 0 0 0 -0.3549 -0.7827 1.0452 C 0 0 0 0 0 0 5.1553 5.7924 -3.6120 H 0 0 0 0 0 0 4.6506 4.7036 -2.2137 H 0 0 0 0 0 0 5.1975 4.7601 -5.9395 H 0 0 0 0 0 0 4.8479 5.5466 -8.2636 H 0 0 0 0 0 0 2.6036 6.3588 -8.9794 H 0 0 0 0 0 0 0.7248 6.3975 -7.3541 H 0 0 0 0 0 0 1.0312 5.5617 -3.9376 H 0 0 0 0 0 0 1.6911 3.5361 -4.0826 H 0 0 0 0 0 0 2.7683 2.7795 -1.6652 H 0 0 0 0 0 0 0.5339 4.7749 0.4235 H 0 0 0 0 0 0 2.0388 3.9156 0.5144 H 0 0 0 0 0 0 -0.4418 3.7646 2.5407 H 0 0 0 0 0 0 -2.7900 3.8622 3.3236 H 0 0 0 0 0 0 -4.6131 2.8884 1.9359 H 0 0 0 0 0 0 -4.0749 1.8258 -0.2511 H 0 0 0 0 0 0 -1.7340 1.7332 -1.0480 H 0 0 0 0 0 0 2.2969 0.8002 2.5182 H 0 0 0 0 0 0 1.6459 -0.7196 4.3972 H 0 0 0 0 0 0 -0.2834 -2.2698 4.1237 H 0 0 0 0 0 0 -1.5616 -2.3102 1.9870 H 0 0 0 0 0 0 -0.9038 -0.7884 0.1144 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02912521 > -16.5514 > 8.66506e-05 > 1 > ZINC02912521-985 $$$$ ZINC02935817 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 13.5992 -8.1803 -1.5367 C 0 0 0 0 0 0 12.5403 -9.0891 -1.3539 C 0 0 0 0 0 0 11.2529 -8.6165 -1.0323 C 0 0 0 0 0 0 11.0101 -7.2299 -0.8922 C 0 0 0 0 0 0 12.0820 -6.3251 -1.0747 C 0 0 0 0 0 0 13.3697 -6.7988 -1.3957 C 0 0 0 0 0 0 9.7099 -6.7550 -0.5724 N 0 0 0 0 0 0 9.1960 -5.4820 -0.7106 C 0 0 0 0 0 0 7.9008 -5.4872 -0.2729 C 0 0 0 0 0 0 7.6837 -6.8507 0.1123 C 0 0 0 0 0 0 8.7735 -7.5851 -0.0667 N 0 0 0 0 0 0 6.4940 -7.5200 0.6538 C 0 0 0 0 0 0 6.5982 -8.3071 1.8202 C 0 0 0 0 0 0 5.4622 -8.9450 2.3577 C 0 0 0 0 0 0 4.1988 -8.8107 1.7364 C 0 0 0 0 0 0 4.1006 -8.0308 0.5613 C 0 0 0 0 0 0 5.2384 -7.3985 0.0222 C 0 0 0 0 0 0 3.0068 -9.4761 2.3015 N 0 3 0 0 0 0 1.9481 -9.3942 1.6863 O 0 0 0 0 0 0 3.1322 -10.0908 3.3567 O 0 5 0 0 0 0 7.0235 -4.3129 -0.2319 C 0 0 0 0 0 0 5.8289 -4.3717 0.2298 N 0 0 0 0 0 0 5.0922 -3.2373 0.2249 N 0 0 0 0 0 0 3.8018 -3.1773 0.5877 C 0 0 0 0 0 0 3.1567 -4.1610 0.9450 O 0 0 0 0 0 0 3.1243 -1.8078 0.5431 C 0 0 0 0 0 0 4.1193 -0.4766 -0.2196 S 0 0 0 0 0 0 2.9642 0.8401 -0.0678 C 0 0 0 0 0 0 3.2138 2.0532 -0.5559 N 0 0 0 0 0 0 4.0451 2.3491 -1.0464 H 0 0 0 0 0 0 2.1661 2.8672 -0.3001 N 0 0 0 0 0 0 1.3334 2.0537 0.3471 C 0 0 0 0 0 0 1.7784 0.7731 0.5234 N 0 0 0 0 0 0 14.5871 -8.5439 -1.7816 H 0 0 0 0 0 0 12.7128 -10.1506 -1.4587 H 0 0 0 0 0 0 10.4491 -9.3260 -0.8957 H 0 0 0 0 0 0 11.9369 -5.2623 -0.9606 H 0 0 0 0 0 0 14.1843 -6.1019 -1.5305 H 0 0 0 0 0 0 9.7884 -4.6716 -1.1059 H 0 0 0 0 0 0 7.5580 -8.4174 2.3046 H 0 0 0 0 0 0 5.5630 -9.5395 3.2541 H 0 0 0 0 0 0 3.1451 -7.9064 0.0723 H 0 0 0 0 0 0 5.1397 -6.8019 -0.8728 H 0 0 0 0 0 0 7.4213 -3.3700 -0.6103 H 0 0 0 0 0 0 5.5469 -2.3894 -0.0817 H 0 0 0 0 0 0 2.8669 -1.5251 1.5642 H 0 0 0 0 0 0 2.1863 -1.9108 -0.0037 H 0 0 0 0 0 0 0.3722 2.3939 0.7054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02935817 > 7.67701 > 0.000134509 > 1 > ZINC02935817-986 $$$$ ZINC02952249 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -8.2440 4.2144 10.0205 C 0 0 0 0 0 0 -8.4492 3.9405 11.3867 C 0 0 0 0 0 0 -7.8131 2.8349 11.9814 C 0 0 0 0 0 0 -6.9788 2.0164 11.2004 C 0 0 0 0 0 0 -6.7528 2.2671 9.8153 C 0 0 0 0 0 0 -7.4050 3.3859 9.2462 C 0 0 0 0 0 0 -5.8598 1.2548 9.3156 C 0 0 0 0 0 0 -5.5670 0.4341 10.3754 C 0 0 0 0 0 0 -6.2375 0.8920 11.4978 N 0 0 0 0 0 0 -6.1767 0.4525 12.4041 H 0 0 0 0 0 0 -5.3422 1.1190 7.9174 C 0 0 0 0 0 0 -4.1450 2.0436 7.6579 C 0 0 0 0 0 0 -3.6688 1.9021 6.2897 N 0 0 0 0 0 0 -2.5708 2.4994 5.8141 C 0 0 0 0 0 0 -1.8684 3.2493 6.4882 O 0 0 0 0 0 0 -2.2859 2.2561 4.3604 C 0 0 0 0 0 0 -1.6942 3.2746 3.5826 C 0 0 0 0 0 0 -1.4089 3.0598 2.2203 C 0 0 0 0 0 0 -1.7028 1.8177 1.6216 C 0 0 0 0 0 0 -2.2775 0.7906 2.3977 C 0 0 0 0 0 0 -2.5638 1.0057 3.7600 C 0 0 0 0 0 0 -1.3739 1.5777 0.1547 C 0 0 0 0 0 0 0.0091 1.0985 -0.0548 N 0 0 0 0 0 0 0.9879 2.0338 -0.2284 C 0 0 0 0 0 0 0.7724 3.2474 -0.3125 O 0 0 0 0 0 0 2.4012 1.5330 -0.3375 C 0 0 0 0 0 0 3.4935 2.4062 -0.5332 C 0 0 0 0 0 0 4.8007 1.8862 -0.6267 C 0 0 0 0 0 0 5.0176 0.4968 -0.5246 C 0 0 0 0 0 0 3.9297 -0.3770 -0.3287 C 0 0 0 0 0 0 2.6267 0.1514 -0.2366 C 0 0 0 0 0 0 1.5119 -0.6822 -0.0416 N 0 0 0 0 0 0 1.6575 -1.6769 0.0424 H 0 0 0 0 0 0 0.2424 -0.2464 0.0555 C 0 0 0 0 0 0 -0.6477 -1.0780 0.2267 O 0 0 0 0 0 0 -8.7311 5.0650 9.5640 H 0 0 0 0 0 0 -9.0925 4.5792 11.9760 H 0 0 0 0 0 0 -7.9656 2.6215 13.0281 H 0 0 0 0 0 0 -7.2533 3.6067 8.2008 H 0 0 0 0 0 0 -4.9311 -0.4402 10.4185 H 0 0 0 0 0 0 -6.1418 1.3458 7.2110 H 0 0 0 0 0 0 -5.0556 0.0840 7.7271 H 0 0 0 0 0 0 -3.3343 1.8127 8.3519 H 0 0 0 0 0 0 -4.4231 3.0846 7.8333 H 0 0 0 0 0 0 -4.2121 1.3562 5.6413 H 0 0 0 0 0 0 -1.4582 4.2276 4.0359 H 0 0 0 0 0 0 -0.9576 3.8524 1.6396 H 0 0 0 0 0 0 -2.4896 -0.1715 1.9521 H 0 0 0 0 0 0 -2.9835 0.1968 4.3396 H 0 0 0 0 0 0 -1.5678 2.4964 -0.4023 H 0 0 0 0 0 0 -2.0977 0.8731 -0.2596 H 0 0 0 0 0 0 3.3293 3.4724 -0.6097 H 0 0 0 0 0 0 5.6372 2.5545 -0.7754 H 0 0 0 0 0 0 6.0207 0.1017 -0.5956 H 0 0 0 0 0 0 4.1047 -1.4405 -0.2504 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 M END > ZINC02952249 > -13.7454 > 0.000109035 > 1 > ZINC02952249-987 $$$$ ZINC02956620 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.6261 10.1504 0.1658 C 0 0 0 0 0 0 -2.7129 8.6281 0.1516 C 0 0 0 0 0 0 -3.5807 8.0956 -0.5373 O 0 0 0 0 0 0 -1.7319 7.8696 0.9792 C 0 0 0 0 0 0 -0.8384 8.5207 1.8625 C 0 0 0 0 0 0 0.0609 7.7710 2.6439 C 0 0 0 0 0 0 0.0803 6.3676 2.5488 C 0 0 0 0 0 0 -0.7912 5.7014 1.6632 C 0 0 0 0 0 0 -1.7044 6.4588 0.8916 C 0 0 0 0 0 0 -0.7362 4.2826 1.6315 N 0 0 0 0 0 0 -1.0485 3.4571 0.6172 C 0 0 0 0 0 0 -1.4316 3.8286 -0.4889 O 0 0 0 0 0 0 -0.8872 1.9630 0.8831 C 0 0 0 0 0 0 -0.0154 1.2694 -0.1851 C 0 0 2 0 0 0 -0.3665 1.4989 -1.1923 H 0 0 0 0 0 0 0.0081 -0.2318 -0.0104 C 0 0 0 0 0 0 1.0761 -0.8660 0.1942 N 0 0 0 0 0 0 2.2098 0.0148 0.2150 C 0 0 0 0 0 0 3.4098 -0.3654 0.4043 N 0 0 0 0 0 0 4.4048 0.6566 0.3989 N 0 0 0 0 0 0 5.5769 0.1860 0.3150 C 0 0 0 0 0 0 6.7613 1.0519 0.2879 C 0 0 0 0 0 0 8.0114 0.5592 0.2039 C 0 0 0 0 0 0 9.2566 1.3461 0.1691 C 0 0 0 0 0 0 9.2632 2.7603 0.2088 C 0 0 0 0 0 0 10.4786 3.4720 0.1743 C 0 0 0 0 0 0 11.7010 2.7791 0.1003 C 0 0 0 0 0 0 11.7058 1.3726 0.0608 C 0 0 0 0 0 0 10.4899 0.6625 0.0952 C 0 0 0 0 0 0 1.7193 1.7296 -0.0482 S 0 0 0 0 0 0 -1.1937 -0.8801 -0.0789 O 0 0 0 0 0 0 -1.6268 10.4767 -0.1205 H 0 0 0 0 0 0 -3.3402 10.5714 -0.5418 H 0 0 0 0 0 0 -2.8587 10.5344 1.1583 H 0 0 0 0 0 0 -0.8317 9.5962 1.9610 H 0 0 0 0 0 0 0.7379 8.2740 3.3193 H 0 0 0 0 0 0 0.7793 5.8103 3.1555 H 0 0 0 0 0 0 -2.3990 5.9653 0.2255 H 0 0 0 0 0 0 -0.3434 3.8447 2.4488 H 0 0 0 0 0 0 -1.8906 1.5353 0.8776 H 0 0 0 0 0 0 -0.4810 1.7845 1.8792 H 0 0 0 0 0 0 5.7824 -0.8882 0.2572 H 0 0 0 0 0 0 6.5523 2.1088 0.3401 H 0 0 0 0 0 0 8.1373 -0.5137 0.1555 H 0 0 0 0 0 0 8.3431 3.3211 0.2647 H 0 0 0 0 0 0 10.4717 4.5519 0.2043 H 0 0 0 0 0 0 12.6330 3.3253 0.0736 H 0 0 0 0 0 0 12.6424 0.8371 0.0039 H 0 0 0 0 0 0 10.5118 -0.4173 0.0641 H 0 0 0 0 0 0 -0.9576 -1.7894 0.0284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02956620 > 14_R_30_16_13_15 > -11.3986 > 9.95601e-05 > 1 > 14_R_30_16_13_15 > 14_R_30_16_13_15 > ZINC02956620-988 $$$$ ZINC02957275 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.2812 7.1240 5.0927 C 0 0 0 0 0 0 0.9853 6.7670 3.7499 O 0 0 0 0 0 0 0.8450 7.7804 2.8210 C 0 0 0 0 0 0 0.9665 9.1582 3.1312 C 0 0 0 0 0 0 0.8075 10.1323 2.1279 C 0 0 0 0 0 0 0.5241 9.7427 0.8071 C 0 0 0 0 0 0 0.4011 8.3786 0.4864 C 0 0 0 0 0 0 0.5645 7.3935 1.4904 C 0 0 0 0 0 0 0.4569 5.9948 1.2691 N 0 0 0 0 0 0 0.3079 5.2989 0.1302 C 0 0 0 0 0 0 0.2103 5.7955 -0.9891 O 0 0 0 0 0 0 0.2583 3.7798 0.2755 C 0 0 0 0 0 0 1.1261 3.0534 -0.7751 C 0 0 2 0 0 0 0.8791 3.3856 -1.7845 H 0 0 0 0 0 0 0.9514 1.5488 -0.7090 C 0 0 0 0 0 0 1.9142 0.7685 -0.4800 N 0 0 0 0 0 0 3.1105 1.5406 -0.3278 C 0 0 0 0 0 0 4.2226 0.9436 -0.0863 N 0 0 0 0 0 0 5.3371 1.7048 0.0524 N 0 0 0 0 0 0 6.5859 1.1530 0.3464 C 0 0 0 0 0 0 6.7767 -0.1634 0.5558 C 0 0 0 0 0 0 7.6821 2.1329 0.4700 C 0 0 0 0 0 0 7.8041 3.1969 -0.4516 C 0 0 0 0 0 0 8.8564 4.1276 -0.3397 C 0 0 0 0 0 0 9.8139 4.0130 0.6942 C 0 0 0 0 0 0 9.6955 2.9430 1.6104 C 0 0 0 0 0 0 8.6437 2.0121 1.4969 C 0 0 0 0 0 0 10.9164 4.9898 0.8132 N 0 3 0 0 0 0 11.7234 4.8440 1.7258 O 0 0 0 0 0 0 10.9720 5.9027 -0.0047 O 0 5 0 0 0 0 2.8915 3.3064 -0.4930 S 0 0 0 0 0 0 -0.3133 1.0672 -0.9074 O 0 0 0 0 0 0 1.3660 6.2198 5.6954 H 0 0 0 0 0 0 2.2304 7.6568 5.1641 H 0 0 0 0 0 0 0.4889 7.7353 5.5268 H 0 0 0 0 0 0 1.1810 9.4969 4.1328 H 0 0 0 0 0 0 0.9014 11.1807 2.3723 H 0 0 0 0 0 0 0.3992 10.4893 0.0361 H 0 0 0 0 0 0 0.1782 8.1182 -0.5366 H 0 0 0 0 0 0 0.5433 5.4590 2.1200 H 0 0 0 0 0 0 -0.7863 3.4879 0.1611 H 0 0 0 0 0 0 0.5566 3.4785 1.2805 H 0 0 0 0 0 0 5.2130 2.7094 -0.0336 H 0 0 0 0 0 0 7.7510 -0.5610 0.7958 H 0 0 0 0 0 0 5.9627 -0.8706 0.4868 H 0 0 0 0 0 0 7.0968 3.2957 -1.2626 H 0 0 0 0 0 0 8.9308 4.9320 -1.0575 H 0 0 0 0 0 0 10.4159 2.8331 2.4084 H 0 0 0 0 0 0 8.5705 1.2066 2.2134 H 0 0 0 0 0 0 -0.2002 0.1301 -0.8493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 32 50 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02957275 > 13_R_31_15_12_14 > -22.3071 > 8.18102e-05 > 1 > 13_R_31_15_12_14 > 13_R_31_15_12_14 > ZINC02957275-989 $$$$ ZINC02958707 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.3401 11.6751 -0.2582 C 0 0 0 0 0 0 -7.8769 11.5314 -1.6878 C 0 0 0 0 0 0 -6.9343 10.8310 -2.5630 N 0 0 0 0 0 0 -7.0502 9.3708 -2.5064 C 0 0 0 0 0 0 -5.8046 8.7123 -1.8892 C 0 0 0 0 0 0 -5.9352 7.1856 -1.8054 C 0 0 0 0 0 0 -4.7404 6.5928 -1.2205 N 0 0 0 0 0 0 -4.5920 5.2827 -0.9965 C 0 0 0 0 0 0 -5.4450 4.4501 -1.2941 O 0 0 0 0 0 0 -3.2681 4.8685 -0.4239 C 0 0 0 0 0 0 -2.5794 5.6878 0.4985 C 0 0 0 0 0 0 -1.3494 5.2672 1.0385 C 0 0 0 0 0 0 -0.7932 4.0267 0.6670 C 0 0 0 0 0 0 -1.4792 3.1944 -0.2503 C 0 0 0 0 0 0 -2.7185 3.6176 -0.7743 C 0 0 0 0 0 0 -1.0338 1.9007 -0.6236 N 0 0 0 0 0 0 0.1954 1.3657 -0.6898 C 0 0 0 0 0 0 0.3117 0.2063 -1.0864 O 0 0 0 0 0 0 1.4342 2.1801 -0.3913 C 0 0 0 0 0 0 2.6380 1.8143 -1.0403 C 0 0 0 0 0 0 3.8480 2.4795 -0.7683 C 0 0 0 0 0 0 3.8741 3.5218 0.1732 C 0 0 0 0 0 0 2.6907 3.8954 0.8343 C 0 0 0 0 0 0 1.4736 3.2361 0.5578 C 0 0 0 0 0 0 0.3782 3.6611 1.2023 N 0 0 0 0 0 0 -6.0561 11.4843 -3.3761 C 0 0 0 0 0 0 -5.4708 10.8374 -4.4931 C 0 0 0 0 0 0 -4.5623 11.5118 -5.3320 C 0 0 0 0 0 0 -4.2190 12.8498 -5.0706 C 0 0 0 0 0 0 -4.7881 13.5092 -3.9671 C 0 0 0 0 0 0 -5.6969 12.8328 -3.1302 C 0 0 0 0 0 0 -8.0420 12.2322 0.3625 H 0 0 0 0 0 0 -7.1913 10.7013 0.2079 H 0 0 0 0 0 0 -6.3872 12.2034 -0.2375 H 0 0 0 0 0 0 -8.1163 12.5126 -2.0996 H 0 0 0 0 0 0 -8.8309 11.0025 -1.6676 H 0 0 0 0 0 0 -7.2441 8.9732 -3.5028 H 0 0 0 0 0 0 -7.9206 9.0841 -1.9143 H 0 0 0 0 0 0 -5.6415 9.1206 -0.8912 H 0 0 0 0 0 0 -4.9210 8.9682 -2.4742 H 0 0 0 0 0 0 -6.0940 6.7650 -2.8002 H 0 0 0 0 0 0 -6.8046 6.9137 -1.2036 H 0 0 0 0 0 0 -3.9638 7.1951 -1.0001 H 0 0 0 0 0 0 -2.9928 6.6353 0.8119 H 0 0 0 0 0 0 -0.8385 5.9082 1.7417 H 0 0 0 0 0 0 -3.2628 2.9817 -1.4587 H 0 0 0 0 0 0 -1.7472 1.2689 -0.9433 H 0 0 0 0 0 0 2.6354 1.0014 -1.7530 H 0 0 0 0 0 0 4.7545 2.1824 -1.2761 H 0 0 0 0 0 0 4.8002 4.0339 0.3889 H 0 0 0 0 0 0 2.7288 4.7031 1.5501 H 0 0 0 0 0 0 0.6053 4.2055 2.0194 H 0 0 0 0 0 0 -5.7111 9.8147 -4.7355 H 0 0 0 0 0 0 -4.1310 10.9997 -6.1796 H 0 0 0 0 0 0 -3.5225 13.3682 -5.7140 H 0 0 0 0 0 0 -4.5274 14.5364 -3.7585 H 0 0 0 0 0 0 -6.1011 13.3717 -2.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02958707 > 1.70974 > 5.2459e-05 > 1 > ZINC02958707-990 $$$$ ZINC02958769 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.9079 12.2335 -2.9553 C 0 0 0 0 0 0 -5.9766 9.8813 -3.7507 C 0 0 0 0 0 0 -4.7318 9.3492 -3.0151 C 0 0 0 0 0 0 -4.1795 8.0471 -3.6352 C 0 0 0 0 0 0 -3.1454 7.4368 -2.8054 N 0 0 0 0 0 0 -3.3843 6.8252 -1.6371 C 0 0 0 0 0 0 -4.5056 6.7858 -1.1333 O 0 0 0 0 0 0 -2.2161 6.1276 -1.0067 C 0 0 0 0 0 0 -0.9041 6.6397 -1.1226 C 0 0 0 0 0 0 0.1719 5.9764 -0.5026 C 0 0 0 0 0 0 -0.0466 4.7983 0.2393 C 0 0 0 0 0 0 -1.3583 4.2815 0.3684 C 0 0 0 0 0 0 -2.4323 4.9611 -0.2433 C 0 0 0 0 0 0 -1.6823 3.1465 1.1543 N 0 0 0 0 0 0 -0.9671 2.0630 1.4948 C 0 0 0 0 0 0 -1.5149 1.1884 2.1643 O 0 0 0 0 0 0 0.4420 1.8493 0.9905 C 0 0 0 0 0 0 0.8985 0.5167 0.8500 C 0 0 0 0 0 0 2.2177 0.2329 0.4508 C 0 0 0 0 0 0 3.1107 1.2866 0.1953 C 0 0 0 0 0 0 2.6792 2.6174 0.3360 C 0 0 0 0 0 0 1.3541 2.9061 0.7276 C 0 0 0 0 0 0 1.0011 4.1964 0.8147 N 0 0 0 0 0 0 -8.0793 11.1441 -3.4432 C 0 0 0 0 0 0 -8.8803 11.9311 -2.4238 C 0 0 0 0 0 0 -9.3303 11.3019 -1.2419 C 0 0 0 0 0 0 -10.0589 12.0351 -0.2858 C 0 0 0 0 0 0 -10.3437 13.3956 -0.5072 C 0 0 0 0 0 0 -9.9050 14.0240 -1.6879 C 0 0 0 0 0 0 -9.1764 13.2941 -2.6465 C 0 0 0 0 0 0 -5.8048 12.6653 -3.9520 H 0 0 0 0 0 0 -6.3950 12.9734 -2.3187 H 0 0 0 0 0 0 -4.9084 12.0910 -2.5449 H 0 0 0 0 0 0 -5.7164 10.2238 -4.7542 H 0 0 0 0 0 0 -6.6641 9.0433 -3.8823 H 0 0 0 0 0 0 -4.9987 9.1693 -1.9727 H 0 0 0 0 0 0 -3.9365 10.0952 -3.0017 H 0 0 0 0 0 0 -3.7649 8.2417 -4.6253 H 0 0 0 0 0 0 -4.9809 7.3177 -3.7744 H 0 0 0 0 0 0 -2.2109 7.3481 -3.1782 H 0 0 0 0 0 0 -0.7075 7.5483 -1.6718 H 0 0 0 0 0 0 1.1687 6.3808 -0.6024 H 0 0 0 0 0 0 -3.4397 4.5843 -0.1326 H 0 0 0 0 0 0 -2.6282 3.0973 1.4906 H 0 0 0 0 0 0 0.2284 -0.3045 1.0638 H 0 0 0 0 0 0 2.5445 -0.7927 0.3522 H 0 0 0 0 0 0 4.1261 1.0744 -0.1061 H 0 0 0 0 0 0 3.3797 3.4132 0.1303 H 0 0 0 0 0 0 1.8048 4.8014 0.8807 H 0 0 0 0 0 0 -8.1110 11.6352 -4.4179 H 0 0 0 0 0 0 -8.5748 10.1793 -3.5684 H 0 0 0 0 0 0 -9.1356 10.2549 -1.0547 H 0 0 0 0 0 0 -10.4094 11.5553 0.6181 H 0 0 0 0 0 0 -10.9084 13.9560 0.2256 H 0 0 0 0 0 0 -10.1365 15.0669 -1.8573 H 0 0 0 0 0 0 -8.8564 13.7948 -3.5498 H 0 0 0 0 0 0 -6.6734 10.9591 -2.9957 N 0 3 2 0 0 0 -6.7528 10.6388 -2.0389 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 57 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 57 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 57 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02958769 > 57_R_24_2_1_58 > 31.4509 > 0.000121243 > 1 > 57_R_24_2_1_58 > 57_R_24_2_1_58 > ZINC02958769-991 $$$$ ZINC02970238 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.3994 5.6679 0.8970 C 0 0 0 0 0 0 -1.0073 5.6010 0.9195 C 0 0 0 0 0 0 -1.6541 4.3815 0.6443 C 0 0 0 0 0 0 -0.8835 3.2433 0.3488 C 0 0 0 0 0 0 0.5410 3.2809 0.3157 C 0 0 0 0 0 0 1.1623 4.5196 0.5983 C 0 0 0 0 0 0 1.0169 1.9640 -0.0152 C 0 0 0 0 0 0 -0.0930 1.1726 -0.1669 C 0 0 0 0 0 0 -1.2259 1.9408 0.0488 N 0 0 0 0 0 0 -2.1654 1.5784 -0.0069 H 0 0 0 0 0 0 2.4420 1.5327 -0.1594 C 0 0 0 0 0 0 3.0960 1.2654 1.2103 C 0 0 0 0 0 0 4.5230 0.8658 1.0819 N 0 0 0 0 0 0 4.7555 -0.4773 0.9464 C 0 0 0 0 0 0 3.8649 -1.3313 0.8959 O 0 0 0 0 0 0 6.1864 -0.9214 0.8541 C 0 0 0 0 0 0 6.5437 -2.2814 0.7332 C 0 0 0 0 0 0 7.9028 -2.6475 0.6473 C 0 0 0 0 0 0 8.9150 -1.6578 0.6919 C 0 0 0 0 0 0 8.5479 -0.2984 0.7975 C 0 0 0 0 0 0 7.1878 0.0567 0.8814 C 0 0 0 0 0 0 6.7922 1.3998 0.9903 N 0 0 0 0 0 0 7.5096 2.1110 0.9920 H 0 0 0 0 0 0 5.5112 1.8403 1.0842 C 0 0 0 0 0 0 5.3151 3.4958 1.1814 S 0 0 0 0 0 0 10.3667 -2.0237 0.5838 C 0 0 0 0 0 0 11.1837 -1.2470 0.0948 O 0 0 0 0 0 0 10.7088 -3.2009 1.1105 N 0 0 0 0 0 0 12.0621 -3.7272 1.1338 C 0 0 0 0 0 0 12.1131 -5.0879 1.7532 C 0 0 0 0 0 0 13.1328 -5.9664 1.9936 C 0 0 0 0 0 0 12.5475 -7.1052 2.6138 C 0 0 0 0 0 0 11.2112 -6.8396 2.7074 C 0 0 0 0 0 0 10.9285 -5.6140 2.1874 O 0 0 0 0 0 0 0.8989 6.6028 1.1104 H 0 0 0 0 0 0 -1.5868 6.4843 1.1492 H 0 0 0 0 0 0 -2.7313 4.3241 0.6619 H 0 0 0 0 0 0 2.2410 4.5788 0.5865 H 0 0 0 0 0 0 -0.1605 0.1208 -0.4107 H 0 0 0 0 0 0 2.4974 0.6366 -0.7788 H 0 0 0 0 0 0 2.9982 2.3016 -0.6969 H 0 0 0 0 0 0 2.9704 2.1324 1.8594 H 0 0 0 0 0 0 2.5176 0.5011 1.7338 H 0 0 0 0 0 0 5.7760 -3.0426 0.6996 H 0 0 0 0 0 0 8.1563 -3.6924 0.5355 H 0 0 0 0 0 0 9.3177 0.4615 0.8121 H 0 0 0 0 0 0 9.9991 -3.7728 1.5411 H 0 0 0 0 0 0 12.4518 -3.7708 0.1154 H 0 0 0 0 0 0 12.7056 -3.0436 1.6899 H 0 0 0 0 0 0 14.1742 -5.8084 1.7523 H 0 0 0 0 0 0 13.0415 -8.0057 2.9496 H 0 0 0 0 0 0 10.3632 -7.3854 3.0968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 M END > ZINC02970238 > -11.8654 > 8.89295e-05 > 1 > ZINC02970238-992 $$$$ ZINC02979014 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.6643 -0.8283 -6.2892 C 0 0 0 0 0 0 1.8801 -1.6061 -5.3964 O 0 0 0 0 0 0 1.3353 -0.9836 -4.2958 C 0 0 0 0 0 0 0.5493 -1.7828 -3.4394 C 0 0 0 0 0 0 -0.0490 -1.2337 -2.2882 C 0 0 0 0 0 0 0.1412 0.1278 -1.9899 C 0 0 0 0 0 0 0.9235 0.9409 -2.8306 C 0 0 0 0 0 0 1.5189 0.3882 -3.9827 C 0 0 0 0 0 0 -0.5918 0.8285 -0.5126 S 0 0 0 0 0 0 -1.7072 -0.0119 -0.0578 O 0 0 0 0 0 0 -0.7724 2.2787 -0.6881 O 0 0 0 0 0 0 0.6583 0.6510 0.6822 N 0 0 0 0 0 0 0.8945 1.7796 1.5839 C 0 0 0 0 0 0 -0.2174 2.0193 2.6085 C 0 0 0 0 0 0 0.0043 1.7833 3.7942 O 0 0 0 0 0 0 -1.3766 2.4955 2.1242 N 0 0 0 0 0 0 -2.5963 2.7787 2.7933 C 0 0 0 0 0 0 -2.7054 2.9668 4.1917 C 0 0 0 0 0 0 -3.9535 3.2624 4.7747 C 0 0 0 0 0 0 -5.1089 3.3925 3.9705 C 0 0 0 0 0 0 -4.9984 3.1960 2.5781 C 0 0 0 0 0 0 -3.7518 2.8992 1.9938 C 0 0 0 0 0 0 -6.4481 3.6953 4.5766 C 0 0 0 0 0 0 -7.4960 3.3041 4.0772 O 0 0 0 0 0 0 -6.4417 4.4798 5.6463 N 0 0 0 0 0 0 1.3616 -0.4838 0.8675 C 0 0 0 0 0 0 2.7674 -0.4820 0.7309 C 0 0 0 0 0 0 3.5013 -1.6699 0.9152 C 0 0 0 0 0 0 2.8355 -2.8662 1.2434 C 0 0 0 0 0 0 1.4353 -2.8723 1.3902 C 0 0 0 0 0 0 0.7015 -1.6849 1.2048 C 0 0 0 0 0 0 3.5440 -0.4169 -5.7925 H 0 0 0 0 0 0 3.0132 -1.4609 -7.1054 H 0 0 0 0 0 0 2.0826 -0.0164 -6.7276 H 0 0 0 0 0 0 0.4062 -2.8286 -3.6698 H 0 0 0 0 0 0 -0.6469 -1.8485 -1.6310 H 0 0 0 0 0 0 1.0615 1.9840 -2.5863 H 0 0 0 0 0 0 2.1119 1.0368 -4.6090 H 0 0 0 0 0 0 1.8222 1.6388 2.1400 H 0 0 0 0 0 0 1.0442 2.6904 1.0040 H 0 0 0 0 0 0 -1.4032 2.5747 1.1138 H 0 0 0 0 0 0 -1.8453 2.8872 4.8392 H 0 0 0 0 0 0 -4.0124 3.3746 5.8468 H 0 0 0 0 0 0 -5.8782 3.2724 1.9543 H 0 0 0 0 0 0 -3.6941 2.7523 0.9245 H 0 0 0 0 0 0 -5.5696 4.8387 5.9950 H 0 0 0 0 0 0 -7.3278 4.7241 6.0558 H 0 0 0 0 0 0 3.2896 0.4278 0.4735 H 0 0 0 0 0 0 4.5760 -1.6632 0.8053 H 0 0 0 0 0 0 3.3982 -3.7777 1.3878 H 0 0 0 0 0 0 0.9217 -3.7863 1.6510 H 0 0 0 0 0 0 -0.3718 -1.7007 1.3330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02979014 > -43.0828 > 0.000113076 > 1 > ZINC02979014-993 $$$$ ZINC03013017 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.1224 5.0068 6.6188 C 0 0 0 0 0 0 -3.4719 3.6447 6.4226 O 0 0 0 0 0 0 -2.9530 2.9913 5.3267 C 0 0 0 0 0 0 -3.3058 1.6382 5.1641 C 0 0 0 0 0 0 -2.8238 0.8884 4.0743 C 0 0 0 0 0 0 -1.9665 1.4864 3.1210 C 0 0 0 0 0 0 -1.6184 2.8443 3.2761 C 0 0 0 0 0 0 -2.1017 3.5917 4.3675 C 0 0 0 0 0 0 -1.4456 0.8097 1.9847 N 0 0 0 0 0 0 -1.4067 -0.5033 1.6965 C 0 0 0 0 0 0 -1.8406 -1.3918 2.4246 O 0 0 0 0 0 0 -0.7600 -0.8916 0.3658 C 0 0 0 0 0 0 -0.0766 0.5039 -0.5985 S 0 0 0 0 0 0 0.5422 -0.3901 -1.9831 C 0 0 0 0 0 0 0.4558 -1.7093 -2.1566 N 0 0 0 0 0 0 1.0388 -2.1380 -3.3478 C 0 0 0 0 0 0 1.5607 -1.1124 -4.1082 C 0 0 0 0 0 0 1.3559 0.4306 -3.3030 S 0 0 0 0 0 0 2.2818 -1.1012 -5.4028 C 0 0 0 0 0 0 2.9158 -2.0934 -5.7581 O 0 0 0 0 0 0 2.1300 0.0046 -6.1562 N 0 0 0 0 0 0 2.6953 0.3242 -7.4209 C 0 0 0 0 0 0 3.8297 -0.3246 -7.9641 C 0 0 0 0 0 0 4.3428 0.0630 -9.2171 C 0 0 0 0 0 0 3.7368 1.1125 -9.9496 C 0 0 0 0 0 0 2.6160 1.7619 -9.3985 C 0 0 0 0 0 0 2.1006 1.3768 -8.1466 C 0 0 0 0 0 0 4.1720 1.5548 -11.1791 O 0 0 0 0 0 0 5.2872 0.9025 -11.7686 C 0 0 0 0 0 0 1.0300 -3.4994 -3.6508 N 0 0 0 0 0 0 -2.0457 5.1279 6.7451 H 0 0 0 0 0 0 -3.4626 5.6289 5.7899 H 0 0 0 0 0 0 -3.6035 5.3743 7.5252 H 0 0 0 0 0 0 -3.9577 1.1683 5.8856 H 0 0 0 0 0 0 -3.1338 -0.1421 3.9926 H 0 0 0 0 0 0 -0.9705 3.3275 2.5597 H 0 0 0 0 0 0 -1.8044 4.6257 4.4458 H 0 0 0 0 0 0 -0.9966 1.3848 1.2866 H 0 0 0 0 0 0 -1.5075 -1.4112 -0.2347 H 0 0 0 0 0 0 0.0361 -1.6077 0.5727 H 0 0 0 0 0 0 1.4972 0.6891 -5.7769 H 0 0 0 0 0 0 4.3323 -1.1209 -7.4362 H 0 0 0 0 0 0 5.2071 -0.4629 -9.5920 H 0 0 0 0 0 0 2.1474 2.5657 -9.9472 H 0 0 0 0 0 0 1.2384 1.8975 -7.7569 H 0 0 0 0 0 0 6.1817 1.0078 -11.1532 H 0 0 0 0 0 0 5.0864 -0.1564 -11.9376 H 0 0 0 0 0 0 5.4987 1.3560 -12.7369 H 0 0 0 0 0 0 1.6038 -3.8396 -4.4133 H 0 0 0 0 0 0 0.7555 -4.1749 -2.9533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03013017 > -5.85252 > 0.000134636 > 1 > ZINC03013017-994 $$$$ ZINC03017649 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.7691 4.0235 1.2152 C 0 0 0 0 0 0 -5.0361 3.5979 0.0924 C 0 0 0 0 0 0 -3.7355 3.0825 0.2482 C 0 0 0 0 0 0 -3.1575 2.9891 1.5369 C 0 0 0 0 0 0 -3.9048 3.4072 2.6655 C 0 0 0 0 0 0 -5.2057 3.9280 2.5010 C 0 0 0 0 0 0 -3.3044 3.2788 4.0557 C 0 0 0 0 0 0 -1.0875 3.5145 5.1785 C 0 0 0 0 0 0 0.3355 4.0632 4.9801 C 0 0 0 0 0 0 1.2784 3.5725 6.0593 C 0 0 0 0 0 0 1.4528 4.3188 7.2462 C 0 0 0 0 0 0 2.3181 3.8473 8.2539 C 0 0 0 0 0 0 3.0062 2.6330 8.0738 C 0 0 0 0 0 0 2.8472 1.8889 6.8890 C 0 0 0 0 0 0 1.9812 2.3596 5.8821 C 0 0 0 0 0 0 4.0815 2.0420 9.3767 S 0 0 0 0 0 0 3.3803 2.1458 10.6621 O 0 0 0 0 0 0 4.6994 0.7852 8.9363 O 0 0 0 0 0 0 5.3208 3.2024 9.3947 N 0 0 0 0 0 0 -1.8793 2.5346 1.7785 O 0 0 0 0 0 0 -1.0571 2.1371 0.6894 C 0 0 0 0 0 0 0.3225 1.8047 1.2187 C 0 0 0 0 0 0 1.3823 2.7266 1.0815 C 0 0 0 0 0 0 2.6465 2.4358 1.6320 C 0 0 0 0 0 0 2.8557 1.2243 2.3183 C 0 0 0 0 0 0 1.8034 0.2977 2.4462 C 0 0 0 0 0 0 0.5378 0.5880 1.8994 C 0 0 0 0 0 0 4.3897 0.8878 3.0259 Cl 0 0 0 0 0 0 -6.7696 4.4151 1.0869 H 0 0 0 0 0 0 -5.4753 3.6661 -0.8936 H 0 0 0 0 0 0 -3.2071 2.7676 -0.6400 H 0 0 0 0 0 0 -5.7919 4.2460 3.3524 H 0 0 0 0 0 0 -3.9602 3.7090 4.8144 H 0 0 0 0 0 0 -3.2061 2.2139 4.2757 H 0 0 0 0 0 0 -1.4923 3.8429 6.1375 H 0 0 0 0 0 0 -1.0451 2.4237 5.2070 H 0 0 0 0 0 0 0.7340 3.7577 4.0105 H 0 0 0 0 0 0 0.3350 5.1547 4.9825 H 0 0 0 0 0 0 0.9317 5.2533 7.3995 H 0 0 0 0 0 0 2.4615 4.4009 9.1718 H 0 0 0 0 0 0 3.3867 0.9604 6.7625 H 0 0 0 0 0 0 1.8674 1.7781 4.9788 H 0 0 0 0 0 0 5.9541 3.0151 8.6206 H 0 0 0 0 0 0 5.8161 3.1200 10.2807 H 0 0 0 0 0 0 -0.9780 2.9351 -0.0512 H 0 0 0 0 0 0 -1.4778 1.2605 0.1933 H 0 0 0 0 0 0 1.2349 3.6592 0.5554 H 0 0 0 0 0 0 3.4610 3.1391 1.5290 H 0 0 0 0 0 0 1.9714 -0.6352 2.9661 H 0 0 0 0 0 0 -0.2660 -0.1273 2.0047 H 0 0 0 0 0 0 -1.9845 3.9394 4.0844 N 0 3 0 0 0 0 -2.1068 4.9414 4.0714 H 0 0 0 0 0 0 -1.5606 3.6541 3.2065 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03017649 > 0.433051 > 8.98771e-05 > 1 > ZINC03017649-995 $$$$ ZINC03022605 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.3844 -4.7166 -0.0316 C 0 0 0 0 0 0 -8.6690 -5.2901 -0.1051 C 0 0 0 0 0 0 -9.7705 -4.5164 -0.5288 C 0 0 0 0 0 0 -9.5711 -3.1687 -0.8938 C 0 0 0 0 0 0 -8.2863 -2.5954 -0.8210 C 0 0 0 0 0 0 -7.1878 -3.3645 -0.3815 C 0 0 0 0 0 0 -5.7952 -2.7622 -0.3160 C 0 0 0 0 0 0 -5.8239 -1.3453 -0.1938 O 0 0 0 0 0 0 -4.6265 -0.6671 -0.1338 C 0 0 0 0 0 0 -4.6953 0.7350 -0.0200 C 0 0 0 0 0 0 -3.5231 1.5126 0.0471 C 0 0 0 0 0 0 -2.2537 0.8980 0.0136 C 0 0 0 0 0 0 -2.1781 -0.5081 -0.1169 C 0 0 0 0 0 0 -3.3523 -1.2848 -0.1856 C 0 0 0 0 0 0 -1.0142 1.7446 0.0721 C 0 0 0 0 0 0 -0.9948 2.8852 -0.3893 O 0 0 0 0 0 0 0.0303 1.2032 0.7134 N 0 0 0 0 0 0 1.2217 1.9123 0.8628 N 0 0 0 0 0 0 -11.1566 -5.1289 -0.6290 C 0 0 0 0 0 0 -11.3091 -6.2631 0.2157 O 0 0 0 0 0 0 -12.5178 -6.9238 0.2160 C 0 0 0 0 0 0 -13.6345 -6.5517 -0.5729 C 0 0 0 0 0 0 -14.8340 -7.2889 -0.5066 C 0 0 0 0 0 0 -14.9442 -8.4052 0.3547 C 0 0 0 0 0 0 -13.8256 -8.7846 1.1260 C 0 0 0 0 0 0 -12.6284 -8.0460 1.0597 C 0 0 0 0 0 0 -16.2084 -9.2133 0.4277 C 0 0 0 0 0 0 -16.1838 -10.4226 0.6540 O 0 0 0 0 0 0 -17.3489 -8.5220 0.2993 N 0 0 0 0 0 0 -18.5850 -9.1615 0.3880 N 0 0 0 0 0 0 -6.5500 -5.3196 0.2955 H 0 0 0 0 0 0 -8.8078 -6.3271 0.1657 H 0 0 0 0 0 0 -10.4037 -2.5686 -1.2307 H 0 0 0 0 0 0 -8.1454 -1.5617 -1.1030 H 0 0 0 0 0 0 -5.2635 -3.0498 -1.2243 H 0 0 0 0 0 0 -5.2692 -3.1942 0.5370 H 0 0 0 0 0 0 -5.6605 1.2192 0.0123 H 0 0 0 0 0 0 -3.5988 2.5884 0.1259 H 0 0 0 0 0 0 -1.2212 -1.0051 -0.1797 H 0 0 0 0 0 0 -3.2476 -2.3542 -0.2844 H 0 0 0 0 0 0 -0.0534 0.2917 1.1379 H 0 0 0 0 0 0 1.7716 1.8141 0.0110 H 0 0 0 0 0 0 0.9840 2.9019 0.9423 H 0 0 0 0 0 0 -11.8927 -4.3692 -0.3608 H 0 0 0 0 0 0 -11.3230 -5.4109 -1.6697 H 0 0 0 0 0 0 -13.5950 -5.7071 -1.2434 H 0 0 0 0 0 0 -15.6614 -6.9939 -1.1351 H 0 0 0 0 0 0 -13.8862 -9.6478 1.7745 H 0 0 0 0 0 0 -11.7819 -8.3451 1.6605 H 0 0 0 0 0 0 -17.3234 -7.5199 0.1850 H 0 0 0 0 0 0 -18.8060 -9.5763 -0.5157 H 0 0 0 0 0 0 -18.4855 -9.9355 1.0461 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03022605 > 37.0267 > 0.000101212 > 1 > ZINC03022605-996 $$$$ ZINC03028082 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3507 -1.2515 0.9237 C 0 0 0 0 0 0 -2.6338 -0.2665 -0.2178 C 0 0 0 0 0 0 -2.4816 1.1262 0.2090 N 0 0 0 0 0 0 -3.7449 1.7207 0.6510 C 0 0 0 0 0 0 -4.4567 2.4683 -0.4840 C 0 0 0 0 0 0 -1.2919 1.7950 0.1966 C 0 0 0 0 0 0 -0.0755 1.1231 -0.0832 C 0 0 0 0 0 0 1.1518 1.8121 -0.0964 C 0 0 0 0 0 0 1.1850 3.1915 0.1696 C 0 0 0 0 0 0 2.4291 3.9516 0.1668 C 0 0 0 0 0 0 2.4536 5.2744 0.4206 C 0 0 0 0 0 0 1.1728 5.9666 0.7013 C 0 0 0 0 0 0 1.0501 7.2281 0.9452 N 0 0 0 0 0 0 -0.1811 7.7359 1.1908 N 0 0 0 0 0 0 -0.4018 9.0249 1.4777 C 0 0 0 0 0 0 0.5023 9.8475 1.6141 O 0 0 0 0 0 0 -1.8279 9.4123 1.7264 C 0 0 0 0 0 0 -2.1348 10.4142 2.6673 C 0 0 0 0 0 0 -3.4825 10.7733 2.8684 C 0 0 0 0 0 0 -3.8215 11.7646 3.8127 C 0 0 0 0 0 0 -5.1710 12.1136 4.0087 C 0 0 0 0 0 0 -6.1768 11.4729 3.2616 C 0 0 0 0 0 0 -5.8295 10.4852 2.3192 C 0 0 0 0 0 0 -4.4868 10.1210 2.1051 C 0 0 0 0 0 0 -4.1871 9.1738 1.1921 N 0 0 0 0 0 0 -2.8944 8.8456 0.9998 C 0 0 0 0 0 0 -0.0188 5.2431 0.7143 O 0 0 0 0 0 0 -0.0071 3.8874 0.4504 C 0 0 0 0 0 0 -1.2299 3.1865 0.4627 C 0 0 0 0 0 0 3.7417 6.0068 0.3998 C 0 0 0 0 0 0 4.8065 5.4742 0.1056 O 0 0 0 0 0 0 3.7857 7.2972 0.7204 N 0 0 0 0 0 0 -2.4683 -2.2804 0.5837 H 0 0 0 0 0 0 -1.3370 -1.1441 1.3091 H 0 0 0 0 0 0 -3.0384 -1.0980 1.7555 H 0 0 0 0 0 0 -3.6469 -0.4304 -0.5888 H 0 0 0 0 0 0 -1.9895 -0.4744 -1.0726 H 0 0 0 0 0 0 -4.4054 0.9412 1.0348 H 0 0 0 0 0 0 -3.5762 2.3829 1.5007 H 0 0 0 0 0 0 -4.6950 1.7958 -1.3082 H 0 0 0 0 0 0 -5.3923 2.9034 -0.1324 H 0 0 0 0 0 0 -3.8452 3.2767 -0.8840 H 0 0 0 0 0 0 -0.0527 0.0643 -0.2861 H 0 0 0 0 0 0 2.0650 1.2763 -0.3105 H 0 0 0 0 0 0 3.3436 3.4149 -0.0477 H 0 0 0 0 0 0 -0.9346 7.0645 1.1614 H 0 0 0 0 0 0 -1.3432 10.8954 3.2242 H 0 0 0 0 0 0 -3.0519 12.2592 4.3875 H 0 0 0 0 0 0 -5.4356 12.8739 4.7318 H 0 0 0 0 0 0 -7.2139 11.7393 3.4091 H 0 0 0 0 0 0 -6.5971 9.9939 1.7420 H 0 0 0 0 0 0 -2.7150 8.0976 0.2408 H 0 0 0 0 0 0 -2.1233 3.7506 0.6746 H 0 0 0 0 0 0 2.9432 7.8052 0.9614 H 0 0 0 0 0 0 4.6819 7.7564 0.6971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 29 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 28 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03028082 > -22.4398 > 3.68367e-05 > 1 > ZINC03028082-997 $$$$ ZINC03045199 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.7183 -10.3769 -3.6513 C 0 0 0 0 0 0 -3.5851 -8.9768 -3.6446 C 0 0 0 0 0 0 -3.3431 -8.2959 -2.4361 C 0 0 0 0 0 0 -3.2310 -9.0071 -1.2163 C 0 0 0 0 0 0 -3.3674 -10.4209 -1.2339 C 0 0 0 0 0 0 -3.6096 -11.0972 -2.4476 C 0 0 0 0 0 0 -3.2619 -11.1596 -0.0384 C 0 0 0 0 0 0 -3.0209 -10.5023 1.1809 C 0 0 0 0 0 0 -2.8840 -9.1034 1.2109 C 0 0 0 0 0 0 -2.9869 -8.3471 0.0202 C 0 0 0 0 0 0 -2.8405 -6.9263 0.0968 N 0 0 0 0 0 0 -3.9525 -6.1732 0.3072 C 0 0 0 0 0 0 -5.0773 -6.6612 0.4530 O 0 0 0 0 0 0 -3.8061 -4.6728 0.3660 C 0 0 0 0 0 0 -4.9344 -3.8470 0.5701 C 0 0 0 0 0 0 -4.8231 -2.4516 0.6275 C 0 0 0 0 0 0 -3.5657 -1.8512 0.4801 C 0 0 0 0 0 0 -2.3971 -2.6227 0.2733 C 0 0 0 0 0 0 -2.5453 -4.0419 0.2198 C 0 0 0 0 0 0 -1.4392 -4.8991 0.0169 C 0 0 0 0 0 0 -0.1716 -4.2988 -0.1321 C 0 0 0 0 0 0 0.0005 -2.9090 -0.0835 C 0 0 0 0 0 0 -1.1018 -2.0571 0.1184 C 0 0 0 0 0 0 -0.9726 -0.7109 0.1707 N 0 0 0 0 0 0 0.1485 0.2272 0.0563 C 0 0 0 0 0 0 -0.4154 1.6686 0.2099 C 0 0 0 0 0 0 0.5804 2.6761 0.1175 O 0 0 0 0 0 0 0.8074 0.0958 -1.3471 C 0 0 0 0 0 0 -0.1500 0.2254 -2.3910 O 0 0 0 0 0 0 1.1732 -0.0324 1.1980 C 0 0 0 0 0 0 0.5494 -0.0190 2.4762 O 0 0 0 0 0 0 -1.5957 -6.3982 -0.0403 C 0 0 0 0 0 0 -0.5859 -7.0883 -0.2092 O 0 0 0 0 0 0 -3.9042 -10.8990 -4.5787 H 0 0 0 0 0 0 -3.6689 -8.4231 -4.5684 H 0 0 0 0 0 0 -3.2469 -7.2222 -2.4685 H 0 0 0 0 0 0 -3.7134 -12.1723 -2.4608 H 0 0 0 0 0 0 -3.3657 -12.2348 -0.0510 H 0 0 0 0 0 0 -2.9411 -11.0728 2.0947 H 0 0 0 0 0 0 -2.6992 -8.6141 2.1564 H 0 0 0 0 0 0 -5.9121 -4.2954 0.6854 H 0 0 0 0 0 0 -5.7017 -1.8422 0.7845 H 0 0 0 0 0 0 -3.5134 -0.7749 0.5288 H 0 0 0 0 0 0 0.6982 -4.9217 -0.2890 H 0 0 0 0 0 0 0.9988 -2.5312 -0.2057 H 0 0 0 0 0 0 -1.8375 -0.2259 0.3267 H 0 0 0 0 0 0 -1.1677 1.8634 -0.5561 H 0 0 0 0 0 0 -0.9194 1.7766 1.1716 H 0 0 0 0 0 0 0.1584 3.5156 0.2202 H 0 0 0 0 0 0 1.5739 0.8614 -1.4767 H 0 0 0 0 0 0 1.3212 -0.8545 -1.4690 H 0 0 0 0 0 0 0.2862 0.0992 -3.2184 H 0 0 0 0 0 0 1.6863 -0.9832 1.0767 H 0 0 0 0 0 0 1.9565 0.7270 1.1814 H 0 0 0 0 0 0 1.1981 -0.2217 3.1311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 M END > ZINC03045199 > 75.311 > 7.4482e-05 > 1 > ZINC03045199-998 $$$$ ZINC03051789 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.5281 -1.5877 -1.7815 C 0 0 0 0 0 0 4.2111 -0.8112 -1.6850 C 0 0 0 0 0 0 3.5660 -0.9252 -0.2885 C 0 0 0 0 0 0 2.2852 -0.1725 -0.1969 N 0 0 0 0 0 0 2.3889 1.1365 0.1948 C 0 0 0 0 0 0 3.4586 1.7022 0.4404 O 0 0 0 0 0 0 1.1148 1.9197 0.3245 C 0 0 0 0 0 0 1.1015 3.2658 0.7491 C 0 0 0 0 0 0 -0.1221 3.9587 0.8551 C 0 0 0 0 0 0 -1.3398 3.3148 0.5259 C 0 0 0 0 0 0 -1.3187 1.9634 0.1172 C 0 0 0 0 0 0 -0.0917 1.2798 0.0170 C 0 0 0 0 0 0 -0.0380 -0.0625 -0.3921 N 0 0 0 0 0 0 -0.9052 -0.5291 -0.6176 H 0 0 0 0 0 0 1.0918 -0.8058 -0.5159 C 0 0 0 0 0 0 0.8758 -2.3749 -1.0435 S 0 0 0 0 0 0 -2.6548 4.0274 0.6478 C 0 0 0 0 0 0 -3.6851 3.4165 0.9189 O 0 0 0 0 0 0 -2.6330 5.3359 0.3729 N 0 0 0 0 0 0 -3.8160 6.1862 0.3993 C 0 0 0 0 0 0 -3.4568 7.6438 0.0774 C 0 0 0 0 0 0 -4.6748 8.5473 0.0982 C 0 0 0 0 0 0 -5.4217 8.7554 -1.0823 C 0 0 0 0 0 0 -6.5571 9.5901 -1.0613 C 0 0 0 0 0 0 -6.9448 10.2103 0.1412 C 0 0 0 0 0 0 -6.2042 10.0109 1.3222 C 0 0 0 0 0 0 -5.0687 9.1761 1.3000 C 0 0 0 0 0 0 -8.3774 11.2844 0.1492 S 0 0 0 0 0 0 -9.5593 10.5293 -0.2843 O 0 0 0 0 0 0 -8.3784 12.0598 1.3964 O 0 0 0 0 0 0 -8.0259 12.3923 -1.0903 N 0 0 0 0 0 0 5.9648 -1.4912 -2.7758 H 0 0 0 0 0 0 6.2585 -1.2181 -1.0610 H 0 0 0 0 0 0 5.3740 -2.6501 -1.5893 H 0 0 0 0 0 0 3.5252 -1.1830 -2.4474 H 0 0 0 0 0 0 4.3988 0.2367 -1.9237 H 0 0 0 0 0 0 4.2800 -0.5754 0.4602 H 0 0 0 0 0 0 3.4460 -1.9743 -0.0170 H 0 0 0 0 0 0 2.0285 3.7632 1.0007 H 0 0 0 0 0 0 -0.1143 4.9814 1.2042 H 0 0 0 0 0 0 -2.2492 1.4628 -0.1149 H 0 0 0 0 0 0 -1.7506 5.7402 0.1050 H 0 0 0 0 0 0 -4.5455 5.8100 -0.3206 H 0 0 0 0 0 0 -4.2845 6.1229 1.3836 H 0 0 0 0 0 0 -2.7263 8.0200 0.7952 H 0 0 0 0 0 0 -2.9859 7.7088 -0.9046 H 0 0 0 0 0 0 -5.1317 8.2757 -2.0064 H 0 0 0 0 0 0 -7.1400 9.7585 -1.9556 H 0 0 0 0 0 0 -6.5135 10.4957 2.2371 H 0 0 0 0 0 0 -4.5062 9.0201 2.2098 H 0 0 0 0 0 0 -8.8873 12.8786 -1.3288 H 0 0 0 0 0 0 -7.3282 13.0485 -0.7477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03051789 > -17.7434 > 9.95013e-05 > 1 > ZINC03051789-999 $$$$ ZINC03061541 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.5377 -8.5960 10.0704 C 0 0 0 0 0 0 1.1617 -9.0916 11.2288 C 0 0 0 0 0 0 1.3907 -8.2362 12.3216 C 0 0 0 0 0 0 1.0061 -6.8825 12.2633 C 0 0 0 0 0 0 0.4005 -6.3626 11.0861 C 0 0 0 0 0 0 0.1563 -7.2420 10.0020 C 0 0 0 0 0 0 -0.0132 -4.9168 10.9870 C 0 0 0 0 0 0 -0.3273 -4.2656 11.9869 O 0 0 0 0 0 0 0.0576 -4.3624 9.7704 N 0 0 0 0 0 0 -0.2683 -3.0233 9.5800 N 0 0 0 0 0 0 -0.2248 -2.3970 8.3456 C 0 0 0 0 0 0 0.1280 -2.9912 7.1877 C 0 0 0 0 0 0 0.1549 -2.2506 5.9413 C 0 0 0 0 0 0 0.1072 -0.9031 5.9286 C 0 0 0 0 0 0 0.0286 -0.1168 7.2286 C 0 0 0 0 0 0 -0.6118 -0.9260 8.3768 C 0 0 0 0 0 0 0.1178 -0.1175 4.7881 N 0 0 0 0 0 0 0.1760 -0.6398 3.4999 N 0 0 0 0 0 0 0.1945 0.1703 2.4341 C 0 0 0 0 0 0 0.1211 1.3974 2.5412 O 0 0 0 0 0 0 0.2173 -0.5023 1.0857 C 0 0 0 0 0 0 0.8975 -1.7349 0.9238 C 0 0 0 0 0 0 0.9292 -2.3837 -0.3258 C 0 0 0 0 0 0 0.2875 -1.8034 -1.4342 C 0 0 0 0 0 0 -0.3727 -0.5695 -1.2944 C 0 0 0 0 0 0 -0.4030 0.0888 -0.0496 C 0 0 0 0 0 0 -1.0403 1.2961 0.0134 O 0 0 0 0 0 0 1.2349 -6.1107 13.3677 O 0 0 0 0 0 0 0.3476 -9.2571 9.2367 H 0 0 0 0 0 0 1.4556 -10.1295 11.2869 H 0 0 0 0 0 0 1.8578 -8.6215 13.2167 H 0 0 0 0 0 0 -0.3372 -6.8915 9.1076 H 0 0 0 0 0 0 0.3824 -4.8667 8.9612 H 0 0 0 0 0 0 -0.5395 -2.5212 10.4203 H 0 0 0 0 0 0 0.4113 -4.0317 7.1646 H 0 0 0 0 0 0 0.2017 -2.8104 5.0205 H 0 0 0 0 0 0 1.0511 0.1382 7.5107 H 0 0 0 0 0 0 -0.5017 0.8262 7.0885 H 0 0 0 0 0 0 -1.6968 -0.8783 8.2733 H 0 0 0 0 0 0 -0.3693 -0.4741 9.3396 H 0 0 0 0 0 0 0.0764 0.8960 4.8416 H 0 0 0 0 0 0 0.1621 -1.6437 3.4195 H 0 0 0 0 0 0 1.4136 -2.1935 1.7544 H 0 0 0 0 0 0 1.4499 -3.3243 -0.4370 H 0 0 0 0 0 0 0.3094 -2.2964 -2.3952 H 0 0 0 0 0 0 -0.8536 -0.1177 -2.1502 H 0 0 0 0 0 0 -0.8504 1.7509 0.8287 H 0 0 0 0 0 0 0.7792 -5.2759 13.3129 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03061541 > 24.5146 > 7.38035e-05 > 1 > ZINC03061541-1000 $$$$ ZINC03065889 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.3560 8.2143 -0.6770 C 0 0 0 0 0 0 -1.3313 6.7518 -0.2838 C 0 0 0 0 0 0 -2.4053 6.1966 0.4403 C 0 0 0 0 0 0 -2.3808 4.8378 0.8099 C 0 0 0 0 0 0 -1.2895 4.0169 0.4523 C 0 0 0 0 0 0 -0.2052 4.5841 -0.2585 C 0 0 0 0 0 0 -0.2290 5.9436 -0.6276 C 0 0 0 0 0 0 -1.2792 2.5740 0.8668 C 0 0 0 0 0 0 -1.7804 2.2182 1.9334 O 0 0 0 0 0 0 -0.7159 1.7329 -0.0163 N 0 0 0 0 0 0 -0.7193 0.3386 0.0842 C 0 0 0 0 0 0 0.4582 -0.3319 0.0254 C 0 0 0 0 0 0 0.7837 -1.7301 0.0038 C 0 0 0 0 0 0 1.9203 -2.4149 0.3331 C 0 0 0 0 0 0 1.6227 -3.7972 0.1648 C 0 0 0 0 0 0 0.3238 -3.8666 -0.2554 C 0 0 0 0 0 0 -0.1860 -2.6104 -0.3667 O 0 0 0 0 0 0 -0.5725 -4.9765 -0.5759 C 0 0 0 0 0 0 -0.1720 -6.3122 -0.3538 C 0 0 0 0 0 0 -1.0397 -7.3809 -0.6523 C 0 0 0 0 0 0 -2.3284 -7.1389 -1.1793 C 0 0 0 0 0 0 -2.7285 -5.8021 -1.4014 C 0 0 0 0 0 0 -1.8609 -4.7337 -1.1037 C 0 0 0 0 0 0 -3.2386 -8.2599 -1.4899 N 0 3 0 0 0 0 -4.3557 -7.9975 -1.9255 O 0 0 0 0 0 0 -2.8382 -9.4039 -1.2956 O 0 5 0 0 0 0 -2.0192 -0.3209 0.2069 C 0 0 0 0 0 0 -2.9920 -0.0696 -0.4997 O 0 0 0 0 0 0 -2.0652 -1.2073 1.2036 N 0 0 0 0 0 0 -3.2044 -2.0384 1.5466 C 0 0 0 0 0 0 -2.7062 -3.2401 2.3605 C 0 0 0 0 0 0 -1.8270 -2.7890 3.3783 O 0 0 0 0 0 0 -0.9174 8.8235 0.1136 H 0 0 0 0 0 0 -0.7912 8.3819 -1.5945 H 0 0 0 0 0 0 -2.3783 8.5542 -0.8456 H 0 0 0 0 0 0 -3.2511 6.8088 0.7191 H 0 0 0 0 0 0 -3.2063 4.4194 1.3696 H 0 0 0 0 0 0 0.6594 3.9903 -0.5154 H 0 0 0 0 0 0 0.6052 6.3658 -1.1695 H 0 0 0 0 0 0 -0.3563 2.1331 -0.8659 H 0 0 0 0 0 0 1.3403 0.2870 -0.0506 H 0 0 0 0 0 0 2.8487 -1.9778 0.6708 H 0 0 0 0 0 0 2.2728 -4.6404 0.3401 H 0 0 0 0 0 0 0.8049 -6.5326 0.0525 H 0 0 0 0 0 0 -0.7130 -8.3953 -0.4734 H 0 0 0 0 0 0 -3.7085 -5.5920 -1.8057 H 0 0 0 0 0 0 -2.1983 -3.7221 -1.2867 H 0 0 0 0 0 0 -1.2432 -1.3448 1.7747 H 0 0 0 0 0 0 -3.9133 -1.4420 2.1226 H 0 0 0 0 0 0 -3.7244 -2.3787 0.6487 H 0 0 0 0 0 0 -3.5433 -3.7865 2.7976 H 0 0 0 0 0 0 -2.1703 -3.9402 1.7179 H 0 0 0 0 0 0 -2.3108 -2.2262 3.9669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03065889 > -9.60488 > 8.34616e-05 > 1 > ZINC03065889-1001 $$$$ ZINC03069049 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.2047 -0.3887 0.8087 C 0 0 0 0 0 0 -9.0327 -1.4533 -0.0956 C 0 0 0 0 0 0 -7.7679 -1.6955 -0.6670 C 0 0 0 0 0 0 -6.6615 -0.8772 -0.3419 C 0 0 0 0 0 0 -6.8461 0.1908 0.5703 C 0 0 0 0 0 0 -8.1114 0.4327 1.1416 C 0 0 0 0 0 0 -5.3361 -1.1618 -0.9653 C 0 0 0 0 0 0 -5.1363 -2.0937 -1.7466 O 0 0 0 0 0 0 -4.3844 -0.2924 -0.5925 O 0 0 0 0 0 0 -3.0662 -0.4524 -1.0891 C 0 0 0 0 0 0 -2.1655 0.6268 -0.4800 C 0 0 2 0 0 0 -2.6239 1.6137 -0.5682 H 0 0 0 0 0 0 -0.7518 0.6497 -1.0699 C 0 0 2 0 0 0 -0.4197 -0.3661 -1.2881 H 0 0 0 0 0 0 0.0752 1.2516 0.0563 C 0 0 0 0 0 0 -0.7661 0.9465 1.3090 C 0 0 1 0 0 0 -1.0070 1.8619 1.8517 H 0 0 0 0 0 0 -1.9476 0.3415 0.8959 O 0 0 0 0 0 0 -0.0928 0.0229 2.3016 N 0 0 0 0 0 0 -0.0571 0.3625 3.6471 C 0 0 0 0 0 0 0.4568 -0.4442 4.6116 C 0 0 0 0 0 0 1.0343 -1.7345 4.2375 C 0 0 0 0 0 0 1.5713 -2.5242 5.0146 O 0 0 0 0 0 0 0.9446 -2.0464 2.8888 N 0 0 0 0 0 0 1.3019 -2.9427 2.6048 H 0 0 0 0 0 0 0.3889 -1.2416 1.9066 C 0 0 0 0 0 0 0.3487 -1.6459 0.7492 O 0 0 0 0 0 0 0.5309 -0.1442 5.9626 N 0 0 0 0 0 0 -0.3230 0.5613 6.7309 C 0 0 0 0 0 0 -1.6692 0.7927 6.3635 C 0 0 0 0 0 0 -2.5251 1.5204 7.2131 C 0 0 0 0 0 0 -2.0472 2.0154 8.4410 C 0 0 0 0 0 0 -0.7138 1.7732 8.8214 C 0 0 0 0 0 0 0.1409 1.0437 7.9720 C 0 0 0 0 0 0 -0.6637 1.4494 -2.2362 O 0 0 0 0 0 0 -10.1746 -0.2032 1.2472 H 0 0 0 0 0 0 -9.8703 -2.0858 -0.3520 H 0 0 0 0 0 0 -7.6486 -2.5170 -1.3600 H 0 0 0 0 0 0 -6.0214 0.8334 0.8430 H 0 0 0 0 0 0 -8.2424 1.2493 1.8367 H 0 0 0 0 0 0 -3.0790 -0.3542 -2.1756 H 0 0 0 0 0 0 -2.6837 -1.4466 -0.8521 H 0 0 0 0 0 0 1.0849 0.8463 0.1218 H 0 0 0 0 0 0 0.1484 2.3357 -0.0398 H 0 0 0 0 0 0 -0.4459 1.3237 3.9481 H 0 0 0 0 0 0 1.1649 -0.7603 6.4576 H 0 0 0 0 0 0 -2.0705 0.3971 5.4425 H 0 0 0 0 0 0 -3.5525 1.6896 6.9256 H 0 0 0 0 0 0 -2.7046 2.5716 9.0942 H 0 0 0 0 0 0 -0.3453 2.1445 9.7665 H 0 0 0 0 0 0 1.1617 0.8667 8.2783 H 0 0 0 0 0 0 0.1823 1.3118 -2.6384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03069049 > 11_R_18_13_10_12 > 13_S_35_11_15_14 > 16_R_18_19_15_17 > -16.5252 > 5.13034e-05 > 1 > 11_R_18_13_10_12 > 13_S_35_11_15_14 > 16_R_18_19_15_17 > 11_R_18_13_10_12 > 13_S_35_11_15_14 > 16_R_18_19_15_17 > ZINC03069049-1002 $$$$ ZINC03072995 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.5310 -2.2113 -1.0465 C 0 0 0 0 0 0 -7.2701 -2.7830 -1.2792 C 0 0 0 0 0 0 -6.1152 -1.9945 -1.1350 C 0 0 0 0 0 0 -6.1916 -0.6394 -0.7585 C 0 0 0 0 0 0 -7.4664 -0.0606 -0.5164 C 0 0 0 0 0 0 -8.6298 -0.8595 -0.6694 C 0 0 0 0 0 0 -7.5074 1.3110 -0.1434 C 0 0 0 0 0 0 -6.2865 2.0080 -0.0387 C 0 0 0 0 0 0 -5.0712 1.3503 -0.2969 C 0 0 0 0 0 0 -5.0433 0.0505 -0.6511 N 0 0 0 0 0 0 -3.7524 2.0345 -0.1946 C 0 0 0 0 0 0 -2.5394 1.3847 -0.4822 C 0 0 0 0 0 0 -1.3174 2.0790 -0.3745 C 0 0 0 0 0 0 -1.3551 3.4412 0.0328 C 0 0 0 0 0 0 -0.1910 4.2374 0.1951 C 0 0 0 0 0 0 -0.2868 5.5795 0.6059 C 0 0 0 0 0 0 -1.5455 6.1445 0.8641 C 0 0 0 0 0 0 -2.7012 5.3589 0.7113 C 0 0 0 0 0 0 -2.6279 4.0134 0.3006 C 0 0 0 0 0 0 -3.7775 3.3266 0.1886 N 0 0 0 0 0 0 -0.0500 1.3444 -0.7121 C 0 0 0 0 0 0 0.8546 1.8496 -1.3738 O 0 0 0 0 0 0 0.0149 0.1059 -0.2199 N 0 0 0 0 0 0 1.1116 -0.8280 -0.4053 C 0 0 0 0 0 0 1.1488 -1.7946 0.7845 C 0 0 0 0 0 0 -0.1511 -2.3174 1.0001 O 0 0 0 0 0 0 -8.7776 2.0530 0.1636 C 0 0 0 0 0 0 -9.6788 1.5709 0.8468 O 0 0 0 0 0 0 -8.8425 3.2733 -0.3723 N 0 0 0 0 0 0 -9.9367 4.2174 -0.2239 C 0 0 0 0 0 0 -9.3612 5.6375 -0.1720 C 0 0 0 0 0 0 -8.4761 5.8192 -1.2643 O 0 0 0 0 0 0 -9.4263 -2.8089 -1.1551 H 0 0 0 0 0 0 -7.1881 -3.8210 -1.5684 H 0 0 0 0 0 0 -5.1435 -2.4266 -1.3154 H 0 0 0 0 0 0 -9.6171 -0.4573 -0.4999 H 0 0 0 0 0 0 -6.2641 3.0459 0.2630 H 0 0 0 0 0 0 -2.5654 0.3544 -0.8103 H 0 0 0 0 0 0 0.7952 3.8414 0.0062 H 0 0 0 0 0 0 0.6093 6.1750 0.7199 H 0 0 0 0 0 0 -1.6248 7.1752 1.1791 H 0 0 0 0 0 0 -3.6711 5.7854 0.9117 H 0 0 0 0 0 0 -0.7695 -0.2450 0.3130 H 0 0 0 0 0 0 0.9496 -1.3736 -1.3359 H 0 0 0 0 0 0 2.0662 -0.3065 -0.5000 H 0 0 0 0 0 0 1.8528 -2.6064 0.5945 H 0 0 0 0 0 0 1.4840 -1.2783 1.6857 H 0 0 0 0 0 0 -0.1178 -2.9443 1.7087 H 0 0 0 0 0 0 -8.0628 3.5972 -0.9286 H 0 0 0 0 0 0 -10.6081 4.1079 -1.0764 H 0 0 0 0 0 0 -10.5231 4.0151 0.6747 H 0 0 0 0 0 0 -10.1633 6.3761 -0.2130 H 0 0 0 0 0 0 -8.8201 5.7966 0.7624 H 0 0 0 0 0 0 -8.1461 6.7064 -1.2497 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03072995 > -105.034 > 7.13169e-05 > 1 > ZINC03072995-1003 $$$$ ZINC03088902 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.7818 -0.2259 -1.1717 C 0 0 0 0 0 0 5.5681 -0.9782 0.0148 O 0 0 0 0 0 0 4.3447 -1.5832 0.1917 C 0 0 0 0 0 0 4.1476 -2.2776 1.4005 C 0 0 0 0 0 0 2.9423 -2.9584 1.6551 C 0 0 0 0 0 0 1.9106 -2.9605 0.6887 C 0 0 0 0 0 0 2.0865 -2.2319 -0.5052 C 0 0 0 0 0 0 3.2954 -1.5562 -0.7587 C 0 0 0 0 0 0 0.6921 -3.6677 0.8634 N 0 0 0 0 0 0 0.5359 -4.8624 1.4566 C 0 0 0 0 0 0 1.4480 -5.4814 2.0081 O 0 0 0 0 0 0 -0.8140 -5.5596 1.2738 C 0 0 0 0 0 0 -0.7957 -6.7701 -0.1006 S 0 0 0 0 0 0 0.8908 -7.2781 -0.2577 C 0 0 0 0 0 0 1.8488 -6.6283 -1.0698 C 0 0 0 0 0 0 3.2149 -6.9911 -0.9300 C 0 0 0 0 0 0 3.5525 -8.0317 -0.0153 C 0 0 0 0 0 0 2.5289 -8.6707 0.7401 C 0 0 0 0 0 0 2.7525 -9.6518 1.6394 N 0 0 0 0 0 0 4.9468 -8.4314 0.1583 C 0 0 0 0 0 0 6.0436 -8.7580 0.3040 N 0 0 0 0 0 0 4.2627 -6.2631 -1.6818 C 0 0 0 0 0 0 4.8176 -5.0775 -1.1485 C 0 0 0 0 0 0 5.8026 -4.3619 -1.8562 C 0 0 0 0 0 0 6.2458 -4.8254 -3.1075 C 0 0 0 0 0 0 5.7036 -6.0061 -3.6475 C 0 0 0 0 0 0 4.7169 -6.7217 -2.9394 C 0 0 0 0 0 0 7.1877 -4.1374 -3.7903 F 0 0 0 0 0 0 1.4420 -5.5676 -1.9883 C 0 0 0 0 0 0 1.1202 -4.7257 -2.7114 N 0 0 0 0 0 0 5.0711 0.5974 -1.2560 H 0 0 0 0 0 0 6.7827 0.2051 -1.1490 H 0 0 0 0 0 0 5.7147 -0.8545 -2.0607 H 0 0 0 0 0 0 4.9352 -2.2866 2.1404 H 0 0 0 0 0 0 2.8280 -3.4743 2.5976 H 0 0 0 0 0 0 1.3092 -2.2033 -1.2561 H 0 0 0 0 0 0 3.3955 -1.0286 -1.6954 H 0 0 0 0 0 0 -0.1050 -3.3000 0.3628 H 0 0 0 0 0 0 -1.0538 -6.0857 2.1984 H 0 0 0 0 0 0 -1.6111 -4.8329 1.1120 H 0 0 0 0 0 0 2.0278 -10.0464 2.2231 H 0 0 0 0 0 0 3.6894 -9.9727 1.8600 H 0 0 0 0 0 0 4.4880 -4.6973 -0.1916 H 0 0 0 0 0 0 6.2197 -3.4535 -1.4437 H 0 0 0 0 0 0 6.0492 -6.3549 -4.6105 H 0 0 0 0 0 0 4.3115 -7.6222 -3.3784 H 0 0 0 0 0 0 1.2493 -8.2722 0.5778 N 0 3 0 0 0 0 0.4958 -8.6754 1.1386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 2 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 3 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 29 30 3 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03088902 > 18.7783 > 9.92942e-05 > 1 > ZINC03088902-1004 $$$$ ZINC03100201 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.6829 3.3599 -0.3670 C 0 0 0 0 0 0 4.2241 2.9666 -0.2598 C 0 0 0 0 0 0 3.5856 2.3218 -1.3412 C 0 0 0 0 0 0 2.2273 1.9585 -1.2439 C 0 0 0 0 0 0 1.5126 2.2420 -0.0648 C 0 0 0 0 0 0 2.1415 2.8892 1.0166 C 0 0 0 0 0 0 3.5000 3.2514 0.9182 C 0 0 0 0 0 0 -0.2142 1.7730 0.0469 S 0 0 0 0 0 0 -0.8649 2.0258 -1.2471 O 0 0 0 0 0 0 -0.8003 2.2741 1.2993 O 0 0 0 0 0 0 -0.2006 0.0567 0.1882 N 0 0 0 0 0 0 0.4691 -0.6502 1.1748 C 0 0 0 0 0 0 1.5149 -0.1973 1.8756 N 0 0 0 0 0 0 1.9461 -1.1710 2.7681 C 0 0 0 0 0 0 3.0119 -1.0596 3.6842 C 0 0 0 0 0 0 3.3552 -2.1240 4.5386 C 0 0 0 0 0 0 2.6398 -3.3393 4.4947 C 0 0 0 0 0 0 1.5622 -3.4708 3.5859 C 0 0 0 0 0 0 1.2276 -2.3994 2.7375 C 0 0 0 0 0 0 -0.0471 -2.3032 1.5260 S 0 0 0 0 0 0 3.0393 -4.3627 5.3979 N 0 0 0 0 0 0 2.7018 -5.6640 5.4252 C 0 0 0 0 0 0 2.0256 -6.2333 4.5704 O 0 0 0 0 0 0 3.3114 -6.4399 6.5574 C 0 0 0 0 0 0 3.4538 -5.8679 7.8440 C 0 0 0 0 0 0 4.0178 -6.6142 8.8977 C 0 0 0 0 0 0 4.4353 -7.9413 8.6791 C 0 0 0 0 0 0 4.2825 -8.5230 7.4059 C 0 0 0 0 0 0 3.7171 -7.7769 6.3532 C 0 0 0 0 0 0 4.9715 -8.6496 9.6806 N 0 0 0 0 0 0 5.7727 4.3577 -0.7972 H 0 0 0 0 0 0 6.1596 3.3645 0.6136 H 0 0 0 0 0 0 6.2290 2.6616 -1.0021 H 0 0 0 0 0 0 4.1318 2.1051 -2.2482 H 0 0 0 0 0 0 1.7247 1.4665 -2.0637 H 0 0 0 0 0 0 1.5778 3.0948 1.9149 H 0 0 0 0 0 0 3.9800 3.7473 1.7495 H 0 0 0 0 0 0 -0.9949 -0.3940 -0.2327 H 0 0 0 0 0 0 3.5658 -0.1343 3.7186 H 0 0 0 0 0 0 4.1801 -1.9961 5.2252 H 0 0 0 0 0 0 0.9761 -4.3759 3.5191 H 0 0 0 0 0 0 3.6983 -4.1002 6.1130 H 0 0 0 0 0 0 3.1195 -4.8599 8.0406 H 0 0 0 0 0 0 4.1208 -6.1606 9.8728 H 0 0 0 0 0 0 4.5926 -9.5416 7.2237 H 0 0 0 0 0 0 3.5958 -8.2329 5.3805 H 0 0 0 0 0 0 5.1302 -9.6415 9.5774 H 0 0 0 0 0 0 4.9360 -8.3085 10.6301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03100201 > -23.0331 > 5.67129e-05 > 1 > ZINC03100201-1005 $$$$ ZINC03110756 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.3145 -2.6371 -0.0502 C 0 0 0 0 0 0 2.2340 -1.6118 0.2001 C 0 0 0 0 0 0 1.8587 -0.3239 0.2604 N 0 0 0 0 0 0 0.5793 -0.0718 0.0674 C 0 0 0 0 0 0 -0.3819 -0.9489 -0.1717 N 0 0 0 0 0 0 -0.0146 -2.2386 -0.2341 C 0 0 0 0 0 0 0.2265 1.2441 0.1335 N 0 0 0 0 0 0 -1.1135 1.7953 0.0968 C 0 0 0 0 0 0 -1.0557 3.3281 0.0772 C 0 0 1 0 0 0 -0.5617 3.6623 -0.8371 H 0 0 0 0 0 0 -2.4599 3.9525 0.1634 C 0 0 0 0 0 0 -2.3905 5.3102 -0.2485 O 0 0 0 0 0 0 -3.5457 6.0599 -0.2355 C 0 0 0 0 0 0 -4.8224 5.5591 0.1187 C 0 0 0 0 0 0 -5.9519 6.4014 0.1012 C 0 0 0 0 0 0 -5.8290 7.7625 -0.2709 C 0 0 0 0 0 0 -4.5581 8.2541 -0.6232 C 0 0 0 0 0 0 -3.4299 7.4128 -0.6057 C 0 0 0 0 0 0 -6.8765 8.6554 -0.3180 O 0 0 0 0 0 0 -8.1658 8.2078 0.0761 C 0 0 0 0 0 0 -9.1626 9.3741 -0.0468 C 0 0 1 0 0 0 -8.9658 9.9289 -0.9662 H 0 0 0 0 0 0 -10.6155 8.8817 -0.0472 C 0 0 0 0 0 0 -11.5263 10.0092 -0.0448 N 0 0 0 0 0 0 -12.8867 9.9709 -0.1348 C 0 0 0 0 0 0 -13.4490 8.7957 -0.3664 N 0 0 0 0 0 0 -14.7885 8.7789 -0.4532 C 0 0 0 0 0 0 -15.5526 9.9417 -0.3013 C 0 0 0 0 0 0 -14.8367 11.1193 -0.0560 C 0 0 0 0 0 0 -13.4966 11.1280 0.0289 N 0 0 0 0 0 0 -9.0303 10.2441 1.0655 O 0 0 0 0 0 0 -0.2819 3.7184 1.2000 O 0 0 0 0 0 0 1.6131 -3.6730 -0.0993 H 0 0 0 0 0 0 3.2812 -1.8261 0.3549 H 0 0 0 0 0 0 -0.7922 -2.9615 -0.4316 H 0 0 0 0 0 0 0.9642 1.8850 0.3908 H 0 0 0 0 0 0 -1.6271 1.4227 -0.7910 H 0 0 0 0 0 0 -1.6684 1.4297 0.9616 H 0 0 0 0 0 0 -3.1287 3.4202 -0.5152 H 0 0 0 0 0 0 -2.8639 3.8603 1.1730 H 0 0 0 0 0 0 -4.9654 4.5297 0.4069 H 0 0 0 0 0 0 -6.9034 5.9748 0.3769 H 0 0 0 0 0 0 -4.4483 9.2901 -0.9087 H 0 0 0 0 0 0 -2.4628 7.8094 -0.8780 H 0 0 0 0 0 0 -8.4723 7.4048 -0.5965 H 0 0 0 0 0 0 -8.1583 7.8096 1.0921 H 0 0 0 0 0 0 -10.8095 8.2697 -0.9295 H 0 0 0 0 0 0 -10.8240 8.2588 0.8235 H 0 0 0 0 0 0 -11.1271 10.9030 0.2063 H 0 0 0 0 0 0 -15.2561 7.8244 -0.6447 H 0 0 0 0 0 0 -16.6295 9.9316 -0.3701 H 0 0 0 0 0 0 -15.3433 12.0641 0.0749 H 0 0 0 0 0 0 -9.1867 9.7499 1.8551 H 0 0 0 0 0 0 -0.7267 3.4382 1.9848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03110756 > 9_S_32_11_8_10 > 21_R_31_20_23_22 > -265.078 > 9.8171e-05 > 1 > 9_S_32_11_8_10 > 21_R_31_20_23_22 > 9_S_32_11_8_10 > 21_R_31_20_23_22 > ZINC03110756-1006 $$$$ ZINC03112416 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.2785 5.1195 -6.1976 C 0 0 0 0 0 0 -5.3105 4.3275 -5.3436 C 0 0 0 0 0 0 -4.0686 4.8857 -4.9710 C 0 0 0 0 0 0 -3.1782 4.1539 -4.1598 C 0 0 0 0 0 0 -3.5373 2.8638 -3.7199 C 0 0 0 0 0 0 -4.7680 2.2967 -4.1027 C 0 0 0 0 0 0 -5.6554 3.0285 -4.9159 C 0 0 0 0 0 0 -2.4780 1.9297 -2.6077 S 0 0 0 0 0 0 -1.4962 1.2089 -3.4264 O 0 0 0 0 0 0 -3.3344 1.2173 -1.6452 O 0 0 0 0 0 0 -1.6004 3.1011 -1.7090 N 0 0 2 0 0 0 -2.1625 3.7227 -0.5002 C 0 0 1 0 0 0 -2.3849 2.9221 0.2072 H 0 0 0 0 0 0 -1.1147 4.6492 0.1584 C 0 0 0 0 0 0 0.1419 3.9189 0.6048 C 0 0 0 0 0 0 0.1276 3.1452 1.7849 C 0 0 0 0 0 0 1.2893 2.4662 2.2007 C 0 0 0 0 0 0 2.4705 2.5592 1.4399 C 0 0 0 0 0 0 2.4900 3.3325 0.2633 C 0 0 0 0 0 0 1.3289 4.0122 -0.1532 C 0 0 0 0 0 0 -3.4736 4.4715 -0.7626 C 0 0 0 0 0 0 -3.4536 5.6706 -1.0380 O 0 0 0 0 0 0 -4.5906 3.7312 -0.7416 N 0 0 0 0 0 0 -5.7946 4.1772 -1.1676 N 0 0 0 0 0 0 -6.7230 3.3019 -1.3188 C 0 0 0 0 0 0 -8.0409 3.6518 -1.8697 C 0 0 0 0 0 0 -8.3382 4.9655 -2.3027 C 0 0 0 0 0 0 -9.6024 5.2716 -2.8433 C 0 0 0 0 0 0 -10.5800 4.2644 -2.9569 C 0 0 0 0 0 0 -10.2921 2.9551 -2.5304 C 0 0 0 0 0 0 -9.0280 2.6496 -1.9891 C 0 0 0 0 0 0 -11.8067 4.5453 -3.4790 O 0 0 0 0 0 0 -6.2402 4.7742 -7.2309 H 0 0 0 0 0 0 -7.2986 4.9990 -5.8312 H 0 0 0 0 0 0 -6.0403 6.1835 -6.1819 H 0 0 0 0 0 0 -3.7986 5.8815 -5.2926 H 0 0 0 0 0 0 -2.2389 4.5919 -3.8612 H 0 0 0 0 0 0 -5.0288 1.3079 -3.7549 H 0 0 0 0 0 0 -6.6046 2.5956 -5.1981 H 0 0 0 0 0 0 -1.0289 3.7072 -2.2905 H 0 0 0 0 0 0 -1.5496 5.1389 1.0316 H 0 0 0 0 0 0 -0.8400 5.4571 -0.5218 H 0 0 0 0 0 0 -0.7737 3.0662 2.3753 H 0 0 0 0 0 0 1.2742 1.8719 3.1028 H 0 0 0 0 0 0 3.3609 2.0362 1.7576 H 0 0 0 0 0 0 3.3958 3.4023 -0.3212 H 0 0 0 0 0 0 1.3556 4.6010 -1.0584 H 0 0 0 0 0 0 -4.5071 2.7328 -0.5861 H 0 0 0 0 0 0 -6.5427 2.2585 -1.0534 H 0 0 0 0 0 0 -7.5945 5.7467 -2.2262 H 0 0 0 0 0 0 -9.8066 6.2814 -3.1670 H 0 0 0 0 0 0 -11.0433 2.1834 -2.6187 H 0 0 0 0 0 0 -8.8239 1.6383 -1.6686 H 0 0 0 0 0 0 -11.9270 5.4535 -3.7093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03112416 > 12_S_11_21_14_13 > -21.4879 > 0.000126253 > 1 > 11_S_8_12_40 > 12_S_11_21_14_13 > 11_S_8_12_40 > 12_S_11_21_14_13 > ZINC03112416-1007 $$$$ ZINC03112743 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.7993 -0.2430 2.6048 C 0 0 0 0 0 0 -0.2443 0.4806 1.9763 O 0 0 0 0 0 0 -0.6605 1.6384 2.5191 C 0 0 0 0 0 0 -0.1793 2.1200 3.5458 O 0 0 0 0 0 0 -1.7643 2.2830 1.7478 C 0 0 0 0 0 0 -2.2857 1.7102 0.5627 C 0 0 0 0 0 0 -3.3270 2.3464 -0.1428 C 0 0 0 0 0 0 -3.8590 3.5689 0.3154 C 0 0 0 0 0 0 -3.3544 4.1336 1.5086 C 0 0 0 0 0 0 -2.3132 3.4990 2.2137 C 0 0 0 0 0 0 -4.9454 4.2131 -0.4481 C 0 0 0 0 0 0 -4.9972 5.4559 -0.7893 N 0 0 0 0 0 0 -3.9349 6.2645 -0.5421 N 0 0 0 0 0 0 -3.8980 7.5814 -0.7895 C 0 0 0 0 0 0 -4.8508 8.2299 -1.2189 O 0 0 0 0 0 0 -2.6155 8.2592 -0.4038 C 0 0 0 0 0 0 -1.3696 7.6012 -0.5341 C 0 0 0 0 0 0 -0.1803 8.2605 -0.1698 C 0 0 0 0 0 0 -0.2260 9.5778 0.3225 C 0 0 0 0 0 0 -1.4616 10.2477 0.4483 C 0 0 0 0 0 0 -2.6481 9.5889 0.0685 C 0 0 0 0 0 0 -1.5337 11.5050 0.9163 N 0 0 0 0 0 0 -0.6083 12.2426 2.1684 S 0 0 0 0 0 0 0.7599 12.3718 1.6453 O 0 0 0 0 0 0 -1.3951 13.4175 2.5680 O 0 0 0 0 0 0 -0.6509 11.0261 3.4837 C 0 0 0 0 0 0 -1.8080 10.9084 4.2780 C 0 0 0 0 0 0 -1.8566 9.9388 5.3002 C 0 0 0 0 0 0 -0.7500 9.0932 5.5213 C 0 0 0 0 0 0 0.4066 9.2151 4.7239 C 0 0 0 0 0 0 0.4577 10.1844 3.7017 C 0 0 0 0 0 0 1.7119 0.3528 2.6518 H 0 0 0 0 0 0 0.5179 -0.5287 3.6193 H 0 0 0 0 0 0 1.0138 -1.1513 2.0419 H 0 0 0 0 0 0 -1.8941 0.7778 0.1810 H 0 0 0 0 0 0 -3.7085 1.8930 -1.0472 H 0 0 0 0 0 0 -3.7728 5.0518 1.8976 H 0 0 0 0 0 0 -1.9397 3.9480 3.1242 H 0 0 0 0 0 0 -5.7715 3.5723 -0.7588 H 0 0 0 0 0 0 -3.1269 5.8190 -0.1359 H 0 0 0 0 0 0 -1.3109 6.5965 -0.9282 H 0 0 0 0 0 0 0.7719 7.7613 -0.2773 H 0 0 0 0 0 0 0.6986 10.0731 0.5815 H 0 0 0 0 0 0 -3.6021 10.0921 0.1487 H 0 0 0 0 0 0 -2.4000 11.9906 0.7509 H 0 0 0 0 0 0 -2.6475 11.5640 4.0968 H 0 0 0 0 0 0 -2.7409 9.8453 5.9144 H 0 0 0 0 0 0 -0.7874 8.3507 6.3062 H 0 0 0 0 0 0 1.2541 8.5672 4.8966 H 0 0 0 0 0 0 1.3377 10.2881 3.0834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03112743 > 8.28919 > 7.75365e-05 > 1 > ZINC03112743-1008 $$$$ ZINC03130382 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.8540 4.6809 1.7606 C 0 0 0 0 0 0 1.7163 3.1903 2.0908 C 0 0 0 0 0 0 -0.0033 2.7517 2.4812 S 0 0 0 0 0 0 0.1147 1.0098 2.8474 C 0 0 0 0 0 0 -1.0128 0.4384 3.2476 N 0 0 0 0 0 0 -0.9610 -0.8702 3.5309 C 0 0 0 0 0 0 0.2264 -1.6013 3.4019 C 0 0 0 0 0 0 1.3424 -0.8802 2.9660 C 0 0 0 0 0 0 1.2950 0.4271 2.6877 N 0 0 0 0 0 0 2.5602 -1.4795 2.8044 O 0 0 0 0 0 0 2.7930 -2.0434 1.5793 C 0 0 0 0 0 0 3.9511 -2.6478 1.2403 C 0 0 0 0 0 0 4.1428 -3.2222 -0.1042 C 0 0 0 0 0 0 4.7914 -4.4683 -0.2666 C 0 0 0 0 0 0 4.9658 -5.0251 -1.5486 C 0 0 0 0 0 0 4.4898 -4.3429 -2.6838 C 0 0 0 0 0 0 3.8371 -3.1051 -2.5342 C 0 0 0 0 0 0 3.6625 -2.5502 -1.2513 C 0 0 0 0 0 0 5.0680 -2.7464 2.0603 N 0 0 0 0 0 0 5.1541 -2.1526 3.3139 N 0 0 0 0 0 0 6.2518 -2.2790 4.0661 C 0 0 0 0 0 0 7.2444 -2.9003 3.6843 O 0 0 0 0 0 0 6.2358 -1.5480 5.3789 C 0 0 0 0 0 0 5.0315 -1.3580 6.0984 C 0 0 0 0 0 0 5.0397 -0.6808 7.3337 C 0 0 0 0 0 0 6.2485 -0.1974 7.8669 C 0 0 0 0 0 0 7.4542 -0.3951 7.1662 C 0 0 0 0 0 0 7.4460 -1.0716 5.9303 C 0 0 0 0 0 0 6.2414 0.4552 9.0632 O 0 0 0 0 0 0 -2.2494 -1.5178 3.9876 C 0 0 0 0 0 0 2.8884 4.9344 1.5282 H 0 0 0 0 0 0 1.2424 4.9500 0.8990 H 0 0 0 0 0 0 1.5393 5.2995 2.6015 H 0 0 0 0 0 0 2.0530 2.5867 1.2472 H 0 0 0 0 0 0 2.3479 2.9341 2.9421 H 0 0 0 0 0 0 0.2880 -2.6568 3.6224 H 0 0 0 0 0 0 1.9460 -1.9600 0.9099 H 0 0 0 0 0 0 5.1492 -5.0127 0.5955 H 0 0 0 0 0 0 5.4622 -5.9783 -1.6601 H 0 0 0 0 0 0 4.6238 -4.7692 -3.6678 H 0 0 0 0 0 0 3.4716 -2.5788 -3.4042 H 0 0 0 0 0 0 3.1681 -1.5944 -1.1553 H 0 0 0 0 0 0 5.9324 -3.1509 1.7147 H 0 0 0 0 0 0 4.3608 -1.5905 3.5878 H 0 0 0 0 0 0 4.0930 -1.7346 5.7190 H 0 0 0 0 0 0 4.1175 -0.5356 7.8778 H 0 0 0 0 0 0 8.3915 -0.0365 7.5653 H 0 0 0 0 0 0 8.3752 -1.2264 5.3993 H 0 0 0 0 0 0 7.0973 0.7363 9.3468 H 0 0 0 0 0 0 -2.8467 -1.8124 3.1249 H 0 0 0 0 0 0 -2.0499 -2.4033 4.5907 H 0 0 0 0 0 0 -2.8362 -0.8227 4.5891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03130382 > -107.892 > 7.76481e-05 > 1 > ZINC03130382-1009 $$$$ ZINC03144880 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.6374 -6.8931 5.0989 C 0 0 0 0 0 0 0.3372 -7.0845 3.8005 C 0 0 0 0 0 0 0.3397 -8.4354 3.2058 C 0 0 0 0 0 0 -0.3730 -9.4744 3.8431 C 0 0 0 0 0 0 -0.3933 -10.7728 3.3003 C 0 0 0 0 0 0 0.3054 -11.0500 2.1101 C 0 0 0 0 0 0 1.0274 -10.0259 1.4703 C 0 0 0 0 0 0 1.0505 -8.7280 2.0146 C 0 0 0 0 0 0 1.7814 -7.7648 1.3836 O 0 0 0 0 0 0 -1.0942 -11.7548 3.9347 O 0 0 0 0 0 0 -0.0486 -6.0703 2.9368 N 0 0 0 0 0 0 -0.1692 -4.7413 3.3283 N 0 0 0 0 0 0 -0.6836 -3.8361 2.4894 C 0 0 0 0 0 0 -1.0648 -4.1359 1.3569 O 0 0 0 0 0 0 -0.8005 -2.3960 2.9827 C 0 0 0 0 0 0 -0.4964 -1.4941 1.8810 N 0 0 0 0 0 0 0.4608 -0.5584 1.8817 C 0 0 0 0 0 0 1.1335 -0.3172 2.8828 O 0 0 0 0 0 0 0.7026 0.2244 0.5711 C 0 0 0 0 0 0 0.0429 1.6107 0.5710 C 0 0 0 0 0 0 -1.2239 1.8479 1.1603 C 0 0 0 0 0 0 -1.7995 3.1327 1.1251 C 0 0 0 0 0 0 -1.1199 4.1935 0.4982 C 0 0 0 0 0 0 0.1354 3.9677 -0.0961 C 0 0 0 0 0 0 0.7116 2.6833 -0.0608 C 0 0 0 0 0 0 0.3734 -0.6230 -0.6645 C 0 0 0 0 0 0 -0.8562 -0.4883 -1.3525 C 0 0 0 0 0 0 -1.1402 -1.2965 -2.4701 C 0 0 0 0 0 0 -0.2002 -2.2462 -2.9116 C 0 0 0 0 0 0 1.0268 -2.3849 -2.2367 C 0 0 0 0 0 0 1.3126 -1.5757 -1.1204 C 0 0 0 0 0 0 0.9136 -7.7284 5.7276 H 0 0 0 0 0 0 0.6199 -5.9216 5.5674 H 0 0 0 0 0 0 -0.9197 -9.2732 4.7526 H 0 0 0 0 0 0 0.3003 -12.0404 1.6802 H 0 0 0 0 0 0 1.5719 -10.2364 0.5616 H 0 0 0 0 0 0 1.7831 -6.9586 1.8826 H 0 0 0 0 0 0 -1.0593 -12.5925 3.4992 H 0 0 0 0 0 0 -0.4379 -6.2857 2.0198 H 0 0 0 0 0 0 0.1575 -4.5160 4.2560 H 0 0 0 0 0 0 -0.1465 -2.2347 3.8415 H 0 0 0 0 0 0 -1.8225 -2.2179 3.3169 H 0 0 0 0 0 0 -0.9198 -1.7220 0.9893 H 0 0 0 0 0 0 1.7789 0.4017 0.5435 H 0 0 0 0 0 0 -1.7689 1.0494 1.6422 H 0 0 0 0 0 0 -2.7643 3.3046 1.5797 H 0 0 0 0 0 0 -1.5617 5.1792 0.4716 H 0 0 0 0 0 0 0.6573 4.7800 -0.5811 H 0 0 0 0 0 0 1.6731 2.5228 -0.5272 H 0 0 0 0 0 0 -1.5930 0.2344 -1.0333 H 0 0 0 0 0 0 -2.0814 -1.1878 -2.9893 H 0 0 0 0 0 0 -0.4201 -2.8682 -3.7672 H 0 0 0 0 0 0 1.7482 -3.1153 -2.5738 H 0 0 0 0 0 0 2.2565 -1.6979 -0.6081 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03144880 > -3.30015 > 0.00012126 > 1 > ZINC03144880-1010 $$$$ ZINC03145874 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.3116 5.2433 -0.0965 C 0 0 0 0 0 0 -7.7229 3.9588 -0.4997 C 0 0 0 0 0 0 -6.8347 2.8700 -0.3963 C 0 0 0 0 0 0 -5.5257 3.0560 0.1011 C 0 0 0 0 0 0 -5.1263 4.3485 0.5202 C 0 0 0 0 0 0 -6.0149 5.4370 0.4163 C 0 0 0 0 0 0 -4.5976 1.8787 0.2151 C 0 0 0 0 0 0 -5.0495 0.7552 0.4311 O 0 0 0 0 0 0 -3.3055 2.1761 0.0131 N 0 0 0 0 0 0 -2.1511 1.3837 0.0642 C 0 0 0 0 0 0 -2.1355 0.0341 0.2722 C 0 0 0 0 0 0 -0.9793 -0.8713 0.4352 C 0 0 0 0 0 0 -0.6397 -1.2935 1.7373 C 0 0 0 0 0 0 0.4503 -2.1597 1.9495 C 0 0 0 0 0 0 1.2056 -2.6191 0.8544 C 0 0 0 0 0 0 0.8569 -2.2302 -0.4519 C 0 0 0 0 0 0 -0.2459 -1.3800 -0.6647 C 0 0 0 0 0 0 -0.5517 -0.9953 -1.9376 O 0 0 0 0 0 0 -0.9632 2.2213 -0.1089 C 0 0 0 0 0 0 -0.9269 3.4086 0.2259 O 0 0 0 0 0 0 0.0291 1.6150 -0.7642 N 0 0 0 0 0 0 1.2511 2.1161 -1.0620 N 0 0 0 0 0 0 2.0030 1.2640 -1.6682 C 0 0 0 0 0 0 3.3773 1.5008 -2.1297 C 0 0 0 0 0 0 4.0115 2.7431 -1.9127 C 0 0 0 0 0 0 5.3340 2.9692 -2.3565 C 0 0 0 0 0 0 6.0201 1.9305 -3.0254 C 0 0 0 0 0 0 5.3965 0.6896 -3.2466 C 0 0 0 0 0 0 4.0817 0.4679 -2.8042 C 0 0 0 0 0 0 5.9897 4.2708 -2.1250 N 0 3 0 0 0 0 7.1408 4.4249 -2.5264 O 0 0 0 0 0 0 5.3616 5.1497 -1.5409 O 0 5 0 0 0 0 -7.9922 6.0785 -0.1752 H 0 0 0 0 0 0 -8.7197 3.8056 -0.8870 H 0 0 0 0 0 0 -7.1560 1.8838 -0.7025 H 0 0 0 0 0 0 -4.1409 4.5175 0.9321 H 0 0 0 0 0 0 -5.7008 6.4207 0.7345 H 0 0 0 0 0 0 -3.0901 3.1491 -0.1570 H 0 0 0 0 0 0 -3.0681 -0.4976 0.3559 H 0 0 0 0 0 0 -1.2077 -0.9343 2.5828 H 0 0 0 0 0 0 0.7166 -2.4595 2.9524 H 0 0 0 0 0 0 2.0599 -3.2616 1.0098 H 0 0 0 0 0 0 1.4600 -2.5690 -1.2848 H 0 0 0 0 0 0 0.1356 -1.2352 -2.5531 H 0 0 0 0 0 0 -0.1294 0.6592 -1.0761 H 0 0 0 0 0 0 1.6205 0.2668 -1.8735 H 0 0 0 0 0 0 3.4768 3.5287 -1.4002 H 0 0 0 0 0 0 7.0304 2.0792 -3.3736 H 0 0 0 0 0 0 5.9225 -0.1027 -3.7584 H 0 0 0 0 0 0 3.5253 -0.7608 -3.0492 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 3 30 1 32 -1 50 -1 M END > ZINC03145874 > -8.34128 > 0.000100389 > 1 > ZINC03145874-1011 $$$$ ZINC03147128 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.9313 -5.9485 1.6806 C 0 0 0 0 0 0 -4.5423 -6.0864 1.5044 C 0 0 0 0 0 0 -3.7414 -4.9462 1.2982 C 0 0 0 0 0 0 -4.3151 -3.6561 1.2668 C 0 0 0 0 0 0 -5.7135 -3.5295 1.4425 C 0 0 0 0 0 0 -6.5157 -4.6688 1.6495 C 0 0 0 0 0 0 -3.4338 -2.4967 1.0369 C 0 0 0 0 0 0 -3.8205 -1.2191 0.8649 C 0 0 0 0 0 0 -2.8681 -0.1386 0.6528 C 0 0 0 0 0 0 -3.1412 1.1747 0.4597 C 0 0 0 0 0 0 -4.5190 1.6897 0.5025 C 0 0 0 0 0 0 -5.3395 1.4042 1.3734 O 0 0 0 0 0 0 -4.8113 2.5313 -0.4973 N 0 0 0 0 0 0 -6.0026 3.1519 -0.6700 N 0 0 0 0 0 0 -6.1088 3.9193 -1.6947 C 0 0 0 0 0 0 -7.3144 4.6533 -2.0154 C 0 0 0 0 0 0 -7.3236 5.4404 -3.1236 C 0 0 0 0 0 0 -8.5238 6.1962 -3.4757 C 0 0 0 0 0 0 -8.6367 6.9345 -4.4504 O 0 0 0 0 0 0 -9.5984 6.0324 -2.6026 N 0 0 0 0 0 0 -10.4453 6.5369 -2.8116 H 0 0 0 0 0 0 -9.5975 5.2310 -1.4700 C 0 0 0 0 0 0 -10.5795 5.1335 -0.7460 O 0 0 0 0 0 0 -8.4231 4.5439 -1.1987 N 0 0 0 0 0 0 -8.3961 3.9503 -0.3782 H 0 0 0 0 0 0 -2.0449 2.0394 0.3001 N 0 0 0 0 0 0 -1.7450 2.8082 -0.7595 C 0 0 0 0 0 0 -2.4591 2.9150 -1.7581 O 0 0 0 0 0 0 -0.4857 3.6134 -0.6238 C 0 0 0 0 0 0 0.6503 3.0900 0.0393 C 0 0 0 0 0 0 1.8275 3.8569 0.1463 C 0 0 0 0 0 0 1.8830 5.1465 -0.4152 C 0 0 0 0 0 0 0.7638 5.6673 -1.0916 C 0 0 0 0 0 0 -0.4133 4.9011 -1.1998 C 0 0 0 0 0 0 -6.5476 -6.8217 1.8394 H 0 0 0 0 0 0 -4.0901 -7.0672 1.5267 H 0 0 0 0 0 0 -2.6770 -5.0703 1.1622 H 0 0 0 0 0 0 -6.1936 -2.5630 1.4294 H 0 0 0 0 0 0 -7.5818 -4.5583 1.7854 H 0 0 0 0 0 0 -2.3763 -2.7170 1.0136 H 0 0 0 0 0 0 -4.8748 -0.9913 0.8839 H 0 0 0 0 0 0 -1.8273 -0.4289 0.6411 H 0 0 0 0 0 0 -4.0833 2.7235 -1.1849 H 0 0 0 0 0 0 -5.2811 4.0635 -2.3929 H 0 0 0 0 0 0 -6.4597 5.5313 -3.7681 H 0 0 0 0 0 0 -1.3765 2.0441 1.0535 H 0 0 0 0 0 0 0.6395 2.0946 0.4592 H 0 0 0 0 0 0 2.6929 3.4541 0.6534 H 0 0 0 0 0 0 2.7869 5.7335 -0.3350 H 0 0 0 0 0 0 0.8092 6.6535 -1.5315 H 0 0 0 0 0 0 -1.2659 5.3060 -1.7274 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 M END > ZINC03147128 > -31.2798 > 0.000109711 > 1 > ZINC03147128-1012 $$$$ ZINC03154786 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.5448 3.0880 -8.1020 C 0 0 0 0 0 0 -4.2182 4.0038 -7.2708 C 0 0 0 0 0 0 -3.7186 4.2903 -5.9851 C 0 0 0 0 0 0 -2.5466 3.6587 -5.5218 C 0 0 0 0 0 0 -1.8705 2.7465 -6.3604 C 0 0 0 0 0 0 -2.3695 2.4606 -7.6461 C 0 0 0 0 0 0 -2.0808 3.9531 -4.2951 N 0 0 0 0 0 0 -1.3784 3.2916 -3.3578 C 0 0 0 0 0 0 -1.4774 1.8916 -3.2092 C 0 0 0 0 0 0 -0.7658 1.2413 -2.1819 C 0 0 0 0 0 0 0.0387 1.9976 -1.3066 C 0 0 0 0 0 0 0.1404 3.3955 -1.4444 C 0 0 0 0 0 0 -0.5654 4.0413 -2.4764 C 0 0 0 0 0 0 -0.4617 5.3694 -2.6491 N 0 0 0 0 0 0 0.9051 1.1847 0.0279 S 0 0 0 0 0 0 1.1175 -0.2200 -0.3562 O 0 0 0 0 0 0 2.0456 2.0313 0.4132 O 0 0 0 0 0 0 -0.2846 1.2201 1.3606 C 0 0 0 0 0 0 -0.3230 2.3241 2.2352 C 0 0 0 0 0 0 -1.2876 2.3654 3.2611 C 0 0 0 0 0 0 -2.2046 1.3028 3.4091 C 0 0 0 0 0 0 -2.1554 0.1974 2.5285 C 0 0 0 0 0 0 -1.1981 0.1570 1.4979 C 0 0 0 0 0 0 -3.0184 -0.8176 2.7006 N 0 0 0 0 0 0 -3.1707 1.3293 4.3448 N 0 0 0 0 0 0 -3.3004 1.8779 5.5656 C 0 0 0 0 0 0 -2.1828 2.0523 6.4100 C 0 0 0 0 0 0 -2.3419 2.6189 7.6897 C 0 0 0 0 0 0 -3.6197 3.0104 8.1337 C 0 0 0 0 0 0 -4.7379 2.8315 7.2966 C 0 0 0 0 0 0 -4.5788 2.2641 6.0170 C 0 0 0 0 0 0 -3.9277 2.8688 -9.0886 H 0 0 0 0 0 0 -5.1194 4.4873 -7.6183 H 0 0 0 0 0 0 -4.2485 4.9919 -5.3577 H 0 0 0 0 0 0 -0.9622 2.2667 -6.0264 H 0 0 0 0 0 0 -1.8472 1.7615 -8.2827 H 0 0 0 0 0 0 -2.3420 4.8646 -3.9444 H 0 0 0 0 0 0 -2.1086 1.3158 -3.8702 H 0 0 0 0 0 0 -0.8360 0.1701 -2.0595 H 0 0 0 0 0 0 0.7650 3.9513 -0.7605 H 0 0 0 0 0 0 0.3325 5.8237 -2.2232 H 0 0 0 0 0 0 -0.5956 5.6431 -3.6138 H 0 0 0 0 0 0 0.3827 3.1332 2.1132 H 0 0 0 0 0 0 -1.3301 3.2192 3.9213 H 0 0 0 0 0 0 -1.1460 -0.6779 0.8146 H 0 0 0 0 0 0 -2.7750 -1.6997 2.2751 H 0 0 0 0 0 0 -3.3071 -0.9171 3.6651 H 0 0 0 0 0 0 -3.9972 0.8654 3.9928 H 0 0 0 0 0 0 -1.1992 1.7464 6.0851 H 0 0 0 0 0 0 -1.4826 2.7497 8.3308 H 0 0 0 0 0 0 -3.7419 3.4450 9.1155 H 0 0 0 0 0 0 -5.7193 3.1300 7.6350 H 0 0 0 0 0 0 -5.4454 2.1369 5.3849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03154786 > -46.3905 > 6.9084e-05 > 1 > ZINC03154786-1013 $$$$ ZINC03169467 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.9164 4.0783 -5.3763 C 0 0 0 0 0 0 -6.9860 4.2662 -3.9705 O 0 0 0 0 0 0 -6.3751 5.3762 -3.4311 C 0 0 0 0 0 0 -6.4726 5.5425 -2.0364 C 0 0 0 0 0 0 -5.8774 6.6458 -1.3968 C 0 0 0 0 0 0 -5.1635 7.6030 -2.1478 C 0 0 0 0 0 0 -5.0736 7.4506 -3.5462 C 0 0 0 0 0 0 -5.6699 6.3461 -4.1851 C 0 0 0 0 0 0 -4.5739 8.6634 -1.5683 N 0 0 0 0 0 0 -3.9405 8.8298 0.0261 S 0 0 0 0 0 0 -5.0970 8.7896 0.9325 O 0 0 0 0 0 0 -3.0588 10.0028 -0.0485 O 0 0 0 0 0 0 -2.9422 7.3567 0.2389 C 0 0 0 0 0 0 -1.7087 7.2567 -0.4293 C 0 0 0 0 0 0 -0.9288 6.0918 -0.2847 C 0 0 0 0 0 0 -1.3667 5.0262 0.5375 C 0 0 0 0 0 0 -2.6174 5.1403 1.1915 C 0 0 0 0 0 0 -3.4015 6.3023 1.0492 C 0 0 0 0 0 0 -0.6132 3.9044 0.6411 N 0 0 0 0 0 0 0.0695 3.3240 -0.5101 C 0 0 0 0 0 0 0.4648 1.9536 -0.0106 C 0 0 0 0 0 0 1.0309 1.1096 -0.7060 O 0 0 0 0 0 0 0.0597 1.8502 1.3917 C 0 0 0 0 0 0 -0.5338 3.0207 1.7188 C 0 0 0 0 0 0 -0.9772 3.2925 3.0007 N 0 0 0 0 0 0 0.3974 0.7302 2.2966 C 0 0 0 0 0 0 1.0116 0.9716 3.5462 C 0 0 0 0 0 0 1.3188 -0.1020 4.4049 C 0 0 0 0 0 0 1.0151 -1.4219 4.0191 C 0 0 0 0 0 0 0.4082 -1.6685 2.7724 C 0 0 0 0 0 0 0.1009 -0.5958 1.9127 C 0 0 0 0 0 0 -5.8847 3.9704 -5.7137 H 0 0 0 0 0 0 -7.4472 3.1645 -5.6435 H 0 0 0 0 0 0 -7.3889 4.9023 -5.9126 H 0 0 0 0 0 0 -7.0171 4.8160 -1.4512 H 0 0 0 0 0 0 -5.9914 6.7501 -0.3282 H 0 0 0 0 0 0 -4.5401 8.1745 -4.1446 H 0 0 0 0 0 0 -5.5718 6.2660 -5.2565 H 0 0 0 0 0 0 -4.2725 9.4038 -2.1796 H 0 0 0 0 0 0 -1.3703 8.0750 -1.0479 H 0 0 0 0 0 0 0.0187 6.0331 -0.7991 H 0 0 0 0 0 0 -2.9992 4.3250 1.7879 H 0 0 0 0 0 0 -4.3561 6.3849 1.5481 H 0 0 0 0 0 0 0.9573 3.8942 -0.7822 H 0 0 0 0 0 0 -0.5937 3.2404 -1.3710 H 0 0 0 0 0 0 -0.8927 2.6046 3.7387 H 0 0 0 0 0 0 -1.2596 4.2179 3.2906 H 0 0 0 0 0 0 1.2642 1.9799 3.8415 H 0 0 0 0 0 0 1.7937 0.0863 5.3568 H 0 0 0 0 0 0 1.2534 -2.2461 4.6760 H 0 0 0 0 0 0 0.1805 -2.6810 2.4722 H 0 0 0 0 0 0 -0.3610 -0.7938 0.9558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03169467 > 26.2163 > 7.36035e-05 > 1 > ZINC03169467-1014 $$$$ ZINC03169682 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.7615 1.3104 0.2078 C 0 0 0 0 0 0 -2.0658 1.1628 -0.3028 C 0 0 0 0 0 0 -2.7576 2.3016 -0.7547 C 0 0 0 0 0 0 -0.9120 3.7104 -0.2108 C 0 0 0 0 0 0 -0.1787 2.5950 0.2541 C 0 0 0 0 0 0 -0.4312 4.9655 -0.2026 N 0 0 0 0 0 0 0.9157 5.4233 0.0901 C 0 0 0 0 0 0 0.9116 6.9595 0.1511 C 0 0 1 0 0 0 0.3793 7.2916 1.0455 H 0 0 0 0 0 0 2.3175 7.5807 0.1316 C 0 0 0 0 0 0 2.1475 8.9602 0.4211 O 0 0 0 0 0 0 3.2538 9.7809 0.4257 C 0 0 0 0 0 0 4.5797 9.3480 0.1781 C 0 0 0 0 0 0 5.6491 10.2678 0.1995 C 0 0 0 0 0 0 5.4135 11.6384 0.4690 C 0 0 0 0 0 0 4.0944 12.0604 0.7189 C 0 0 0 0 0 0 3.0279 11.1432 0.6975 C 0 0 0 0 0 0 6.3902 12.6091 0.5061 O 0 0 0 0 0 0 7.7352 12.2399 0.2410 C 0 0 0 0 0 0 8.5589 13.5360 0.3054 C 0 0 1 0 0 0 8.2889 14.0946 1.2047 H 0 0 0 0 0 0 10.0783 13.3029 0.2760 C 0 0 0 0 0 0 10.7391 14.5713 0.0236 N 0 0 0 0 0 0 12.0518 14.8587 0.0527 C 0 0 0 0 0 0 13.0336 13.9578 0.5241 C 0 0 0 0 0 0 14.3915 14.3422 0.5181 C 0 0 0 0 0 0 14.7446 15.6194 0.0405 C 0 0 0 0 0 0 13.7332 16.4826 -0.4194 C 0 0 0 0 0 0 8.2499 14.3167 -0.8358 O 0 0 0 0 0 0 0.2122 7.4056 -0.9974 O 0 0 0 0 0 0 -0.2155 0.4460 0.5602 H 0 0 0 0 0 0 -2.5322 0.1853 -0.3469 H 0 0 0 0 0 0 -3.7636 2.2720 -1.1597 H 0 0 0 0 0 0 0.8218 2.6996 0.6476 H 0 0 0 0 0 0 -0.9336 5.7100 -0.6794 H 0 0 0 0 0 0 1.2702 5.0073 1.0339 H 0 0 0 0 0 0 1.5837 5.0749 -0.6993 H 0 0 0 0 0 0 2.9403 7.1222 0.9017 H 0 0 0 0 0 0 2.7995 7.4277 -0.8360 H 0 0 0 0 0 0 4.8058 8.3143 -0.0325 H 0 0 0 0 0 0 6.6420 9.8935 0.0043 H 0 0 0 0 0 0 3.8948 13.1013 0.9293 H 0 0 0 0 0 0 2.0240 11.4923 0.8918 H 0 0 0 0 0 0 8.0772 11.5404 1.0058 H 0 0 0 0 0 0 7.8374 11.7594 -0.7340 H 0 0 0 0 0 0 10.4140 12.8717 1.2200 H 0 0 0 0 0 0 10.3417 12.6057 -0.5209 H 0 0 0 0 0 0 10.0897 15.1888 -0.4570 H 0 0 0 0 0 0 12.7712 12.9768 0.8925 H 0 0 0 0 0 0 15.1560 13.6662 0.8761 H 0 0 0 0 0 0 15.7815 15.9348 0.0275 H 0 0 0 0 0 0 13.9224 17.4804 -0.8008 H 0 0 0 0 0 0 7.3007 14.3208 -0.9242 H 0 0 0 0 0 0 0.3520 8.3463 -1.0632 H 0 0 0 0 0 0 -2.1602 3.5147 -0.6916 N 0 3 0 0 0 0 -2.7056 4.3117 -1.0292 H 0 0 0 0 0 0 12.4432 16.0725 -0.3954 N 0 3 0 0 0 0 11.7451 16.7376 -0.7372 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 55 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 57 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03169682 > 8_S_30_10_7_9 > 20_R_29_19_22_21 > 53.0379 > 7.76662e-05 > 1 > 8_S_30_10_7_9 > 20_R_29_19_22_21 > 8_S_30_10_7_9 > 20_R_29_19_22_21 > ZINC03169682-1015 $$$$ ZINC03169686 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.8017 1.3897 0.7430 C 0 0 0 0 0 0 2.0242 1.1950 0.0709 C 0 0 0 0 0 0 2.5977 2.2697 -0.6331 C 0 0 0 0 0 0 0.7942 3.7065 -0.0250 C 0 0 0 0 0 0 0.1806 2.6561 0.6945 C 0 0 0 0 0 0 0.2697 4.9403 -0.1215 N 0 0 0 0 0 0 -1.0369 5.4108 0.3035 C 0 0 0 0 0 0 -1.0822 6.9404 0.1553 C 0 0 2 0 0 0 -0.4379 7.4026 0.9068 H 0 0 0 0 0 0 -2.4984 7.5281 0.2639 C 0 0 0 0 0 0 -2.3404 8.9369 0.3415 O 0 0 0 0 0 0 -3.4636 9.7283 0.4405 C 0 0 0 0 0 0 -4.7944 9.2430 0.4380 C 0 0 0 0 0 0 -5.8823 10.1351 0.5412 C 0 0 0 0 0 0 -5.6605 11.5300 0.6509 C 0 0 0 0 0 0 -4.3357 12.0049 0.6536 C 0 0 0 0 0 0 -3.2509 11.1153 0.5488 C 0 0 0 0 0 0 -6.6562 12.4758 0.7590 O 0 0 0 0 0 0 -8.0110 12.0525 0.7277 C 0 0 0 0 0 0 -8.8635 13.3228 0.8772 C 0 0 1 0 0 0 -8.4899 14.0936 0.1992 H 0 0 0 0 0 0 -10.3624 13.0921 0.6244 C 0 0 0 0 0 0 -11.0975 14.2545 1.0909 N 0 0 0 0 0 0 -12.4011 14.5449 0.9388 C 0 0 0 0 0 0 -13.2715 13.7985 0.1123 C 0 0 0 0 0 0 -14.6282 14.1740 0.0114 C 0 0 0 0 0 0 -15.0915 15.2877 0.7386 C 0 0 0 0 0 0 -14.1887 16.0005 1.5490 C 0 0 0 0 0 0 -8.7469 13.7829 2.2121 O 0 0 0 0 0 0 -0.5755 7.2347 -1.1346 O 0 0 0 0 0 0 0.3471 0.5748 1.2896 H 0 0 0 0 0 0 2.5183 0.2306 0.0957 H 0 0 0 0 0 0 3.5355 2.2013 -1.1741 H 0 0 0 0 0 0 -0.7565 2.7970 1.2130 H 0 0 0 0 0 0 0.6692 5.6188 -0.7649 H 0 0 0 0 0 0 -1.7986 4.9443 -0.3233 H 0 0 0 0 0 0 -1.2351 5.1243 1.3371 H 0 0 0 0 0 0 -3.1100 7.2375 -0.5925 H 0 0 0 0 0 0 -2.9847 7.1664 1.1715 H 0 0 0 0 0 0 -5.0107 8.1891 0.3568 H 0 0 0 0 0 0 -6.8784 9.7207 0.5349 H 0 0 0 0 0 0 -4.1461 13.0655 0.7359 H 0 0 0 0 0 0 -2.2430 11.5049 0.5528 H 0 0 0 0 0 0 -8.2198 11.5727 -0.2301 H 0 0 0 0 0 0 -8.2289 11.3384 1.5242 H 0 0 0 0 0 0 -10.5451 12.9177 -0.4366 H 0 0 0 0 0 0 -10.7106 12.2143 1.1711 H 0 0 0 0 0 0 -10.5464 14.7271 1.8028 H 0 0 0 0 0 0 -12.9243 12.9434 -0.4490 H 0 0 0 0 0 0 -15.3081 13.6151 -0.6170 H 0 0 0 0 0 0 -16.1294 15.5935 0.6750 H 0 0 0 0 0 0 -14.4662 16.8683 2.1378 H 0 0 0 0 0 0 -7.8202 13.7648 2.4352 H 0 0 0 0 0 0 -0.7571 8.1551 -1.3041 H 0 0 0 0 0 0 1.9673 3.4676 -0.6529 N 0 3 0 0 0 0 2.4262 4.2178 -1.1755 H 0 0 0 0 0 0 -12.8957 15.6052 1.6160 N 0 3 0 0 0 0 -12.2785 16.1579 2.2162 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 55 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 57 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03169686 > 8_R_30_10_7_9 > 20_R_29_19_22_21 > 53.0107 > 7.23519e-05 > 1 > 8_R_30_10_7_9 > 20_R_29_19_22_21 > 8_R_30_10_7_9 > 20_R_29_19_22_21 > ZINC03169686-1016 $$$$ ZINC03175833 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -13.5655 -1.4270 0.7050 C 0 0 0 0 0 0 -12.5569 -2.0840 0.1011 C 0 0 0 0 0 0 -11.2121 -1.4925 -0.0308 C 0 0 0 0 0 0 -10.6510 -0.7324 1.0179 C 0 0 0 0 0 0 -9.3705 -0.1614 0.8867 C 0 0 0 0 0 0 -8.6283 -0.3274 -0.3008 C 0 0 0 0 0 0 -9.1876 -1.0872 -1.3553 C 0 0 0 0 0 0 -10.4675 -1.6586 -1.2193 C 0 0 0 0 0 0 -7.3404 0.2711 -0.3503 N 0 0 0 0 0 0 -6.5033 0.4601 -1.3835 C 0 0 0 0 0 0 -6.7272 0.1288 -2.5456 O 0 0 0 0 0 0 -5.1840 1.1583 -1.0391 C 0 0 0 0 0 0 -5.1489 1.4825 0.3525 O 0 0 0 0 0 0 -3.9290 2.1171 0.6210 N 0 0 0 0 0 0 -3.8338 2.4157 1.8512 C 0 0 0 0 0 0 -2.6785 3.0973 2.4916 C 0 0 0 0 0 0 -2.7518 3.3434 3.8827 C 0 0 0 0 0 0 -1.7000 3.9841 4.5653 C 0 0 0 0 0 0 -0.5530 4.3903 3.8616 C 0 0 0 0 0 0 -0.4623 4.1542 2.4783 C 0 0 0 0 0 0 -1.5112 3.5136 1.7900 C 0 0 0 0 0 0 -1.3507 3.3191 0.4467 O 0 0 0 0 0 0 -12.6668 -3.3733 -0.3956 N 0 0 0 0 0 0 -13.8290 -4.1315 -0.3001 N 0 0 0 0 0 0 -13.8040 -5.4507 -0.5207 C 0 0 0 0 0 0 -12.7757 -6.0459 -0.8447 O 0 0 0 0 0 0 -15.1267 -6.1557 -0.4288 C 0 0 0 0 0 0 -16.1075 -5.7529 0.5090 C 0 0 0 0 0 0 -17.3378 -6.4353 0.5898 C 0 0 0 0 0 0 -17.5943 -7.5298 -0.2577 C 0 0 0 0 0 0 -16.6174 -7.9477 -1.1812 C 0 0 0 0 0 0 -15.3871 -7.2662 -1.2618 C 0 0 0 0 0 0 -14.5464 -1.8571 0.8316 H 0 0 0 0 0 0 -13.4246 -0.4261 1.0868 H 0 0 0 0 0 0 -11.1979 -0.5943 1.9387 H 0 0 0 0 0 0 -8.9661 0.4094 1.7096 H 0 0 0 0 0 0 -8.6560 -1.2500 -2.2805 H 0 0 0 0 0 0 -10.8788 -2.2194 -2.0458 H 0 0 0 0 0 0 -6.9757 0.6552 0.5098 H 0 0 0 0 0 0 -5.0979 2.0587 -1.6500 H 0 0 0 0 0 0 -4.3602 0.4932 -1.3042 H 0 0 0 0 0 0 -4.6569 2.1629 2.5264 H 0 0 0 0 0 0 -3.6240 3.0396 4.4439 H 0 0 0 0 0 0 -1.7726 4.1641 5.6286 H 0 0 0 0 0 0 0.2578 4.8824 4.3793 H 0 0 0 0 0 0 0.4199 4.4668 1.9380 H 0 0 0 0 0 0 -2.0964 2.8812 0.0538 H 0 0 0 0 0 0 -11.8402 -3.8872 -0.6881 H 0 0 0 0 0 0 -14.6798 -3.6282 -0.1072 H 0 0 0 0 0 0 -15.9217 -4.9287 1.1822 H 0 0 0 0 0 0 -18.0835 -6.1243 1.3073 H 0 0 0 0 0 0 -18.5365 -8.0549 -0.1940 H 0 0 0 0 0 0 -16.8084 -8.7937 -1.8258 H 0 0 0 0 0 0 -14.6369 -7.5959 -1.9678 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03175833 > 26.6437 > 6.17241e-05 > 1 > ZINC03175833-1017 $$$$ ZINC03179194 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.9700 -3.9229 2.8804 C 0 0 0 0 0 0 4.1678 -2.7489 3.4243 C 0 0 0 0 0 0 4.3732 -2.3599 4.5705 O 0 0 0 0 0 0 3.2819 -2.1995 2.5760 N 0 0 0 0 0 0 2.4021 -1.1058 2.7967 C 0 0 0 0 0 0 1.9356 -0.7307 4.0816 C 0 0 0 0 0 0 1.0569 0.3610 4.2279 C 0 0 0 0 0 0 0.6360 1.0735 3.0910 C 0 0 0 0 0 0 1.0777 0.7008 1.8073 C 0 0 0 0 0 0 1.9541 -0.3927 1.6624 C 0 0 0 0 0 0 -0.4132 2.5132 3.2854 S 0 0 0 0 0 0 -1.2617 2.3654 4.4752 O 0 0 0 0 0 0 -0.9748 2.9101 1.9853 O 0 0 0 0 0 0 0.6937 3.7579 3.6617 N 0 0 0 0 0 0 1.9167 3.8440 3.1288 C 0 0 0 0 0 0 2.1014 4.4023 1.8399 C 0 0 0 0 0 0 3.3298 4.4935 1.2889 N 0 0 0 0 0 0 4.3728 4.0054 2.0028 C 0 0 0 0 0 0 5.6751 4.0622 1.4662 C 0 0 0 0 0 0 6.7767 3.5487 2.1772 C 0 0 0 0 0 0 6.5817 2.9670 3.4427 C 0 0 0 0 0 0 5.2870 2.9059 3.9924 C 0 0 0 0 0 0 4.1756 3.4191 3.2942 C 0 0 0 0 0 0 2.9423 3.3472 3.8492 N 0 0 0 0 0 0 1.0378 4.8105 1.1200 N 0 0 0 0 0 0 0.8637 5.3681 -0.0916 C 0 0 0 0 0 0 1.7137 6.3899 -0.5656 C 0 0 0 0 0 0 1.4947 6.9655 -1.8314 C 0 0 0 0 0 0 0.4189 6.5277 -2.6274 C 0 0 0 0 0 0 -0.4366 5.5139 -2.1551 C 0 0 0 0 0 0 -0.2160 4.9385 -0.8894 C 0 0 0 0 0 0 0.2083 7.0759 -3.8304 N 0 0 0 0 0 0 5.6308 -4.3194 3.6520 H 0 0 0 0 0 0 4.3068 -4.7255 2.5580 H 0 0 0 0 0 0 5.5845 -3.6094 2.0367 H 0 0 0 0 0 0 3.2879 -2.5767 1.6422 H 0 0 0 0 0 0 2.2420 -1.2645 4.9695 H 0 0 0 0 0 0 0.7158 0.6676 5.2063 H 0 0 0 0 0 0 0.7530 1.2626 0.9432 H 0 0 0 0 0 0 2.2915 -0.6647 0.6727 H 0 0 0 0 0 0 0.2123 4.6290 3.5103 H 0 0 0 0 0 0 5.8192 4.5054 0.4923 H 0 0 0 0 0 0 7.7696 3.5992 1.7504 H 0 0 0 0 0 0 7.4226 2.5666 3.9934 H 0 0 0 0 0 0 5.1339 2.4567 4.9628 H 0 0 0 0 0 0 0.1930 4.3400 1.4363 H 0 0 0 0 0 0 2.5394 6.7375 0.0369 H 0 0 0 0 0 0 2.1595 7.7421 -2.1785 H 0 0 0 0 0 0 -1.2661 5.1685 -2.7537 H 0 0 0 0 0 0 -0.8831 4.1630 -0.5418 H 0 0 0 0 0 0 -0.6190 6.8582 -4.3665 H 0 0 0 0 0 0 0.7411 7.8758 -4.1397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03179194 > -36.9878 > 0.000129543 > 1 > ZINC03179194-1018 $$$$ ZINC03185845 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.3800 5.6691 0.1862 C 0 0 0 0 0 0 -0.3140 4.1558 0.1721 C 0 0 0 0 0 0 0.8944 3.5031 -0.1442 C 0 0 0 0 0 0 0.9545 2.0959 -0.1577 C 0 0 0 0 0 0 -0.1912 1.3261 0.1401 C 0 0 0 0 0 0 -1.3985 1.9866 0.4599 C 0 0 0 0 0 0 -1.4607 3.3939 0.4739 C 0 0 0 0 0 0 -0.1072 -0.1358 0.1135 C 0 0 0 0 0 0 0.9674 -0.8160 0.5418 N 0 0 0 0 0 0 0.6956 -2.1662 0.3541 N 0 0 0 0 0 0 -0.5234 -2.2208 -0.1856 C 0 0 0 0 0 0 -1.0378 -0.9950 -0.3457 N 0 0 0 0 0 0 -2.2911 -0.6948 -0.9317 N 0 0 0 0 0 0 -1.3852 -3.6763 -0.6614 S 0 0 0 0 0 0 -0.1411 -4.8937 -0.1378 C 0 0 0 0 0 0 -0.6561 -6.2862 -0.4176 C 0 0 0 0 0 0 -0.3667 -6.7894 -1.6134 N 0 0 0 0 0 0 -0.8910 -7.9834 -1.7766 C 0 0 0 0 0 0 -1.6361 -8.6795 -0.9468 N 0 0 0 0 0 0 -1.8347 -8.0363 0.1949 C 0 0 0 0 0 0 -1.3824 -6.8479 0.5445 N 0 0 0 0 0 0 -2.5887 -8.6373 1.1740 N 0 0 0 0 0 0 -3.1143 -9.8652 1.3614 C 0 0 0 0 0 0 -3.7386 -10.5675 0.3060 C 0 0 0 0 0 0 -4.3052 -11.8368 0.5259 C 0 0 0 0 0 0 -4.2602 -12.4143 1.8075 C 0 0 0 0 0 0 -3.6495 -11.7192 2.8678 C 0 0 0 0 0 0 -3.0783 -10.4466 2.6535 C 0 0 0 0 0 0 -2.4240 -9.7235 3.8192 C 0 0 0 0 0 0 -0.6298 -8.5714 -2.9723 N 0 0 0 0 0 0 -0.6495 6.0433 -0.8017 H 0 0 0 0 0 0 -1.1238 6.0205 0.9019 H 0 0 0 0 0 0 0.5827 6.0982 0.4656 H 0 0 0 0 0 0 1.7807 4.0765 -0.3756 H 0 0 0 0 0 0 1.8861 1.6024 -0.3970 H 0 0 0 0 0 0 -2.2822 1.4160 0.7049 H 0 0 0 0 0 0 -2.3917 3.8841 0.7206 H 0 0 0 0 0 0 -2.1037 -0.3086 -1.8461 H 0 0 0 0 0 0 -2.7624 -1.5792 -1.0712 H 0 0 0 0 0 0 0.7944 -4.7271 -0.6735 H 0 0 0 0 0 0 0.0665 -4.7825 0.9272 H 0 0 0 0 0 0 -2.5664 -8.0800 2.0092 H 0 0 0 0 0 0 -3.7891 -10.1367 -0.6833 H 0 0 0 0 0 0 -4.7750 -12.3643 -0.2909 H 0 0 0 0 0 0 -4.6947 -13.3888 1.9775 H 0 0 0 0 0 0 -3.6220 -12.1711 3.8484 H 0 0 0 0 0 0 -2.9709 -8.8105 4.0549 H 0 0 0 0 0 0 -2.4044 -10.3454 4.7143 H 0 0 0 0 0 0 -1.3945 -9.4605 3.5736 H 0 0 0 0 0 0 -0.2802 -7.9767 -3.7038 H 0 0 0 0 0 0 -1.1931 -9.3686 -3.2154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03185845 > -200.678 > 6.16584e-05 > 1 > ZINC03185845-1019 $$$$ ZINC03190768 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5023 -2.8540 -1.9122 C 0 0 0 0 0 0 -1.8299 -2.6693 -1.4809 C 0 0 0 0 0 0 -2.1313 -1.6724 -0.5331 C 0 0 0 0 0 0 -1.1039 -0.8578 -0.0095 C 0 0 0 0 0 0 0.2249 -1.0422 -0.4493 C 0 0 0 0 0 0 0.5244 -2.0394 -1.3973 C 0 0 0 0 0 0 -1.4250 0.2035 1.0384 C 0 0 0 0 0 0 -1.3329 -0.3232 2.4781 C 0 0 0 0 0 0 -1.5548 0.4311 3.4250 O 0 0 0 0 0 0 -1.0092 -1.6089 2.6632 N 0 0 0 0 0 0 -0.9106 -2.1509 3.9386 N 0 0 0 0 0 0 -0.5764 -3.4743 4.1727 C 0 0 0 0 0 0 -0.3068 -4.3822 3.2128 C 0 0 0 0 0 0 0.0257 -5.7528 3.5477 C 0 0 0 0 0 0 -0.1908 -6.2416 4.7857 C 0 0 0 0 0 0 -0.7984 -5.3662 5.8718 C 0 0 0 0 0 0 -0.5342 -3.8620 5.6433 C 0 0 0 0 0 0 0.1058 -7.5325 5.1898 N 0 0 0 0 0 0 0.6732 -8.4787 4.3454 N 0 0 0 0 0 0 0.9431 -9.7182 4.7732 C 0 0 0 0 0 0 0.7004 -10.0719 5.9268 O 0 0 0 0 0 0 1.5727 -10.7084 3.7823 C 0 0 0 0 0 0 1.7902 -10.1115 2.3953 C 0 0 0 0 0 0 0.7747 -10.1973 1.4182 C 0 0 0 0 0 0 0.9661 -9.6233 0.1467 C 0 0 0 0 0 0 2.1735 -8.9645 -0.1551 C 0 0 0 0 0 0 3.1913 -8.8821 0.8144 C 0 0 0 0 0 0 3.0017 -9.4556 2.0864 C 0 0 0 0 0 0 -0.2723 -3.6174 -2.6416 H 0 0 0 0 0 0 -2.6185 -3.2916 -1.8792 H 0 0 0 0 0 0 -3.1537 -1.5402 -0.2070 H 0 0 0 0 0 0 1.0209 -0.4235 -0.0585 H 0 0 0 0 0 0 1.5426 -2.1784 -1.7316 H 0 0 0 0 0 0 -0.7423 1.0468 0.9309 H 0 0 0 0 0 0 -2.4296 0.5936 0.8732 H 0 0 0 0 0 0 -0.8277 -2.2303 1.8872 H 0 0 0 0 0 0 -1.1050 -1.5047 4.6972 H 0 0 0 0 0 0 -0.3441 -4.1106 2.1689 H 0 0 0 0 0 0 0.4640 -6.3701 2.7786 H 0 0 0 0 0 0 -1.8756 -5.5371 5.8536 H 0 0 0 0 0 0 -0.4501 -5.6667 6.8608 H 0 0 0 0 0 0 0.4666 -3.6252 6.0070 H 0 0 0 0 0 0 -1.2309 -3.2611 6.2294 H 0 0 0 0 0 0 -0.0767 -7.8537 6.1353 H 0 0 0 0 0 0 0.8727 -8.1858 3.3990 H 0 0 0 0 0 0 2.5238 -11.0524 4.1897 H 0 0 0 0 0 0 0.9298 -11.5860 3.7099 H 0 0 0 0 0 0 -0.1569 -10.6989 1.6406 H 0 0 0 0 0 0 0.1867 -9.6902 -0.5988 H 0 0 0 0 0 0 2.3208 -8.5264 -1.1319 H 0 0 0 0 0 0 4.1195 -8.3801 0.5814 H 0 0 0 0 0 0 3.7887 -9.3849 2.8244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03190768 > 3.18184 > 7.97586e-05 > 1 > ZINC03190768-1020 $$$$ ZINC03193262 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 8.0606 2.8722 -6.2651 C 0 0 0 0 0 0 8.1939 1.6099 -5.6567 C 0 0 0 0 0 0 7.7052 1.4015 -4.3519 C 0 0 0 0 0 0 7.0880 2.4550 -3.6420 C 0 0 0 0 0 0 6.9431 3.7163 -4.2675 C 0 0 0 0 0 0 7.4331 3.9242 -5.5717 C 0 0 0 0 0 0 6.5637 2.2125 -2.2586 C 0 0 0 0 0 0 6.1357 1.1064 -1.9197 O 0 0 0 0 0 0 6.6407 3.2540 -1.4205 N 0 0 0 0 0 0 6.2717 3.2887 -0.0009 C 0 0 1 0 0 0 6.8672 2.5308 0.5119 H 0 0 0 0 0 0 6.6431 4.6703 0.5878 C 0 0 0 0 0 0 8.0275 5.1545 0.2786 C 0 0 0 0 0 0 9.1302 4.9226 1.0253 C 0 0 0 0 0 0 10.2276 5.4884 0.4083 N 0 0 0 0 0 0 11.1617 5.4429 0.7946 H 0 0 0 0 0 0 9.8875 6.1219 -0.7681 C 0 0 0 0 0 0 8.4752 5.9386 -0.8699 C 0 0 0 0 0 0 7.8322 6.5142 -1.9920 C 0 0 0 0 0 0 8.5622 7.2183 -2.9717 C 0 0 0 0 0 0 9.9571 7.3699 -2.8471 C 0 0 0 0 0 0 10.6262 6.8226 -1.7371 C 0 0 0 0 0 0 4.7768 2.9667 0.2111 C 0 0 0 0 0 0 3.9414 3.8599 0.3550 O 0 0 0 0 0 0 4.4403 1.6668 0.2222 N 0 0 0 0 0 0 3.1578 1.3044 -0.2395 N 0 0 0 0 0 0 3.0997 0.4275 -1.4282 C 0 0 0 0 0 0 1.6078 0.1535 -1.4677 C 0 0 0 0 0 0 0.8876 -0.6356 -2.3838 C 0 0 0 0 0 0 -0.5130 -0.7391 -2.2136 C 0 0 0 0 0 0 -1.1660 -0.0659 -1.1503 C 0 0 0 0 0 0 -0.4328 0.7253 -0.2350 C 0 0 0 0 0 0 0.9585 0.8152 -0.4227 C 0 0 0 0 0 0 1.9632 1.5337 0.3321 C 0 0 0 0 0 0 0.8682 2.4656 1.7919 H 0 0 0 0 0 0 8.4382 3.0325 -7.2653 H 0 0 0 0 0 0 8.6738 0.8020 -6.1909 H 0 0 0 0 0 0 7.8140 0.4288 -3.8925 H 0 0 0 0 0 0 6.4532 4.5346 -3.7609 H 0 0 0 0 0 0 7.3276 4.8909 -6.0436 H 0 0 0 0 0 0 7.0909 4.0814 -1.7859 H 0 0 0 0 0 0 5.9550 5.4414 0.2376 H 0 0 0 0 0 0 6.5256 4.6422 1.6721 H 0 0 0 0 0 0 9.1384 4.3652 1.9518 H 0 0 0 0 0 0 6.7618 6.4218 -2.0970 H 0 0 0 0 0 0 8.0508 7.6509 -3.8199 H 0 0 0 0 0 0 10.5129 7.9128 -3.5982 H 0 0 0 0 0 0 11.6945 6.9441 -1.6337 H 0 0 0 0 0 0 5.1122 0.9745 -0.0969 H 0 0 0 0 0 0 3.6717 -0.4919 -1.2932 H 0 0 0 0 0 0 3.4312 0.9438 -2.3308 H 0 0 0 0 0 0 1.3829 -1.1498 -3.1968 H 0 0 0 0 0 0 -1.0935 -1.3382 -2.9024 H 0 0 0 0 0 0 -2.2385 -0.1604 -1.0409 H 0 0 0 0 0 0 -0.9318 1.2382 0.5751 H 0 0 0 0 0 0 1.7808 2.3093 1.3987 N 0 3 0 0 0 0 2.5276 2.9775 1.5691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 34 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 2 0 0 0 35 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03193262 > 10_S_9_23_12_11 > -0.486385 > 8.04825e-05 > 1 > 10_S_9_23_12_11 > 10_S_9_23_12_11 > ZINC03193262-1021 $$$$ ZINC03194194 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.5034 2.8419 -0.1809 C 0 0 0 0 0 0 -1.0303 2.5906 -0.0716 C 0 0 0 0 0 0 -0.3510 1.3403 0.0392 C 0 0 0 0 0 0 -0.5110 -0.0734 0.1027 C 0 0 0 0 0 0 0.7024 -0.7243 0.1958 C 0 0 0 0 0 0 2.0623 0.4054 0.2288 S 0 0 0 0 0 0 0.9429 1.7235 0.1060 C 0 0 0 0 0 0 1.0364 3.1038 0.0422 N 0 0 0 0 0 0 -0.2127 3.6356 -0.0820 N 0 0 0 0 0 0 2.1814 3.9387 0.0669 C 0 0 0 0 0 0 3.3229 3.5771 0.8169 C 0 0 0 0 0 0 4.4581 4.4116 0.8331 C 0 0 0 0 0 0 4.4593 5.6153 0.1025 C 0 0 0 0 0 0 3.3223 5.9870 -0.6402 C 0 0 0 0 0 0 2.1871 5.1530 -0.6554 C 0 0 0 0 0 0 0.9791 -2.1714 0.2970 C 0 0 0 0 0 0 0.0766 -2.9540 0.5810 O 0 0 0 0 0 0 2.2229 -2.5831 0.0221 N 0 0 0 0 0 0 2.6359 -3.9802 0.0528 C 0 0 0 0 0 0 4.1252 -4.1222 -0.2911 C 0 0 0 0 0 0 4.5805 -5.5688 -0.2664 C 0 0 0 0 0 0 5.0713 -6.1355 0.9305 C 0 0 0 0 0 0 5.4896 -7.4812 0.9548 C 0 0 0 0 0 0 5.4111 -8.2571 -0.2169 C 0 0 0 0 0 0 4.9254 -7.6995 -1.4153 C 0 0 0 0 0 0 4.5075 -6.3536 -1.4384 C 0 0 0 0 0 0 5.9671 -9.9588 -0.1779 S 0 0 0 0 0 0 5.1951 -10.7053 0.8229 O 0 0 0 0 0 0 6.1029 -10.4428 -1.5579 O 0 0 0 0 0 0 7.5490 -9.8254 0.4282 N 0 0 0 0 0 0 -2.8520 3.4776 0.6330 H 0 0 0 0 0 0 -2.7458 3.3385 -1.1203 H 0 0 0 0 0 0 -3.0669 1.9100 -0.1407 H 0 0 0 0 0 0 -1.4731 -0.5641 0.0756 H 0 0 0 0 0 0 3.3305 2.6681 1.3980 H 0 0 0 0 0 0 5.3263 4.1314 1.4118 H 0 0 0 0 0 0 5.3287 6.2569 0.1168 H 0 0 0 0 0 0 3.3171 6.9130 -1.1966 H 0 0 0 0 0 0 1.3160 5.4441 -1.2250 H 0 0 0 0 0 0 2.9053 -1.8856 -0.2279 H 0 0 0 0 0 0 2.4367 -4.3935 1.0436 H 0 0 0 0 0 0 2.0294 -4.5505 -0.6536 H 0 0 0 0 0 0 4.3249 -3.7059 -1.2796 H 0 0 0 0 0 0 4.7306 -3.5492 0.4128 H 0 0 0 0 0 0 5.1261 -5.5449 1.8340 H 0 0 0 0 0 0 5.8664 -7.9298 1.8628 H 0 0 0 0 0 0 4.8728 -8.3076 -2.3070 H 0 0 0 0 0 0 4.1287 -5.9300 -2.3578 H 0 0 0 0 0 0 8.1491 -9.4716 -0.3131 H 0 0 0 0 0 0 7.8508 -10.7519 0.7214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03194194 > -14.193 > 5.37009e-05 > 1 > ZINC03194194-1022 $$$$ ZINC03199483 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.4948 0.8031 -2.1252 C 0 0 0 0 0 0 -0.5611 0.7811 -3.0559 C 0 0 0 0 0 0 -1.7726 1.4353 -2.7633 C 0 0 0 0 0 0 -1.9309 2.1299 -1.5435 C 0 0 0 0 0 0 -0.8697 2.1464 -0.6126 C 0 0 0 0 0 0 0.3389 1.4835 -0.9024 C 0 0 0 0 0 0 -3.2292 2.8683 -1.2360 C 0 0 0 0 0 0 -3.6777 3.8675 -2.3308 C 0 0 1 0 0 0 -4.1570 3.2757 -3.1140 H 0 0 0 0 0 0 -4.6958 4.9114 -1.8360 C 0 0 0 0 0 0 -4.1138 5.7340 -0.8396 O 0 0 0 0 0 0 -2.5346 4.5371 -2.9406 N 0 0 0 0 0 0 -2.4855 4.9771 -4.1984 C 0 0 0 0 0 0 -3.4507 4.9639 -4.9631 O 0 0 0 0 0 0 -1.1374 5.4774 -4.6335 C 0 0 0 0 0 0 -0.5164 6.5037 -3.8850 C 0 0 0 0 0 0 0.7198 7.0409 -4.2904 C 0 0 0 0 0 0 1.3476 6.5579 -5.4523 C 0 0 0 0 0 0 0.7433 5.5313 -6.2022 C 0 0 0 0 0 0 -0.4933 4.9768 -5.7996 C 0 0 0 0 0 0 -1.0774 3.8484 -6.5989 C 0 0 0 0 0 0 -1.3236 2.7534 -6.0964 O 0 0 0 0 0 0 -1.3297 4.1486 -7.8742 N 0 0 0 0 0 0 -2.1527 3.3367 -8.7689 C 0 0 1 0 0 0 -2.9897 2.9587 -8.1768 H 0 0 0 0 0 0 -2.7640 4.2022 -9.8981 C 0 0 0 0 0 0 -3.1035 5.6299 -9.4847 C 0 0 0 0 0 0 -3.9593 5.8708 -8.3872 C 0 0 0 0 0 0 -4.2430 7.1895 -7.9851 C 0 0 0 0 0 0 -3.6847 8.2757 -8.6854 C 0 0 0 0 0 0 -2.8399 8.0415 -9.7873 C 0 0 0 0 0 0 -2.5486 6.7223 -10.1856 C 0 0 0 0 0 0 -1.3567 2.1302 -9.2999 C 0 0 0 0 0 0 -0.1595 2.5834 -9.8999 O 0 0 0 0 0 0 1.4243 0.3016 -2.3520 H 0 0 0 0 0 0 -0.4423 0.2717 -4.0014 H 0 0 0 0 0 0 -2.5669 1.4216 -3.4962 H 0 0 0 0 0 0 -0.9735 2.6709 0.3264 H 0 0 0 0 0 0 1.1492 1.5013 -0.1882 H 0 0 0 0 0 0 -4.0175 2.1368 -1.0564 H 0 0 0 0 0 0 -3.1002 3.3995 -0.2922 H 0 0 0 0 0 0 -5.0383 5.5332 -2.6653 H 0 0 0 0 0 0 -5.5783 4.4169 -1.4277 H 0 0 0 0 0 0 -4.7069 6.4459 -0.6502 H 0 0 0 0 0 0 -1.6824 4.5605 -2.4034 H 0 0 0 0 0 0 -1.0018 6.8972 -3.0026 H 0 0 0 0 0 0 1.1823 7.8287 -3.7134 H 0 0 0 0 0 0 2.2965 6.9699 -5.7644 H 0 0 0 0 0 0 1.2450 5.1542 -7.0817 H 0 0 0 0 0 0 -1.1804 5.1089 -8.1483 H 0 0 0 0 0 0 -2.0676 4.2463 -10.7368 H 0 0 0 0 0 0 -3.6621 3.7225 -10.2886 H 0 0 0 0 0 0 -4.3832 5.0477 -7.8287 H 0 0 0 0 0 0 -4.8839 7.3636 -7.1327 H 0 0 0 0 0 0 -3.9031 9.2873 -8.3755 H 0 0 0 0 0 0 -2.4121 8.8751 -10.3253 H 0 0 0 0 0 0 -1.8942 6.5566 -11.0296 H 0 0 0 0 0 0 -1.1126 1.4398 -8.4905 H 0 0 0 0 0 0 -1.9439 1.5681 -10.0274 H 0 0 0 0 0 0 0.3272 3.0456 -9.2330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 33 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03199483 > 8_S_12_10_7_9 > 24_S_23_33_26_25 > -20.1821 > 8.56463e-05 > 1 > 8_S_12_10_7_9 > 24_S_23_33_26_25 > 8_S_12_10_7_9 > 24_S_23_33_26_25 > ZINC03199483-1023 $$$$ ZINC03199484 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.7844 1.2601 -6.8178 C 0 0 0 0 0 0 -0.5749 1.1834 -6.4602 C 0 0 0 0 0 0 -1.5247 1.9874 -7.1191 C 0 0 0 0 0 0 -1.1165 2.8738 -8.1387 C 0 0 0 0 0 0 0.2461 2.9417 -8.5007 C 0 0 0 0 0 0 1.1943 2.1370 -7.8401 C 0 0 0 0 0 0 -2.1361 3.7782 -8.8161 C 0 0 0 0 0 0 -2.6993 4.8751 -7.8828 C 0 0 2 0 0 0 -3.4284 4.3828 -7.2351 H 0 0 0 0 0 0 -3.4179 6.0097 -8.6319 C 0 0 0 0 0 0 -2.4916 6.7302 -9.4268 O 0 0 0 0 0 0 -1.6467 5.4373 -7.0416 N 0 0 0 0 0 0 -1.7671 5.7464 -5.7519 C 0 0 0 0 0 0 -2.8307 5.6781 -5.1349 O 0 0 0 0 0 0 -0.4867 6.1622 -5.0862 C 0 0 0 0 0 0 0.1856 7.2980 -5.5942 C 0 0 0 0 0 0 1.4127 7.7161 -5.0477 C 0 0 0 0 0 0 1.9909 6.9917 -3.9916 C 0 0 0 0 0 0 1.3364 5.8562 -3.4798 C 0 0 0 0 0 0 0.0917 5.4358 -3.9998 C 0 0 0 0 0 0 -0.5199 4.1898 -3.4171 C 0 0 0 0 0 0 0.1274 3.1495 -3.3216 O 0 0 0 0 0 0 -1.7715 4.3085 -2.9691 N 0 0 0 0 0 0 -2.5950 3.2341 -2.4268 C 0 0 1 0 0 0 -1.9568 2.6472 -1.7626 H 0 0 0 0 0 0 -3.7576 3.7914 -1.5709 C 0 0 0 0 0 0 -3.3793 5.0024 -0.7316 C 0 0 0 0 0 0 -2.6474 4.8346 0.4626 C 0 0 0 0 0 0 -2.2801 5.9568 1.2301 C 0 0 0 0 0 0 -2.6433 7.2500 0.8071 C 0 0 0 0 0 0 -3.3748 7.4211 -0.3840 C 0 0 0 0 0 0 -3.7434 6.2999 -1.1522 C 0 0 0 0 0 0 -3.0778 2.3259 -3.5748 C 0 0 0 0 0 0 -3.8629 3.0690 -4.4904 O 0 0 0 0 0 0 1.5126 0.6501 -6.3032 H 0 0 0 0 0 0 -0.8859 0.5139 -5.6717 H 0 0 0 0 0 0 -2.5637 1.9328 -6.8250 H 0 0 0 0 0 0 0.5737 3.6181 -9.2770 H 0 0 0 0 0 0 2.2381 2.1968 -8.1120 H 0 0 0 0 0 0 -2.9502 3.1680 -9.2087 H 0 0 0 0 0 0 -1.6646 4.2376 -9.6858 H 0 0 0 0 0 0 -4.2103 5.6072 -9.2648 H 0 0 0 0 0 0 -3.8922 6.6903 -7.9224 H 0 0 0 0 0 0 -2.9390 7.4605 -9.8289 H 0 0 0 0 0 0 -0.7351 5.5273 -7.4625 H 0 0 0 0 0 0 -0.2438 7.8563 -6.4147 H 0 0 0 0 0 0 1.9149 8.5867 -5.4447 H 0 0 0 0 0 0 2.9392 7.3014 -3.5764 H 0 0 0 0 0 0 1.7941 5.2957 -2.6761 H 0 0 0 0 0 0 -2.2073 5.2153 -3.0677 H 0 0 0 0 0 0 -4.1473 3.0079 -0.9201 H 0 0 0 0 0 0 -4.5926 4.0768 -2.2122 H 0 0 0 0 0 0 -2.3589 3.8463 0.7905 H 0 0 0 0 0 0 -1.7170 5.8255 2.1427 H 0 0 0 0 0 0 -2.3598 8.1106 1.3955 H 0 0 0 0 0 0 -3.6524 8.4131 -0.7097 H 0 0 0 0 0 0 -4.3009 6.4419 -2.0676 H 0 0 0 0 0 0 -2.2295 1.8865 -4.1004 H 0 0 0 0 0 0 -3.6682 1.4951 -3.1865 H 0 0 0 0 0 0 -3.4254 3.9014 -4.6565 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 33 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03199484 > 8_R_12_10_7_9 > 24_S_23_33_26_25 > -25.5023 > 8.20481e-05 > 1 > 8_R_12_10_7_9 > 24_S_23_33_26_25 > 8_R_12_10_7_9 > 24_S_23_33_26_25 > ZINC03199484-1024 $$$$ ZINC03199485 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -1.3693 6.2077 1.2985 C 0 0 0 0 0 0 -0.7721 4.9799 0.9542 C 0 0 0 0 0 0 -1.4076 4.1187 0.0392 C 0 0 0 0 0 0 -2.6421 4.4833 -0.5394 C 0 0 0 0 0 0 -3.2379 5.7145 -0.1910 C 0 0 0 0 0 0 -2.6025 6.5743 0.7259 C 0 0 0 0 0 0 -3.3174 3.5602 -1.5441 C 0 0 0 0 0 0 -2.5278 3.3810 -2.8609 C 0 0 1 0 0 0 -1.6759 2.7352 -2.6384 H 0 0 0 0 0 0 -3.3514 2.6975 -3.9659 C 0 0 0 0 0 0 -4.4065 3.5385 -4.3934 O 0 0 0 0 0 0 -2.0387 4.6595 -3.3633 N 0 0 0 0 0 0 -0.7666 4.9827 -3.6037 C 0 0 0 0 0 0 0.1846 4.2492 -3.3416 O 0 0 0 0 0 0 -0.5414 6.3551 -4.1759 C 0 0 0 0 0 0 0.3355 7.2165 -3.4797 C 0 0 0 0 0 0 0.6264 8.5036 -3.9678 C 0 0 0 0 0 0 0.0523 8.9409 -5.1736 C 0 0 0 0 0 0 -0.8062 8.0873 -5.8908 C 0 0 0 0 0 0 -1.1127 6.7934 -5.4089 C 0 0 0 0 0 0 -2.0021 5.9207 -6.2469 C 0 0 0 0 0 0 -3.0908 5.5186 -5.8360 O 0 0 0 0 0 0 -1.5147 5.6391 -7.4550 N 0 0 0 0 0 0 -2.1420 4.7989 -8.4675 C 0 0 2 0 0 0 -3.0878 4.3975 -8.0967 H 0 0 0 0 0 0 -1.2370 3.5999 -8.8262 C 0 0 0 0 0 0 -1.0447 2.6069 -7.6893 C 0 0 0 0 0 0 -0.0496 2.8218 -6.7117 C 0 0 0 0 0 0 0.1395 1.8888 -5.6743 C 0 0 0 0 0 0 -0.6566 0.7292 -5.6140 C 0 0 0 0 0 0 -1.6511 0.5098 -6.5866 C 0 0 0 0 0 0 -1.8478 1.4483 -7.6188 C 0 0 0 0 0 0 -2.4577 5.6793 -9.6876 C 0 0 0 0 0 0 -1.2764 6.3332 -10.1223 O 0 0 0 0 0 0 -0.8807 6.8685 1.9994 H 0 0 0 0 0 0 0.1766 4.6992 1.3881 H 0 0 0 0 0 0 -0.9357 3.1842 -0.2281 H 0 0 0 0 0 0 -4.1810 6.0082 -0.6290 H 0 0 0 0 0 0 -3.0605 7.5169 0.9878 H 0 0 0 0 0 0 -3.4813 2.5891 -1.0761 H 0 0 0 0 0 0 -4.3112 3.9529 -1.7636 H 0 0 0 0 0 0 -2.7212 2.4725 -4.8259 H 0 0 0 0 0 0 -3.7591 1.7503 -3.6109 H 0 0 0 0 0 0 -4.0259 4.2311 -4.9338 H 0 0 0 0 0 0 -2.7382 5.3403 -3.6189 H 0 0 0 0 0 0 0.7882 6.8808 -2.5563 H 0 0 0 0 0 0 1.2938 9.1513 -3.4176 H 0 0 0 0 0 0 0.2761 9.9281 -5.5515 H 0 0 0 0 0 0 -1.2347 8.4318 -6.8217 H 0 0 0 0 0 0 -0.6441 6.0712 -7.7268 H 0 0 0 0 0 0 -1.6590 3.0676 -9.6793 H 0 0 0 0 0 0 -0.2585 3.9516 -9.1567 H 0 0 0 0 0 0 0.5724 3.7048 -6.7471 H 0 0 0 0 0 0 0.8956 2.0684 -4.9224 H 0 0 0 0 0 0 -0.5057 0.0128 -4.8195 H 0 0 0 0 0 0 -2.2647 -0.3783 -6.5404 H 0 0 0 0 0 0 -2.6133 1.2681 -8.3596 H 0 0 0 0 0 0 -2.8724 5.0805 -10.5001 H 0 0 0 0 0 0 -3.2084 6.4283 -9.4291 H 0 0 0 0 0 0 -1.4835 6.8730 -10.8719 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 33 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03199485 > 8_S_12_10_7_9 > 24_R_23_33_26_25 > -26.0798 > 0.000170151 > 1 > 8_S_12_10_7_9 > 24_R_23_33_26_25 > 8_S_12_10_7_9 > 24_R_23_33_26_25 > ZINC03199485-1025 $$$$ ZINC03199486 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.2437 2.6389 -3.6577 C 0 0 0 0 0 0 1.9658 2.3234 -2.3139 C 0 0 0 0 0 0 0.9264 2.9871 -1.6335 C 0 0 0 0 0 0 0.1605 3.9730 -2.2926 C 0 0 0 0 0 0 0.4522 4.2936 -3.6370 C 0 0 0 0 0 0 1.4849 3.6231 -4.3190 C 0 0 0 0 0 0 -0.9790 4.6727 -1.5596 C 0 0 0 0 0 0 -2.3429 4.6237 -2.2914 C 0 0 2 0 0 0 -2.3115 5.4000 -3.0593 H 0 0 0 0 0 0 -3.5469 4.9119 -1.3757 C 0 0 0 0 0 0 -3.6578 3.9119 -0.3778 O 0 0 0 0 0 0 -2.5329 3.3512 -2.9779 N 0 0 0 0 0 0 -3.2445 3.1805 -4.0926 C 0 0 0 0 0 0 -3.9185 4.0698 -4.6138 O 0 0 0 0 0 0 -3.1453 1.8071 -4.6936 C 0 0 0 0 0 0 -3.4794 0.6880 -3.8967 C 0 0 0 0 0 0 -3.4552 -0.6115 -4.4372 C 0 0 0 0 0 0 -3.0982 -0.8050 -5.7834 C 0 0 0 0 0 0 -2.7563 0.3002 -6.5853 C 0 0 0 0 0 0 -2.7672 1.6092 -6.0511 C 0 0 0 0 0 0 -2.3458 2.7538 -6.9262 C 0 0 0 0 0 0 -1.4078 3.4908 -6.6279 O 0 0 0 0 0 0 -3.0903 2.9137 -8.0218 N 0 0 0 0 0 0 -3.0730 4.1054 -8.8682 C 0 0 2 0 0 0 -2.9840 4.9676 -8.2028 H 0 0 0 0 0 0 -4.4138 4.2670 -9.6259 C 0 0 0 0 0 0 -5.6366 3.7847 -8.8534 C 0 0 0 0 0 0 -6.4840 2.8016 -9.4085 C 0 0 0 0 0 0 -7.5984 2.3356 -8.6841 C 0 0 0 0 0 0 -7.8702 2.8475 -7.4009 C 0 0 0 0 0 0 -7.0298 3.8303 -6.8443 C 0 0 0 0 0 0 -5.9206 4.3028 -7.5705 C 0 0 0 0 0 0 -1.8507 4.0935 -9.8048 C 0 0 0 0 0 0 -1.8329 2.8861 -10.5399 O 0 0 0 0 0 0 3.0350 2.1243 -4.1830 H 0 0 0 0 0 0 2.5473 1.5676 -1.8063 H 0 0 0 0 0 0 0.7189 2.7302 -0.6046 H 0 0 0 0 0 0 -0.1306 5.0350 -4.1651 H 0 0 0 0 0 0 1.6851 3.8599 -5.3542 H 0 0 0 0 0 0 -1.0797 4.2136 -0.5754 H 0 0 0 0 0 0 -0.6954 5.7089 -1.3732 H 0 0 0 0 0 0 -3.4371 5.8877 -0.9004 H 0 0 0 0 0 0 -4.4694 4.9470 -1.9583 H 0 0 0 0 0 0 -4.4743 4.0338 0.0836 H 0 0 0 0 0 0 -1.9882 2.5708 -2.6467 H 0 0 0 0 0 0 -3.7767 0.8285 -2.8666 H 0 0 0 0 0 0 -3.7177 -1.4587 -3.8200 H 0 0 0 0 0 0 -3.0797 -1.8021 -6.1992 H 0 0 0 0 0 0 -2.4639 0.1371 -7.6127 H 0 0 0 0 0 0 -3.8956 2.3109 -8.1103 H 0 0 0 0 0 0 -4.5591 5.3112 -9.9048 H 0 0 0 0 0 0 -4.3657 3.7168 -10.5667 H 0 0 0 0 0 0 -6.2837 2.3962 -10.3902 H 0 0 0 0 0 0 -8.2437 1.5819 -9.1117 H 0 0 0 0 0 0 -8.7211 2.4855 -6.8422 H 0 0 0 0 0 0 -7.2282 4.2192 -5.8559 H 0 0 0 0 0 0 -5.2759 5.0461 -7.1221 H 0 0 0 0 0 0 -1.8789 4.9419 -10.4899 H 0 0 0 0 0 0 -0.9241 4.1793 -9.2343 H 0 0 0 0 0 0 -1.7876 2.1798 -9.9120 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 33 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03199486 > 8_R_12_10_7_9 > 24_R_23_33_26_25 > -20.1821 > 5.28235e-05 > 1 > 8_R_12_10_7_9 > 24_R_23_33_26_25 > 8_R_12_10_7_9 > 24_R_23_33_26_25 > ZINC03199486-1026 $$$$ ZINC03201013 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.4996 4.8374 4.0454 C 0 0 0 0 0 0 7.1806 3.9090 3.2346 C 0 0 0 0 0 0 6.7172 3.6360 1.9326 C 0 0 0 0 0 0 5.5698 4.2912 1.4362 C 0 0 0 0 0 0 4.8913 5.2215 2.2520 C 0 0 0 0 0 0 5.3544 5.4933 3.5540 C 0 0 0 0 0 0 5.0666 4.0016 0.0314 C 0 0 0 0 0 0 3.6454 3.4621 0.0045 C 0 0 0 0 0 0 2.6484 4.1205 -0.7448 C 0 0 0 0 0 0 1.3319 3.6201 -0.7655 C 0 0 0 0 0 0 0.9964 2.4515 -0.0481 C 0 0 0 0 0 0 1.9958 1.8035 0.7164 C 0 0 0 0 0 0 3.3128 2.3028 0.7356 C 0 0 0 0 0 0 -0.4169 1.9417 -0.0737 C 0 0 0 0 0 0 -1.3567 2.7271 -0.1818 O 0 0 0 0 0 0 -0.5142 0.6019 -0.0657 N 0 0 0 0 0 0 -1.6629 -0.2264 -0.0456 C 0 0 0 0 0 0 -2.9075 0.2353 0.1342 N 0 0 0 0 0 0 -3.8126 -0.8177 0.1098 C 0 0 0 0 0 0 -5.2150 -0.7288 0.2511 C 0 0 0 0 0 0 -6.0288 -1.8828 0.2118 C 0 0 0 0 0 0 -5.4382 -3.1483 0.0329 C 0 0 0 0 0 0 -4.0442 -3.2731 -0.1091 C 0 0 0 0 0 0 -3.2426 -2.1152 -0.0712 C 0 0 0 0 0 0 -1.4927 -1.9759 -0.2226 S 0 0 0 0 0 0 -6.4700 -4.6095 -0.0052 S 0 0 0 0 0 0 -7.5927 -4.3938 -0.9249 O 0 0 0 0 0 0 -5.5987 -5.7867 -0.1109 O 0 0 0 0 0 0 -7.1103 -4.6315 1.5629 N 0 0 0 0 0 0 6.8545 5.0461 5.0443 H 0 0 0 0 0 0 8.0591 3.4059 3.6119 H 0 0 0 0 0 0 7.2469 2.9216 1.3192 H 0 0 0 0 0 0 4.0082 5.7228 1.8815 H 0 0 0 0 0 0 4.8292 6.2039 4.1756 H 0 0 0 0 0 0 5.7193 3.2797 -0.4605 H 0 0 0 0 0 0 5.1306 4.9205 -0.5525 H 0 0 0 0 0 0 2.8838 5.0158 -1.3021 H 0 0 0 0 0 0 0.5711 4.1368 -1.3349 H 0 0 0 0 0 0 1.7619 0.9317 1.3099 H 0 0 0 0 0 0 4.0677 1.8057 1.3285 H 0 0 0 0 0 0 0.3697 0.1226 -0.0884 H 0 0 0 0 0 0 -5.6579 0.2466 0.3863 H 0 0 0 0 0 0 -7.1027 -1.8099 0.3164 H 0 0 0 0 0 0 -3.6053 -4.2502 -0.2515 H 0 0 0 0 0 0 -7.8954 -5.2785 1.5723 H 0 0 0 0 0 0 -6.3832 -4.9384 2.2040 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03201013 > -18.1173 > 7.15512e-05 > 1 > ZINC03201013-1027 $$$$ ZINC03201118 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.1276 2.7210 0.6096 C 0 0 0 0 0 0 1.1611 1.2620 0.2043 C 0 0 0 0 0 0 -0.0225 0.4979 0.2071 C 0 0 0 0 0 0 0.0108 -0.8592 -0.1685 C 0 0 0 0 0 0 1.2260 -1.4743 -0.5439 C 0 0 0 0 0 0 2.4072 -0.6980 -0.5486 C 0 0 0 0 0 0 2.3770 0.6596 -0.1749 C 0 0 0 0 0 0 1.2604 -2.8934 -0.9450 C 0 0 0 0 0 0 0.2828 -3.4455 -1.6888 C 0 0 0 0 0 0 2.3431 -3.6016 -0.4482 N 0 0 0 0 0 0 2.5203 -4.9661 -0.6497 N 0 0 0 0 0 0 3.4185 -5.6503 0.0669 C 0 0 0 0 0 0 4.1443 -5.1161 0.9060 O 0 0 0 0 0 0 3.5440 -7.1088 -0.2578 C 0 0 0 0 0 0 2.4085 -7.8883 -0.5880 C 0 0 0 0 0 0 2.5402 -9.2679 -0.8507 C 0 0 0 0 0 0 3.8060 -9.8821 -0.7752 C 0 0 0 0 0 0 4.9338 -9.1089 -0.4408 C 0 0 0 0 0 0 4.8088 -7.7315 -0.1812 C 0 0 0 0 0 0 6.5408 -9.8845 -0.2850 S 0 0 0 0 0 0 6.4344 -11.3241 -0.5659 O 0 0 0 0 0 0 7.5516 -9.0400 -0.9363 O 0 0 0 0 0 0 6.8622 -9.7497 1.3930 N 0 0 0 0 0 0 5.9793 -9.9708 2.3750 C 0 0 0 0 0 0 5.3971 -11.2409 2.5577 C 0 0 0 0 0 0 4.4564 -11.4400 3.5849 C 0 0 0 0 0 0 4.0993 -10.3692 4.4262 C 0 0 0 0 0 0 4.6791 -9.0985 4.2403 C 0 0 0 0 0 0 5.6249 -8.8882 3.2070 C 0 0 0 0 0 0 6.2259 -7.6746 2.9419 O 0 0 0 0 0 0 5.6707 -6.5142 3.5438 C 0 0 0 0 0 0 1.2966 2.8172 1.6823 H 0 0 0 0 0 0 1.8988 3.2881 0.0875 H 0 0 0 0 0 0 0.1626 3.1696 0.3717 H 0 0 0 0 0 0 -0.9610 0.9473 0.4981 H 0 0 0 0 0 0 -0.9048 -1.4316 -0.1537 H 0 0 0 0 0 0 3.3458 -1.1375 -0.8531 H 0 0 0 0 0 0 3.2910 1.2357 -0.1852 H 0 0 0 0 0 0 0.2807 -4.4869 -1.9685 H 0 0 0 0 0 0 -0.5472 -2.8497 -2.0407 H 0 0 0 0 0 0 2.9643 -3.1780 0.2352 H 0 0 0 0 0 0 1.9720 -5.3839 -1.3844 H 0 0 0 0 0 0 1.4253 -7.4406 -0.6231 H 0 0 0 0 0 0 1.6698 -9.8595 -1.0967 H 0 0 0 0 0 0 3.9190 -10.9409 -0.9601 H 0 0 0 0 0 0 5.6870 -7.1630 0.0927 H 0 0 0 0 0 0 7.3595 -8.8887 1.5648 H 0 0 0 0 0 0 5.6740 -12.0633 1.9126 H 0 0 0 0 0 0 4.0129 -12.4149 3.7274 H 0 0 0 0 0 0 3.3793 -10.5227 5.2173 H 0 0 0 0 0 0 4.3847 -8.3000 4.9037 H 0 0 0 0 0 0 6.1472 -5.6279 3.1247 H 0 0 0 0 0 0 4.6003 -6.4333 3.3482 H 0 0 0 0 0 0 5.8426 -6.5047 4.6206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03201118 > -21.4938 > 7.73572e-05 > 1 > ZINC03201118-1028 $$$$ ZINC03206567 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.8583 3.1134 3.7578 C 0 0 0 0 0 0 -2.3686 2.5189 2.5737 O 0 0 0 0 0 0 -1.9986 1.2240 2.2839 C 0 0 0 0 0 0 -2.5381 0.6533 1.1148 C 0 0 0 0 0 0 -2.2156 -0.6653 0.7396 C 0 0 0 0 0 0 -1.3332 -1.4367 1.5246 C 0 0 0 0 0 0 -0.8010 -0.8749 2.7081 C 0 0 0 0 0 0 -1.1263 0.4443 3.0831 C 0 0 0 0 0 0 -1.0105 -2.8457 1.1172 C 0 0 0 0 0 0 -1.8220 -3.5445 0.5101 O 0 0 0 0 0 0 0.2294 -3.2642 1.3951 N 0 0 0 0 0 0 0.6468 -4.5405 1.0322 N 0 0 0 0 0 0 1.9314 -5.0133 1.2494 C 0 0 0 0 0 0 2.9093 -4.2848 1.8210 C 0 0 0 0 0 0 2.1710 -6.3802 0.7486 C 0 0 0 0 0 0 1.2000 -7.3909 0.9287 C 0 0 0 0 0 0 1.4281 -8.6988 0.4602 C 0 0 0 0 0 0 2.6300 -9.0147 -0.2111 C 0 0 0 0 0 0 3.6150 -8.0190 -0.3662 C 0 0 0 0 0 0 3.3840 -6.7120 0.1053 C 0 0 0 0 0 0 2.9260 -10.3328 -0.6513 N 0 0 0 0 0 0 2.1746 -11.1621 -1.4248 C 0 0 0 0 0 0 0.7300 -10.7659 -2.1725 S 0 0 0 0 0 0 2.8324 -12.3479 -1.5352 N 0 0 0 0 0 0 2.4218 -13.5383 -2.1937 C 0 0 0 0 0 0 1.1727 -14.1483 -1.9350 C 0 0 0 0 0 0 0.8303 -15.3594 -2.5670 C 0 0 0 0 0 0 1.7395 -15.9778 -3.4464 C 0 0 0 0 0 0 2.9943 -15.3866 -3.6889 C 0 0 0 0 0 0 3.3376 -14.1749 -3.0578 C 0 0 0 0 0 0 -0.7697 3.1775 3.7344 H 0 0 0 0 0 0 -2.2460 4.1282 3.8462 H 0 0 0 0 0 0 -2.1703 2.5630 4.6464 H 0 0 0 0 0 0 -3.2114 1.2342 0.5013 H 0 0 0 0 0 0 -2.6477 -1.0873 -0.1574 H 0 0 0 0 0 0 -0.1502 -1.4533 3.3473 H 0 0 0 0 0 0 -0.6980 0.8340 3.9936 H 0 0 0 0 0 0 0.9163 -2.6755 1.8370 H 0 0 0 0 0 0 -0.0278 -5.0820 0.4979 H 0 0 0 0 0 0 3.8995 -4.6953 1.9566 H 0 0 0 0 0 0 2.7555 -3.2758 2.1693 H 0 0 0 0 0 0 0.2741 -7.1733 1.4410 H 0 0 0 0 0 0 0.6731 -9.4558 0.6177 H 0 0 0 0 0 0 4.5482 -8.2437 -0.8612 H 0 0 0 0 0 0 4.1418 -5.9572 -0.0437 H 0 0 0 0 0 0 3.8482 -10.6508 -0.4077 H 0 0 0 0 0 0 3.7677 -12.3844 -1.1680 H 0 0 0 0 0 0 0.4683 -13.6889 -1.2562 H 0 0 0 0 0 0 -0.1317 -15.8121 -2.3756 H 0 0 0 0 0 0 1.4745 -16.9057 -3.9328 H 0 0 0 0 0 0 3.6933 -15.8626 -4.3611 H 0 0 0 0 0 0 4.3033 -13.7329 -3.2543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03206567 > 18.5122 > 5.82989e-05 > 1 > ZINC03206567-1029 $$$$ ZINC03209380 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.8318 4.8948 -5.4730 C 0 0 0 0 0 0 -2.9059 5.2512 -4.3286 C 0 0 0 0 0 0 -3.3779 5.2179 -3.0024 C 0 0 0 0 0 0 -2.5188 5.5516 -1.9400 C 0 0 0 0 0 0 -1.1766 5.9099 -2.1891 C 0 0 0 0 0 0 -0.7049 5.9590 -3.5229 C 0 0 0 0 0 0 -1.5727 5.6280 -4.5852 C 0 0 0 0 0 0 0.7299 6.3526 -3.8307 C 0 0 0 0 0 0 -0.3457 6.2108 -1.1754 N 0 0 0 0 0 0 -0.2183 5.4601 0.3689 S 0 0 0 0 0 0 -1.4102 5.8698 1.1255 O 0 0 0 0 0 0 1.1376 5.7925 0.8290 O 0 0 0 0 0 0 -0.3000 3.7097 -0.0091 C 0 0 0 0 0 0 0.8648 3.0361 -0.4226 C 0 0 0 0 0 0 0.7981 1.6682 -0.7536 C 0 0 0 0 0 0 -0.4310 0.9816 -0.6689 C 0 0 0 0 0 0 -1.6009 1.6545 -0.2395 C 0 0 0 0 0 0 -1.5272 3.0269 0.0845 C 0 0 0 0 0 0 -2.9246 0.9521 -0.1745 C 0 0 0 0 0 0 -3.9780 1.5458 -0.4049 O 0 0 0 0 0 0 -2.8904 -0.3291 0.2088 N 0 0 0 0 0 0 -4.0652 -1.0609 0.3307 N 0 0 0 0 0 0 -4.0768 -2.4107 0.6260 C 0 0 0 0 0 0 -3.0552 -3.2517 0.8594 C 0 0 0 0 0 0 -3.5228 -4.6678 1.1441 C 0 0 0 0 0 0 -5.0180 -4.4801 1.0278 C 0 0 0 0 0 0 -5.3262 -3.1531 0.7244 C 0 0 0 0 0 0 -6.6593 -2.7331 0.5669 C 0 0 0 0 0 0 -7.6829 -3.6947 0.7244 C 0 0 0 0 0 0 -7.3679 -5.0408 1.0319 C 0 0 0 0 0 0 -6.0240 -5.4483 1.1875 C 0 0 0 0 0 0 -4.3524 5.7851 -5.8264 H 0 0 0 0 0 0 -3.2750 4.4672 -6.3073 H 0 0 0 0 0 0 -4.5767 4.1638 -5.1570 H 0 0 0 0 0 0 -4.4005 4.9402 -2.7906 H 0 0 0 0 0 0 -2.9073 5.5355 -0.9322 H 0 0 0 0 0 0 -1.2155 5.6611 -5.6043 H 0 0 0 0 0 0 1.4260 5.6853 -3.3217 H 0 0 0 0 0 0 0.9370 6.2990 -4.8997 H 0 0 0 0 0 0 0.9215 7.3749 -3.5037 H 0 0 0 0 0 0 0.5044 6.6780 -1.4375 H 0 0 0 0 0 0 1.7978 3.5769 -0.4892 H 0 0 0 0 0 0 1.6876 1.1500 -1.0828 H 0 0 0 0 0 0 -0.4686 -0.0606 -0.9533 H 0 0 0 0 0 0 -2.4122 3.5643 0.3964 H 0 0 0 0 0 0 -2.0375 -0.8022 0.4604 H 0 0 0 0 0 0 -4.9222 -0.5480 0.1499 H 0 0 0 0 0 0 -2.0077 -2.9932 0.8548 H 0 0 0 0 0 0 -3.1480 -5.3706 0.3998 H 0 0 0 0 0 0 -3.2361 -4.9904 2.1452 H 0 0 0 0 0 0 -6.8988 -1.7068 0.3332 H 0 0 0 0 0 0 -8.7157 -3.3997 0.6093 H 0 0 0 0 0 0 -8.1627 -5.7632 1.1493 H 0 0 0 0 0 0 -5.7781 -6.4735 1.4226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03209380 > 4.03454 > 5.99348e-05 > 1 > ZINC03209380-1030 $$$$ ZINC03209777 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.7942 4.4362 -4.9862 C 0 0 0 0 0 0 3.7071 5.3381 -5.1324 O 0 0 0 0 0 0 2.8205 5.4621 -4.0860 C 0 0 0 0 0 0 1.7655 6.3805 -4.2497 C 0 0 0 0 0 0 0.8114 6.5742 -3.2330 C 0 0 0 0 0 0 0.8939 5.8408 -2.0328 C 0 0 0 0 0 0 1.9531 4.9253 -1.8571 C 0 0 0 0 0 0 2.9082 4.7344 -2.8740 C 0 0 0 0 0 0 -0.0342 6.0386 -1.0808 N 0 0 0 0 0 0 -0.6609 4.9226 0.0727 S 0 0 0 0 0 0 -1.9185 5.5285 0.5311 O 0 0 0 0 0 0 0.4398 4.6330 1.0036 O 0 0 0 0 0 0 -1.0293 3.4726 -0.9123 C 0 0 0 0 0 0 -0.2362 2.3156 -0.7907 C 0 0 0 0 0 0 -0.5174 1.1925 -1.5934 C 0 0 0 0 0 0 -1.5899 1.2303 -2.5087 C 0 0 0 0 0 0 -2.3975 2.3886 -2.6207 C 0 0 0 0 0 0 -2.1022 3.5147 -1.8214 C 0 0 0 0 0 0 -3.5255 2.4604 -3.6068 C 0 0 0 0 0 0 -3.8361 3.5218 -4.1473 O 0 0 0 0 0 0 -4.2044 1.3252 -3.8072 N 0 0 0 0 0 0 -5.2857 1.2935 -4.6791 N 0 0 0 0 0 0 -5.9939 0.1380 -4.9485 C 0 0 0 0 0 0 -5.8257 -1.1077 -4.4736 C 0 0 0 0 0 0 -6.8380 -2.0866 -5.0411 C 0 0 0 0 0 0 -7.6252 -1.1606 -5.9394 C 0 0 0 0 0 0 -7.1189 0.1383 -5.8739 C 0 0 0 0 0 0 -7.6900 1.1811 -6.6254 C 0 0 0 0 0 0 -8.7951 0.8774 -7.4523 C 0 0 0 0 0 0 -9.3074 -0.4414 -7.5174 C 0 0 0 0 0 0 -8.7234 -1.4789 -6.7566 C 0 0 0 0 0 0 5.4353 4.7168 -4.1493 H 0 0 0 0 0 0 4.4464 3.4116 -4.8486 H 0 0 0 0 0 0 5.4038 4.4584 -5.8895 H 0 0 0 0 0 0 1.6897 6.9432 -5.1685 H 0 0 0 0 0 0 0.0137 7.2848 -3.3927 H 0 0 0 0 0 0 2.0548 4.3688 -0.9373 H 0 0 0 0 0 0 3.7017 4.0258 -2.6953 H 0 0 0 0 0 0 -0.6417 6.8312 -1.2072 H 0 0 0 0 0 0 0.5859 2.3012 -0.0895 H 0 0 0 0 0 0 0.0961 0.3063 -1.5124 H 0 0 0 0 0 0 -1.7747 0.3676 -3.1332 H 0 0 0 0 0 0 -2.6919 4.4175 -1.9023 H 0 0 0 0 0 0 -3.9935 0.4683 -3.3214 H 0 0 0 0 0 0 -5.5240 2.1779 -5.1163 H 0 0 0 0 0 0 -5.0716 -1.4210 -3.7685 H 0 0 0 0 0 0 -6.3527 -2.8800 -5.6099 H 0 0 0 0 0 0 -7.4647 -2.5136 -4.2578 H 0 0 0 0 0 0 -7.2994 2.1862 -6.5753 H 0 0 0 0 0 0 -9.2536 1.6591 -8.0403 H 0 0 0 0 0 0 -10.1531 -0.6564 -8.1545 H 0 0 0 0 0 0 -9.1102 -2.4865 -6.8022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03209777 > 8.43683 > 9.46188e-05 > 1 > ZINC03209777-1031 $$$$ ZINC03212331 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7621 1.7716 -3.7288 C 0 0 0 0 0 0 -1.2952 0.6211 -3.0890 O 0 0 0 0 0 0 -0.6624 -0.5865 -3.3024 C 0 0 0 0 0 0 0.3032 -0.8107 -4.3144 C 0 0 0 0 0 0 0.9151 -2.0731 -4.4467 C 0 0 0 0 0 0 0.5708 -3.1216 -3.5726 C 0 0 0 0 0 0 -0.3894 -2.9087 -2.5663 C 0 0 0 0 0 0 -1.0037 -1.6472 -2.4374 C 0 0 0 0 0 0 -1.9061 -1.4128 -1.4763 N 0 0 0 0 0 0 -1.6066 -1.4797 0.2097 S 0 0 0 0 0 0 -1.4716 -2.9054 0.5442 O 0 0 0 0 0 0 -2.6457 -0.6359 0.8158 O 0 0 0 0 0 0 -0.0203 -0.6617 0.3600 C 0 0 0 0 0 0 1.1197 -1.3956 0.7384 C 0 0 0 0 0 0 2.3696 -0.7493 0.8106 C 0 0 0 0 0 0 2.4734 0.6230 0.5013 C 0 0 0 0 0 0 1.3255 1.3631 0.1268 C 0 0 0 0 0 0 0.0768 0.7083 0.0533 C 0 0 0 0 0 0 1.4218 2.8120 -0.2467 C 0 0 0 0 0 0 0.7002 3.2998 -1.1170 O 0 0 0 0 0 0 2.2896 3.5431 0.4611 N 0 0 0 0 0 0 2.4333 4.9044 0.2152 N 0 0 0 0 0 0 3.4823 5.6609 0.7135 C 0 0 0 0 0 0 4.4578 5.1625 1.4967 C 0 0 0 0 0 0 3.4855 7.0673 0.2680 C 0 0 0 0 0 0 2.2814 7.8075 0.2191 C 0 0 0 0 0 0 2.2835 9.1542 -0.1956 C 0 0 0 0 0 0 3.4902 9.7767 -0.5621 C 0 0 0 0 0 0 4.6951 9.0530 -0.5108 C 0 0 0 0 0 0 4.6928 7.7068 -0.0949 C 0 0 0 0 0 0 3.4924 11.0696 -0.9609 F 0 0 0 0 0 0 0.3031 1.8878 -3.5235 H 0 0 0 0 0 0 -0.9202 1.7351 -4.8071 H 0 0 0 0 0 0 -1.2667 2.6605 -3.3501 H 0 0 0 0 0 0 0.5886 -0.0296 -5.0019 H 0 0 0 0 0 0 1.6498 -2.2374 -5.2219 H 0 0 0 0 0 0 1.0388 -4.0902 -3.6740 H 0 0 0 0 0 0 -0.6566 -3.7141 -1.8962 H 0 0 0 0 0 0 -2.4226 -0.5718 -1.6863 H 0 0 0 0 0 0 1.0284 -2.4496 0.9593 H 0 0 0 0 0 0 3.2495 -1.3113 1.0905 H 0 0 0 0 0 0 3.4454 1.0947 0.5353 H 0 0 0 0 0 0 -0.8101 1.2456 -0.2534 H 0 0 0 0 0 0 2.8335 3.1648 1.2203 H 0 0 0 0 0 0 1.8121 5.2828 -0.4942 H 0 0 0 0 0 0 5.2622 5.7922 1.8492 H 0 0 0 0 0 0 4.4835 4.1306 1.8095 H 0 0 0 0 0 0 1.3478 7.3506 0.5135 H 0 0 0 0 0 0 1.3613 9.7151 -0.2294 H 0 0 0 0 0 0 5.6197 9.5345 -0.7924 H 0 0 0 0 0 0 5.6256 7.1631 -0.0682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03212331 > -22.8362 > 7.23566e-05 > 1 > ZINC03212331-1032 $$$$ ZINC03213215 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.1867 6.2572 6.1166 C 0 0 0 0 0 0 -0.6630 5.0646 5.2855 C 0 0 0 0 0 0 -0.1050 5.1759 3.9841 O 0 0 0 0 0 0 -0.4054 4.2029 3.0569 C 0 0 0 0 0 0 0.1612 4.3542 1.7739 C 0 0 0 0 0 0 -0.0853 3.4071 0.7604 C 0 0 0 0 0 0 -0.9064 2.2978 1.0318 C 0 0 0 0 0 0 -1.4847 2.1322 2.3042 C 0 0 0 0 0 0 -1.2351 3.0814 3.3159 C 0 0 0 0 0 0 -1.1916 1.0798 -0.2517 S 0 0 0 0 0 0 -1.2642 1.7563 -1.5541 O 0 0 0 0 0 0 -2.2215 0.1237 0.1798 O 0 0 0 0 0 0 0.2882 0.1976 -0.3067 N 0 0 0 0 0 0 1.0099 -0.3186 0.7033 C 0 0 0 0 0 0 2.4084 -0.4284 0.5592 C 0 0 0 0 0 0 3.1951 -0.9516 1.6046 C 0 0 0 0 0 0 2.5920 -1.3717 2.8131 C 0 0 0 0 0 0 1.1888 -1.2907 2.9407 C 0 0 0 0 0 0 0.4031 -0.7670 1.8960 C 0 0 0 0 0 0 3.4101 -1.9443 3.9354 C 0 0 0 0 0 0 2.9521 -2.7943 4.6991 O 0 0 0 0 0 0 4.6315 -1.4227 4.0960 N 0 0 0 0 0 0 5.4542 -1.8546 5.1287 N 0 0 0 0 0 0 6.8162 -1.5936 5.1659 C 0 0 0 0 0 0 7.4681 -0.9052 4.2085 C 0 0 0 0 0 0 7.5329 -2.1797 6.3141 C 0 0 0 0 0 0 8.7796 -2.8202 6.1486 C 0 0 0 0 0 0 9.4391 -3.3500 7.2711 C 0 0 0 0 0 0 8.8317 -3.2172 8.5299 C 0 0 0 0 0 0 7.6493 -2.6021 8.7118 N 0 0 0 0 0 0 7.0250 -2.0946 7.6305 C 0 0 0 0 0 0 -0.5048 7.1977 5.6664 H 0 0 0 0 0 0 -0.5911 6.2154 7.1279 H 0 0 0 0 0 0 0.9008 6.2718 6.1900 H 0 0 0 0 0 0 -1.7530 5.0655 5.2345 H 0 0 0 0 0 0 -0.3421 4.1359 5.7600 H 0 0 0 0 0 0 0.7910 5.2077 1.5687 H 0 0 0 0 0 0 0.3481 3.5231 -0.2221 H 0 0 0 0 0 0 -2.1152 1.2766 2.4977 H 0 0 0 0 0 0 -1.6916 2.9249 4.2812 H 0 0 0 0 0 0 0.7529 0.2899 -1.1943 H 0 0 0 0 0 0 2.8919 -0.1102 -0.3531 H 0 0 0 0 0 0 4.2624 -1.0378 1.4622 H 0 0 0 0 0 0 0.7098 -1.6376 3.8461 H 0 0 0 0 0 0 -0.6694 -0.7315 2.0192 H 0 0 0 0 0 0 4.9879 -0.6757 3.5223 H 0 0 0 0 0 0 5.0236 -2.5407 5.7439 H 0 0 0 0 0 0 8.5338 -0.7362 4.2705 H 0 0 0 0 0 0 6.9686 -0.4911 3.3464 H 0 0 0 0 0 0 9.2250 -2.9141 5.1692 H 0 0 0 0 0 0 10.3907 -3.8503 7.1715 H 0 0 0 0 0 0 9.3090 -3.6135 9.4141 H 0 0 0 0 0 0 6.0837 -1.6014 7.8244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 M END > ZINC03213215 > -28.7289 > 9.08789e-05 > 1 > ZINC03213215-1033 $$$$ ZINC03213627 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.7515 2.9161 -0.9884 C 0 0 0 0 0 0 -3.0551 3.4286 -1.1405 C 0 0 0 0 0 0 -4.1394 2.5554 -1.3484 C 0 0 0 0 0 0 -3.9174 1.1668 -1.4047 C 0 0 0 0 0 0 -2.6144 0.6541 -1.2523 C 0 0 0 0 0 0 -1.5165 1.5204 -1.0432 C 0 0 0 0 0 0 -0.1517 0.9391 -0.8859 C 0 0 0 0 0 0 0.0783 -0.2737 -0.9136 O 0 0 0 0 0 0 1.0228 1.9081 -0.6817 C 0 0 0 0 0 0 2.2946 1.2065 -0.5444 N 0 0 0 0 0 0 3.5057 1.7341 -0.2902 C 0 0 0 0 0 0 4.6031 0.8721 -0.1070 C 0 0 0 0 0 0 5.8861 1.3951 0.1561 C 0 0 0 0 0 0 6.0640 2.7914 0.2494 C 0 0 0 0 0 0 4.9753 3.6714 0.0778 C 0 0 0 0 0 0 3.6964 3.1313 -0.2045 C 0 0 0 0 0 0 5.2400 5.0681 0.1685 N 0 0 0 0 0 0 4.3832 6.0909 0.3322 C 0 0 0 0 0 0 3.1770 5.9735 0.5399 O 0 0 0 0 0 0 5.0319 7.4452 0.3558 C 0 0 0 0 0 0 6.1199 7.7512 -0.4960 C 0 0 0 0 0 0 6.7095 9.0306 -0.4680 C 0 0 0 0 0 0 6.2119 10.0189 0.4030 C 0 0 0 0 0 0 5.1194 9.7275 1.2422 C 0 0 0 0 0 0 4.5294 8.4487 1.2128 C 0 0 0 0 0 0 6.7733 11.2340 0.4297 N 0 0 0 0 0 0 7.0732 0.4673 0.3572 C 0 0 0 0 0 0 8.1708 1.0018 -0.1793 F 0 0 0 0 0 0 7.2752 0.2932 1.6620 F 0 0 0 0 0 0 6.8633 -0.7208 -0.2099 F 0 0 0 0 0 0 -5.3774 3.0444 -1.4923 N 0 0 0 0 0 0 -0.9461 3.6175 -0.8295 H 0 0 0 0 0 0 -3.2116 4.4967 -1.0961 H 0 0 0 0 0 0 -4.7385 0.4833 -1.5649 H 0 0 0 0 0 0 -2.4610 -0.4153 -1.2978 H 0 0 0 0 0 0 1.0725 2.5875 -1.5331 H 0 0 0 0 0 0 0.8384 2.5030 0.2136 H 0 0 0 0 0 0 2.1766 0.1977 -0.5958 H 0 0 0 0 0 0 4.4708 -0.1984 -0.1665 H 0 0 0 0 0 0 7.0517 3.1738 0.4624 H 0 0 0 0 0 0 2.8527 3.7843 -0.3632 H 0 0 0 0 0 0 6.2079 5.3466 0.1487 H 0 0 0 0 0 0 6.5044 7.0170 -1.1886 H 0 0 0 0 0 0 7.5408 9.2459 -1.1235 H 0 0 0 0 0 0 4.7227 10.4768 1.9116 H 0 0 0 0 0 0 3.6862 8.2353 1.8550 H 0 0 0 0 0 0 6.3472 11.9884 0.9484 H 0 0 0 0 0 0 7.4601 11.5055 -0.2586 H 0 0 0 0 0 0 -6.1784 2.4346 -1.5708 H 0 0 0 0 0 0 -5.5731 4.0287 -1.3825 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03213627 > 24.436 > 8.32612e-05 > 1 > ZINC03213627-1034 $$$$ ZINC03213802 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0833 -1.9326 -6.0492 C 0 0 0 0 0 0 0.5991 -0.8266 -5.3225 O 0 0 0 0 0 0 0.4310 -0.8143 -3.9558 C 0 0 0 0 0 0 0.9280 0.3060 -3.2617 C 0 0 0 0 0 0 0.7929 0.4090 -1.8641 C 0 0 0 0 0 0 0.1490 -0.6114 -1.1362 C 0 0 0 0 0 0 -0.3305 -1.7472 -1.8217 C 0 0 0 0 0 0 -0.1984 -1.8474 -3.2195 C 0 0 0 0 0 0 0.0122 -0.4811 0.1948 N 0 0 0 0 0 0 -1.2802 -1.0069 1.2073 S 0 0 0 0 0 0 -1.2185 -2.4755 1.2223 O 0 0 0 0 0 0 -1.1302 -0.2172 2.4377 O 0 0 0 0 0 0 -2.7461 -0.4624 0.3306 C 0 0 0 0 0 0 -3.1910 0.8647 0.4813 C 0 0 0 0 0 0 -4.3204 1.3064 -0.2360 C 0 0 0 0 0 0 -4.9979 0.4209 -1.1000 C 0 0 0 0 0 0 -4.5597 -0.9183 -1.2419 C 0 0 0 0 0 0 -3.4255 -1.3526 -0.5219 C 0 0 0 0 0 0 -5.2413 -1.8664 -2.1831 C 0 0 0 0 0 0 -4.6119 -2.7409 -2.7787 O 0 0 0 0 0 0 -6.5694 -1.7432 -2.2818 N 0 0 0 0 0 0 -7.2987 -2.5957 -3.1038 N 0 0 0 0 0 0 -8.6281 -2.3831 -3.4333 C 0 0 0 0 0 0 -9.3523 -1.3403 -2.9840 C 0 0 0 0 0 0 -9.1880 -3.3694 -4.3766 C 0 0 0 0 0 0 -8.8953 -4.7458 -4.2340 C 0 0 0 0 0 0 -9.4379 -5.6911 -5.1269 C 0 0 0 0 0 0 -10.2826 -5.2710 -6.1700 C 0 0 0 0 0 0 -10.5867 -3.9058 -6.3181 C 0 0 0 0 0 0 -10.0448 -2.9610 -5.4242 C 0 0 0 0 0 0 -10.8036 -6.1785 -7.0279 F 0 0 0 0 0 0 0.5632 -2.8652 -5.7492 H 0 0 0 0 0 0 -0.9964 -2.0244 -5.9233 H 0 0 0 0 0 0 0.2798 -1.7885 -7.1115 H 0 0 0 0 0 0 1.4157 1.0968 -3.8124 H 0 0 0 0 0 0 1.1792 1.2850 -1.3642 H 0 0 0 0 0 0 -0.7986 -2.5596 -1.2859 H 0 0 0 0 0 0 -0.5883 -2.7313 -3.7003 H 0 0 0 0 0 0 0.5694 0.2326 0.6337 H 0 0 0 0 0 0 -2.6572 1.5344 1.1402 H 0 0 0 0 0 0 -4.6585 2.3277 -0.1319 H 0 0 0 0 0 0 -5.8448 0.7857 -1.6640 H 0 0 0 0 0 0 -3.0659 -2.3666 -0.6281 H 0 0 0 0 0 0 -7.0996 -1.0739 -1.7472 H 0 0 0 0 0 0 -6.7512 -3.3055 -3.5823 H 0 0 0 0 0 0 -10.3834 -1.2122 -3.2812 H 0 0 0 0 0 0 -8.9495 -0.5968 -2.3146 H 0 0 0 0 0 0 -8.2621 -5.0881 -3.4284 H 0 0 0 0 0 0 -9.2121 -6.7408 -5.0122 H 0 0 0 0 0 0 -11.2359 -3.5871 -7.1199 H 0 0 0 0 0 0 -10.2822 -1.9157 -5.5564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03213802 > -18.0685 > 0.000113308 > 1 > ZINC03213802-1035 $$$$ ZINC03214347 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.0831 0.6848 -1.4094 C 0 0 0 0 0 0 1.0092 0.7018 -0.5022 C 0 0 0 0 0 0 0.8132 1.8200 0.3281 C 0 0 0 0 0 0 1.6836 2.9254 0.2598 C 0 0 0 0 0 0 2.7753 2.9180 -0.6557 C 0 0 0 0 0 0 2.9577 1.7860 -1.4833 C 0 0 0 0 0 0 3.7454 4.0246 -0.8047 C 0 0 0 0 0 0 3.6929 5.1042 -0.1085 N 0 0 0 0 0 0 4.6376 6.0478 -0.3342 N 0 0 0 0 0 0 4.6794 7.2279 0.3021 C 0 0 0 0 0 0 3.8308 7.5990 1.1113 O 0 0 0 0 0 0 5.8065 8.1346 -0.0950 C 0 0 0 0 0 0 7.0970 7.6252 -0.3803 C 0 0 0 0 0 0 8.1507 8.4987 -0.7216 C 0 0 0 0 0 0 7.9263 9.8889 -0.7692 C 0 0 0 0 0 0 6.6471 10.3965 -0.4719 C 0 0 0 0 0 0 5.5918 9.5297 -0.1348 C 0 0 0 0 0 0 6.3552 12.1634 -0.4844 S 0 0 0 0 0 0 7.5852 12.8746 -0.8628 O 0 0 0 0 0 0 5.0718 12.4372 -1.1448 O 0 0 0 0 0 0 6.0794 12.5322 1.1762 N 0 0 0 0 0 0 6.7817 12.1490 2.2560 C 0 0 0 0 0 0 6.1087 11.9743 3.4837 C 0 0 0 0 0 0 6.8169 11.5636 4.6300 C 0 0 0 0 0 0 8.2032 11.3326 4.5575 C 0 0 0 0 0 0 8.8822 11.5162 3.3388 C 0 0 0 0 0 0 8.1751 11.9252 2.1918 C 0 0 0 0 0 0 9.0694 10.8283 5.9604 Cl 0 0 0 0 0 0 1.4289 3.9751 1.0967 O 0 0 0 0 0 0 2.2354 -0.1733 -2.0487 H 0 0 0 0 0 0 0.3345 -0.1400 -0.4408 H 0 0 0 0 0 0 -0.0126 1.8330 1.0249 H 0 0 0 0 0 0 3.7757 1.7504 -2.1881 H 0 0 0 0 0 0 4.5356 3.8990 -1.5469 H 0 0 0 0 0 0 5.3327 5.8389 -1.0333 H 0 0 0 0 0 0 7.2962 6.5645 -0.3211 H 0 0 0 0 0 0 9.1345 8.1054 -0.9358 H 0 0 0 0 0 0 8.7271 10.5691 -1.0221 H 0 0 0 0 0 0 4.6205 9.9437 0.0990 H 0 0 0 0 0 0 5.1349 12.8399 1.3406 H 0 0 0 0 0 0 5.0440 12.1425 3.5584 H 0 0 0 0 0 0 6.2973 11.4240 5.5664 H 0 0 0 0 0 0 9.9475 11.3477 3.2857 H 0 0 0 0 0 0 8.7187 12.0754 1.2707 H 0 0 0 0 0 0 2.0563 4.6822 0.9814 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03214347 > 1.4949 > 8.79116e-05 > 1 > ZINC03214347-1036 $$$$ ZINC03217141 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.8063 5.8422 17.9456 C 0 0 0 0 0 0 -9.2358 5.3468 16.6262 C 0 0 0 0 0 0 -9.9718 4.9283 15.7329 O 0 0 0 0 0 0 -7.8881 5.4292 16.5896 O 0 0 0 0 0 0 -7.1845 5.0417 15.4737 C 0 0 0 0 0 0 -7.4113 5.6192 14.2045 C 0 0 0 0 0 0 -6.6519 5.2102 13.0912 C 0 0 0 0 0 0 -5.6442 4.2287 13.2198 C 0 0 0 0 0 0 -5.4143 3.6680 14.4959 C 0 0 0 0 0 0 -6.1731 4.0714 15.6119 C 0 0 0 0 0 0 -4.8519 3.8008 12.0516 C 0 0 0 0 0 0 -3.4574 3.6018 12.1548 C 0 0 0 0 0 0 -2.7001 3.1913 11.0402 C 0 0 0 0 0 0 -3.3208 2.9791 9.7917 C 0 0 0 0 0 0 -4.7185 3.1595 9.6845 C 0 0 0 0 0 0 -5.4706 3.5711 10.8027 C 0 0 0 0 0 0 -2.5004 2.5271 8.6181 C 0 0 0 0 0 0 -1.4959 1.8358 8.7668 O 0 0 0 0 0 0 -2.8992 2.9856 7.4268 N 0 0 0 0 0 0 -2.2128 2.6922 6.1758 C 0 0 0 0 0 0 -2.9360 3.3366 4.9847 C 0 0 0 0 0 0 -2.2380 3.0458 3.6699 C 0 0 0 0 0 0 -2.5807 1.8949 2.9265 C 0 0 0 0 0 0 -1.9284 1.6218 1.7074 C 0 0 0 0 0 0 -0.9321 2.4982 1.2379 C 0 0 0 0 0 0 -0.5861 3.6495 1.9712 C 0 0 0 0 0 0 -1.2391 3.9216 3.1903 C 0 0 0 0 0 0 -0.1270 2.1516 -0.3235 S 0 0 0 0 0 0 0.5310 0.8411 -0.2568 O 0 0 0 0 0 0 0.5993 3.3525 -0.7565 O 0 0 0 0 0 0 -1.4356 1.9852 -1.3947 N 0 0 0 0 0 0 -9.5172 6.8789 18.1156 H 0 0 0 0 0 0 -10.8944 5.7813 17.9333 H 0 0 0 0 0 0 -9.4329 5.2340 18.7688 H 0 0 0 0 0 0 -8.1743 6.3738 14.0804 H 0 0 0 0 0 0 -6.8429 5.6647 12.1303 H 0 0 0 0 0 0 -4.6540 2.9111 14.6228 H 0 0 0 0 0 0 -5.9807 3.6294 16.5784 H 0 0 0 0 0 0 -2.9560 3.7695 13.0969 H 0 0 0 0 0 0 -1.6343 3.0392 11.1425 H 0 0 0 0 0 0 -5.2297 2.9686 8.7525 H 0 0 0 0 0 0 -6.5395 3.6943 10.7035 H 0 0 0 0 0 0 -3.7008 3.5947 7.4131 H 0 0 0 0 0 0 -2.1551 1.6103 6.0411 H 0 0 0 0 0 0 -1.1855 3.0569 6.2357 H 0 0 0 0 0 0 -2.9974 4.4175 5.1204 H 0 0 0 0 0 0 -3.9635 2.9744 4.9265 H 0 0 0 0 0 0 -3.3403 1.2157 3.2872 H 0 0 0 0 0 0 -2.1784 0.7449 1.1275 H 0 0 0 0 0 0 0.1796 4.3137 1.5965 H 0 0 0 0 0 0 -0.9667 4.8026 3.7541 H 0 0 0 0 0 0 -1.0913 1.5402 -2.2425 H 0 0 0 0 0 0 -1.8032 2.9110 -1.6006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03217141 > -16.1961 > 8.22654e-05 > 1 > ZINC03217141-1037 $$$$ ZINC03217204 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.3611 0.9904 -6.5703 C 0 0 0 0 0 0 0.6913 1.7091 -7.5732 C 0 0 0 0 0 0 -0.5471 2.3089 -7.2853 C 0 0 0 0 0 0 -1.1375 2.2034 -6.0111 C 0 0 0 0 0 0 -0.4628 1.4720 -4.9950 C 0 0 0 0 0 0 0.7902 0.8734 -5.2898 C 0 0 0 0 0 0 -1.0811 1.3907 -3.7157 C 0 0 0 0 0 0 -2.3216 2.0362 -3.5303 C 0 0 0 0 0 0 -2.9057 2.7290 -4.6005 C 0 0 0 0 0 0 -2.3201 2.8130 -5.8071 N 0 0 0 0 0 0 -4.1936 3.4094 -4.4744 C 0 0 0 0 0 0 -4.9560 4.1196 -5.3618 C 0 0 0 0 0 0 -6.1175 4.5433 -4.6570 C 0 0 0 0 0 0 -5.9806 4.0606 -3.3865 C 0 0 0 0 0 0 -4.8143 3.3690 -3.2575 O 0 0 0 0 0 0 -0.4893 0.6447 -2.5543 C 0 0 0 0 0 0 -0.0018 -0.4773 -2.6631 O 0 0 0 0 0 0 -0.5289 1.3149 -1.3985 N 0 0 0 0 0 0 -0.0113 0.8004 -0.1383 C 0 0 0 0 0 0 -0.2364 1.8041 1.0013 C 0 0 0 0 0 0 0.2966 1.2906 2.3252 C 0 0 0 0 0 0 -0.5341 0.5256 3.1733 C 0 0 0 0 0 0 -0.0371 0.0438 4.4009 C 0 0 0 0 0 0 1.2906 0.3246 4.7743 C 0 0 0 0 0 0 2.1250 1.0889 3.9362 C 0 0 0 0 0 0 1.6268 1.5704 2.7087 C 0 0 0 0 0 0 1.9025 -0.2752 6.3466 S 0 0 0 0 0 0 1.7995 -1.7390 6.3876 O 0 0 0 0 0 0 3.1624 0.4132 6.6562 O 0 0 0 0 0 0 0.7584 0.3244 7.4507 N 0 0 0 0 0 0 2.3138 0.5235 -6.7824 H 0 0 0 0 0 0 1.1244 1.8005 -8.5591 H 0 0 0 0 0 0 -1.0669 2.8642 -8.0503 H 0 0 0 0 0 0 1.3363 0.3098 -4.5485 H 0 0 0 0 0 0 -2.8487 1.9758 -2.5889 H 0 0 0 0 0 0 -4.6935 4.3015 -6.3937 H 0 0 0 0 0 0 -6.9467 5.1253 -5.0327 H 0 0 0 0 0 0 -6.5886 4.1133 -2.4945 H 0 0 0 0 0 0 -0.9328 2.2378 -1.4296 H 0 0 0 0 0 0 -0.5008 -0.1479 0.0924 H 0 0 0 0 0 0 1.0537 0.5862 -0.2478 H 0 0 0 0 0 0 0.2486 2.7535 0.7693 H 0 0 0 0 0 0 -1.3004 2.0202 1.1091 H 0 0 0 0 0 0 -1.5521 0.3020 2.8870 H 0 0 0 0 0 0 -0.6596 -0.5439 5.0605 H 0 0 0 0 0 0 3.1414 1.2978 4.2378 H 0 0 0 0 0 0 2.2717 2.1517 2.0647 H 0 0 0 0 0 0 0.9243 1.3199 7.5777 H 0 0 0 0 0 0 0.8810 -0.1737 8.3296 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03217204 > -53.4164 > 6.608e-05 > 1 > ZINC03217204-1038 $$$$ ZINC03220038 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4536 1.2517 -0.4817 C 0 0 0 0 0 0 -5.0036 0.3423 -1.4090 C 0 0 0 0 0 0 -4.4853 -0.9712 -1.5190 C 0 0 0 0 0 0 -3.3986 -1.3544 -0.7031 C 0 0 0 0 0 0 -2.8459 -0.4401 0.2130 C 0 0 0 0 0 0 -3.3717 0.8603 0.3319 C 0 0 0 0 0 0 -1.4403 -0.9174 1.2178 S 0 0 0 0 0 0 -1.2811 -2.3785 1.2036 O 0 0 0 0 0 0 -1.4650 -0.1579 2.4757 O 0 0 0 0 0 0 -0.0902 -0.2788 0.3555 N 0 0 0 0 0 0 0.2122 -0.3777 -0.9508 C 0 0 0 0 0 0 -0.1567 -1.5061 -1.7166 C 0 0 0 0 0 0 0.1609 -1.5709 -3.0869 C 0 0 0 0 0 0 0.8613 -0.5150 -3.6985 C 0 0 0 0 0 0 1.2477 0.6038 -2.9372 C 0 0 0 0 0 0 0.9270 0.6712 -1.5672 C 0 0 0 0 0 0 1.2510 -0.5921 -5.3763 Cl 0 0 0 0 0 0 -5.0290 -1.9438 -2.5235 C 0 0 0 0 0 0 -4.2842 -2.7491 -3.0802 O 0 0 0 0 0 0 -6.3579 -1.9000 -2.7022 N 0 0 0 0 0 0 -7.0338 -2.6957 -3.5654 N 0 0 0 0 0 0 -8.3107 -2.5616 -3.6199 C 0 0 0 0 0 0 -9.1426 -3.3741 -4.5205 C 0 0 0 0 0 0 -8.5786 -4.3588 -5.3687 C 0 0 0 0 0 0 -9.3974 -5.1253 -6.2233 C 0 0 0 0 0 0 -10.7882 -4.9088 -6.2332 C 0 0 0 0 0 0 -11.3500 -3.9340 -5.3944 C 0 0 0 0 0 0 -10.5394 -3.1668 -4.5395 C 0 0 0 0 0 0 -12.6968 -3.7648 -5.4429 O 0 0 0 0 0 0 -11.6221 -5.6258 -7.0432 O 0 0 0 0 0 0 -4.8521 2.2533 -0.4022 H 0 0 0 0 0 0 -5.8128 0.6699 -2.0464 H 0 0 0 0 0 0 -2.9802 -2.3482 -0.7835 H 0 0 0 0 0 0 -2.9355 1.5488 1.0414 H 0 0 0 0 0 0 0.3865 0.4383 0.8763 H 0 0 0 0 0 0 -0.6763 -2.3388 -1.2663 H 0 0 0 0 0 0 -0.1310 -2.4338 -3.6676 H 0 0 0 0 0 0 1.7897 1.4108 -3.4076 H 0 0 0 0 0 0 1.2289 1.5402 -1.0011 H 0 0 0 0 0 0 -6.9067 -1.2510 -2.1616 H 0 0 0 0 0 0 -8.8146 -1.8286 -2.9873 H 0 0 0 0 0 0 -7.5111 -4.5330 -5.3682 H 0 0 0 0 0 0 -8.9461 -5.8708 -6.8611 H 0 0 0 0 0 0 -10.9989 -2.4237 -3.9043 H 0 0 0 0 0 0 -13.0088 -4.3926 -6.0857 H 0 0 0 0 0 0 -11.1682 -6.2638 -7.5733 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03220038 > -22.217 > 7.54748e-05 > 1 > ZINC03220038-1039 $$$$ ZINC03221552 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.4420 -0.5574 4.8118 C 0 0 0 0 0 0 0.7409 -0.8872 4.1279 C 0 0 0 0 0 0 0.7957 -0.7821 2.7255 C 0 0 0 0 0 0 -0.3299 -0.3481 1.9852 C 0 0 0 0 0 0 -1.5180 -0.0266 2.6872 C 0 0 0 0 0 0 -1.5709 -0.1308 4.0905 C 0 0 0 0 0 0 -0.2038 -0.2048 0.4629 C 0 0 1 0 0 0 0.6790 -0.7548 0.1440 H 0 0 0 0 0 0 -1.3957 -0.7117 -0.3709 C 0 0 0 0 0 0 -2.5768 0.0740 -0.3974 C 0 0 0 0 0 0 -3.6907 -0.2928 -1.1707 C 0 0 0 0 0 0 -3.6445 -1.4504 -1.9587 C 0 0 0 0 0 0 -2.4809 -2.2366 -1.9698 C 0 0 0 0 0 0 -1.3589 -1.8944 -1.1819 C 0 0 0 0 0 0 -0.2452 -2.7653 -1.3411 N 0 0 0 0 0 0 0.4294 -3.4137 -0.3802 C 0 0 0 0 0 0 0.3237 -3.1471 0.8116 O 0 0 0 0 0 0 1.3543 -4.4974 -0.8525 C 0 0 0 0 0 0 2.0341 -4.3990 -2.0912 C 0 0 0 0 0 0 2.9123 -5.4221 -2.5027 C 0 0 0 0 0 0 3.1268 -6.5443 -1.6805 C 0 0 0 0 0 0 2.4660 -6.6425 -0.4423 C 0 0 0 0 0 0 1.5879 -5.6211 -0.0283 C 0 0 0 0 0 0 4.2038 -7.7905 -2.1877 Cl 0 0 0 0 0 0 -5.0981 0.6988 -1.1602 Cl 0 0 0 0 0 0 1.3753 1.7469 0.6258 C 0 0 0 0 0 0 1.7263 2.9465 -0.2374 C 0 0 0 0 0 0 1.1140 3.0844 -1.2962 O 0 0 0 0 0 0 2.6748 3.7905 0.1851 N 0 0 0 0 0 0 2.9793 4.9243 -0.5647 N 0 0 0 0 0 0 -0.4887 -0.6473 5.8887 H 0 0 0 0 0 0 1.6016 -1.2356 4.6825 H 0 0 0 0 0 0 1.7117 -1.0658 2.2263 H 0 0 0 0 0 0 -2.4187 0.2900 2.1882 H 0 0 0 0 0 0 -2.4842 0.1058 4.6198 H 0 0 0 0 0 0 -2.6643 0.9854 0.1736 H 0 0 0 0 0 0 -4.4998 -1.7316 -2.5578 H 0 0 0 0 0 0 -2.4703 -3.1228 -2.5902 H 0 0 0 0 0 0 -0.1425 -3.2004 -2.2475 H 0 0 0 0 0 0 1.9047 -3.5426 -2.7361 H 0 0 0 0 0 0 3.4304 -5.3503 -3.4485 H 0 0 0 0 0 0 2.6366 -7.5021 0.1903 H 0 0 0 0 0 0 1.0903 -5.7053 0.9286 H 0 0 0 0 0 0 1.2822 2.0335 1.6748 H 0 0 0 0 0 0 2.1794 1.0145 0.5402 H 0 0 0 0 0 0 3.1673 3.6653 1.0614 H 0 0 0 0 0 0 3.8942 4.8215 -1.0029 H 0 0 0 0 0 0 2.2867 5.0248 -1.3088 H 0 0 0 0 0 0 0.0992 1.1965 0.1195 N 0 3 0 0 0 0 -0.6489 1.7937 0.4337 H 0 0 0 0 0 0 0.1537 1.3058 -0.8873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03221552 > 7_S_49_9_4_8 > -4.43344 > 9.61305e-05 > 1 > 7_S_49_9_4_8 > 7_S_49_9_4_8 > ZINC03221552-1040 $$$$ ZINC03221553 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.3299 -2.9118 3.3470 C 0 0 0 0 0 0 -0.9937 -2.9063 2.9107 C 0 0 0 0 0 0 -0.3200 -1.6851 2.7219 C 0 0 0 0 0 0 -0.9695 -0.4517 2.9677 C 0 0 0 0 0 0 -2.3140 -0.4729 3.4147 C 0 0 0 0 0 0 -2.9873 -1.6954 3.6016 C 0 0 0 0 0 0 -0.2066 0.8523 2.7009 C 0 0 2 0 0 0 0.8531 0.6159 2.6346 H 0 0 0 0 0 0 -0.3712 1.9660 3.7522 C 0 0 0 0 0 0 -1.5921 2.6884 3.7771 C 0 0 0 0 0 0 -1.8041 3.7501 4.6721 C 0 0 0 0 0 0 -0.7869 4.1331 5.5564 C 0 0 0 0 0 0 0.4405 3.4508 5.5400 C 0 0 0 0 0 0 0.6636 2.3669 4.6613 C 0 0 0 0 0 0 1.9724 1.8142 4.7353 N 0 0 0 0 0 0 2.3079 0.5308 4.9330 C 0 0 0 0 0 0 1.5102 -0.3949 4.8348 O 0 0 0 0 0 0 3.7480 0.2795 5.2731 C 0 0 0 0 0 0 4.7830 1.0881 4.7429 C 0 0 0 0 0 0 6.1293 0.8188 5.0629 C 0 0 0 0 0 0 6.4547 -0.2617 5.9041 C 0 0 0 0 0 0 5.4332 -1.0780 6.4233 C 0 0 0 0 0 0 4.0866 -0.8114 6.1050 C 0 0 0 0 0 0 8.1026 -0.5876 6.2894 Cl 0 0 0 0 0 0 -3.3081 4.5878 4.6584 Cl 0 0 0 0 0 0 -0.1861 0.5076 0.2089 C 0 0 0 0 0 0 -0.1346 1.3994 -1.0196 C 0 0 0 0 0 0 -0.1151 2.6168 -0.8387 O 0 0 0 0 0 0 -0.1124 0.8302 -2.2303 N 0 0 0 0 0 0 -0.1154 1.6274 -3.3726 N 0 0 0 0 0 0 -2.8456 -3.8499 3.5021 H 0 0 0 0 0 0 -0.4828 -3.8434 2.7358 H 0 0 0 0 0 0 0.7143 -1.7141 2.4088 H 0 0 0 0 0 0 -2.8639 0.4253 3.6412 H 0 0 0 0 0 0 -4.0102 -1.7052 3.9534 H 0 0 0 0 0 0 -2.4046 2.4518 3.1074 H 0 0 0 0 0 0 -0.9473 4.9530 6.2430 H 0 0 0 0 0 0 1.2102 3.7695 6.2302 H 0 0 0 0 0 0 2.7146 2.4519 4.9880 H 0 0 0 0 0 0 4.5674 1.9131 4.0805 H 0 0 0 0 0 0 6.9206 1.4358 4.6613 H 0 0 0 0 0 0 5.6855 -1.9109 7.0644 H 0 0 0 0 0 0 3.3106 -1.4499 6.5056 H 0 0 0 0 0 0 -0.9148 -0.2946 0.0799 H 0 0 0 0 0 0 0.7981 0.0579 0.3489 H 0 0 0 0 0 0 -0.1329 -0.1740 -2.3628 H 0 0 0 0 0 0 -0.2877 2.5964 -3.0993 H 0 0 0 0 0 0 0.7949 1.5902 -3.8304 H 0 0 0 0 0 0 -0.5484 1.3621 1.3605 N 0 3 0 0 0 0 -0.0717 2.2406 1.1886 H 0 0 0 0 0 0 -1.5358 1.5562 1.3113 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03221553 > 7_R_49_9_4_8 > -4.43344 > 6.97493e-05 > 1 > 7_R_49_9_4_8 > 7_R_49_9_4_8 > ZINC03221553-1041 $$$$ ZINC03222964 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.2492 -2.0987 1.6197 C 0 0 0 0 0 0 1.9845 -1.2649 1.7947 C 0 0 0 0 0 0 1.4856 -1.1831 2.9152 O 0 0 0 0 0 0 1.4227 -0.5938 0.5876 C 0 0 0 0 0 0 2.0889 -0.6221 -0.6606 C 0 0 0 0 0 0 1.5387 0.0389 -1.7749 C 0 0 0 0 0 0 0.3189 0.7291 -1.6559 C 0 0 0 0 0 0 -0.3678 0.7563 -0.4250 C 0 0 0 0 0 0 0.1971 0.1028 0.6962 C 0 0 0 0 0 0 -1.5823 1.4895 -0.3745 N 0 0 0 0 0 0 -2.6229 1.3669 0.4722 C 0 0 0 0 0 0 -2.6753 0.5271 1.3696 O 0 0 0 0 0 0 -3.8191 2.3206 0.2733 C 0 0 1 0 0 0 -3.8337 2.9588 1.1598 H 0 0 0 0 0 0 -3.6631 3.2038 -0.9693 C 0 0 0 0 0 0 -4.0255 2.7195 -2.2472 C 0 0 0 0 0 0 -3.8475 3.5242 -3.3889 C 0 0 0 0 0 0 -3.3054 4.8172 -3.2614 C 0 0 0 0 0 0 -2.9434 5.3063 -1.9917 C 0 0 0 0 0 0 -3.1212 4.5023 -0.8492 C 0 0 0 0 0 0 -4.9983 1.5250 0.2204 O 0 0 0 0 0 0 -6.1835 2.0269 0.6051 C 0 0 0 0 0 0 -6.3457 3.1903 0.9769 O 0 0 0 0 0 0 -7.2880 1.0290 0.5122 C 0 0 0 0 0 0 -7.0429 -0.3319 0.2120 C 0 0 0 0 0 0 -8.1077 -1.2507 0.1340 C 0 0 0 0 0 0 -9.4376 -0.8299 0.3436 C 0 0 0 0 0 0 -9.6848 0.5278 0.6558 C 0 0 0 0 0 0 -8.6189 1.4451 0.7371 C 0 0 0 0 0 0 -10.4552 -1.8200 0.2684 N 0 0 0 0 0 0 -11.7779 -1.6664 0.0856 C 0 0 0 0 0 0 -12.3458 -0.5907 -0.0808 O 0 0 0 0 0 0 -12.5971 -2.9496 0.0668 C 0 0 0 0 0 0 4.0827 -1.4651 1.3187 H 0 0 0 0 0 0 3.5090 -2.5844 2.5601 H 0 0 0 0 0 0 3.0943 -2.8704 0.8664 H 0 0 0 0 0 0 3.0288 -1.1399 -0.7831 H 0 0 0 0 0 0 2.0548 0.0178 -2.7239 H 0 0 0 0 0 0 -0.0871 1.2308 -2.5225 H 0 0 0 0 0 0 -0.2983 0.1321 1.6569 H 0 0 0 0 0 0 -1.7277 2.1620 -1.1134 H 0 0 0 0 0 0 -4.4442 1.7282 -2.3543 H 0 0 0 0 0 0 -4.1324 3.1517 -4.3628 H 0 0 0 0 0 0 -3.1741 5.4373 -4.1370 H 0 0 0 0 0 0 -2.5341 6.3019 -1.8936 H 0 0 0 0 0 0 -2.8435 4.8891 0.1215 H 0 0 0 0 0 0 -6.0359 -0.6887 0.0480 H 0 0 0 0 0 0 -7.8884 -2.2836 -0.0933 H 0 0 0 0 0 0 -10.6844 0.8891 0.8468 H 0 0 0 0 0 0 -8.8312 2.4780 0.9760 H 0 0 0 0 0 0 -10.1355 -2.7732 0.3176 H 0 0 0 0 0 0 -12.4735 -3.4980 1.0006 H 0 0 0 0 0 0 -13.6565 -2.7204 -0.0536 H 0 0 0 0 0 0 -12.2919 -3.5870 -0.7628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03222964 > 13_R_21_11_15_14 > 9.65079 > 7.33205e-05 > 1 > 13_R_21_11_15_14 > 13_R_21_11_15_14 > ZINC03222964-1042 $$$$ ZINC03222965 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.5688 13.0749 -4.2203 C 0 0 0 0 0 0 -5.0300 11.6651 -3.8671 C 0 0 0 0 0 0 -5.6845 11.0365 -4.6964 O 0 0 0 0 0 0 -4.6584 11.1285 -2.5265 C 0 0 0 0 0 0 -3.8136 11.8431 -1.6443 C 0 0 0 0 0 0 -3.4685 11.2978 -0.3935 C 0 0 0 0 0 0 -3.9651 10.0390 -0.0099 C 0 0 0 0 0 0 -4.8194 9.3175 -0.8685 C 0 0 0 0 0 0 -5.1521 9.8640 -2.1310 C 0 0 0 0 0 0 -5.2651 8.0451 -0.4240 N 0 0 0 0 0 0 -6.3401 7.3320 -0.8077 C 0 0 0 0 0 0 -7.1629 7.7081 -1.6404 O 0 0 0 0 0 0 -6.5312 5.9755 -0.1141 C 0 0 2 0 0 0 -7.1530 5.3692 -0.7774 H 0 0 0 0 0 0 -7.2724 6.1760 1.2083 C 0 0 0 0 0 0 -6.5739 6.2674 2.4356 C 0 0 0 0 0 0 -7.2758 6.4634 3.6409 C 0 0 0 0 0 0 -8.6791 6.5737 3.6299 C 0 0 0 0 0 0 -9.3811 6.4882 2.4128 C 0 0 0 0 0 0 -8.6800 6.2906 1.2075 C 0 0 0 0 0 0 -5.2461 5.3761 0.0543 O 0 0 0 0 0 0 -5.1109 4.0376 0.0989 C 0 0 0 0 0 0 -6.0516 3.2489 0.0094 O 0 0 0 0 0 0 -3.6944 3.6103 0.2877 C 0 0 0 0 0 0 -3.4009 2.2376 0.4443 C 0 0 0 0 0 0 -2.0745 1.8025 0.6319 C 0 0 0 0 0 0 -1.0138 2.7310 0.6741 C 0 0 0 0 0 0 -1.3008 4.1057 0.5009 C 0 0 0 0 0 0 -2.6275 4.5398 0.3132 C 0 0 0 0 0 0 0.2997 2.2163 0.8517 N 0 0 0 0 0 0 1.4123 2.8509 1.2593 C 0 0 0 0 0 0 1.4698 4.0351 1.5793 O 0 0 0 0 0 0 2.6711 1.9980 1.3367 C 0 0 0 0 0 0 -4.9281 13.7889 -3.4800 H 0 0 0 0 0 0 -3.4811 13.1186 -4.2631 H 0 0 0 0 0 0 -4.9629 13.3634 -5.1946 H 0 0 0 0 0 0 -3.4130 12.8099 -1.9112 H 0 0 0 0 0 0 -2.8193 11.8463 0.2738 H 0 0 0 0 0 0 -3.6885 9.6384 0.9546 H 0 0 0 0 0 0 -5.7847 9.3182 -2.8173 H 0 0 0 0 0 0 -4.7352 7.6182 0.3187 H 0 0 0 0 0 0 -5.4975 6.1832 2.4646 H 0 0 0 0 0 0 -6.7378 6.5280 4.5759 H 0 0 0 0 0 0 -9.2177 6.7242 4.5547 H 0 0 0 0 0 0 -10.4581 6.5754 2.4022 H 0 0 0 0 0 0 -9.2261 6.2328 0.2759 H 0 0 0 0 0 0 -4.1989 1.5081 0.4232 H 0 0 0 0 0 0 -1.8848 0.7457 0.7510 H 0 0 0 0 0 0 -0.5163 4.8477 0.4997 H 0 0 0 0 0 0 -2.8060 5.5966 0.1827 H 0 0 0 0 0 0 0.4022 1.2272 0.6942 H 0 0 0 0 0 0 2.9010 1.5630 0.3641 H 0 0 0 0 0 0 3.5221 2.6062 1.6453 H 0 0 0 0 0 0 2.5466 1.1959 2.0639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03222965 > 13_S_21_11_15_14 > 8.36132 > 6.79802e-05 > 1 > 13_S_21_11_15_14 > 13_S_21_11_15_14 > ZINC03222965-1043 $$$$ ZINC03225447 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.1468 -10.7164 -0.1583 C 0 0 0 0 0 0 -5.2020 -9.8244 -0.7789 C 0 0 0 0 0 0 -5.9953 -8.9923 0.0361 C 0 0 0 0 0 0 -6.9735 -8.1606 -0.5415 C 0 0 0 0 0 0 -7.1633 -8.1471 -1.9405 C 0 0 0 0 0 0 -6.3751 -8.9899 -2.7515 C 0 0 0 0 0 0 -5.3957 -9.8212 -2.1747 C 0 0 0 0 0 0 -8.0844 -7.3583 -2.5213 N 0 0 0 0 0 0 -8.6528 -5.8067 -2.0331 S 0 0 0 0 0 0 -9.4071 -6.0182 -0.7888 O 0 0 0 0 0 0 -9.2911 -5.2521 -3.2350 O 0 0 0 0 0 0 -7.1478 -4.8965 -1.6907 C 0 0 0 0 0 0 -6.3609 -4.4353 -2.7622 C 0 0 0 0 0 0 -5.1657 -3.7359 -2.4985 C 0 0 0 0 0 0 -4.7598 -3.4858 -1.1677 C 0 0 0 0 0 0 -5.5545 -3.9663 -0.0982 C 0 0 0 0 0 0 -6.7501 -4.6667 -0.3596 C 0 0 0 0 0 0 -3.4728 -2.7553 -0.9101 C 0 0 0 0 0 0 -2.5227 -2.8482 -1.6830 O 0 0 0 0 0 0 -3.4665 -1.9609 0.1657 N 0 0 0 0 0 0 -2.3314 -1.1390 0.5608 C 0 0 0 0 0 0 -2.6005 -0.4446 1.9028 C 0 0 0 0 0 0 -1.4525 0.4188 2.3243 C 0 0 0 0 0 0 -0.4676 0.0846 3.2192 C 0 0 0 0 0 0 0.4121 1.1482 3.3380 N 0 0 0 0 0 0 1.2230 1.1397 3.9385 H 0 0 0 0 0 0 0.0261 2.1956 2.5280 C 0 0 0 0 0 0 -1.1596 1.7534 1.8715 C 0 0 0 0 0 0 -1.7703 2.6521 0.9656 C 0 0 0 0 0 0 -1.2256 3.9312 0.7267 C 0 0 0 0 0 0 -0.0534 4.3405 1.3914 C 0 0 0 0 0 0 0.5773 3.4681 2.2979 C 0 0 0 0 0 0 -4.0054 -11.6221 -0.7489 H 0 0 0 0 0 0 -3.1939 -10.1896 -0.1033 H 0 0 0 0 0 0 -4.4332 -11.0156 0.8505 H 0 0 0 0 0 0 -5.8622 -8.9907 1.1082 H 0 0 0 0 0 0 -7.5822 -7.5461 0.1048 H 0 0 0 0 0 0 -6.5059 -9.0018 -3.8237 H 0 0 0 0 0 0 -4.7942 -10.4556 -2.8097 H 0 0 0 0 0 0 -8.2932 -7.5523 -3.4861 H 0 0 0 0 0 0 -6.6778 -4.6249 -3.7776 H 0 0 0 0 0 0 -4.5545 -3.3882 -3.3205 H 0 0 0 0 0 0 -5.2488 -3.8162 0.9271 H 0 0 0 0 0 0 -7.3610 -5.0368 0.4512 H 0 0 0 0 0 0 -4.3136 -1.9022 0.7065 H 0 0 0 0 0 0 -2.1376 -0.3987 -0.2179 H 0 0 0 0 0 0 -1.4373 -1.7619 0.6326 H 0 0 0 0 0 0 -2.8031 -1.1925 2.6704 H 0 0 0 0 0 0 -3.5028 0.1637 1.8279 H 0 0 0 0 0 0 -0.3227 -0.8289 3.7805 H 0 0 0 0 0 0 -2.6679 2.3491 0.4493 H 0 0 0 0 0 0 -1.7092 4.6012 0.0291 H 0 0 0 0 0 0 0.3604 5.3217 1.2042 H 0 0 0 0 0 0 1.4765 3.7764 2.8088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03225447 > -13.1481 > 9.86503e-05 > 1 > ZINC03225447-1044 $$$$ ZINC03229166 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8463 -2.6246 -5.3538 C 0 0 0 0 0 0 0.8371 -2.2860 -4.2764 C 0 0 0 0 0 0 0.6710 -3.1392 -3.1681 C 0 0 0 0 0 0 -0.2695 -2.8235 -2.1705 C 0 0 0 0 0 0 -1.0514 -1.6536 -2.2706 C 0 0 0 0 0 0 -0.8914 -0.7978 -3.3862 C 0 0 0 0 0 0 0.0535 -1.1196 -4.3832 C 0 0 0 0 0 0 -1.7067 0.4777 -3.5170 C 0 0 0 0 0 0 -1.9418 -1.3497 -1.3118 N 0 0 0 0 0 0 -1.6726 -1.3159 0.3858 S 0 0 0 0 0 0 -1.5961 -2.7187 0.8199 O 0 0 0 0 0 0 -2.6959 -0.3991 0.9073 O 0 0 0 0 0 0 -0.0638 -0.5412 0.5153 C 0 0 0 0 0 0 1.0651 -1.3060 0.8650 C 0 0 0 0 0 0 2.3318 -0.6908 0.9156 C 0 0 0 0 0 0 2.4626 0.6813 0.6151 C 0 0 0 0 0 0 1.3250 1.4529 0.2734 C 0 0 0 0 0 0 0.0600 0.8285 0.2202 C 0 0 0 0 0 0 1.4445 2.9032 -0.0891 C 0 0 0 0 0 0 0.6857 3.4216 -0.9086 O 0 0 0 0 0 0 2.3717 3.6009 0.5760 N 0 0 0 0 0 0 2.5434 4.9599 0.3357 N 0 0 0 0 0 0 3.6203 5.6879 0.8162 C 0 0 0 0 0 0 4.6016 5.1614 1.5734 C 0 0 0 0 0 0 3.6452 7.0973 0.3810 C 0 0 0 0 0 0 2.4578 7.8651 0.3666 C 0 0 0 0 0 0 2.4793 9.2139 -0.0391 C 0 0 0 0 0 0 3.6911 9.8123 -0.4318 C 0 0 0 0 0 0 4.8807 9.0605 -0.4145 C 0 0 0 0 0 0 4.8571 7.7121 -0.0072 C 0 0 0 0 0 0 1.3655 -3.1847 -6.1561 H 0 0 0 0 0 0 2.2798 -1.7186 -5.7784 H 0 0 0 0 0 0 2.6597 -3.2294 -4.9521 H 0 0 0 0 0 0 1.2585 -4.0413 -3.0782 H 0 0 0 0 0 0 -0.3930 -3.4934 -1.3315 H 0 0 0 0 0 0 0.1816 -0.4673 -5.2350 H 0 0 0 0 0 0 -1.5238 1.1350 -2.6660 H 0 0 0 0 0 0 -1.4452 1.0265 -4.4220 H 0 0 0 0 0 0 -2.7715 0.2483 -3.5607 H 0 0 0 0 0 0 -2.6347 -0.6723 -1.5797 H 0 0 0 0 0 0 0.9524 -2.3595 1.0776 H 0 0 0 0 0 0 3.2036 -1.2765 1.1706 H 0 0 0 0 0 0 3.4467 1.1281 0.6310 H 0 0 0 0 0 0 -0.8204 1.3907 -0.0585 H 0 0 0 0 0 0 2.9507 3.1976 1.2948 H 0 0 0 0 0 0 1.9124 5.3630 -0.3512 H 0 0 0 0 0 0 5.4272 5.7714 1.9113 H 0 0 0 0 0 0 4.6113 4.1271 1.8782 H 0 0 0 0 0 0 1.5221 7.4259 0.6809 H 0 0 0 0 0 0 1.5657 9.7905 -0.0443 H 0 0 0 0 0 0 3.7085 10.8470 -0.7428 H 0 0 0 0 0 0 5.8126 9.5172 -0.7146 H 0 0 0 0 0 0 5.7769 7.1460 -0.0068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03229166 > -19.2205 > 6.93727e-05 > 1 > ZINC03229166-1045 $$$$ ZINC03230138 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.4149 12.8418 -0.1951 C 0 0 0 0 0 0 3.0247 12.0383 0.9086 O 0 0 0 0 0 0 3.2043 10.6750 0.8181 C 0 0 0 0 0 0 3.7692 10.0178 -0.3019 C 0 0 0 0 0 0 3.9136 8.6167 -0.3069 C 0 0 0 0 0 0 3.4967 7.8406 0.7951 C 0 0 0 0 0 0 2.9417 8.4996 1.9190 C 0 0 0 0 0 0 2.7967 9.9002 1.9218 C 0 0 0 0 0 0 2.5539 7.7905 3.0195 O 0 0 0 0 0 0 3.6595 6.3742 0.7521 C 0 0 0 0 0 0 4.8440 5.8127 0.4450 C 0 0 0 0 0 0 2.4986 5.6536 0.9907 N 0 0 0 0 0 0 2.4331 4.2678 0.8847 N 0 0 0 0 0 0 1.2518 3.6480 0.7802 C 0 0 0 0 0 0 0.1868 4.2637 0.7551 O 0 0 0 0 0 0 1.3037 2.1559 0.6151 C 0 0 0 0 0 0 0.3207 1.5031 -0.1589 C 0 0 0 0 0 0 0.3438 0.1039 -0.3157 C 0 0 0 0 0 0 1.3503 -0.6675 0.3044 C 0 0 0 0 0 0 2.3165 -0.0209 1.1031 C 0 0 0 0 0 0 2.2945 1.3793 1.2596 C 0 0 0 0 0 0 1.4052 -2.0046 0.1728 N 0 0 0 0 0 0 0.8120 -3.0105 -1.0935 S 0 0 0 0 0 0 1.4943 -4.2973 -0.8967 O 0 0 0 0 0 0 -0.6530 -2.8960 -1.0694 O 0 0 0 0 0 0 1.4146 -2.3191 -2.6216 C 0 0 0 0 0 0 2.6630 -2.5005 -3.1559 C 0 0 0 0 0 0 2.8432 -1.8104 -4.3928 C 0 0 0 0 0 0 1.7261 -1.1149 -4.7811 C 0 0 0 0 0 0 0.4240 -1.2991 -3.6322 S 0 0 0 0 0 0 3.2030 13.8872 0.0288 H 0 0 0 0 0 0 4.4846 12.7573 -0.3912 H 0 0 0 0 0 0 2.8592 12.5786 -1.0961 H 0 0 0 0 0 0 4.0983 10.5653 -1.1716 H 0 0 0 0 0 0 4.3396 8.1329 -1.1734 H 0 0 0 0 0 0 2.3708 10.3900 2.7851 H 0 0 0 0 0 0 2.7592 6.8710 2.9201 H 0 0 0 0 0 0 5.7101 6.4302 0.2511 H 0 0 0 0 0 0 4.9871 4.7456 0.3794 H 0 0 0 0 0 0 1.5939 6.1236 0.9788 H 0 0 0 0 0 0 3.3112 3.7760 0.8419 H 0 0 0 0 0 0 -0.4615 2.0793 -0.6340 H 0 0 0 0 0 0 -0.4313 -0.3633 -0.9056 H 0 0 0 0 0 0 3.0845 -0.5922 1.6043 H 0 0 0 0 0 0 3.0370 1.8455 1.8905 H 0 0 0 0 0 0 2.0299 -2.4976 0.7873 H 0 0 0 0 0 0 3.4342 -3.1038 -2.6995 H 0 0 0 0 0 0 3.7708 -1.8514 -4.9462 H 0 0 0 0 0 0 1.5810 -0.5134 -5.6677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC03230138 > 0.306407 > 6.32933e-05 > 1 > ZINC03230138-1046 $$$$ ZINC03230298 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.9720 0.4423 -0.2508 C 0 0 0 0 0 0 5.1590 1.4839 0.0052 C 0 0 0 0 0 0 3.7330 1.3805 0.1429 C 0 0 0 0 0 0 2.9195 0.2757 0.0555 C 0 0 0 0 0 0 1.5837 0.7480 0.2741 C 0 0 0 0 0 0 0.2862 0.1876 0.3251 C 0 0 0 0 0 0 -0.8430 0.9995 0.5752 C 0 0 0 0 0 0 -0.6982 2.3886 0.7795 C 0 0 0 0 0 0 0.5828 2.9726 0.7340 C 0 0 0 0 0 0 1.6899 2.1465 0.4841 C 0 0 0 0 0 0 3.0129 2.5230 0.4013 O 0 0 0 0 0 0 5.6251 2.7794 0.1636 N 0 0 0 0 0 0 6.9657 3.1460 0.0699 N 0 0 0 0 0 0 7.3350 4.4263 0.1914 C 0 0 0 0 0 0 6.5302 5.3287 0.4217 O 0 0 0 0 0 0 8.8111 4.6930 0.1091 C 0 0 0 0 0 0 9.6457 3.9433 -0.7520 C 0 0 0 0 0 0 11.0258 4.2184 -0.8250 C 0 0 0 0 0 0 11.5933 5.2461 -0.0430 C 0 0 0 0 0 0 10.7561 6.0142 0.7946 C 0 0 0 0 0 0 9.3767 5.7402 0.8673 C 0 0 0 0 0 0 12.9149 5.4767 -0.1329 N 0 0 0 0 0 0 13.9880 6.1823 1.0151 S 0 0 0 0 0 0 15.3304 5.8084 0.5480 O 0 0 0 0 0 0 13.5800 7.5864 1.1635 O 0 0 0 0 0 0 13.7105 5.3395 2.5607 C 0 0 0 0 0 0 14.2244 4.1224 2.9232 C 0 0 0 0 0 0 13.8126 3.7121 4.2274 C 0 0 0 0 0 0 12.9919 4.6264 4.8379 C 0 0 0 0 0 0 12.7117 6.0174 3.8200 S 0 0 0 0 0 0 7.0405 0.5461 -0.3498 H 0 0 0 0 0 0 5.5705 -0.5532 -0.3678 H 0 0 0 0 0 0 3.2127 -0.7429 -0.1375 H 0 0 0 0 0 0 0.1599 -0.8732 0.1707 H 0 0 0 0 0 0 -1.8281 0.5539 0.6106 H 0 0 0 0 0 0 -1.5680 3.0027 0.9702 H 0 0 0 0 0 0 0.7221 4.0318 0.8865 H 0 0 0 0 0 0 4.9605 3.5281 0.3473 H 0 0 0 0 0 0 7.6277 2.3981 -0.0555 H 0 0 0 0 0 0 9.2350 3.1616 -1.3741 H 0 0 0 0 0 0 11.6428 3.6304 -1.4889 H 0 0 0 0 0 0 11.1529 6.8307 1.3803 H 0 0 0 0 0 0 8.7468 6.3419 1.5081 H 0 0 0 0 0 0 13.4073 5.0168 -0.8792 H 0 0 0 0 0 0 14.8760 3.5305 2.2972 H 0 0 0 0 0 0 14.1311 2.7763 4.6649 H 0 0 0 0 0 0 12.5392 4.5766 5.8185 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 M END > ZINC03230298 > -16.6211 > 8.03898e-05 > 1 > ZINC03230298-1047 $$$$ ZINC03230335 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.0352 5.8280 0.9562 C 0 0 0 0 0 0 3.8431 6.4246 0.7744 C 0 0 0 0 0 0 3.6946 7.8845 0.9017 C 0 0 0 0 0 0 4.3919 8.6991 -0.0162 C 0 0 0 0 0 0 4.2742 10.0999 0.0264 C 0 0 0 0 0 0 3.4524 10.7051 0.9928 C 0 0 0 0 0 0 2.7526 9.9110 1.9228 C 0 0 0 0 0 0 2.8711 8.4951 1.8883 C 0 0 0 0 0 0 2.1688 7.7313 2.8525 C 0 0 0 0 0 0 1.3549 8.3588 3.8149 C 0 0 0 0 0 0 1.2360 9.7599 3.8325 C 0 0 0 0 0 0 1.9361 10.5344 2.8895 C 0 0 0 0 0 0 2.6819 5.7597 0.4169 N 0 0 0 0 0 0 2.5880 4.3732 0.3762 N 0 0 0 0 0 0 1.4140 3.7625 0.5725 C 0 0 0 0 0 0 0.3687 4.3855 0.7579 O 0 0 0 0 0 0 1.4291 2.2636 0.4746 C 0 0 0 0 0 0 0.2978 1.5831 -0.0240 C 0 0 0 0 0 0 0.2871 0.1776 -0.1111 C 0 0 0 0 0 0 1.4088 -0.5719 0.3043 C 0 0 0 0 0 0 2.5293 0.1038 0.8312 C 0 0 0 0 0 0 2.5408 1.5101 0.9179 C 0 0 0 0 0 0 1.4348 -1.9143 0.2308 N 0 0 0 0 0 0 0.5744 -2.9746 -0.8193 S 0 0 0 0 0 0 1.2883 -4.2555 -0.7209 O 0 0 0 0 0 0 -0.8477 -2.8487 -0.4701 O 0 0 0 0 0 0 0.8132 -2.3601 -2.4751 C 0 0 0 0 0 0 1.9122 -2.5695 -3.2660 C 0 0 0 0 0 0 1.8049 -1.9403 -4.5432 C 0 0 0 0 0 0 0.6229 -1.2626 -4.7044 C 0 0 0 0 0 0 -0.3877 -1.3887 -3.2858 S 0 0 0 0 0 0 5.9042 6.4143 1.2204 H 0 0 0 0 0 0 5.1774 4.7641 0.8523 H 0 0 0 0 0 0 5.0164 8.2419 -0.7699 H 0 0 0 0 0 0 4.8106 10.7097 -0.6859 H 0 0 0 0 0 0 3.3641 11.7816 1.0182 H 0 0 0 0 0 0 2.2470 6.6545 2.8732 H 0 0 0 0 0 0 0.8225 7.7618 4.5413 H 0 0 0 0 0 0 0.6113 10.2408 4.5713 H 0 0 0 0 0 0 1.8438 11.6105 2.9133 H 0 0 0 0 0 0 1.7926 6.2530 0.4388 H 0 0 0 0 0 0 3.4339 3.8737 0.1541 H 0 0 0 0 0 0 -0.5720 2.1431 -0.3392 H 0 0 0 0 0 0 -0.6003 -0.3106 -0.4870 H 0 0 0 0 0 0 3.3916 -0.4493 1.1743 H 0 0 0 0 0 0 3.4054 2.0006 1.3406 H 0 0 0 0 0 0 2.1852 -2.3818 0.7094 H 0 0 0 0 0 0 2.7716 -3.1508 -2.9654 H 0 0 0 0 0 0 2.5859 -2.0091 -5.2874 H 0 0 0 0 0 0 0.2782 -0.7037 -5.5634 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 M END > ZINC03230335 > 2.7743 > 0.000138442 > 1 > ZINC03230335-1048 $$$$ ZINC03231963 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.7463 6.4461 1.4698 C 0 0 0 0 0 0 -5.8185 7.2682 0.9434 C 0 0 0 0 0 0 -4.4086 6.8593 0.8026 C 0 0 0 0 0 0 -3.3667 7.7729 1.0785 C 0 0 0 0 0 0 -2.0206 7.3796 0.9561 C 0 0 0 0 0 0 -1.6963 6.0688 0.5604 C 0 0 0 0 0 0 -2.7299 5.1416 0.2866 C 0 0 0 0 0 0 -4.0757 5.5425 0.4127 C 0 0 0 0 0 0 -2.4541 3.8813 -0.0937 N 0 0 0 0 0 0 -1.2784 3.2585 -0.2871 C 0 0 0 0 0 0 -1.2758 1.9086 -0.6951 C 0 0 0 0 0 0 -0.0586 1.2315 -0.9050 C 0 0 0 0 0 0 1.1638 1.9016 -0.7077 C 0 0 0 0 0 0 1.1669 3.2497 -0.3004 C 0 0 0 0 0 0 -0.0476 3.9315 -0.0892 C 0 0 0 0 0 0 0.0143 5.6273 0.4224 S 0 0 0 0 0 0 -6.1018 8.5297 0.4440 N 0 0 0 0 0 0 -7.3826 9.0705 0.4215 N 0 0 0 0 0 0 -7.6403 10.1752 -0.2882 C 0 0 0 0 0 0 -6.7684 10.7766 -0.9134 O 0 0 0 0 0 0 -9.0470 10.6947 -0.2221 C 0 0 0 0 0 0 -10.1481 9.8144 -0.1213 C 0 0 0 0 0 0 -11.4716 10.3103 -0.0842 C 0 0 0 0 0 0 -11.6819 11.7056 -0.1599 C 0 0 0 0 0 0 -10.5965 12.6032 -0.2772 C 0 0 0 0 0 0 -9.2827 12.0834 -0.3115 C 0 0 0 0 0 0 -10.8328 14.0591 -0.3625 N 0 3 0 0 0 0 -9.8590 14.8009 -0.4320 O 0 0 0 0 0 0 -11.9932 14.4562 -0.3544 O 0 5 0 0 0 0 -12.6163 9.3837 0.0308 N 0 3 0 0 0 0 -13.7477 9.8551 0.0079 O 0 0 0 0 0 0 -12.3768 8.1864 0.1507 O 0 5 0 0 0 0 -7.7862 6.7189 1.5564 H 0 0 0 0 0 0 -6.4750 5.4657 1.8348 H 0 0 0 0 0 0 -3.5927 8.7793 1.3999 H 0 0 0 0 0 0 -1.2307 8.0840 1.1707 H 0 0 0 0 0 0 -4.8643 4.8378 0.1965 H 0 0 0 0 0 0 -3.2635 3.3077 -0.2669 H 0 0 0 0 0 0 -2.2058 1.3822 -0.8503 H 0 0 0 0 0 0 -0.0637 0.1973 -1.2176 H 0 0 0 0 0 0 2.0987 1.3842 -0.8682 H 0 0 0 0 0 0 2.1032 3.7658 -0.1487 H 0 0 0 0 0 0 -5.4047 9.0465 -0.0856 H 0 0 0 0 0 0 -8.0717 8.6015 0.9872 H 0 0 0 0 0 0 -9.9864 8.7460 -0.0863 H 0 0 0 0 0 0 -12.6908 12.0933 -0.1328 H 0 0 0 0 0 0 -8.4418 12.7579 -0.4095 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 4 27 1 29 -1 30 1 32 -1 M END > ZINC03231963 > 14.2934 > 0.0001203 > 1 > ZINC03231963-1049 $$$$ ZINC03232415 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.0927 -0.6438 -0.6234 C 0 0 0 0 0 0 -0.0822 0.1282 -0.6896 C 0 0 0 0 0 0 -0.0323 1.5103 -0.4211 C 0 0 0 0 0 0 1.1886 2.1372 -0.0827 C 0 0 0 0 0 0 2.3621 1.3520 -0.0249 C 0 0 0 0 0 0 2.3153 -0.0308 -0.2912 C 0 0 0 0 0 0 1.2201 3.5825 0.1930 C 0 0 0 0 0 0 2.0013 4.3631 1.0954 C 0 0 0 0 0 0 1.6091 5.6589 0.9306 C 0 0 0 0 0 0 0.6416 5.6492 -0.0558 N 0 0 0 0 0 0 0.4226 4.3874 -0.5047 N 0 0 0 0 0 0 -0.0770 6.7471 -0.5985 C 0 0 0 0 0 0 -0.1658 7.9682 0.1097 C 0 0 0 0 0 0 -0.8746 9.0583 -0.4335 C 0 0 0 0 0 0 -1.5013 8.9383 -1.6883 C 0 0 0 0 0 0 -1.4220 7.7259 -2.3989 C 0 0 0 0 0 0 -0.7145 6.6355 -1.8561 C 0 0 0 0 0 0 2.9959 3.8783 2.0995 C 0 0 0 0 0 0 2.8028 2.8604 2.7597 O 0 0 0 0 0 0 4.1122 4.6172 2.1897 N 0 0 0 0 0 0 5.1246 4.3339 3.0419 N 0 0 0 0 0 0 6.1685 5.0826 3.0106 C 0 0 0 0 0 0 7.3326 4.8634 3.8936 C 0 0 0 0 0 0 8.4194 5.7644 3.7769 C 0 0 0 0 0 0 9.5690 5.6276 4.5824 C 0 0 0 0 0 0 9.6391 4.5808 5.5160 C 0 0 0 0 0 0 8.5718 3.6820 5.6415 C 0 0 0 0 0 0 7.4208 3.8066 4.8455 C 0 0 0 0 0 0 6.4362 2.8738 5.0478 O 0 0 0 0 0 0 8.6361 2.6658 6.5448 O 0 0 0 0 0 0 10.7207 4.4010 6.3177 O 0 0 0 0 0 0 1.0559 -1.7043 -0.8263 H 0 0 0 0 0 0 -1.0229 -0.3376 -0.9447 H 0 0 0 0 0 0 -0.9380 2.0976 -0.4732 H 0 0 0 0 0 0 3.3090 1.8051 0.2250 H 0 0 0 0 0 0 3.2186 -0.6208 -0.2380 H 0 0 0 0 0 0 1.9246 6.5626 1.4281 H 0 0 0 0 0 0 0.2927 8.0804 1.0797 H 0 0 0 0 0 0 -0.9428 9.9865 0.1152 H 0 0 0 0 0 0 -2.0469 9.7735 -2.1040 H 0 0 0 0 0 0 -1.9051 7.6284 -3.3603 H 0 0 0 0 0 0 -0.6612 5.7098 -2.4115 H 0 0 0 0 0 0 4.2401 5.4098 1.5807 H 0 0 0 0 0 0 6.2171 5.9187 2.3107 H 0 0 0 0 0 0 8.3836 6.5755 3.0641 H 0 0 0 0 0 0 10.3933 6.3196 4.4865 H 0 0 0 0 0 0 5.6905 3.0197 4.4711 H 0 0 0 0 0 0 7.8116 2.1996 6.4453 H 0 0 0 0 0 0 10.5270 3.6369 6.8506 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03232415 > 4.48012 > 0.000117483 > 1 > ZINC03232415-1050 $$$$ ZINC03232896 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.8876 -0.4081 -0.3893 C 0 0 0 0 0 0 3.6170 0.9067 -0.8124 C 0 0 0 0 0 0 2.3871 1.5126 -0.4889 C 0 0 0 0 0 0 1.4138 0.8099 0.2596 C 0 0 0 0 0 0 1.6974 -0.5098 0.6829 C 0 0 0 0 0 0 2.9280 -1.1151 0.3593 C 0 0 0 0 0 0 0.1711 1.4203 0.5791 N 0 0 0 0 0 0 -0.9968 0.8213 1.0087 C 0 0 0 0 0 0 -1.9129 1.8173 1.1917 C 0 0 0 0 0 0 -1.2473 3.0244 0.8186 C 0 0 0 0 0 0 0.0091 2.7623 0.4755 N 0 0 0 0 0 0 -1.6831 4.4181 0.7679 C 0 0 0 0 0 0 -0.9686 5.5354 1.1173 C 0 0 0 0 0 0 -1.6921 6.7493 0.9210 C 0 0 0 0 0 0 -2.9479 6.5420 0.4121 C 0 0 0 0 0 0 -3.2634 4.8459 0.1570 S 0 0 0 0 0 0 -3.2881 1.6283 1.7071 C 0 0 0 0 0 0 -4.0055 2.5235 2.1465 O 0 0 0 0 0 0 -3.6627 0.3408 1.6477 O 0 0 0 0 0 0 -4.9482 -0.0398 2.1305 C 0 0 0 0 0 0 -5.1712 -1.5316 1.8745 C 0 0 0 0 0 0 -5.9651 -2.1498 2.5797 O 0 0 0 0 0 0 -4.4806 -2.0656 0.8504 N 0 0 0 0 0 0 -4.4494 -3.4002 0.3637 C 0 0 0 0 0 0 -4.9340 -4.5155 1.0884 C 0 0 0 0 0 0 -4.8493 -5.8114 0.5424 C 0 0 0 0 0 0 -4.2833 -6.0154 -0.7363 C 0 0 0 0 0 0 -3.7778 -4.9064 -1.4457 C 0 0 0 0 0 0 -3.8619 -3.6101 -0.9017 C 0 0 0 0 0 0 -4.1727 -7.3906 -1.3263 C 0 0 0 0 0 0 -3.2586 -7.7053 -2.0783 O 0 0 0 0 0 0 -5.1628 -8.2280 -1.0472 N 0 0 0 0 0 0 4.8318 -0.8722 -0.6367 H 0 0 0 0 0 0 4.3516 1.4537 -1.3854 H 0 0 0 0 0 0 2.1918 2.5220 -0.8216 H 0 0 0 0 0 0 0.9849 -1.0703 1.2675 H 0 0 0 0 0 0 3.1377 -2.1227 0.6885 H 0 0 0 0 0 0 -1.0805 -0.2431 1.1632 H 0 0 0 0 0 0 0.0407 5.5115 1.5018 H 0 0 0 0 0 0 -1.2685 7.7157 1.1544 H 0 0 0 0 0 0 -3.7044 7.2736 0.1676 H 0 0 0 0 0 0 -5.0259 0.1593 3.2010 H 0 0 0 0 0 0 -5.7367 0.5225 1.6270 H 0 0 0 0 0 0 -3.9157 -1.3964 0.3509 H 0 0 0 0 0 0 -5.3633 -4.4068 2.0730 H 0 0 0 0 0 0 -5.2087 -6.6468 1.1248 H 0 0 0 0 0 0 -3.3231 -5.0543 -2.4156 H 0 0 0 0 0 0 -3.4704 -2.7805 -1.4724 H 0 0 0 0 0 0 -5.9345 -7.9181 -0.4817 H 0 0 0 0 0 0 -5.1311 -9.1475 -1.4555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03232896 > -25.2139 > 9.24869e-05 > 1 > ZINC03232896-1051 $$$$ ZINC03232942 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.7532 -8.8572 -1.6037 C 0 0 0 0 0 0 1.1277 -8.6829 -0.3476 C 0 0 0 0 0 0 0.8854 -7.3845 0.1480 C 0 0 0 0 0 0 1.2809 -6.2897 -0.6376 C 0 0 0 0 0 0 1.9077 -6.4323 -1.8961 C 0 0 0 0 0 0 2.1422 -7.7383 -2.3759 C 0 0 0 0 0 0 2.1749 -5.1862 -2.4220 N 0 0 0 0 0 0 1.7071 -4.3566 -1.4804 C 0 0 0 0 0 0 1.1536 -4.9411 -0.3715 O 0 0 0 0 0 0 1.7487 -2.5965 -1.5531 S 0 0 0 0 0 0 1.0104 -2.1944 0.0566 C 0 0 0 0 0 0 0.9536 -0.6882 0.2251 C 0 0 0 0 0 0 -0.2606 0.0035 0.0374 C 0 0 0 0 0 0 -0.3086 1.4027 0.1926 C 0 0 0 0 0 0 0.8576 2.1278 0.5194 C 0 0 0 0 0 0 2.0709 1.4282 0.7201 C 0 0 0 0 0 0 2.1182 0.0285 0.5686 C 0 0 0 0 0 0 0.7854 3.6183 0.6828 C 0 0 0 0 0 0 -0.2214 4.1636 1.1340 O 0 0 0 0 0 0 1.8562 4.2927 0.2382 N 0 0 0 0 0 0 1.9740 5.6406 0.2938 N 0 0 0 0 0 0 3.0373 6.1718 -0.1946 C 0 0 0 0 0 0 3.2735 7.6302 -0.1912 C 0 0 0 0 0 0 4.4912 8.0960 -0.7449 C 0 0 0 0 0 0 4.7961 9.4727 -0.7804 C 0 0 0 0 0 0 3.8777 10.3983 -0.2586 C 0 0 0 0 0 0 2.6692 9.9514 0.2913 C 0 0 0 0 0 0 2.3529 8.5832 0.3330 C 0 0 0 0 0 0 1.1445 8.2534 0.8911 O 0 0 0 0 0 0 1.7759 10.8450 0.7976 O 0 0 0 0 0 0 4.1181 11.7352 -0.2658 O 0 0 0 0 0 0 1.9356 -9.8561 -1.9777 H 0 0 0 0 0 0 0.8346 -9.5480 0.2333 H 0 0 0 0 0 0 0.4090 -7.2286 1.1042 H 0 0 0 0 0 0 2.6197 -7.8678 -3.3355 H 0 0 0 0 0 0 1.6065 -2.6314 0.8587 H 0 0 0 0 0 0 0.0084 -2.6203 0.1218 H 0 0 0 0 0 0 -1.1604 -0.5337 -0.2261 H 0 0 0 0 0 0 -1.2449 1.9261 0.0541 H 0 0 0 0 0 0 2.9714 1.9535 1.0028 H 0 0 0 0 0 0 3.0511 -0.4972 0.7156 H 0 0 0 0 0 0 2.6162 3.7797 -0.1806 H 0 0 0 0 0 0 3.8087 5.5372 -0.6345 H 0 0 0 0 0 0 5.2095 7.3985 -1.1509 H 0 0 0 0 0 0 5.7276 9.8187 -1.2046 H 0 0 0 0 0 0 1.0015 7.3103 0.8785 H 0 0 0 0 0 0 1.0489 10.3122 1.1051 H 0 0 0 0 0 0 3.3561 12.1392 0.1360 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03232942 > -0.317665 > 6.57083e-05 > 1 > ZINC03232942-1052 $$$$ ZINC03234009 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -0.3020 5.5412 -1.0429 C 0 0 0 0 0 0 -0.3483 5.4700 0.3766 C 0 0 0 0 0 0 0.1590 4.3376 1.0553 C 0 0 0 0 0 0 0.2108 4.0671 2.4410 C 0 0 0 0 0 0 0.7707 2.8503 2.9157 C 0 0 0 0 0 0 1.2898 1.8794 2.0203 C 0 0 0 0 0 0 1.2443 2.1370 0.6336 C 0 0 0 0 0 0 0.6869 3.3395 0.2362 C 0 0 0 0 0 0 0.7565 3.3570 -1.1365 C 0 0 0 0 0 0 0.2511 4.4843 -1.8122 C 0 0 0 0 0 0 1.3886 2.1004 -1.6266 C 0 0 0 0 0 0 1.5732 1.8255 -2.8120 O 0 0 0 0 0 0 1.6717 1.3863 -0.5000 N 0 0 0 0 0 0 2.3064 0.0719 -0.3452 C 0 0 0 0 0 0 2.7722 -0.6262 -1.6134 C 0 0 0 0 0 0 1.8579 -1.3622 -2.3952 C 0 0 0 0 0 0 2.2856 -1.9899 -3.5811 C 0 0 0 0 0 0 3.6330 -1.8857 -3.9985 C 0 0 0 0 0 0 4.5499 -1.1736 -3.1963 C 0 0 0 0 0 0 4.1213 -0.5389 -2.0146 C 0 0 0 0 0 0 4.1034 -2.5425 -5.2626 C 0 0 0 0 0 0 5.2204 -3.0531 -5.3408 O 0 0 0 0 0 0 3.2482 -2.4609 -6.2924 N 0 0 0 0 0 0 3.4850 -2.9863 -7.5179 N 0 0 0 0 0 0 2.5987 -2.7975 -8.4294 C 0 0 0 0 0 0 2.7352 -3.3166 -9.8077 C 0 0 0 0 0 0 1.6771 -3.0458 -10.7052 C 0 0 0 0 0 0 1.7209 -3.5018 -12.0364 C 0 0 0 0 0 0 2.8276 -4.2377 -12.4916 C 0 0 0 0 0 0 3.8909 -4.5161 -11.6117 C 0 0 0 0 0 0 3.8544 -4.0628 -10.2772 C 0 0 0 0 0 0 4.9232 -4.3698 -9.4810 O 0 0 0 0 0 0 2.8580 -4.6738 -13.7832 O 0 0 0 0 0 0 -0.6938 6.4144 -1.5445 H 0 0 0 0 0 0 -0.7740 6.2875 0.9397 H 0 0 0 0 0 0 -0.1772 4.7896 3.1441 H 0 0 0 0 0 0 0.8016 2.6618 3.9792 H 0 0 0 0 0 0 1.7119 0.9605 2.4006 H 0 0 0 0 0 0 0.2884 4.5351 -2.8912 H 0 0 0 0 0 0 3.1591 0.1829 0.3255 H 0 0 0 0 0 0 1.6039 -0.5854 0.1681 H 0 0 0 0 0 0 0.8232 -1.4381 -2.0935 H 0 0 0 0 0 0 1.5713 -2.5559 -4.1610 H 0 0 0 0 0 0 5.5859 -1.1041 -3.4989 H 0 0 0 0 0 0 4.8341 0.0182 -1.4237 H 0 0 0 0 0 0 2.3830 -1.9592 -6.1648 H 0 0 0 0 0 0 1.6964 -2.2297 -8.1957 H 0 0 0 0 0 0 0.8147 -2.4820 -10.3811 H 0 0 0 0 0 0 0.9041 -3.2868 -12.7107 H 0 0 0 0 0 0 4.7483 -5.0802 -11.9480 H 0 0 0 0 0 0 4.8237 -4.0211 -8.5994 H 0 0 0 0 0 0 3.6403 -5.1567 -14.0035 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03234009 > 74.0019 > 0.000134294 > 1 > ZINC03234009-1053 $$$$ ZINC03234088 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.6349 6.1886 11.7308 C 0 0 0 0 0 0 -6.2960 6.5540 11.4309 O 0 0 0 0 0 0 -5.6907 5.9695 10.3404 C 0 0 0 0 0 0 -4.3589 6.3404 10.0748 C 0 0 0 0 0 0 -3.6583 5.7954 8.9820 C 0 0 0 0 0 0 -4.2849 4.8547 8.1312 C 0 0 0 0 0 0 -5.6225 4.4886 8.3881 C 0 0 0 0 0 0 -6.3205 5.0353 9.4824 C 0 0 0 0 0 0 -3.6551 4.2725 6.9981 N 0 0 0 0 0 0 -2.3517 4.2194 6.6755 C 0 0 0 0 0 0 -1.4286 4.5944 7.3958 O 0 0 0 0 0 0 -2.0660 3.5383 5.3674 C 0 0 0 0 0 0 -0.9002 2.7566 5.2226 C 0 0 0 0 0 0 -0.6140 2.1168 4.0010 C 0 0 0 0 0 0 -1.4870 2.2492 2.9012 C 0 0 0 0 0 0 -2.6404 3.0583 3.0338 C 0 0 0 0 0 0 -2.9255 3.6981 4.2559 C 0 0 0 0 0 0 -1.1258 1.5856 1.6983 N 0 0 0 0 0 0 -1.8805 1.2602 0.6340 C 0 0 0 0 0 0 -3.0819 1.4991 0.5354 O 0 0 0 0 0 0 -1.1744 0.5371 -0.5098 C 0 0 0 0 0 0 0.5226 -0.0153 -0.1267 S 0 0 0 0 0 0 0.9712 -0.8439 -1.6336 C 0 0 0 0 0 0 0.1276 -0.7706 -2.6523 N 0 0 0 0 0 0 -0.0393 -1.8022 -5.5951 H 0 0 0 0 0 0 0.4876 -1.3960 -3.7768 C 0 0 0 0 0 0 -0.3582 -1.3396 -4.8396 O 0 0 0 0 0 0 1.6950 -2.0928 -3.8752 C 0 0 0 0 0 0 2.5022 -2.0955 -2.7285 C 0 0 0 0 0 0 2.1370 -1.4669 -1.6034 N 0 0 0 0 0 0 -8.3115 6.4513 10.9166 H 0 0 0 0 0 0 -7.7192 5.1219 11.9425 H 0 0 0 0 0 0 -7.9641 6.7275 12.6192 H 0 0 0 0 0 0 -3.8677 7.0553 10.7184 H 0 0 0 0 0 0 -2.6425 6.1216 8.8160 H 0 0 0 0 0 0 -6.1282 3.7780 7.7510 H 0 0 0 0 0 0 -7.3402 4.7212 9.6419 H 0 0 0 0 0 0 -4.2584 3.7968 6.3479 H 0 0 0 0 0 0 -0.2214 2.6461 6.0572 H 0 0 0 0 0 0 0.2830 1.5197 3.9209 H 0 0 0 0 0 0 -3.3150 3.2140 2.2050 H 0 0 0 0 0 0 -3.8030 4.3249 4.3202 H 0 0 0 0 0 0 -0.1755 1.2476 1.6380 H 0 0 0 0 0 0 -1.1496 1.2030 -1.3728 H 0 0 0 0 0 0 -1.7746 -0.3286 -0.7917 H 0 0 0 0 0 0 2.0110 -2.6066 -4.7701 H 0 0 0 0 0 0 3.4522 -2.6090 -2.7166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 30 2 0 0 0 23 24 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 29 2 0 0 0 29 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03234088 > -136.191 > 6.90236e-05 > 1 > ZINC03234088-1054 $$$$ ZINC03234088 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.3072 7.5528 11.2318 C 0 0 0 0 0 0 -6.2914 6.5912 11.4757 O 0 0 0 0 0 0 -5.7103 5.9693 10.3928 C 0 0 0 0 0 0 -4.7181 5.0086 10.6654 C 0 0 0 0 0 0 -4.0682 4.3210 9.6230 C 0 0 0 0 0 0 -4.4094 4.5827 8.2752 C 0 0 0 0 0 0 -5.3955 5.5522 7.9978 C 0 0 0 0 0 0 -6.0442 6.2379 9.0431 C 0 0 0 0 0 0 -3.7885 3.9470 7.1662 N 0 0 0 0 0 0 -3.0489 2.8258 7.1266 C 0 0 0 0 0 0 -2.8630 2.0669 8.0756 O 0 0 0 0 0 0 -2.5286 2.4751 5.7615 C 0 0 0 0 0 0 -2.4290 1.1218 5.3748 C 0 0 0 0 0 0 -1.9345 0.7749 4.1026 C 0 0 0 0 0 0 -1.5275 1.7747 3.1947 C 0 0 0 0 0 0 -1.5974 3.1315 3.5917 C 0 0 0 0 0 0 -2.0923 3.4772 4.8644 C 0 0 0 0 0 0 -1.0259 1.3455 1.9364 N 0 0 0 0 0 0 -0.8775 2.0359 0.7911 C 0 0 0 0 0 0 -1.1737 3.2195 0.6483 O 0 0 0 0 0 0 -0.3037 1.2854 -0.4121 C 0 0 0 0 0 0 -0.1735 -0.5211 -0.2027 S 0 0 0 0 0 0 0.5511 -1.1180 -1.7675 C 0 0 0 0 0 0 0.8418 -2.3661 -1.9863 N 0 0 0 0 0 0 0.5266 0.8586 -2.5497 H 0 0 0 0 0 0 1.3991 -2.7681 -3.2111 C 0 0 0 0 0 0 1.6822 -3.9418 -3.4388 O 0 0 0 0 0 0 1.6327 -1.7275 -4.2164 C 0 0 0 0 0 0 1.3073 -0.4567 -3.9238 C 0 0 0 0 0 0 0.7609 -0.1093 -2.7027 N 0 0 0 0 0 0 -6.9272 8.3959 10.6533 H 0 0 0 0 0 0 -8.1583 7.1107 10.7121 H 0 0 0 0 0 0 -7.6688 7.9428 12.1831 H 0 0 0 0 0 0 -4.4503 4.7971 11.6903 H 0 0 0 0 0 0 -3.3069 3.6019 9.8858 H 0 0 0 0 0 0 -5.6714 5.7775 6.9782 H 0 0 0 0 0 0 -6.7955 6.9670 8.7825 H 0 0 0 0 0 0 -3.9455 4.3683 6.2658 H 0 0 0 0 0 0 -2.7360 0.3441 6.0609 H 0 0 0 0 0 0 -1.8752 -0.2701 3.8337 H 0 0 0 0 0 0 -1.2628 3.9263 2.9418 H 0 0 0 0 0 0 -2.1147 4.5198 5.1468 H 0 0 0 0 0 0 -0.7960 0.3646 1.8662 H 0 0 0 0 0 0 0.6853 1.6961 -0.6168 H 0 0 0 0 0 0 -0.9406 1.5000 -1.2706 H 0 0 0 0 0 0 2.0590 -1.9883 -5.1741 H 0 0 0 0 0 0 1.4491 0.3624 -4.6141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 29 2 0 0 0 29 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03234088 > 0.489701 > 0.000130566 > 1 > ZINC03234088-1055 $$$$ ZINC03234088 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.6349 6.1886 11.7308 C 0 0 0 0 0 0 -6.2960 6.5540 11.4309 O 0 0 0 0 0 0 -5.6907 5.9695 10.3404 C 0 0 0 0 0 0 -4.3589 6.3404 10.0748 C 0 0 0 0 0 0 -3.6583 5.7954 8.9820 C 0 0 0 0 0 0 -4.2849 4.8547 8.1312 C 0 0 0 0 0 0 -5.6225 4.4886 8.3881 C 0 0 0 0 0 0 -6.3205 5.0353 9.4824 C 0 0 0 0 0 0 -3.6551 4.2725 6.9981 N 0 0 0 0 0 0 -2.3517 4.2194 6.6755 C 0 0 0 0 0 0 -1.4286 4.5944 7.3958 O 0 0 0 0 0 0 -2.0660 3.5383 5.3674 C 0 0 0 0 0 0 -0.9002 2.7566 5.2226 C 0 0 0 0 0 0 -0.6140 2.1168 4.0010 C 0 0 0 0 0 0 -1.4870 2.2492 2.9012 C 0 0 0 0 0 0 -2.6404 3.0583 3.0338 C 0 0 0 0 0 0 -2.9255 3.6981 4.2559 C 0 0 0 0 0 0 -1.1258 1.5856 1.6983 N 0 0 0 0 0 0 -1.8805 1.2602 0.6340 C 0 0 0 0 0 0 -3.0819 1.4991 0.5354 O 0 0 0 0 0 0 -1.1744 0.5371 -0.5098 C 0 0 0 0 0 0 0.5226 -0.0153 -0.1267 S 0 0 0 0 0 0 0.9712 -0.8439 -1.6336 C 0 0 0 0 0 0 0.1276 -0.7706 -2.6523 N 0 0 0 0 0 0 -0.0393 -1.8022 -5.5951 H 0 0 0 0 0 0 0.4876 -1.3960 -3.7768 C 0 0 0 0 0 0 -0.3582 -1.3396 -4.8396 O 0 0 0 0 0 0 1.6950 -2.0928 -3.8752 C 0 0 0 0 0 0 2.5022 -2.0955 -2.7285 C 0 0 0 0 0 0 2.1370 -1.4669 -1.6034 N 0 0 0 0 0 0 -8.3115 6.4513 10.9166 H 0 0 0 0 0 0 -7.7192 5.1219 11.9425 H 0 0 0 0 0 0 -7.9641 6.7275 12.6192 H 0 0 0 0 0 0 -3.8677 7.0553 10.7184 H 0 0 0 0 0 0 -2.6425 6.1216 8.8160 H 0 0 0 0 0 0 -6.1282 3.7780 7.7510 H 0 0 0 0 0 0 -7.3402 4.7212 9.6419 H 0 0 0 0 0 0 -4.2584 3.7968 6.3479 H 0 0 0 0 0 0 -0.2214 2.6461 6.0572 H 0 0 0 0 0 0 0.2830 1.5197 3.9209 H 0 0 0 0 0 0 -3.3150 3.2140 2.2050 H 0 0 0 0 0 0 -3.8030 4.3249 4.3202 H 0 0 0 0 0 0 -0.1755 1.2476 1.6380 H 0 0 0 0 0 0 -1.1496 1.2030 -1.3728 H 0 0 0 0 0 0 -1.7746 -0.3286 -0.7917 H 0 0 0 0 0 0 2.0110 -2.6066 -4.7701 H 0 0 0 0 0 0 3.4522 -2.6090 -2.7166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 30 2 0 0 0 23 24 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 29 2 0 0 0 29 47 1 0 0 0 29 30 1 0 0 0 M END > ZINC03234088 > -136.191 > 6.90236e-05 > 1 > ZINC03234088-1056 $$$$ ZINC03237714 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.4815 -2.2488 -10.7782 C 0 0 0 0 0 0 3.9063 -2.0120 -9.5150 C 0 0 0 0 0 0 4.6348 -2.2981 -8.3438 C 0 0 0 0 0 0 5.9451 -2.8183 -8.4300 C 0 0 0 0 0 0 6.5138 -3.0597 -9.6986 C 0 0 0 0 0 0 5.7850 -2.7737 -10.8699 C 0 0 0 0 0 0 6.7360 -3.1452 -7.1754 C 0 0 0 0 0 0 6.2158 -2.4887 -6.0273 O 0 0 0 0 0 0 6.8072 -2.7063 -4.8022 C 0 0 0 0 0 0 7.9475 -3.5219 -4.6089 C 0 0 0 0 0 0 8.4941 -3.6903 -3.3234 C 0 0 0 0 0 0 7.9121 -3.0476 -2.2081 C 0 0 0 0 0 0 6.7746 -2.2348 -2.4024 C 0 0 0 0 0 0 6.2182 -2.0599 -3.6937 C 0 0 0 0 0 0 5.1090 -1.2846 -3.9553 O 0 0 0 0 0 0 4.5012 -0.5535 -2.8997 C 0 0 0 0 0 0 3.3286 0.2814 -3.3833 C 0 0 0 0 0 0 3.1939 0.6136 -4.7494 C 0 0 0 0 0 0 2.1100 1.4009 -5.1848 C 0 0 0 0 0 0 1.1580 1.8645 -4.2566 C 0 0 0 0 0 0 1.2912 1.5419 -2.8924 C 0 0 0 0 0 0 2.3751 0.7543 -2.4566 C 0 0 0 0 0 0 8.4593 -3.2025 -0.8485 C 0 0 0 0 0 0 9.4968 -3.9344 -0.6141 N 0 0 0 0 0 0 9.7197 -3.8464 0.7436 N 0 0 0 0 0 0 10.7501 -4.5123 1.3052 C 0 0 0 0 0 0 12.3443 -5.7888 0.8655 H 0 0 0 0 0 0 10.9819 -4.4392 2.6170 N 0 0 0 0 0 0 3.9220 -2.0294 -11.6765 H 0 0 0 0 0 0 2.9052 -1.6117 -9.4432 H 0 0 0 0 0 0 4.1831 -2.1151 -7.3789 H 0 0 0 0 0 0 7.5122 -3.4643 -9.7782 H 0 0 0 0 0 0 6.2248 -2.9573 -11.8397 H 0 0 0 0 0 0 7.7733 -2.8457 -7.3330 H 0 0 0 0 0 0 6.7107 -4.2266 -7.0339 H 0 0 0 0 0 0 8.4218 -4.0287 -5.4353 H 0 0 0 0 0 0 9.3649 -4.3192 -3.2114 H 0 0 0 0 0 0 6.3303 -1.7463 -1.5494 H 0 0 0 0 0 0 5.2272 0.1201 -2.4421 H 0 0 0 0 0 0 4.1428 -1.2425 -2.1334 H 0 0 0 0 0 0 3.9200 0.2644 -5.4703 H 0 0 0 0 0 0 2.0101 1.6492 -6.2317 H 0 0 0 0 0 0 0.3266 2.4683 -4.5917 H 0 0 0 0 0 0 0.5606 1.8999 -2.1812 H 0 0 0 0 0 0 2.4696 0.5135 -1.4081 H 0 0 0 0 0 0 7.9318 -2.6601 -0.0582 H 0 0 0 0 0 0 9.0901 -3.2724 1.2892 H 0 0 0 0 0 0 10.4000 -3.8873 3.2333 H 0 0 0 0 0 0 11.7508 -4.9340 3.0476 H 0 0 0 0 0 0 11.5516 -5.2562 0.5409 N 0 3 0 0 0 0 11.3273 -5.2745 -0.4489 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 28 1 0 0 0 26 50 2 0 0 0 27 50 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03237714 > 27.2192 > 0.000124852 > 1 > ZINC03237714-1057 $$$$ ZINC03238143 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.3454 1.1705 -0.5311 C 0 0 0 0 0 0 9.3282 2.2125 -0.0867 C 0 0 0 0 0 0 9.5976 2.9546 0.8534 O 0 0 0 0 0 0 8.1674 2.2286 -0.7639 N 0 0 0 0 0 0 7.0487 3.0857 -0.5823 C 0 0 0 0 0 0 5.7910 2.6223 -1.0220 C 0 0 0 0 0 0 4.6454 3.4296 -0.8847 C 0 0 0 0 0 0 4.7406 4.7167 -0.3094 C 0 0 0 0 0 0 6.0020 5.1939 0.0998 C 0 0 0 0 0 0 7.1481 4.3861 -0.0323 C 0 0 0 0 0 0 3.5549 5.5805 -0.1554 C 0 0 0 0 0 0 2.4349 5.2324 0.3804 N 0 0 0 0 0 0 2.3276 4.0190 0.9810 N 0 0 0 0 0 0 1.1990 3.5192 1.5041 C 0 0 0 0 0 0 0.1004 4.0657 1.4211 O 0 0 0 0 0 0 1.3434 2.1620 2.1337 C 0 0 0 0 0 0 0.2771 1.2402 2.0644 C 0 0 0 0 0 0 0.3901 -0.0330 2.6553 C 0 0 0 0 0 0 1.5727 -0.4040 3.3310 C 0 0 0 0 0 0 2.6284 0.5262 3.4287 C 0 0 0 0 0 0 2.5164 1.7998 2.8367 C 0 0 0 0 0 0 1.7167 -1.6125 3.9026 N 0 0 0 0 0 0 0.9651 -3.1116 3.5092 S 0 0 0 0 0 0 1.7862 -4.1276 4.1827 O 0 0 0 0 0 0 -0.4671 -2.9533 3.7983 O 0 0 0 0 0 0 1.1713 -3.3437 1.7541 C 0 0 0 0 0 0 2.2838 -3.8412 1.1283 C 0 0 0 0 0 0 2.1410 -3.9042 -0.2911 C 0 0 0 0 0 0 0.9194 -3.4532 -0.7229 C 0 0 0 0 0 0 -0.0855 -2.9454 0.6119 S 0 0 0 0 0 0 10.5995 1.3047 -1.5825 H 0 0 0 0 0 0 11.2618 1.2636 0.0527 H 0 0 0 0 0 0 9.9526 0.1643 -0.3863 H 0 0 0 0 0 0 8.0596 1.5035 -1.4545 H 0 0 0 0 0 0 5.6911 1.6419 -1.4649 H 0 0 0 0 0 0 3.6909 3.0613 -1.2352 H 0 0 0 0 0 0 6.0992 6.1819 0.5277 H 0 0 0 0 0 0 8.0988 4.7869 0.2892 H 0 0 0 0 0 0 3.6421 6.6041 -0.5218 H 0 0 0 0 0 0 3.1760 3.4781 1.0379 H 0 0 0 0 0 0 -0.6380 1.5139 1.5570 H 0 0 0 0 0 0 -0.4507 -0.7085 2.5931 H 0 0 0 0 0 0 3.5351 0.2735 3.9593 H 0 0 0 0 0 0 3.3341 2.4979 2.9428 H 0 0 0 0 0 0 2.4948 -1.7298 4.5284 H 0 0 0 0 0 0 3.1764 -4.1604 1.6463 H 0 0 0 0 0 0 2.9263 -4.2769 -0.9336 H 0 0 0 0 0 0 0.5410 -3.3934 -1.7340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC03238143 > 4.52069 > 7.84787e-05 > 1 > ZINC03238143-1058 $$$$ ZINC03238795 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 11.4104 6.3106 1.6935 C 0 0 0 0 0 0 12.0062 5.6604 0.5953 C 0 0 0 0 0 0 11.3513 4.5785 -0.0248 C 0 0 0 0 0 0 10.0973 4.1439 0.4523 C 0 0 0 0 0 0 9.4365 3.0615 -0.1640 C 0 0 0 0 0 0 8.1827 2.6332 0.3125 C 0 0 0 0 0 0 7.5886 3.2803 1.4160 C 0 0 0 0 0 0 8.2452 4.3616 2.0359 C 0 0 0 0 0 0 9.4977 4.7980 1.5575 C 0 0 0 0 0 0 10.1583 5.8804 2.1746 C 0 0 0 0 0 0 7.3832 1.2771 -0.4852 S 0 0 0 0 0 0 5.5920 1.5050 -0.2561 C 0 0 0 0 0 0 4.7511 0.5380 -1.0931 C 0 0 0 0 0 0 5.2379 -0.3877 -1.7410 O 0 0 0 0 0 0 3.4429 0.8199 -1.0237 O 0 0 0 0 0 0 2.5194 -0.0019 -1.7381 C 0 0 0 0 0 0 1.0855 0.4977 -1.5324 C 0 0 0 0 0 0 0.1553 -0.1410 -2.0190 O 0 0 0 0 0 0 0.9411 1.6371 -0.8315 N 0 0 0 0 0 0 -0.2372 2.3483 -0.4789 C 0 0 0 0 0 0 -1.5315 1.7754 -0.4846 C 0 0 0 0 0 0 -2.6512 2.5410 -0.1041 C 0 0 0 0 0 0 -2.4982 3.8910 0.2850 C 0 0 0 0 0 0 -1.2045 4.4517 0.3163 C 0 0 0 0 0 0 -0.0839 3.6878 -0.0634 C 0 0 0 0 0 0 -3.6784 4.7169 0.7052 C 0 0 0 0 0 0 -3.5843 5.6133 1.5347 O 0 0 0 0 0 0 -4.8182 4.4727 0.0722 N 0 0 0 0 0 0 11.9148 7.1398 2.1682 H 0 0 0 0 0 0 12.9670 5.9912 0.2279 H 0 0 0 0 0 0 11.8159 4.0850 -0.8663 H 0 0 0 0 0 0 9.8862 2.5560 -1.0061 H 0 0 0 0 0 0 6.6372 2.9522 1.8036 H 0 0 0 0 0 0 7.7853 4.8510 2.8818 H 0 0 0 0 0 0 9.7101 6.3847 3.0182 H 0 0 0 0 0 0 5.3284 2.5265 -0.5293 H 0 0 0 0 0 0 5.3418 1.3659 0.7949 H 0 0 0 0 0 0 2.5835 -1.0363 -1.3950 H 0 0 0 0 0 0 2.7431 0.0084 -2.8065 H 0 0 0 0 0 0 1.8174 2.0542 -0.5580 H 0 0 0 0 0 0 -1.6901 0.7444 -0.7639 H 0 0 0 0 0 0 -3.6246 2.0734 -0.0992 H 0 0 0 0 0 0 -1.0741 5.4771 0.6339 H 0 0 0 0 0 0 0.8933 4.1470 -0.0341 H 0 0 0 0 0 0 -4.8473 3.7760 -0.6526 H 0 0 0 0 0 0 -5.6194 5.0331 0.3112 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03238795 > -23.6661 > 0.000114329 > 1 > ZINC03238795-1059 $$$$ ZINC03238798 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 13.4992 -0.5695 1.2855 C 0 0 0 0 0 0 12.6323 -0.6532 2.3905 C 0 0 0 0 0 0 11.2684 -0.3332 2.2419 C 0 0 0 0 0 0 10.7496 0.0755 0.9923 C 0 0 0 0 0 0 11.6334 0.1547 -0.1078 C 0 0 0 0 0 0 12.9979 -0.1652 0.0346 C 0 0 0 0 0 0 9.3210 0.4108 0.8397 C 0 0 0 0 0 0 8.9174 1.5330 0.0821 C 0 0 0 0 0 0 7.5548 1.8558 -0.0666 C 0 0 0 0 0 0 6.5671 1.0539 0.5401 C 0 0 0 0 0 0 6.9570 -0.0671 1.3003 C 0 0 0 0 0 0 8.3217 -0.3828 1.4460 C 0 0 0 0 0 0 5.0953 1.4050 0.3910 C 0 0 0 0 0 0 4.4214 0.7885 -0.8394 C 0 0 0 0 0 0 5.0265 0.1013 -1.6612 O 0 0 0 0 0 0 3.1175 1.0907 -0.9039 O 0 0 0 0 0 0 2.3450 0.5938 -1.9967 C 0 0 0 0 0 0 0.8879 1.0516 -1.8754 C 0 0 0 0 0 0 0.1068 0.8055 -2.7916 O 0 0 0 0 0 0 0.5587 1.7164 -0.7530 N 0 0 0 0 0 0 -0.6889 2.2637 -0.3498 C 0 0 0 0 0 0 -1.9325 1.8723 -0.9008 C 0 0 0 0 0 0 -3.1309 2.4490 -0.4360 C 0 0 0 0 0 0 -3.1076 3.4275 0.5835 C 0 0 0 0 0 0 -1.8699 3.7955 1.1505 C 0 0 0 0 0 0 -0.6708 3.2198 0.6874 C 0 0 0 0 0 0 -4.3755 4.0429 1.0987 C 0 0 0 0 0 0 -4.4929 4.4195 2.2583 O 0 0 0 0 0 0 -5.3405 4.2268 0.2073 N 0 0 0 0 0 0 14.5455 -0.8153 1.3969 H 0 0 0 0 0 0 13.0125 -0.9613 3.3536 H 0 0 0 0 0 0 10.6167 -0.3938 3.1012 H 0 0 0 0 0 0 11.2607 0.4538 -1.0766 H 0 0 0 0 0 0 13.6584 -0.1023 -0.8180 H 0 0 0 0 0 0 9.6610 2.1608 -0.3865 H 0 0 0 0 0 0 7.2740 2.7187 -0.6528 H 0 0 0 0 0 0 6.2136 -0.6953 1.7692 H 0 0 0 0 0 0 8.6021 -1.2532 2.0208 H 0 0 0 0 0 0 4.9922 2.4886 0.3382 H 0 0 0 0 0 0 4.5595 1.0797 1.2825 H 0 0 0 0 0 0 2.3680 -0.4974 -2.0181 H 0 0 0 0 0 0 2.7486 0.9536 -2.9451 H 0 0 0 0 0 0 1.3425 1.8824 -0.1403 H 0 0 0 0 0 0 -1.9949 1.1199 -1.6728 H 0 0 0 0 0 0 -4.0670 2.1182 -0.8606 H 0 0 0 0 0 0 -1.8430 4.5265 1.9470 H 0 0 0 0 0 0 0.2618 3.5258 1.1383 H 0 0 0 0 0 0 -5.1888 3.9690 -0.7528 H 0 0 0 0 0 0 -6.1909 4.6665 0.5178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03238798 > -16.0609 > 5.04077e-05 > 1 > ZINC03238798-1060 $$$$ ZINC03238821 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2778 8.3984 0.7254 C 0 0 0 0 0 0 0.7900 7.7541 0.2120 C 0 0 0 0 0 0 0.9214 6.2717 0.2600 C 0 0 0 0 0 0 -0.2484 5.4847 0.1565 C 0 0 0 0 0 0 -0.1936 4.0816 0.2152 C 0 0 0 0 0 0 1.0413 3.4302 0.3790 C 0 0 0 0 0 0 1.0847 2.0216 0.4357 C 0 0 0 0 0 0 2.3148 1.3577 0.5948 C 0 0 0 0 0 0 3.5045 2.1013 0.6953 C 0 0 0 0 0 0 3.4658 3.5083 0.6394 C 0 0 0 0 0 0 2.2338 4.1903 0.4833 C 0 0 0 0 0 0 2.1725 5.6074 0.4267 C 0 0 0 0 0 0 3.3319 6.3303 0.5407 O 0 0 0 0 0 0 1.8257 8.4062 -0.4368 N 0 0 0 0 0 0 1.9421 9.7922 -0.4724 N 0 0 0 0 0 0 3.1424 10.3805 -0.5261 C 0 0 0 0 0 0 4.2001 9.7514 -0.5307 O 0 0 0 0 0 0 3.1356 11.8801 -0.5163 C 0 0 0 0 0 0 2.1400 12.6156 -1.2040 C 0 0 0 0 0 0 2.1670 14.0256 -1.2049 C 0 0 0 0 0 0 3.1971 14.7106 -0.5306 C 0 0 0 0 0 0 4.1990 13.9805 0.1378 C 0 0 0 0 0 0 4.1689 12.5736 0.1510 C 0 0 0 0 0 0 5.5261 14.8501 0.9749 S 0 0 0 0 0 0 5.1290 16.2552 1.1476 O 0 0 0 0 0 0 5.9708 14.0404 2.1184 O 0 0 0 0 0 0 6.8007 14.8275 -0.1903 N 0 0 0 0 0 0 7.5618 13.6023 -0.4512 C 0 0 0 0 0 0 7.7429 13.5667 -1.9699 C 0 0 0 0 0 0 7.7201 15.0401 -2.3679 C 0 0 0 0 0 0 6.7182 15.6600 -1.3920 C 0 0 0 0 0 0 -0.3874 9.4701 0.6750 H 0 0 0 0 0 0 -1.0721 7.8606 1.2218 H 0 0 0 0 0 0 -1.2093 5.9557 0.0158 H 0 0 0 0 0 0 -1.1062 3.5097 0.1300 H 0 0 0 0 0 0 0.1753 1.4436 0.3565 H 0 0 0 0 0 0 2.3453 0.2784 0.6373 H 0 0 0 0 0 0 4.4497 1.5911 0.8139 H 0 0 0 0 0 0 4.3995 4.0428 0.7134 H 0 0 0 0 0 0 4.0664 5.8001 0.8062 H 0 0 0 0 0 0 2.7142 7.8976 -0.4177 H 0 0 0 0 0 0 1.0810 10.3109 -0.4189 H 0 0 0 0 0 0 1.3561 12.1057 -1.7464 H 0 0 0 0 0 0 1.4028 14.5828 -1.7282 H 0 0 0 0 0 0 3.2307 15.7908 -0.5257 H 0 0 0 0 0 0 4.9420 12.0304 0.6766 H 0 0 0 0 0 0 8.5209 13.6715 0.0637 H 0 0 0 0 0 0 7.0470 12.7178 -0.0759 H 0 0 0 0 0 0 6.9017 13.0448 -2.4288 H 0 0 0 0 0 0 8.6587 13.0583 -2.2731 H 0 0 0 0 0 0 7.4455 15.1949 -3.4117 H 0 0 0 0 0 0 8.7061 15.4802 -2.2111 H 0 0 0 0 0 0 5.7071 15.6137 -1.7977 H 0 0 0 0 0 0 6.9413 16.7014 -1.1551 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03238821 > 16.849 > 6.73846e-05 > 1 > ZINC03238821-1061 $$$$ ZINC03239512 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1783 3.9629 1.0339 C 0 0 0 0 0 0 0.3033 3.2548 0.1681 O 0 0 0 0 0 0 0.3400 1.8781 0.1918 C 0 0 0 0 0 0 -0.5294 1.2014 -0.6847 C 0 0 0 0 0 0 -0.5601 -0.2057 -0.7284 C 0 0 0 0 0 0 0.2867 -0.9698 0.1033 C 0 0 0 0 0 0 1.1542 -0.2925 0.9889 C 0 0 0 0 0 0 1.1849 1.1152 1.0342 C 0 0 0 0 0 0 0.2507 -2.4444 0.0678 C 0 0 0 0 0 0 -0.9036 -3.1235 -0.0734 C 0 0 0 0 0 0 1.4955 -3.0496 0.1386 N 0 0 0 0 0 0 1.6826 -4.4260 0.0723 N 0 0 0 0 0 0 2.9147 -4.9436 0.0125 C 0 0 0 0 0 0 3.9265 -4.2432 0.0494 O 0 0 0 0 0 0 2.9967 -6.4432 -0.0215 C 0 0 0 0 0 0 2.0255 -7.2163 -0.6990 C 0 0 0 0 0 0 2.1282 -8.6212 -0.7315 C 0 0 0 0 0 0 3.2014 -9.2757 -0.0915 C 0 0 0 0 0 0 4.1869 -8.5032 0.5602 C 0 0 0 0 0 0 4.0852 -7.0991 0.5921 C 0 0 0 0 0 0 3.2645 -10.6180 -0.1375 N 0 0 0 0 0 0 4.0253 -11.7202 0.9459 S 0 0 0 0 0 0 3.4340 -13.0265 0.6235 O 0 0 0 0 0 0 5.4712 -11.4759 0.8470 O 0 0 0 0 0 0 3.4823 -11.2825 2.5860 C 0 0 0 0 0 0 2.2925 -11.6355 3.1663 C 0 0 0 0 0 0 2.1486 -11.1253 4.4921 C 0 0 0 0 0 0 3.2340 -10.3922 4.9003 C 0 0 0 0 0 0 4.4615 -10.3182 3.6604 S 0 0 0 0 0 0 1.0352 5.0340 0.8922 H 0 0 0 0 0 0 0.9705 3.7384 2.0809 H 0 0 0 0 0 0 2.2232 3.7384 0.8155 H 0 0 0 0 0 0 -1.1793 1.7713 -1.3324 H 0 0 0 0 0 0 -1.2320 -0.6951 -1.4176 H 0 0 0 0 0 0 1.7966 -0.8517 1.6532 H 0 0 0 0 0 0 1.8640 1.5850 1.7285 H 0 0 0 0 0 0 -0.9438 -4.1998 -0.1256 H 0 0 0 0 0 0 -1.8482 -2.6024 -0.1362 H 0 0 0 0 0 0 2.3472 -2.4957 0.1169 H 0 0 0 0 0 0 0.8516 -4.9936 0.1078 H 0 0 0 0 0 0 1.2019 -6.7406 -1.2112 H 0 0 0 0 0 0 1.3724 -9.1898 -1.2539 H 0 0 0 0 0 0 5.0395 -8.9710 1.0305 H 0 0 0 0 0 0 4.8521 -6.5206 1.0889 H 0 0 0 0 0 0 2.6345 -11.0817 -0.7691 H 0 0 0 0 0 0 1.5389 -12.2391 2.6818 H 0 0 0 0 0 0 1.2683 -11.3142 5.0903 H 0 0 0 0 0 0 3.3950 -9.8971 5.8479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC03239512 > -8.24627 > 7.43391e-05 > 1 > ZINC03239512-1062 $$$$ ZINC03240663 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.9150 -0.4102 0.7187 C 0 0 0 0 0 0 2.6539 0.2960 0.2643 C 0 0 0 0 0 0 2.1099 0.0087 -1.0035 C 0 0 0 0 0 0 0.9379 0.6600 -1.4340 C 0 0 0 0 0 0 0.2833 1.6064 -0.6187 C 0 0 0 0 0 0 0.8500 1.8818 0.6585 C 0 0 0 0 0 0 2.0204 1.2377 1.0999 C 0 0 0 0 0 0 -0.1314 3.0832 1.4879 S 0 0 0 0 0 0 -1.2103 3.1255 0.0774 C 0 0 0 0 0 0 -0.8730 2.3101 -0.9328 N 0 0 0 0 0 0 -2.3875 4.0018 0.0580 C 0 0 0 0 0 0 -2.5868 4.9974 1.0416 C 0 0 0 0 0 0 -3.7246 5.8269 1.0026 C 0 0 0 0 0 0 -4.6907 5.6757 -0.0135 C 0 0 0 0 0 0 -4.4890 4.6892 -1.0071 C 0 0 0 0 0 0 -3.3500 3.8619 -0.9664 C 0 0 0 0 0 0 -5.8010 6.5629 0.0059 N 0 0 0 0 0 0 -6.9969 6.4527 -0.6013 C 0 0 0 0 0 0 -7.3334 5.5084 -1.3107 O 0 0 0 0 0 0 -7.9821 7.5986 -0.3820 C 0 0 0 0 0 0 -7.8915 8.3579 1.2697 S 0 0 0 0 0 0 -9.1517 9.6459 1.0958 C 0 0 0 0 0 0 -9.2834 10.3638 2.2853 N 0 0 0 0 0 0 -8.7171 10.1163 3.0790 H 0 0 0 0 0 0 -10.1419 11.3894 2.4543 C 0 0 0 0 0 0 -10.2071 11.9822 3.5281 O 0 0 0 0 0 0 -10.9509 11.7084 1.2774 C 0 0 0 0 0 0 -10.7915 10.9856 0.1454 C 0 0 0 0 0 0 -9.8748 9.9393 0.0588 N 0 0 0 0 0 0 -11.4852 11.1779 -1.0288 N 0 0 0 0 0 0 3.7575 -1.4891 0.7418 H 0 0 0 0 0 0 4.7358 -0.1986 0.0325 H 0 0 0 0 0 0 4.2176 -0.0913 1.7165 H 0 0 0 0 0 0 2.5897 -0.7126 -1.6504 H 0 0 0 0 0 0 0.5209 0.4402 -2.4042 H 0 0 0 0 0 0 2.4193 1.4728 2.0754 H 0 0 0 0 0 0 -1.8705 5.1429 1.8357 H 0 0 0 0 0 0 -3.8476 6.5783 1.7688 H 0 0 0 0 0 0 -5.1890 4.5497 -1.8172 H 0 0 0 0 0 0 -3.2175 3.1126 -1.7337 H 0 0 0 0 0 0 -5.7115 7.3635 0.6114 H 0 0 0 0 0 0 -7.8004 8.3608 -1.1402 H 0 0 0 0 0 0 -8.9958 7.2292 -0.5426 H 0 0 0 0 0 0 -11.6640 12.5174 1.3329 H 0 0 0 0 0 0 -11.3412 10.5728 -1.8246 H 0 0 0 0 0 0 -12.2161 11.8685 -1.1250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 29 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03240663 > -32.857 > 9.54171e-05 > 1 > ZINC03240663-1063 $$$$ ZINC03240663 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.1473 0.0526 -0.6406 C 0 0 0 0 0 0 2.7155 0.4796 -0.3897 C 0 0 0 0 0 0 1.7510 -0.4732 -0.0041 C 0 0 0 0 0 0 0.4195 -0.0770 0.2268 C 0 0 0 0 0 0 0.0179 1.2669 0.0793 C 0 0 0 0 0 0 1.0079 2.2123 -0.3132 C 0 0 0 0 0 0 2.3413 1.8290 -0.5467 C 0 0 0 0 0 0 0.2785 3.8085 -0.4323 S 0 0 0 0 0 0 -1.2773 3.0960 0.0452 C 0 0 0 0 0 0 -1.2600 1.7750 0.2781 N 0 0 0 0 0 0 -2.4784 3.9300 0.1724 C 0 0 0 0 0 0 -2.4968 5.2751 -0.2622 C 0 0 0 0 0 0 -3.6615 6.0561 -0.1295 C 0 0 0 0 0 0 -4.8300 5.5146 0.4446 C 0 0 0 0 0 0 -4.8197 4.1658 0.8711 C 0 0 0 0 0 0 -3.6542 3.3867 0.7365 C 0 0 0 0 0 0 -5.9652 6.3654 0.5289 N 0 0 0 0 0 0 -7.1027 6.2293 1.2332 C 0 0 0 0 0 0 -7.3557 5.2820 1.9731 O 0 0 0 0 0 0 -8.1304 7.3492 1.0922 C 0 0 0 0 0 0 -7.5488 8.8026 0.1528 S 0 0 0 0 0 0 -8.9555 9.8844 0.2720 C 0 0 0 0 0 0 -10.0610 9.3978 0.8186 N 0 0 0 0 0 0 -12.9475 10.3995 1.4702 H 0 0 0 0 0 0 -11.1059 10.2291 0.8917 C 0 0 0 0 0 0 -12.2558 9.7609 1.4487 O 0 0 0 0 0 0 -11.0359 11.5452 0.4144 C 0 0 0 0 0 0 -9.8110 11.9290 -0.1399 C 0 0 0 0 0 0 -8.7684 11.1041 -0.2147 N 0 0 0 0 0 0 -9.6221 13.1546 -0.6279 N 0 0 0 0 0 0 4.2853 -0.2053 -1.6911 H 0 0 0 0 0 0 4.8442 0.8526 -0.3885 H 0 0 0 0 0 0 4.4070 -0.8182 -0.0375 H 0 0 0 0 0 0 2.0274 -1.5114 0.1160 H 0 0 0 0 0 0 -0.3193 -0.8050 0.5227 H 0 0 0 0 0 0 3.0641 2.5739 -0.8443 H 0 0 0 0 0 0 -1.6232 5.7270 -0.7063 H 0 0 0 0 0 0 -3.6450 7.0809 -0.4712 H 0 0 0 0 0 0 -5.6943 3.6999 1.2993 H 0 0 0 0 0 0 -3.6685 2.3594 1.0713 H 0 0 0 0 0 0 -5.9116 7.2375 0.0220 H 0 0 0 0 0 0 -9.0185 6.9407 0.6091 H 0 0 0 0 0 0 -8.4289 7.6681 2.0914 H 0 0 0 0 0 0 -11.8711 12.2256 0.4673 H 0 0 0 0 0 0 -8.7229 13.3939 -1.0183 H 0 0 0 0 0 0 -10.3340 13.8665 -0.6252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 29 2 0 0 0 22 23 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 28 2 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03240663 > -158.16 > 0.000115503 > 1 > ZINC03240663-1064 $$$$ ZINC03240663 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.1473 0.0526 -0.6406 C 0 0 0 0 0 0 2.7155 0.4796 -0.3897 C 0 0 0 0 0 0 1.7510 -0.4732 -0.0041 C 0 0 0 0 0 0 0.4195 -0.0770 0.2268 C 0 0 0 0 0 0 0.0179 1.2669 0.0793 C 0 0 0 0 0 0 1.0079 2.2123 -0.3132 C 0 0 0 0 0 0 2.3413 1.8290 -0.5467 C 0 0 0 0 0 0 0.2785 3.8085 -0.4323 S 0 0 0 0 0 0 -1.2773 3.0960 0.0452 C 0 0 0 0 0 0 -1.2600 1.7750 0.2781 N 0 0 0 0 0 0 -2.4784 3.9300 0.1724 C 0 0 0 0 0 0 -2.4968 5.2751 -0.2622 C 0 0 0 0 0 0 -3.6615 6.0561 -0.1295 C 0 0 0 0 0 0 -4.8300 5.5146 0.4446 C 0 0 0 0 0 0 -4.8197 4.1658 0.8711 C 0 0 0 0 0 0 -3.6542 3.3867 0.7365 C 0 0 0 0 0 0 -5.9652 6.3654 0.5289 N 0 0 0 0 0 0 -7.1027 6.2293 1.2332 C 0 0 0 0 0 0 -7.3557 5.2820 1.9731 O 0 0 0 0 0 0 -8.1304 7.3492 1.0922 C 0 0 0 0 0 0 -7.5488 8.8026 0.1528 S 0 0 0 0 0 0 -8.9555 9.8844 0.2720 C 0 0 0 0 0 0 -10.0610 9.3978 0.8186 N 0 0 0 0 0 0 -12.9475 10.3995 1.4702 H 0 0 0 0 0 0 -11.1059 10.2291 0.8917 C 0 0 0 0 0 0 -12.2558 9.7609 1.4487 O 0 0 0 0 0 0 -11.0359 11.5452 0.4144 C 0 0 0 0 0 0 -9.8110 11.9290 -0.1399 C 0 0 0 0 0 0 -8.7684 11.1041 -0.2147 N 0 0 0 0 0 0 -9.6221 13.1546 -0.6279 N 0 0 0 0 0 0 4.2853 -0.2053 -1.6911 H 0 0 0 0 0 0 4.8442 0.8526 -0.3885 H 0 0 0 0 0 0 4.4070 -0.8182 -0.0375 H 0 0 0 0 0 0 2.0274 -1.5114 0.1160 H 0 0 0 0 0 0 -0.3193 -0.8050 0.5227 H 0 0 0 0 0 0 3.0641 2.5739 -0.8443 H 0 0 0 0 0 0 -1.6232 5.7270 -0.7063 H 0 0 0 0 0 0 -3.6450 7.0809 -0.4712 H 0 0 0 0 0 0 -5.6943 3.6999 1.2993 H 0 0 0 0 0 0 -3.6685 2.3594 1.0713 H 0 0 0 0 0 0 -5.9116 7.2375 0.0220 H 0 0 0 0 0 0 -9.0185 6.9407 0.6091 H 0 0 0 0 0 0 -8.4289 7.6681 2.0914 H 0 0 0 0 0 0 -11.8711 12.2256 0.4673 H 0 0 0 0 0 0 -8.7229 13.3939 -1.0183 H 0 0 0 0 0 0 -10.3340 13.8665 -0.6252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 29 2 0 0 0 22 23 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 28 2 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03240663 > -158.16 > 0.000115503 > 1 > ZINC03240663-1065 $$$$ ZINC03241392 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.9250 -2.4519 -0.7984 C 0 0 0 0 0 0 4.0260 -1.1090 -0.2412 N 0 0 0 0 0 0 3.0101 -0.6184 0.5020 C 0 0 0 0 0 0 2.5205 0.6864 0.2730 C 0 0 0 0 0 0 1.4748 1.2072 1.0589 C 0 0 0 0 0 0 0.8974 0.4217 2.0740 C 0 0 0 0 0 0 1.3662 -0.8863 2.2993 C 0 0 0 0 0 0 2.4158 -1.4046 1.5156 C 0 0 0 0 0 0 5.5132 -0.2618 -0.5685 S 0 0 0 0 0 0 6.5309 -1.3059 -0.7666 O 0 0 0 0 0 0 5.1997 0.7073 -1.6289 O 0 0 0 0 0 0 5.8607 0.6000 0.9654 C 0 0 0 0 0 0 6.4797 -0.0937 2.0223 C 0 0 0 0 0 0 6.7258 0.5688 3.2412 C 0 0 0 0 0 0 6.3523 1.9200 3.3966 C 0 0 0 0 0 0 5.7414 2.6227 2.3297 C 0 0 0 0 0 0 5.4939 1.9509 1.1131 C 0 0 0 0 0 0 5.3041 4.0483 2.4856 C 0 0 0 0 0 0 4.3002 4.4711 1.9184 O 0 0 0 0 0 0 6.1100 4.8211 3.2210 N 0 0 0 0 0 0 5.8721 6.2383 3.4612 C 0 0 0 0 0 0 7.0303 6.8673 4.2485 C 0 0 0 0 0 0 6.7989 8.3415 4.5181 C 0 0 0 0 0 0 7.2179 9.3090 3.5783 C 0 0 0 0 0 0 6.9935 10.6786 3.8229 C 0 0 0 0 0 0 6.3497 11.0808 5.0071 C 0 0 0 0 0 0 5.9523 10.1220 5.9553 C 0 0 0 0 0 0 6.1634 8.7528 5.7098 C 0 0 0 0 0 0 5.3901 10.5432 7.1226 O 0 0 0 0 0 0 6.0735 12.3948 5.2404 O 0 0 0 0 0 0 4.3695 -2.4778 -1.7945 H 0 0 0 0 0 0 4.4640 -3.1632 -0.1725 H 0 0 0 0 0 0 2.8893 -2.7794 -0.8949 H 0 0 0 0 0 0 2.9420 1.2997 -0.5106 H 0 0 0 0 0 0 1.1173 2.2111 0.8794 H 0 0 0 0 0 0 0.0946 0.8224 2.6765 H 0 0 0 0 0 0 0.9235 -1.4919 3.0765 H 0 0 0 0 0 0 2.7719 -2.4054 1.7100 H 0 0 0 0 0 0 6.7512 -1.1312 1.8897 H 0 0 0 0 0 0 7.1896 0.0360 4.0591 H 0 0 0 0 0 0 6.5222 2.4046 4.3476 H 0 0 0 0 0 0 5.0109 2.4642 0.2930 H 0 0 0 0 0 0 6.9404 4.3972 3.6014 H 0 0 0 0 0 0 5.7457 6.7524 2.5061 H 0 0 0 0 0 0 4.9350 6.3565 4.0085 H 0 0 0 0 0 0 7.1650 6.3512 5.2002 H 0 0 0 0 0 0 7.9663 6.7524 3.6998 H 0 0 0 0 0 0 7.7049 9.0070 2.6620 H 0 0 0 0 0 0 7.3009 11.4173 3.0971 H 0 0 0 0 0 0 5.8466 8.0256 6.4432 H 0 0 0 0 0 0 5.7556 11.3792 7.3733 H 0 0 0 0 0 0 5.2224 12.4851 5.6437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03241392 > -19.676 > 0.000104491 > 1 > ZINC03241392-1066 $$$$ ZINC03241970 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.0504 1.4019 -2.6451 C 0 0 0 0 0 0 4.1971 2.3104 -1.5800 C 0 0 0 0 0 0 5.1753 2.0872 -0.5922 C 0 0 0 0 0 0 6.0247 0.9615 -0.6710 C 0 0 0 0 0 0 5.8754 0.0572 -1.7460 C 0 0 0 0 0 0 4.8884 0.2740 -2.7267 C 0 0 0 0 0 0 7.0835 0.7062 0.4010 C 0 0 0 0 0 0 6.4750 0.1452 1.7063 C 0 0 0 0 0 0 5.8817 -1.2496 1.5302 C 0 0 0 0 0 0 6.5269 -2.2614 1.7963 O 0 0 0 0 0 0 4.6360 -1.2269 1.0442 O 0 0 0 0 0 0 3.9802 -2.4548 0.7434 C 0 0 0 0 0 0 2.6315 -2.1827 0.0712 C 0 0 0 0 0 0 1.8206 -3.1013 -0.0295 O 0 0 0 0 0 0 2.4182 -0.9318 -0.3760 N 0 0 0 0 0 0 1.2593 -0.3867 -0.9888 C 0 0 0 0 0 0 0.3383 -1.1593 -1.7347 C 0 0 0 0 0 0 -0.7780 -0.5483 -2.3395 C 0 0 0 0 0 0 -0.9814 0.8462 -2.2264 C 0 0 0 0 0 0 -0.0647 1.6125 -1.4765 C 0 0 0 0 0 0 1.0491 1.0022 -0.8683 C 0 0 0 0 0 0 -2.1713 1.5130 -2.8528 C 0 0 0 0 0 0 -2.6734 2.5266 -2.3828 O 0 0 0 0 0 0 -2.6052 0.9895 -3.9918 N 0 0 0 0 0 0 7.9592 1.9392 0.6235 C 0 0 0 0 0 0 7.7316 2.8344 1.6954 C 0 0 0 0 0 0 8.5562 3.9632 1.8681 C 0 0 0 0 0 0 9.6127 4.2097 0.9714 C 0 0 0 0 0 0 9.8425 3.3275 -0.1008 C 0 0 0 0 0 0 9.0185 2.1987 -0.2735 C 0 0 0 0 0 0 3.2940 1.5702 -3.3986 H 0 0 0 0 0 0 3.5573 3.1794 -1.5209 H 0 0 0 0 0 0 5.2799 2.7922 0.2201 H 0 0 0 0 0 0 6.5143 -0.8112 -1.8216 H 0 0 0 0 0 0 4.7760 -0.4227 -3.5450 H 0 0 0 0 0 0 7.7581 -0.0614 0.0160 H 0 0 0 0 0 0 5.7095 0.8135 2.0988 H 0 0 0 0 0 0 7.2533 0.0690 2.4657 H 0 0 0 0 0 0 3.8172 -3.0306 1.6562 H 0 0 0 0 0 0 4.5855 -3.0626 0.0682 H 0 0 0 0 0 0 3.1709 -0.2864 -0.1779 H 0 0 0 0 0 0 0.4706 -2.2245 -1.8541 H 0 0 0 0 0 0 -1.4793 -1.1664 -2.8797 H 0 0 0 0 0 0 -0.2202 2.6768 -1.3667 H 0 0 0 0 0 0 1.7363 1.6121 -0.3005 H 0 0 0 0 0 0 -2.1352 0.1936 -4.3874 H 0 0 0 0 0 0 -3.3842 1.4352 -4.4473 H 0 0 0 0 0 0 6.9236 2.6730 2.3927 H 0 0 0 0 0 0 8.3769 4.6427 2.6888 H 0 0 0 0 0 0 10.2441 5.0764 1.1036 H 0 0 0 0 0 0 10.6498 3.5177 -0.7932 H 0 0 0 0 0 0 9.1993 1.5325 -1.1050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03241970 > -29.2772 > 0.00012422 > 1 > ZINC03241970-1067 $$$$ ZINC03243026 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.0204 5.9754 1.1471 C 0 0 0 0 0 0 4.3737 4.6938 0.6483 O 0 0 0 0 0 0 3.3736 3.7612 0.4833 C 0 0 0 0 0 0 3.7495 2.5078 -0.0361 C 0 0 0 0 0 0 2.7966 1.4918 -0.2397 C 0 0 0 0 0 0 1.4354 1.7187 0.0713 C 0 0 0 0 0 0 1.0567 2.9694 0.6021 C 0 0 0 0 0 0 2.0124 3.9840 0.8039 C 0 0 0 0 0 0 0.4176 0.7394 -0.0857 N 0 0 0 0 0 0 0.4229 -0.3871 -0.8180 C 0 0 0 0 0 0 1.3158 -0.7225 -1.5932 O 0 0 0 0 0 0 -0.8350 -1.2008 -0.7091 C 0 0 0 0 0 0 -1.5013 -1.3559 0.5282 C 0 0 0 0 0 0 -2.6713 -2.1361 0.6146 C 0 0 0 0 0 0 -3.1970 -2.7719 -0.5300 C 0 0 0 0 0 0 -2.5154 -2.6385 -1.7630 C 0 0 0 0 0 0 -1.3433 -1.8620 -1.8470 C 0 0 0 0 0 0 -4.3690 -3.5577 -0.3608 N 0 0 0 0 0 0 -5.2597 -3.9710 -1.2811 C 0 0 0 0 0 0 -5.2116 -3.6773 -2.4727 O 0 0 0 0 0 0 -6.4272 -4.8191 -0.7795 C 0 0 0 0 0 0 -6.0685 -5.7997 0.7123 S 0 0 0 0 0 0 -7.6783 -6.5875 0.9683 C 0 0 0 0 0 0 -7.6367 -7.4344 2.0768 N 0 0 0 0 0 0 -6.7787 -7.5350 2.5921 H 0 0 0 0 0 0 -8.6905 -8.1515 2.5158 C 0 0 0 0 0 0 -8.5884 -8.8767 3.5018 O 0 0 0 0 0 0 -9.9136 -7.9824 1.7306 C 0 0 0 0 0 0 -9.9085 -7.1527 0.6625 C 0 0 0 0 0 0 -8.7698 -6.4454 0.2808 N 0 0 0 0 0 0 -10.9849 -6.9034 -0.1598 N 0 0 0 0 0 0 4.9140 6.5965 1.2069 H 0 0 0 0 0 0 3.3128 6.4790 0.4871 H 0 0 0 0 0 0 3.5971 5.9098 2.1502 H 0 0 0 0 0 0 4.7851 2.3228 -0.2810 H 0 0 0 0 0 0 3.1382 0.5450 -0.6308 H 0 0 0 0 0 0 0.0256 3.1684 0.8546 H 0 0 0 0 0 0 1.6752 4.9263 1.2067 H 0 0 0 0 0 0 -0.4546 0.9241 0.3804 H 0 0 0 0 0 0 -1.1121 -0.8938 1.4240 H 0 0 0 0 0 0 -3.1608 -2.2407 1.5720 H 0 0 0 0 0 0 -2.8645 -3.1331 -2.6575 H 0 0 0 0 0 0 -0.8292 -1.7741 -2.7944 H 0 0 0 0 0 0 -4.5838 -3.8300 0.5855 H 0 0 0 0 0 0 -7.2721 -4.1591 -0.5815 H 0 0 0 0 0 0 -6.7366 -5.4961 -1.5768 H 0 0 0 0 0 0 -10.8021 -8.5249 2.0175 H 0 0 0 0 0 0 -11.8739 -7.3710 -0.0527 H 0 0 0 0 0 0 -10.8954 -6.3047 -0.9684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 30 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03243026 > -22.6637 > 9.59168e-05 > 1 > ZINC03243026-1068 $$$$ ZINC03243026 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.4208 6.3802 0.2198 C 0 0 0 0 0 0 3.9020 5.0725 0.4925 O 0 0 0 0 0 0 3.0232 4.0183 0.3763 C 0 0 0 0 0 0 3.5340 2.7309 0.6289 C 0 0 0 0 0 0 2.7110 1.5927 0.5345 C 0 0 0 0 0 0 1.3491 1.7258 0.1760 C 0 0 0 0 0 0 0.8310 3.0149 -0.0671 C 0 0 0 0 0 0 1.6572 4.1515 0.0273 C 0 0 0 0 0 0 0.4491 0.6304 0.0793 N 0 0 0 0 0 0 0.7106 -0.6826 -0.0350 C 0 0 0 0 0 0 1.8289 -1.1705 -0.1848 O 0 0 0 0 0 0 -0.5123 -1.5534 -0.0778 C 0 0 0 0 0 0 -1.6304 -1.2849 0.7451 C 0 0 0 0 0 0 -2.7643 -2.1196 0.7010 C 0 0 0 0 0 0 -2.8029 -3.2334 -0.1639 C 0 0 0 0 0 0 -1.6738 -3.5184 -0.9675 C 0 0 0 0 0 0 -0.5388 -2.6855 -0.9194 C 0 0 0 0 0 0 -3.9738 -4.0371 -0.1405 N 0 0 0 0 0 0 -4.4353 -4.9112 -1.0520 C 0 0 0 0 0 0 -3.8829 -5.1561 -2.1216 O 0 0 0 0 0 0 -5.7422 -5.6235 -0.7141 C 0 0 0 0 0 0 -6.6327 -4.9324 0.7219 S 0 0 0 0 0 0 -8.0932 -5.9472 0.7511 C 0 0 0 0 0 0 -8.1406 -6.9803 -0.0784 N 0 0 0 0 0 0 -10.1313 -9.2812 -0.7881 H 0 0 0 0 0 0 -9.2460 -7.7314 -0.0328 C 0 0 0 0 0 0 -9.3269 -8.7990 -0.8727 O 0 0 0 0 0 0 -10.2982 -7.4420 0.8470 C 0 0 0 0 0 0 -10.1174 -6.3249 1.6682 C 0 0 0 0 0 0 -9.0182 -5.5745 1.6257 N 0 0 0 0 0 0 -11.0472 -5.9495 2.5460 N 0 0 0 0 0 0 4.2342 7.0953 0.3425 H 0 0 0 0 0 0 3.0586 6.4660 -0.8056 H 0 0 0 0 0 0 2.6256 6.6642 0.9102 H 0 0 0 0 0 0 4.5730 2.6150 0.9001 H 0 0 0 0 0 0 3.1488 0.6290 0.7482 H 0 0 0 0 0 0 -0.2066 3.1468 -0.3364 H 0 0 0 0 0 0 1.2180 5.1163 -0.1731 H 0 0 0 0 0 0 -0.5305 0.8584 0.0495 H 0 0 0 0 0 0 -1.6226 -0.4484 1.4288 H 0 0 0 0 0 0 -3.6067 -1.8960 1.3397 H 0 0 0 0 0 0 -1.6500 -4.3781 -1.6209 H 0 0 0 0 0 0 0.3193 -2.9185 -1.5350 H 0 0 0 0 0 0 -4.5971 -3.9063 0.6435 H 0 0 0 0 0 0 -6.3924 -5.5825 -1.5886 H 0 0 0 0 0 0 -5.5215 -6.6751 -0.5294 H 0 0 0 0 0 0 -11.1949 -8.0395 0.8936 H 0 0 0 0 0 0 -11.9156 -6.4421 2.6758 H 0 0 0 0 0 0 -10.8772 -5.1411 3.1255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 30 2 0 0 0 23 24 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 29 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03243026 > -148.203 > 0.000109543 > 1 > ZINC03243026-1069 $$$$ ZINC03243026 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.4208 6.3802 0.2198 C 0 0 0 0 0 0 3.9020 5.0725 0.4925 O 0 0 0 0 0 0 3.0232 4.0183 0.3763 C 0 0 0 0 0 0 3.5340 2.7309 0.6289 C 0 0 0 0 0 0 2.7110 1.5927 0.5345 C 0 0 0 0 0 0 1.3491 1.7258 0.1760 C 0 0 0 0 0 0 0.8310 3.0149 -0.0671 C 0 0 0 0 0 0 1.6572 4.1515 0.0273 C 0 0 0 0 0 0 0.4491 0.6304 0.0793 N 0 0 0 0 0 0 0.7106 -0.6826 -0.0350 C 0 0 0 0 0 0 1.8289 -1.1705 -0.1848 O 0 0 0 0 0 0 -0.5123 -1.5534 -0.0778 C 0 0 0 0 0 0 -1.6304 -1.2849 0.7451 C 0 0 0 0 0 0 -2.7643 -2.1196 0.7010 C 0 0 0 0 0 0 -2.8029 -3.2334 -0.1639 C 0 0 0 0 0 0 -1.6738 -3.5184 -0.9675 C 0 0 0 0 0 0 -0.5388 -2.6855 -0.9194 C 0 0 0 0 0 0 -3.9738 -4.0371 -0.1405 N 0 0 0 0 0 0 -4.4353 -4.9112 -1.0520 C 0 0 0 0 0 0 -3.8829 -5.1561 -2.1216 O 0 0 0 0 0 0 -5.7422 -5.6235 -0.7141 C 0 0 0 0 0 0 -6.6327 -4.9324 0.7219 S 0 0 0 0 0 0 -8.0932 -5.9472 0.7511 C 0 0 0 0 0 0 -8.1406 -6.9803 -0.0784 N 0 0 0 0 0 0 -10.1313 -9.2812 -0.7881 H 0 0 0 0 0 0 -9.2460 -7.7314 -0.0328 C 0 0 0 0 0 0 -9.3269 -8.7990 -0.8727 O 0 0 0 0 0 0 -10.2982 -7.4420 0.8470 C 0 0 0 0 0 0 -10.1174 -6.3249 1.6682 C 0 0 0 0 0 0 -9.0182 -5.5745 1.6257 N 0 0 0 0 0 0 -11.0472 -5.9495 2.5460 N 0 0 0 0 0 0 4.2342 7.0953 0.3425 H 0 0 0 0 0 0 3.0586 6.4660 -0.8056 H 0 0 0 0 0 0 2.6256 6.6642 0.9102 H 0 0 0 0 0 0 4.5730 2.6150 0.9001 H 0 0 0 0 0 0 3.1488 0.6290 0.7482 H 0 0 0 0 0 0 -0.2066 3.1468 -0.3364 H 0 0 0 0 0 0 1.2180 5.1163 -0.1731 H 0 0 0 0 0 0 -0.5305 0.8584 0.0495 H 0 0 0 0 0 0 -1.6226 -0.4484 1.4288 H 0 0 0 0 0 0 -3.6067 -1.8960 1.3397 H 0 0 0 0 0 0 -1.6500 -4.3781 -1.6209 H 0 0 0 0 0 0 0.3193 -2.9185 -1.5350 H 0 0 0 0 0 0 -4.5971 -3.9063 0.6435 H 0 0 0 0 0 0 -6.3924 -5.5825 -1.5886 H 0 0 0 0 0 0 -5.5215 -6.6751 -0.5294 H 0 0 0 0 0 0 -11.1949 -8.0395 0.8936 H 0 0 0 0 0 0 -11.9156 -6.4421 2.6758 H 0 0 0 0 0 0 -10.8772 -5.1411 3.1255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 30 2 0 0 0 23 24 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 29 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03243026 > -148.203 > 0.000109543 > 1 > ZINC03243026-1070 $$$$ ZINC03243878 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0092 0.3689 -4.8045 C 0 0 0 0 0 0 -3.1200 1.2703 -3.7116 O 0 0 0 0 0 0 -2.5994 0.8834 -2.4969 C 0 0 0 0 0 0 -2.6139 1.8398 -1.4626 C 0 0 0 0 0 0 -2.1165 1.5286 -0.1827 C 0 0 0 0 0 0 -1.6060 0.2431 0.0847 C 0 0 0 0 0 0 -1.5671 -0.7129 -0.9514 C 0 0 0 0 0 0 -2.0642 -0.4006 -2.2310 C 0 0 0 0 0 0 -1.1772 -0.0562 1.3222 N 0 0 0 0 0 0 -1.5272 -1.4720 2.2420 S 0 0 0 0 0 0 -0.7473 -2.5562 1.6285 O 0 0 0 0 0 0 -1.3262 -1.0644 3.6396 O 0 0 0 0 0 0 -3.2755 -1.7135 1.9328 C 0 0 0 0 0 0 -4.2219 -1.0244 2.7152 C 0 0 0 0 0 0 -5.5931 -1.1379 2.4100 C 0 0 0 0 0 0 -6.0075 -1.9179 1.3103 C 0 0 0 0 0 0 -5.0539 -2.6022 0.5193 C 0 0 0 0 0 0 -3.6870 -2.5223 0.8575 C 0 0 0 0 0 0 -5.4701 -3.4064 -0.6734 C 0 0 0 0 0 0 -4.9530 -4.4941 -0.9180 O 0 0 0 0 0 0 -6.3519 -2.7896 -1.4714 N 0 0 0 0 0 0 -6.8272 -3.2940 -2.6382 N 0 0 0 0 0 0 -7.4191 -2.5132 -3.4768 C 0 0 0 0 0 0 -7.4947 -1.0410 -3.3912 C 0 0 0 0 0 0 -8.7245 -0.3995 -3.6499 C 0 0 0 0 0 0 -8.8217 1.0047 -3.5904 C 0 0 0 0 0 0 -7.6872 1.7792 -3.2858 C 0 0 0 0 0 0 -6.4522 1.1498 -3.0397 C 0 0 0 0 0 0 -6.3565 -0.2539 -3.0956 C 0 0 0 0 0 0 -7.7936 3.1361 -3.2382 O 0 0 0 0 0 0 -3.5683 -0.5502 -4.6246 H 0 0 0 0 0 0 -3.4237 0.8349 -5.6983 H 0 0 0 0 0 0 -1.9674 0.1220 -5.0140 H 0 0 0 0 0 0 -3.0109 2.8254 -1.6554 H 0 0 0 0 0 0 -2.1490 2.2813 0.5915 H 0 0 0 0 0 0 -1.1556 -1.6966 -0.7731 H 0 0 0 0 0 0 -2.0216 -1.1675 -2.9893 H 0 0 0 0 0 0 -0.9664 0.7244 1.9214 H 0 0 0 0 0 0 -3.8878 -0.4094 3.5385 H 0 0 0 0 0 0 -6.3246 -0.6185 3.0129 H 0 0 0 0 0 0 -7.0621 -1.9949 1.0839 H 0 0 0 0 0 0 -2.9464 -3.0439 0.2670 H 0 0 0 0 0 0 -6.6510 -1.8547 -1.2401 H 0 0 0 0 0 0 -7.9104 -2.9778 -4.3327 H 0 0 0 0 0 0 -9.6038 -0.9802 -3.8900 H 0 0 0 0 0 0 -9.7677 1.4900 -3.7843 H 0 0 0 0 0 0 -5.5693 1.7312 -2.8161 H 0 0 0 0 0 0 -5.3963 -0.7207 -2.9260 H 0 0 0 0 0 0 -6.9726 3.5820 -3.0966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03243878 > -1.96851 > 9.73213e-05 > 1 > ZINC03243878-1071 $$$$ ZINC03244324 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.9271 -3.1152 -0.0795 C 0 0 0 0 0 0 0.2060 -2.4327 0.1734 C 0 0 0 0 0 0 0.2229 -0.9604 0.2667 C 0 0 0 0 0 0 -0.5678 -0.1727 -0.5983 C 0 0 0 0 0 0 -0.5591 1.2330 -0.5005 C 0 0 0 0 0 0 0.2364 1.8839 0.4700 C 0 0 0 0 0 0 1.0219 1.0943 1.3406 C 0 0 0 0 0 0 1.0135 -0.3112 1.2413 C 0 0 0 0 0 0 0.2443 3.3579 0.5740 N 0 3 0 0 0 0 -0.4579 3.9970 -0.2032 O 0 0 0 0 0 0 0.9517 3.8741 1.4335 O 0 5 0 0 0 0 1.4484 -3.0308 0.3143 N 0 0 0 0 0 0 1.6550 -4.4015 0.2008 N 0 0 0 0 0 0 2.8957 -4.8996 0.1536 C 0 0 0 0 0 0 3.8949 -4.1857 0.2409 O 0 0 0 0 0 0 3.0017 -6.3956 0.0689 C 0 0 0 0 0 0 2.0578 -7.1586 -0.6571 C 0 0 0 0 0 0 2.1833 -8.5598 -0.7365 C 0 0 0 0 0 0 3.2524 -9.2205 -0.0962 C 0 0 0 0 0 0 4.2110 -8.4570 0.6044 C 0 0 0 0 0 0 4.0865 -7.0566 0.6835 C 0 0 0 0 0 0 3.3377 -10.5592 -0.1885 N 0 0 0 0 0 0 4.1000 -11.6882 0.8660 S 0 0 0 0 0 0 3.5384 -12.9915 0.4839 O 0 0 0 0 0 0 5.5425 -11.4146 0.8021 O 0 0 0 0 0 0 3.5210 -11.3232 2.5116 C 0 0 0 0 0 0 2.3284 -11.7195 3.0570 C 0 0 0 0 0 0 2.1526 -11.2634 4.3986 C 0 0 0 0 0 0 3.2172 -10.5273 4.8536 C 0 0 0 0 0 0 4.4638 -10.3836 3.6391 S 0 0 0 0 0 0 -0.9507 -4.1892 -0.1753 H 0 0 0 0 0 0 -1.8709 -2.6014 -0.1935 H 0 0 0 0 0 0 -1.1791 -0.6437 -1.3544 H 0 0 0 0 0 0 -1.1681 1.8149 -1.1775 H 0 0 0 0 0 0 1.6337 1.5684 2.0948 H 0 0 0 0 0 0 1.6112 -0.8899 1.9311 H 0 0 0 0 0 0 2.2960 -2.4720 0.3597 H 0 0 0 0 0 0 0.8319 -4.9817 0.1984 H 0 0 0 0 0 0 1.2383 -6.6776 -1.1708 H 0 0 0 0 0 0 1.4483 -9.1209 -1.2956 H 0 0 0 0 0 0 5.0606 -8.9282 1.0768 H 0 0 0 0 0 0 4.8333 -6.4849 1.2174 H 0 0 0 0 0 0 2.7289 -11.0099 -0.8496 H 0 0 0 0 0 0 1.5945 -12.3176 2.5367 H 0 0 0 0 0 0 1.2661 -11.4912 4.9736 H 0 0 0 0 0 0 3.3531 -10.0666 5.8223 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03244324 > -0.0605053 > 8.23878e-05 > 1 > ZINC03244324-1072 $$$$ ZINC03245790 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.5207 2.8125 0.2237 C 0 0 0 0 0 0 0.3367 2.0546 0.2088 C 0 0 0 0 0 0 -0.9118 2.6985 0.1139 C 0 0 0 0 0 0 -0.9965 4.1109 0.0403 C 0 0 0 0 0 0 0.2052 4.8635 0.0403 C 0 0 0 0 0 0 1.4540 4.2146 0.1378 C 0 0 0 0 0 0 0.1642 6.3817 -0.0393 C 0 0 0 0 0 0 -1.0986 6.9374 -0.7227 C 0 0 0 0 0 0 -2.3359 6.1114 -0.4355 C 0 0 0 0 0 0 -2.2972 4.8110 -0.0844 C 0 0 0 0 0 0 -3.4241 4.0613 0.2219 N 0 0 0 0 0 0 -4.7144 4.5826 0.2395 N 0 0 0 0 0 0 -5.7154 3.8978 0.8041 C 0 0 0 0 0 0 -5.5416 2.8104 1.3546 O 0 0 0 0 0 0 -7.0586 4.5701 0.7958 C 0 0 0 0 0 0 -7.4690 5.3775 -0.2904 C 0 0 0 0 0 0 -8.7388 5.9883 -0.2850 C 0 0 0 0 0 0 -9.6186 5.8013 0.8016 C 0 0 0 0 0 0 -9.2213 4.9720 1.8726 C 0 0 0 0 0 0 -7.9528 4.3607 1.8673 C 0 0 0 0 0 0 -10.8200 6.4046 0.7764 N 0 0 0 0 0 0 -11.8441 6.8695 2.0812 S 0 0 0 0 0 0 -12.7949 7.8198 1.4872 O 0 0 0 0 0 0 -12.2888 5.6275 2.7290 O 0 0 0 0 0 0 -10.8295 7.7813 3.2282 C 0 0 0 0 0 0 -10.4742 9.1003 3.1238 C 0 0 0 0 0 0 -9.6476 9.5395 4.2019 C 0 0 0 0 0 0 -9.3882 8.5460 5.1118 C 0 0 0 0 0 0 -10.1619 7.0464 4.6625 S 0 0 0 0 0 0 2.4792 2.3191 0.2966 H 0 0 0 0 0 0 0.3851 0.9769 0.2652 H 0 0 0 0 0 0 -1.7987 2.0843 0.0854 H 0 0 0 0 0 0 2.3671 4.7918 0.1479 H 0 0 0 0 0 0 0.2076 6.7524 0.9855 H 0 0 0 0 0 0 1.0557 6.7579 -0.5423 H 0 0 0 0 0 0 -0.9614 6.9353 -1.8045 H 0 0 0 0 0 0 -1.2599 7.9742 -0.4265 H 0 0 0 0 0 0 -3.2734 6.6338 -0.5428 H 0 0 0 0 0 0 -3.3264 3.1538 0.6656 H 0 0 0 0 0 0 -4.8394 5.4936 -0.1704 H 0 0 0 0 0 0 -6.8222 5.5248 -1.1429 H 0 0 0 0 0 0 -9.0285 6.6022 -1.1256 H 0 0 0 0 0 0 -9.8844 4.7804 2.7036 H 0 0 0 0 0 0 -7.6655 3.7224 2.6916 H 0 0 0 0 0 0 -11.1005 6.8240 -0.0933 H 0 0 0 0 0 0 -10.7850 9.7482 2.3173 H 0 0 0 0 0 0 -9.2811 10.5541 4.2713 H 0 0 0 0 0 0 -8.7997 8.5983 6.0174 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC03245790 > -1.98767 > 0.000100215 > 1 > ZINC03245790-1073 $$$$ ZINC03248801 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -10.7891 8.5959 0.4962 C 0 0 0 0 0 0 -9.5266 9.0036 -0.0110 O 0 0 0 0 0 0 -9.4547 10.1973 -0.7030 C 0 0 0 0 0 0 -10.5655 11.0485 -0.9273 C 0 0 0 0 0 0 -10.4096 12.2523 -1.6397 C 0 0 0 0 0 0 -9.1455 12.6191 -2.1342 C 0 0 0 0 0 0 -8.0351 11.7827 -1.9184 C 0 0 0 0 0 0 -8.1866 10.5694 -1.2045 C 0 0 0 0 0 0 -7.1300 9.6611 -0.9346 N 0 0 0 0 0 0 -5.8281 9.7076 -1.2544 C 0 0 0 0 0 0 -5.3031 10.5561 -1.9734 O 0 0 0 0 0 0 -5.0219 8.5484 -0.7393 C 0 0 0 0 0 0 -3.9353 8.0584 -1.4946 C 0 0 0 0 0 0 -3.1626 6.9798 -1.0222 C 0 0 0 0 0 0 -3.4605 6.3725 0.2155 C 0 0 0 0 0 0 -4.5315 6.8803 0.9887 C 0 0 0 0 0 0 -5.3033 7.9595 0.5155 C 0 0 0 0 0 0 -2.6274 5.2997 0.6317 N 0 0 0 0 0 0 -2.8411 4.3532 1.5626 C 0 0 0 0 0 0 -3.8627 4.2604 2.2383 O 0 0 0 0 0 0 -1.7238 3.3292 1.7664 C 0 0 0 0 0 0 -0.3763 3.4035 0.5327 S 0 0 0 0 0 0 0.6233 2.0924 1.1448 C 0 0 0 0 0 0 1.7484 1.7282 0.5178 N 0 0 0 0 0 0 2.1372 2.1239 -0.3190 H 0 0 0 0 0 0 2.1981 0.7299 1.2798 C 0 0 0 0 0 0 1.4271 0.4603 2.3270 N 0 0 0 0 0 0 0.3818 1.3635 2.2392 N 0 0 0 0 0 0 3.3646 0.0684 0.9663 N 0 0 0 0 0 0 -11.1786 9.3129 1.2202 H 0 0 0 0 0 0 -11.5160 8.4591 -0.3056 H 0 0 0 0 0 0 -10.6796 7.6394 1.0072 H 0 0 0 0 0 0 -11.5504 10.8023 -0.5623 H 0 0 0 0 0 0 -11.2612 12.8960 -1.8064 H 0 0 0 0 0 0 -9.0239 13.5434 -2.6805 H 0 0 0 0 0 0 -7.0806 12.0972 -2.3112 H 0 0 0 0 0 0 -7.4163 8.8525 -0.4042 H 0 0 0 0 0 0 -3.6949 8.5142 -2.4453 H 0 0 0 0 0 0 -2.3404 6.6231 -1.6253 H 0 0 0 0 0 0 -4.7728 6.4658 1.9562 H 0 0 0 0 0 0 -6.1037 8.3353 1.1365 H 0 0 0 0 0 0 -1.7614 5.1818 0.1265 H 0 0 0 0 0 0 -2.1677 2.3329 1.7510 H 0 0 0 0 0 0 -1.3079 3.4762 2.7637 H 0 0 0 0 0 0 3.9421 0.2804 0.1690 H 0 0 0 0 0 0 3.6714 -0.6827 1.5687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03248801 > -42.9512 > 0.000158809 > 1 > ZINC03248801-1074 $$$$ ZINC03249916 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.7898 4.1648 1.3967 C 0 0 0 0 0 0 9.1433 3.2727 0.4913 C 0 0 0 0 0 0 7.7827 3.2216 0.6607 C 0 0 0 0 0 0 7.2705 4.2905 1.9474 S 0 0 0 0 0 0 8.9127 4.7876 2.2450 C 0 0 0 0 0 0 6.8764 2.4200 -0.1127 C 0 0 0 0 0 0 5.5265 2.4130 -0.2198 C 0 0 0 0 0 0 4.6023 3.3078 0.4240 C 0 0 0 0 0 0 4.3540 4.6203 0.1110 C 0 0 0 0 0 0 3.3499 5.2052 0.9380 C 0 0 0 0 0 0 2.8441 4.3277 1.8623 C 0 0 0 0 0 0 3.5988 2.7614 1.7460 S 0 0 0 0 0 0 4.9004 1.4041 -1.1290 C 0 0 0 0 0 0 5.5245 0.5236 -1.7234 O 0 0 0 0 0 0 3.5692 1.5515 -1.2383 O 0 0 0 0 0 0 2.7965 0.6414 -2.0126 C 0 0 0 0 0 0 1.3099 0.9829 -1.8651 C 0 0 0 0 0 0 0.4785 0.3384 -2.5015 O 0 0 0 0 0 0 1.0120 2.0005 -1.0361 N 0 0 0 0 0 0 -0.2467 2.5581 -0.6928 C 0 0 0 0 0 0 -1.4729 1.8663 -0.8315 C 0 0 0 0 0 0 -2.6820 2.4783 -0.4461 C 0 0 0 0 0 0 -2.6858 3.7905 0.0797 C 0 0 0 0 0 0 -1.4590 4.4674 0.2408 C 0 0 0 0 0 0 -0.2498 3.8567 -0.1435 C 0 0 0 0 0 0 -3.9628 4.4523 0.5070 C 0 0 0 0 0 0 -4.0009 5.2652 1.4227 O 0 0 0 0 0 0 -5.0393 4.1649 -0.2127 N 0 0 0 0 0 0 10.8600 4.3148 1.3921 H 0 0 0 0 0 0 9.6948 2.7052 -0.2444 H 0 0 0 0 0 0 9.1246 5.5051 3.0246 H 0 0 0 0 0 0 7.4052 1.6794 -0.6971 H 0 0 0 0 0 0 4.8575 5.1724 -0.6698 H 0 0 0 0 0 0 3.0411 6.2352 0.8274 H 0 0 0 0 0 0 2.0840 4.5036 2.6117 H 0 0 0 0 0 0 2.9571 -0.3851 -1.6781 H 0 0 0 0 0 0 3.0777 0.7011 -3.0652 H 0 0 0 0 0 0 1.8283 2.4522 -0.6458 H 0 0 0 0 0 0 -1.5073 0.8584 -1.2180 H 0 0 0 0 0 0 -3.6018 1.9212 -0.5439 H 0 0 0 0 0 0 -1.4486 5.4635 0.6612 H 0 0 0 0 0 0 0.6755 4.3990 -0.0162 H 0 0 0 0 0 0 -4.9607 3.5454 -1.0012 H 0 0 0 0 0 0 -5.9043 4.6181 0.0307 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03249916 > -24.3064 > 7.36025e-05 > 1 > ZINC03249916-1075 $$$$ ZINC03252521 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.5543 -3.9733 -0.7898 C 0 0 0 0 0 0 -11.3055 -3.2278 0.3761 C 0 0 0 0 0 0 -11.2844 -1.8211 0.3252 C 0 0 0 0 0 0 -11.5083 -1.1369 -0.8944 C 0 0 0 0 0 0 -11.7628 -1.9008 -2.0658 C 0 0 0 0 0 0 -11.7839 -3.3098 -2.0085 C 0 0 0 0 0 0 -11.9975 -1.2578 -3.2971 C 0 0 0 0 0 0 -11.9842 0.1452 -3.3744 C 0 0 0 0 0 0 -11.7317 0.9087 -2.2213 C 0 0 0 0 0 0 -11.4859 0.2824 -0.9787 C 0 0 0 0 0 0 -11.2033 1.1684 0.2326 C 0 0 0 0 0 0 -9.7840 1.1073 0.7158 C 0 0 0 0 0 0 -9.4166 0.7180 1.9423 N 0 0 0 0 0 0 -8.0271 0.7956 1.9727 N 0 0 0 0 0 0 -7.6533 1.2327 0.7660 C 0 0 0 0 0 0 -8.7147 1.4427 -0.0230 N 0 0 0 0 0 0 -8.6926 1.9071 -1.3575 N 0 0 0 0 0 0 -5.9998 1.5186 0.2285 S 0 0 0 0 0 0 -5.1135 0.8444 1.6771 C 0 0 0 0 0 0 -3.5900 0.8669 1.5516 C 0 0 0 0 0 0 -2.9105 0.2391 2.3582 O 0 0 0 0 0 0 -3.0834 1.5861 0.5355 N 0 0 0 0 0 0 -1.7234 1.7640 0.1338 C 0 0 0 0 0 0 -0.6525 1.6641 1.0586 C 0 0 0 0 0 0 0.6783 1.8624 0.6455 C 0 0 0 0 0 0 0.9597 2.1717 -0.6963 C 0 0 0 0 0 0 -0.0921 2.2890 -1.6237 C 0 0 0 0 0 0 -1.4299 2.0929 -1.2191 C 0 0 0 0 0 0 -2.4784 2.2336 -2.2242 C 0 0 0 0 0 0 -3.3137 2.3460 -3.0164 N 0 0 0 0 0 0 1.9662 1.7354 1.7849 Cl 0 0 0 0 0 0 -11.5705 -5.0529 -0.7491 H 0 0 0 0 0 0 -11.1294 -3.7343 1.3142 H 0 0 0 0 0 0 -11.0915 -1.2902 1.2446 H 0 0 0 0 0 0 -11.9767 -3.8893 -2.8996 H 0 0 0 0 0 0 -12.1924 -1.8381 -4.1873 H 0 0 0 0 0 0 -12.1681 0.6354 -4.3196 H 0 0 0 0 0 0 -11.7210 1.9866 -2.3001 H 0 0 0 0 0 0 -11.8725 0.8900 1.0472 H 0 0 0 0 0 0 -11.4356 2.2078 0.0004 H 0 0 0 0 0 0 -7.7200 2.0410 -1.6017 H 0 0 0 0 0 0 -9.0440 1.1547 -1.9350 H 0 0 0 0 0 0 -5.4282 -0.1872 1.8405 H 0 0 0 0 0 0 -5.3932 1.4078 2.5680 H 0 0 0 0 0 0 -3.7966 1.9649 -0.0745 H 0 0 0 0 0 0 -0.8290 1.4419 2.1006 H 0 0 0 0 0 0 1.9826 2.3234 -1.0100 H 0 0 0 0 0 0 0.1336 2.5328 -2.6526 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 3 0 0 0 M END > ZINC03252521 > 26.1185 > 6.41503e-05 > 1 > ZINC03252521-1076 $$$$ ZINC03257604 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.4532 2.7207 0.1308 C 0 0 0 0 0 0 -0.9754 2.4838 0.0574 C 0 0 0 0 0 0 -0.2787 1.2388 0.0200 C 0 0 0 0 0 0 -0.4208 -0.1781 0.0199 C 0 0 0 0 0 0 0.8002 -0.8176 -0.0501 C 0 0 0 0 0 0 2.1459 0.3273 -0.1334 S 0 0 0 0 0 0 1.0114 1.6353 -0.0441 C 0 0 0 0 0 0 1.0866 3.0185 -0.0421 N 0 0 0 0 0 0 -0.1718 3.5388 0.0130 N 0 0 0 0 0 0 2.2185 3.8691 -0.1076 C 0 0 0 0 0 0 3.4499 3.4802 0.4663 C 0 0 0 0 0 0 4.5690 4.3338 0.3943 C 0 0 0 0 0 0 4.4648 5.5820 -0.2472 C 0 0 0 0 0 0 3.2404 5.9802 -0.8142 C 0 0 0 0 0 0 2.1204 5.1282 -0.7426 C 0 0 0 0 0 0 5.5409 6.3992 -0.3156 F 0 0 0 0 0 0 1.0932 -2.2650 -0.0928 C 0 0 0 0 0 0 0.1866 -3.0739 -0.2724 O 0 0 0 0 0 0 2.3596 -2.6456 0.1071 N 0 0 0 0 0 0 2.8019 -4.0301 0.1150 C 0 0 0 0 0 0 4.3169 -4.1279 0.0838 C 0 0 0 0 0 0 5.0520 -3.4344 -0.9044 C 0 0 0 0 0 0 6.4588 -3.5183 -0.9308 C 0 0 0 0 0 0 7.1274 -4.2953 0.0345 C 0 0 0 0 0 0 6.4034 -4.9970 1.0167 C 0 0 0 0 0 0 4.9965 -4.9125 1.0414 C 0 0 0 0 0 0 8.9130 -4.4234 0.0047 S 0 0 0 0 0 0 9.4002 -3.9101 -1.2820 O 0 0 0 0 0 0 9.4586 -3.9386 1.2784 O 0 0 0 0 0 0 9.1720 -6.1024 -0.0305 N 0 0 0 0 0 0 -2.7124 3.2970 1.0190 H 0 0 0 0 0 0 -2.8033 3.2741 -0.7405 H 0 0 0 0 0 0 -3.0022 1.7803 0.1714 H 0 0 0 0 0 0 -1.3772 -0.6787 0.0635 H 0 0 0 0 0 0 3.5431 2.5358 0.9791 H 0 0 0 0 0 0 5.5094 4.0379 0.8350 H 0 0 0 0 0 0 3.1622 6.9405 -1.3017 H 0 0 0 0 0 0 1.1823 5.4412 -1.1782 H 0 0 0 0 0 0 3.0551 -1.9373 0.2784 H 0 0 0 0 0 0 2.4014 -4.5282 0.9997 H 0 0 0 0 0 0 2.3993 -4.5560 -0.7532 H 0 0 0 0 0 0 4.5388 -2.8417 -1.6488 H 0 0 0 0 0 0 7.0281 -2.9922 -1.6838 H 0 0 0 0 0 0 6.9373 -5.5909 1.7449 H 0 0 0 0 0 0 4.4450 -5.4496 1.8003 H 0 0 0 0 0 0 8.9641 -6.4420 -0.9667 H 0 0 0 0 0 0 10.1473 -6.2745 0.2032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03257604 > -24.4155 > 0.000124975 > 1 > ZINC03257604-1077 $$$$ ZINC03260156 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 13.4524 1.7166 0.2927 C 0 0 0 0 0 0 13.6135 0.5254 1.0261 C 0 0 0 0 0 0 12.4889 -0.1195 1.5754 C 0 0 0 0 0 0 11.2096 0.4355 1.3863 C 0 0 0 0 0 0 11.0214 1.6404 0.6481 C 0 0 0 0 0 0 12.1667 2.2631 0.1092 C 0 0 0 0 0 0 9.7064 2.0802 0.5359 N 0 0 0 0 0 0 8.8887 1.2407 1.1820 C 0 0 0 0 0 0 9.6514 -0.1569 1.9525 S 0 0 0 0 0 0 7.4111 1.4422 1.1996 C 0 0 0 0 0 0 6.7215 0.8019 -0.0131 C 0 0 0 0 0 0 5.1996 1.0351 -0.0189 C 0 0 0 0 0 0 4.4899 0.3917 -1.2105 C 0 0 0 0 0 0 5.0783 -0.3146 -2.0270 O 0 0 0 0 0 0 3.1855 0.6862 -1.2416 O 0 0 0 0 0 0 2.3802 0.1536 -2.2929 C 0 0 0 0 0 0 0.9292 0.6207 -2.1410 C 0 0 0 0 0 0 0.0626 0.1278 -2.8591 O 0 0 0 0 0 0 0.6935 1.5535 -1.2004 N 0 0 0 0 0 0 -0.5267 2.1763 -0.8256 C 0 0 0 0 0 0 -0.5763 2.7896 0.4461 C 0 0 0 0 0 0 -1.7488 3.4403 0.8792 C 0 0 0 0 0 0 -2.8722 3.4892 0.0345 C 0 0 0 0 0 0 -2.8349 2.8938 -1.2400 C 0 0 0 0 0 0 -1.6625 2.2414 -1.6717 C 0 0 0 0 0 0 -4.3558 4.3122 0.6068 S 0 0 0 0 0 0 -3.9936 5.5779 1.2567 O 0 0 0 0 0 0 -5.3699 4.2569 -0.4538 O 0 0 0 0 0 0 -4.9030 3.2738 1.8342 N 0 0 0 0 0 0 14.3149 2.2123 -0.1306 H 0 0 0 0 0 0 14.6015 0.1067 1.1651 H 0 0 0 0 0 0 12.5989 -1.0347 2.1381 H 0 0 0 0 0 0 12.0388 3.1749 -0.4527 H 0 0 0 0 0 0 7.2080 2.5136 1.2281 H 0 0 0 0 0 0 7.0152 1.0236 2.1254 H 0 0 0 0 0 0 6.9330 -0.2687 -0.0247 H 0 0 0 0 0 0 7.1563 1.2085 -0.9281 H 0 0 0 0 0 0 4.9901 2.1047 -0.0320 H 0 0 0 0 0 0 4.7598 0.6345 0.8943 H 0 0 0 0 0 0 2.4030 -0.9377 -2.2767 H 0 0 0 0 0 0 2.7526 0.4799 -3.2657 H 0 0 0 0 0 0 1.5115 1.7885 -0.6579 H 0 0 0 0 0 0 0.2796 2.7619 1.1048 H 0 0 0 0 0 0 -1.7991 3.9072 1.8525 H 0 0 0 0 0 0 -3.7011 2.9434 -1.8838 H 0 0 0 0 0 0 -1.6563 1.8056 -2.6600 H 0 0 0 0 0 0 -5.3131 2.4495 1.4013 H 0 0 0 0 0 0 -5.6013 3.7737 2.3799 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03260156 > -41.3927 > 0.000131853 > 1 > ZINC03260156-1078 $$$$ ZINC03269484 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.1729 7.6011 0.6860 C 0 0 0 0 0 0 -2.4655 7.0603 0.8114 C 0 0 0 0 0 0 -2.6460 5.6630 0.8231 C 0 0 0 0 0 0 -1.5453 4.7814 0.7105 C 0 0 0 0 0 0 -0.2534 5.3453 0.5829 C 0 0 0 0 0 0 -0.0653 6.7416 0.5703 C 0 0 0 0 0 0 -1.7360 3.3138 0.7365 C 0 0 0 0 0 0 -0.7779 2.4475 1.2822 C 0 0 0 0 0 0 -0.9918 1.0489 1.2734 C 0 0 0 0 0 0 -2.2030 0.5666 0.6963 C 0 0 0 0 0 0 -2.5310 -0.8125 0.6008 C 0 0 0 0 0 0 -3.7421 -1.2302 0.0195 C 0 0 0 0 0 0 -4.6446 -0.2794 -0.4809 C 0 0 0 0 0 0 -4.3236 1.0859 -0.3998 C 0 0 0 0 0 0 -3.1170 1.5262 0.1773 C 0 0 0 0 0 0 -2.8780 2.8497 0.2029 N 0 0 0 0 0 0 0.0700 0.1803 1.8705 C 0 0 0 0 0 0 -0.1130 -0.9180 2.3928 O 0 0 0 0 0 0 1.2824 0.7501 1.7731 O 0 0 0 0 0 0 2.4320 0.0951 2.2994 C 0 0 0 0 0 0 3.6597 0.9925 2.1125 C 0 0 0 0 0 0 4.7098 0.6980 2.6776 O 0 0 0 0 0 0 3.4969 2.0563 1.3039 N 0 0 0 0 0 0 4.3943 3.1009 0.9569 C 0 0 0 0 0 0 5.6226 3.3407 1.6181 C 0 0 0 0 0 0 6.4441 4.4157 1.2252 C 0 0 0 0 0 0 6.0562 5.2650 0.1642 C 0 0 0 0 0 0 4.8218 5.0372 -0.4785 C 0 0 0 0 0 0 3.9994 3.9631 -0.0878 C 0 0 0 0 0 0 6.9112 6.4244 -0.2554 C 0 0 0 0 0 0 6.4320 7.4555 -0.7110 O 0 0 0 0 0 0 8.2228 6.2435 -0.1752 N 0 0 0 0 0 0 -1.0318 8.6725 0.6754 H 0 0 0 0 0 0 -3.3206 7.7150 0.8980 H 0 0 0 0 0 0 -3.6429 5.2571 0.9201 H 0 0 0 0 0 0 0.6084 4.7039 0.4807 H 0 0 0 0 0 0 0.9289 7.1533 0.4689 H 0 0 0 0 0 0 0.1042 2.8709 1.7386 H 0 0 0 0 0 0 -1.8735 -1.5858 0.9640 H 0 0 0 0 0 0 -3.9784 -2.2844 -0.0415 H 0 0 0 0 0 0 -5.5768 -0.5942 -0.9283 H 0 0 0 0 0 0 -5.0081 1.8241 -0.7880 H 0 0 0 0 0 0 2.3038 -0.1133 3.3633 H 0 0 0 0 0 0 2.6019 -0.8540 1.7884 H 0 0 0 0 0 0 2.5807 2.0987 0.8839 H 0 0 0 0 0 0 5.9524 2.7241 2.4406 H 0 0 0 0 0 0 7.3658 4.5896 1.7605 H 0 0 0 0 0 0 4.5061 5.6934 -1.2780 H 0 0 0 0 0 0 3.0619 3.8123 -0.6029 H 0 0 0 0 0 0 8.5871 5.3607 0.1398 H 0 0 0 0 0 0 8.8210 6.9936 -0.4797 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03269484 > -55.0321 > 8.77149e-05 > 1 > ZINC03269484-1079 $$$$ ZINC03269592 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -8.4135 16.1032 -1.3355 C 0 0 0 0 0 0 -7.2734 15.5729 -0.4589 C 0 0 0 0 0 0 -7.0257 14.0715 -0.6629 C 0 0 0 0 0 0 -5.8832 13.5402 0.2148 C 0 0 0 0 0 0 -5.6340 12.0410 0.0110 C 0 0 0 0 0 0 -4.2750 11.4505 1.0599 S 0 0 0 0 0 0 -4.1057 9.7341 0.6925 C 0 0 0 0 0 0 -3.5775 9.1838 -0.5049 C 0 0 0 0 0 0 -3.5618 7.7737 -0.6103 C 0 0 0 0 0 0 -4.0022 6.9481 0.4545 C 0 0 0 0 0 0 -4.5222 7.5801 1.6220 C 0 0 0 0 0 0 -5.0101 6.9092 2.6818 N 0 0 0 0 0 0 -3.9785 5.4453 0.3013 C 0 0 0 0 0 0 -4.8312 4.7751 0.8824 O 0 0 0 0 0 0 -2.9473 4.9228 -0.3890 N 0 0 0 0 0 0 -2.7069 3.5525 -0.6939 C 0 0 0 0 0 0 -3.7733 2.6441 -0.9048 C 0 0 0 0 0 0 -3.5171 1.3046 -1.2464 C 0 0 0 0 0 0 -2.1939 0.8562 -1.3941 C 0 0 0 0 0 0 -1.1206 1.7474 -1.2020 C 0 0 0 0 0 0 -1.3675 3.1024 -0.8517 C 0 0 0 0 0 0 -0.2600 3.9672 -0.6611 C 0 0 0 0 0 0 1.0569 3.4946 -0.8226 C 0 0 0 0 0 0 1.2876 2.1529 -1.1740 C 0 0 0 0 0 0 0.2004 1.2809 -1.3618 C 0 0 0 0 0 0 -3.0938 9.9792 -1.6937 C 0 0 0 0 0 0 -3.1734 9.4981 -2.8159 O 0 0 0 0 0 0 -2.4921 11.1487 -1.5020 N 0 0 0 0 0 0 -8.1987 15.9621 -2.3953 H 0 0 0 0 0 0 -9.3538 15.5975 -1.1135 H 0 0 0 0 0 0 -8.5668 17.1703 -1.1701 H 0 0 0 0 0 0 -7.5067 15.7703 0.5885 H 0 0 0 0 0 0 -6.3629 16.1315 -0.6809 H 0 0 0 0 0 0 -6.7981 13.8833 -1.7133 H 0 0 0 0 0 0 -7.9421 13.5218 -0.4426 H 0 0 0 0 0 0 -6.1128 13.7319 1.2641 H 0 0 0 0 0 0 -4.9699 14.0948 -0.0058 H 0 0 0 0 0 0 -5.3971 11.8402 -1.0343 H 0 0 0 0 0 0 -6.5342 11.4731 0.2490 H 0 0 0 0 0 0 -3.2117 7.3308 -1.5334 H 0 0 0 0 0 0 -5.5321 7.3454 3.4273 H 0 0 0 0 0 0 -5.1699 5.9078 2.5761 H 0 0 0 0 0 0 -2.2043 5.5380 -0.6757 H 0 0 0 0 0 0 -4.8043 2.9547 -0.8194 H 0 0 0 0 0 0 -4.3379 0.6190 -1.4022 H 0 0 0 0 0 0 -2.0078 -0.1750 -1.6600 H 0 0 0 0 0 0 -0.3874 4.9997 -0.3805 H 0 0 0 0 0 0 1.8961 4.1595 -0.6746 H 0 0 0 0 0 0 2.2982 1.7897 -1.2975 H 0 0 0 0 0 0 0.3876 0.2505 -1.6296 H 0 0 0 0 0 0 -2.4281 11.5778 -0.5891 H 0 0 0 0 0 0 -2.1441 11.6356 -2.3167 H 0 0 0 0 0 0 -4.5375 8.9312 1.6868 N 0 3 0 0 0 0 -4.8926 9.4100 2.5172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 53 2 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03269592 > 30.4834 > 7.49996e-05 > 1 > ZINC03269592-1080 $$$$ ZINC03270510 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.9012 3.5940 2.7744 C 0 0 0 0 0 0 -5.6219 3.8837 1.5993 C 0 0 0 0 0 0 -5.4394 3.0940 0.4476 C 0 0 0 0 0 0 -4.5352 2.0100 0.4706 C 0 0 0 0 0 0 -3.8146 1.7210 1.6495 C 0 0 0 0 0 0 -3.9982 2.5133 2.7992 C 0 0 0 0 0 0 -4.3392 1.2251 -0.6869 N 0 0 0 0 0 0 -3.2170 1.1208 -1.4253 C 0 0 0 0 0 0 -3.3946 0.2365 -2.4164 N 0 0 0 0 0 0 -4.6943 -0.2373 -2.3031 N 0 0 0 0 0 0 -5.2211 0.3804 -1.2435 C 0 0 0 0 0 0 -6.8536 0.1235 -0.6218 S 0 0 0 0 0 0 -7.4287 -1.1252 -1.8262 C 0 0 0 0 0 0 -8.8595 -1.6187 -1.6065 C 0 0 0 0 0 0 -9.3053 -2.4936 -2.3446 O 0 0 0 0 0 0 -9.5405 -1.0578 -0.5918 N 0 0 0 0 0 0 -10.8648 -1.2988 -0.1372 C 0 0 0 0 0 0 -11.8600 -1.9350 -0.9170 C 0 0 0 0 0 0 -13.1572 -2.1234 -0.4007 C 0 0 0 0 0 0 -13.4813 -1.6833 0.9027 C 0 0 0 0 0 0 -12.4962 -1.0245 1.6672 C 0 0 0 0 0 0 -11.1989 -0.8350 1.1524 C 0 0 0 0 0 0 -14.8610 -1.8664 1.4635 C 0 0 0 0 0 0 -15.3503 -1.0780 2.2631 O 0 0 0 0 0 0 -15.4958 -2.9738 1.1026 N 0 0 0 0 0 0 -1.9527 1.8297 -1.2159 C 0 0 0 0 0 0 -1.9264 3.2061 -0.8945 C 0 0 0 0 0 0 -0.6982 3.8655 -0.6874 C 0 0 0 0 0 0 0.5117 3.1565 -0.8048 C 0 0 0 0 0 0 0.4946 1.7881 -1.1324 C 0 0 0 0 0 0 -0.7332 1.1276 -1.3385 C 0 0 0 0 0 0 1.6899 3.7906 -0.6042 F 0 0 0 0 0 0 -5.0420 4.2006 3.6580 H 0 0 0 0 0 0 -6.3156 4.7122 1.5820 H 0 0 0 0 0 0 -5.9958 3.3227 -0.4504 H 0 0 0 0 0 0 -3.1185 0.8945 1.6763 H 0 0 0 0 0 0 -3.4458 2.2919 3.7013 H 0 0 0 0 0 0 -7.3634 -0.7108 -2.8328 H 0 0 0 0 0 0 -6.7631 -1.9885 -1.7933 H 0 0 0 0 0 0 -8.9951 -0.3990 -0.0548 H 0 0 0 0 0 0 -11.6560 -2.2757 -1.9211 H 0 0 0 0 0 0 -13.9021 -2.5948 -1.0242 H 0 0 0 0 0 0 -12.7399 -0.6634 2.6568 H 0 0 0 0 0 0 -10.4634 -0.3316 1.7628 H 0 0 0 0 0 0 -15.0392 -3.6350 0.4977 H 0 0 0 0 0 0 -16.4107 -3.1398 1.4877 H 0 0 0 0 0 0 -2.8464 3.7652 -0.8103 H 0 0 0 0 0 0 -0.6790 4.9167 -0.4405 H 0 0 0 0 0 0 1.4255 1.2487 -1.2268 H 0 0 0 0 0 0 -0.7410 0.0771 -1.5939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03270510 > -8.71759 > 0.000123678 > 1 > ZINC03270510-1081 $$$$ ZINC03270919 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.3247 10.4584 1.8493 C 0 0 0 0 0 0 -8.9833 9.8112 0.4968 C 0 0 0 0 0 0 -10.2326 9.6391 -0.3808 C 0 0 0 0 0 0 -7.8992 10.5168 -0.2047 N 0 0 0 0 0 0 -8.0657 11.8165 -0.5386 C 0 0 0 0 0 0 -7.5760 12.8309 0.3113 C 0 0 0 0 0 0 -7.7408 14.1874 -0.0304 C 0 0 0 0 0 0 -8.3940 14.5381 -1.2279 C 0 0 0 0 0 0 -8.8796 13.5302 -2.0832 C 0 0 0 0 0 0 -8.7142 12.1742 -1.7399 C 0 0 0 0 0 0 -6.7365 9.8528 -0.3910 C 0 0 0 0 0 0 -6.0402 9.2899 0.6996 C 0 0 0 0 0 0 -4.8308 8.5995 0.4946 C 0 0 0 0 0 0 -4.2991 8.4537 -0.8040 C 0 0 0 0 0 0 -4.9923 9.0262 -1.8971 C 0 0 0 0 0 0 -6.2012 9.7169 -1.6883 C 0 0 0 0 0 0 -3.0678 7.7548 -0.9232 N 0 0 0 0 0 0 -2.4510 7.2564 -2.0106 C 0 0 0 0 0 0 -2.8865 7.3316 -3.1565 O 0 0 0 0 0 0 -1.1160 6.5446 -1.7712 C 0 0 0 0 0 0 -0.8963 6.3693 -0.3742 O 0 0 0 0 0 0 0.2273 5.7681 0.0507 C 0 0 0 0 0 0 1.1078 5.3552 -0.7044 O 0 0 0 0 0 0 0.2970 5.6599 1.5323 C 0 0 0 0 0 0 -0.7424 6.1234 2.3687 C 0 0 0 0 0 0 -0.5978 5.9860 3.7541 C 0 0 0 0 0 0 0.4804 5.4351 4.3291 N 0 0 0 0 0 0 3.2073 4.1403 3.5238 H 0 0 0 0 0 0 1.4740 4.9899 3.5395 C 0 0 0 0 0 0 2.5584 4.4335 4.1405 O 0 0 0 0 0 0 1.4298 5.0793 2.1409 C 0 0 0 0 0 0 -1.5843 6.4256 4.5713 O 0 0 0 0 0 0 -9.7475 11.4555 1.7233 H 0 0 0 0 0 0 -10.0563 9.8605 2.3930 H 0 0 0 0 0 0 -8.4410 10.5478 2.4807 H 0 0 0 0 0 0 -8.6381 8.7988 0.7150 H 0 0 0 0 0 0 -9.9813 9.1686 -1.3317 H 0 0 0 0 0 0 -10.9693 9.0050 0.1128 H 0 0 0 0 0 0 -10.7155 10.5932 -0.5918 H 0 0 0 0 0 0 -7.0726 12.5657 1.2290 H 0 0 0 0 0 0 -7.3642 14.9573 0.6267 H 0 0 0 0 0 0 -8.5200 15.5786 -1.4911 H 0 0 0 0 0 0 -9.3781 13.7950 -3.0040 H 0 0 0 0 0 0 -9.0844 11.4052 -2.4014 H 0 0 0 0 0 0 -6.4283 9.3928 1.7016 H 0 0 0 0 0 0 -4.3203 8.1818 1.3498 H 0 0 0 0 0 0 -4.6186 8.9581 -2.9070 H 0 0 0 0 0 0 -6.7185 10.1446 -2.5341 H 0 0 0 0 0 0 -2.5852 7.5532 -0.0610 H 0 0 0 0 0 0 -0.3167 7.1410 -2.2152 H 0 0 0 0 0 0 -1.1343 5.5788 -2.2797 H 0 0 0 0 0 0 -1.6396 6.5737 1.9735 H 0 0 0 0 0 0 2.2421 4.7142 1.5282 H 0 0 0 0 0 0 -1.3228 6.2511 5.4625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 31 2 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 26 2 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03270919 > -90.1471 > 6.94723e-05 > 1 > ZINC03270919-1082 $$$$ ZINC03270919 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.3247 10.4584 1.8493 C 0 0 0 0 0 0 -8.9833 9.8112 0.4968 C 0 0 0 0 0 0 -10.2326 9.6391 -0.3808 C 0 0 0 0 0 0 -7.8992 10.5168 -0.2047 N 0 0 0 0 0 0 -8.0657 11.8165 -0.5386 C 0 0 0 0 0 0 -7.5760 12.8309 0.3113 C 0 0 0 0 0 0 -7.7408 14.1874 -0.0304 C 0 0 0 0 0 0 -8.3940 14.5381 -1.2279 C 0 0 0 0 0 0 -8.8796 13.5302 -2.0832 C 0 0 0 0 0 0 -8.7142 12.1742 -1.7399 C 0 0 0 0 0 0 -6.7365 9.8528 -0.3910 C 0 0 0 0 0 0 -6.0402 9.2899 0.6996 C 0 0 0 0 0 0 -4.8308 8.5995 0.4946 C 0 0 0 0 0 0 -4.2991 8.4537 -0.8040 C 0 0 0 0 0 0 -4.9923 9.0262 -1.8971 C 0 0 0 0 0 0 -6.2012 9.7169 -1.6883 C 0 0 0 0 0 0 -3.0678 7.7548 -0.9232 N 0 0 0 0 0 0 -2.4510 7.2564 -2.0106 C 0 0 0 0 0 0 -2.8865 7.3316 -3.1565 O 0 0 0 0 0 0 -1.1160 6.5446 -1.7712 C 0 0 0 0 0 0 -0.8963 6.3693 -0.3742 O 0 0 0 0 0 0 0.2273 5.7681 0.0507 C 0 0 0 0 0 0 1.1078 5.3552 -0.7044 O 0 0 0 0 0 0 0.2970 5.6599 1.5323 C 0 0 0 0 0 0 -0.7424 6.1234 2.3687 C 0 0 0 0 0 0 -0.5978 5.9860 3.7541 C 0 0 0 0 0 0 0.4804 5.4351 4.3291 N 0 0 0 0 0 0 3.2073 4.1403 3.5238 H 0 0 0 0 0 0 1.4740 4.9899 3.5395 C 0 0 0 0 0 0 2.5584 4.4335 4.1405 O 0 0 0 0 0 0 1.4298 5.0793 2.1409 C 0 0 0 0 0 0 -1.5843 6.4256 4.5713 O 0 0 0 0 0 0 -9.7475 11.4555 1.7233 H 0 0 0 0 0 0 -10.0563 9.8605 2.3930 H 0 0 0 0 0 0 -8.4410 10.5478 2.4807 H 0 0 0 0 0 0 -8.6381 8.7988 0.7150 H 0 0 0 0 0 0 -9.9813 9.1686 -1.3317 H 0 0 0 0 0 0 -10.9693 9.0050 0.1128 H 0 0 0 0 0 0 -10.7155 10.5932 -0.5918 H 0 0 0 0 0 0 -7.0726 12.5657 1.2290 H 0 0 0 0 0 0 -7.3642 14.9573 0.6267 H 0 0 0 0 0 0 -8.5200 15.5786 -1.4911 H 0 0 0 0 0 0 -9.3781 13.7950 -3.0040 H 0 0 0 0 0 0 -9.0844 11.4052 -2.4014 H 0 0 0 0 0 0 -6.4283 9.3928 1.7016 H 0 0 0 0 0 0 -4.3203 8.1818 1.3498 H 0 0 0 0 0 0 -4.6186 8.9581 -2.9070 H 0 0 0 0 0 0 -6.7185 10.1446 -2.5341 H 0 0 0 0 0 0 -2.5852 7.5532 -0.0610 H 0 0 0 0 0 0 -0.3167 7.1410 -2.2152 H 0 0 0 0 0 0 -1.1343 5.5788 -2.2797 H 0 0 0 0 0 0 -1.6396 6.5737 1.9735 H 0 0 0 0 0 0 2.2421 4.7142 1.5282 H 0 0 0 0 0 0 -1.3228 6.2511 5.4625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 31 2 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 26 2 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03270919 > -90.1471 > 6.94723e-05 > 1 > ZINC03270919-1083 $$$$ ZINC03270977 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.8948 5.8735 0.6194 C 0 0 0 0 0 0 -6.6106 4.5664 0.2733 C 0 0 0 0 0 0 -5.6321 3.5430 0.1778 O 0 0 0 0 0 0 -6.0396 2.2693 -0.1696 C 0 0 0 0 0 0 -7.3906 1.8986 -0.3821 C 0 0 0 0 0 0 -7.7191 0.5753 -0.7324 C 0 0 0 0 0 0 -6.7053 -0.3897 -0.8713 C 0 0 0 0 0 0 -5.3603 -0.0335 -0.6620 C 0 0 0 0 0 0 -5.0250 1.2969 -0.3152 C 0 0 0 0 0 0 -3.7049 1.7569 -0.0763 N 0 0 0 0 0 0 -2.5132 1.1736 -0.2916 C 0 0 0 0 0 0 -2.3716 0.0165 -0.6883 O 0 0 0 0 0 0 -1.3122 1.9875 0.0371 C 0 0 0 0 0 0 0.0035 1.6451 0.2628 C 0 0 0 0 0 0 0.8534 2.7846 0.5567 C 0 0 0 0 0 0 0.1573 3.9799 0.4746 C 0 0 0 0 0 0 -1.5271 3.7171 0.1103 S 0 0 0 0 0 0 0.6185 5.2891 0.6580 N 0 0 0 0 0 0 0.3047 6.3350 -0.1265 C 0 0 0 0 0 0 -0.9260 7.0047 0.0306 C 0 0 0 0 0 0 -1.2426 8.1048 -0.7872 C 0 0 0 0 0 0 -0.3232 8.5425 -1.7583 C 0 0 0 0 0 0 0.9138 7.8851 -1.9074 C 0 0 0 0 0 0 1.2422 6.7760 -1.0880 C 0 0 0 0 0 0 2.4339 6.0846 -1.1666 O 0 0 0 0 0 0 3.4054 6.5165 -2.1050 C 0 0 0 0 0 0 2.3205 2.7350 0.9078 C 0 0 0 0 0 0 3.0985 3.6718 0.7501 O 0 0 0 0 0 0 2.7345 1.6152 1.4895 N 0 0 0 0 0 0 0.4795 0.3128 0.2258 N 0 0 0 0 0 0 -5.3649 5.7891 1.5684 H 0 0 0 0 0 0 -5.1665 6.1350 -0.1487 H 0 0 0 0 0 0 -6.6041 6.6968 0.7034 H 0 0 0 0 0 0 -7.1418 4.6777 -0.6734 H 0 0 0 0 0 0 -7.3383 4.3273 1.0504 H 0 0 0 0 0 0 -8.1950 2.6103 -0.2811 H 0 0 0 0 0 0 -8.7514 0.2993 -0.8928 H 0 0 0 0 0 0 -6.9566 -1.4064 -1.1370 H 0 0 0 0 0 0 -4.6071 -0.7987 -0.7693 H 0 0 0 0 0 0 -3.6745 2.7124 0.2484 H 0 0 0 0 0 0 1.6356 5.2123 0.6898 H 0 0 0 0 0 0 -1.6269 6.6755 0.7831 H 0 0 0 0 0 0 -2.1877 8.6130 -0.6651 H 0 0 0 0 0 0 -0.5635 9.3880 -2.3865 H 0 0 0 0 0 0 1.5965 8.2522 -2.6573 H 0 0 0 0 0 0 3.0314 6.4448 -3.1271 H 0 0 0 0 0 0 3.7251 7.5401 -1.9055 H 0 0 0 0 0 0 4.2839 5.8759 -2.0294 H 0 0 0 0 0 0 2.0573 0.8634 1.5737 H 0 0 0 0 0 0 3.6902 1.5332 1.7911 H 0 0 0 0 0 0 1.2870 0.1743 -0.3677 H 0 0 0 0 0 0 -0.2609 -0.3323 -0.0476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03270977 > 50.5277 > 0.000146889 > 1 > ZINC03270977-1084 $$$$ ZINC03277403 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.3424 -2.3232 -5.8042 C 0 0 0 0 0 0 0.8711 -1.2125 -5.0941 O 0 0 0 0 0 0 0.6005 -1.1164 -3.7472 C 0 0 0 0 0 0 1.1213 0.0033 -3.0700 C 0 0 0 0 0 0 0.8884 0.1888 -1.6940 C 0 0 0 0 0 0 0.1205 -0.7462 -0.9717 C 0 0 0 0 0 0 -0.3855 -1.8817 -1.6385 C 0 0 0 0 0 0 -0.1550 -2.0644 -3.0150 C 0 0 0 0 0 0 -0.1063 -0.5373 0.3367 N 0 0 0 0 0 0 -1.5047 -0.9217 1.2689 S 0 0 0 0 0 0 -1.5510 -2.3885 1.3539 O 0 0 0 0 0 0 -1.3890 -0.0840 2.4709 O 0 0 0 0 0 0 -2.8584 -0.3217 0.2584 C 0 0 0 0 0 0 -3.2177 1.0381 0.3178 C 0 0 0 0 0 0 -4.2570 1.5205 -0.5023 C 0 0 0 0 0 0 -4.9304 0.6426 -1.3770 C 0 0 0 0 0 0 -4.5792 -0.7284 -1.4278 C 0 0 0 0 0 0 -3.5346 -1.2036 -0.6053 C 0 0 0 0 0 0 -5.2562 -1.6721 -2.3766 C 0 0 0 0 0 0 -4.6477 -2.6118 -2.8890 O 0 0 0 0 0 0 -6.5622 -1.4659 -2.5785 N 0 0 0 0 0 0 -7.2887 -2.3061 -3.4153 N 0 0 0 0 0 0 -8.6634 -2.2240 -3.5709 C 0 0 0 0 0 0 -9.4359 -1.3227 -2.9348 C 0 0 0 0 0 0 -9.2393 -3.2527 -4.4576 C 0 0 0 0 0 0 -8.5956 -3.5986 -5.6680 C 0 0 0 0 0 0 -9.1486 -4.5725 -6.5232 C 0 0 0 0 0 0 -10.3569 -5.2112 -6.1796 C 0 0 0 0 0 0 -11.0092 -4.8685 -4.9784 C 0 0 0 0 0 0 -10.4545 -3.8932 -4.1259 C 0 0 0 0 0 0 -10.9292 -6.2163 -7.0616 C 0 0 0 0 0 0 -11.3845 -7.0154 -7.7631 N 0 0 0 0 0 0 0.7342 -3.2655 -5.4190 H 0 0 0 0 0 0 -0.7476 -2.3408 -5.7635 H 0 0 0 0 0 0 0.6315 -2.2507 -6.8526 H 0 0 0 0 0 0 1.7044 0.7294 -3.6171 H 0 0 0 0 0 0 1.2970 1.0620 -1.2071 H 0 0 0 0 0 0 -0.9495 -2.6314 -1.1037 H 0 0 0 0 0 0 -0.5690 -2.9444 -3.4827 H 0 0 0 0 0 0 0.4662 0.1587 0.7842 H 0 0 0 0 0 0 -2.6878 1.7010 0.9868 H 0 0 0 0 0 0 -4.5283 2.5663 -0.4679 H 0 0 0 0 0 0 -5.7057 1.0366 -2.0190 H 0 0 0 0 0 0 -3.2414 -2.2436 -0.6401 H 0 0 0 0 0 0 -7.0790 -0.7324 -2.1207 H 0 0 0 0 0 0 -6.7655 -3.0858 -3.8035 H 0 0 0 0 0 0 -10.5066 -1.3092 -3.0805 H 0 0 0 0 0 0 -9.0336 -0.5804 -2.2637 H 0 0 0 0 0 0 -7.6771 -3.1072 -5.9554 H 0 0 0 0 0 0 -8.6446 -4.8246 -7.4458 H 0 0 0 0 0 0 -11.9365 -5.3533 -4.7068 H 0 0 0 0 0 0 -10.9631 -3.6478 -3.2049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 3 0 0 0 M END > ZINC03277403 > -11.1744 > 7.23146e-05 > 1 > ZINC03277403-1085 $$$$ ZINC03282802 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.9512 8.4451 0.5875 C 0 0 0 0 0 0 0.1454 7.7308 0.2698 C 0 0 0 0 0 0 0.0999 6.2649 0.1126 C 0 0 0 0 0 0 1.1529 5.4587 0.6019 C 0 0 0 0 0 0 1.1103 4.0577 0.4643 C 0 0 0 0 0 0 0.0090 3.4423 -0.1624 C 0 0 0 0 0 0 -0.0400 2.0402 -0.3043 C 0 0 0 0 0 0 -1.1452 1.4324 -0.9316 C 0 0 0 0 0 0 -2.2036 2.2240 -1.4182 C 0 0 0 0 0 0 -2.1594 3.6250 -1.2783 C 0 0 0 0 0 0 -1.0553 4.2387 -0.6507 C 0 0 0 0 0 0 -1.0055 5.6406 -0.5079 C 0 0 0 0 0 0 1.3846 8.2958 0.0132 N 0 0 0 0 0 0 1.6275 9.6641 0.0628 N 0 0 0 0 0 0 2.8242 10.1565 -0.2765 C 0 0 0 0 0 0 3.7435 9.4403 -0.6733 O 0 0 0 0 0 0 2.9599 11.6515 -0.2199 C 0 0 0 0 0 0 2.2939 12.4123 0.7689 C 0 0 0 0 0 0 2.4457 13.8125 0.8135 C 0 0 0 0 0 0 3.2651 14.4742 -0.1247 C 0 0 0 0 0 0 3.9533 13.7126 -1.0937 C 0 0 0 0 0 0 3.8026 12.3132 -1.1383 C 0 0 0 0 0 0 3.3819 15.8119 -0.0564 N 0 0 0 0 0 0 3.7771 16.9454 -1.2918 S 0 0 0 0 0 0 3.3658 18.2472 -0.7476 O 0 0 0 0 0 0 5.1666 16.6712 -1.6844 O 0 0 0 0 0 0 2.7109 16.5878 -2.6745 C 0 0 0 0 0 0 1.4072 16.9846 -2.8158 C 0 0 0 0 0 0 0.8191 16.5345 -4.0365 C 0 0 0 0 0 0 1.6872 15.8025 -4.8065 C 0 0 0 0 0 0 3.2522 15.6555 -4.0459 S 0 0 0 0 0 0 -0.9400 9.5192 0.6822 H 0 0 0 0 0 0 -1.8977 7.9553 0.7661 H 0 0 0 0 0 0 1.9982 5.9110 1.0999 H 0 0 0 0 0 0 1.9247 3.4596 0.8459 H 0 0 0 0 0 0 0.7677 1.4259 0.0660 H 0 0 0 0 0 0 -1.1802 0.3580 -1.0396 H 0 0 0 0 0 0 -3.0504 1.7565 -1.8996 H 0 0 0 0 0 0 -2.9754 4.2243 -1.6548 H 0 0 0 0 0 0 -1.8162 6.2431 -0.8896 H 0 0 0 0 0 0 2.1530 7.7316 -0.3389 H 0 0 0 0 0 0 0.8526 10.2472 0.3336 H 0 0 0 0 0 0 1.6729 11.9302 1.5097 H 0 0 0 0 0 0 1.9247 14.3718 1.5772 H 0 0 0 0 0 0 4.6155 14.1845 -1.8050 H 0 0 0 0 0 0 4.3419 11.7427 -1.8821 H 0 0 0 0 0 0 3.0117 16.2596 0.7642 H 0 0 0 0 0 0 0.8737 17.5786 -2.0881 H 0 0 0 0 0 0 -0.2033 16.7631 -4.3028 H 0 0 0 0 0 0 1.5120 15.3461 -5.7710 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 M END > ZINC03282802 > -4.68025 > 8.03039e-05 > 1 > ZINC03282802-1086 $$$$ ZINC03284643 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.8626 0.6773 -0.5236 C 0 0 0 0 0 0 0.3731 1.2850 -1.6955 C 0 0 0 0 0 0 0.9508 2.4818 -2.1621 C 0 0 0 0 0 0 2.0231 3.0716 -1.4645 C 0 0 0 0 0 0 2.5099 2.4628 -0.2864 C 0 0 0 0 0 0 1.9294 1.2677 0.1812 C 0 0 0 0 0 0 2.7031 4.5870 -2.0798 S 0 0 0 0 0 0 4.3838 4.5240 -1.5231 C 0 0 0 0 0 0 5.3325 3.8164 -2.2857 C 0 0 0 0 0 0 6.6732 3.7549 -1.8618 C 0 0 0 0 0 0 7.0652 4.4080 -0.6778 C 0 0 0 0 0 0 6.1196 5.1205 0.0855 C 0 0 0 0 0 0 4.7672 5.1784 -0.3292 C 0 0 0 0 0 0 3.7536 5.8795 0.3748 N 0 0 0 0 0 0 3.7063 6.2837 1.6547 C 0 0 0 0 0 0 4.6394 6.1936 2.4485 O 0 0 0 0 0 0 2.3882 6.9313 2.1064 C 0 0 0 0 0 0 1.2772 6.4054 1.3768 O 0 0 0 0 0 0 0.7699 5.1868 1.6752 C 0 0 0 0 0 0 1.1785 4.4900 2.6034 O 0 0 0 0 0 0 -0.3191 4.7700 0.7467 C 0 0 0 0 0 0 -0.7204 5.5719 -0.3482 C 0 0 0 0 0 0 -1.7252 5.1284 -1.2299 C 0 0 0 0 0 0 -2.3395 3.8733 -1.0421 C 0 0 0 0 0 0 -1.9643 3.0830 0.0685 C 0 0 0 0 0 0 -0.9593 3.5274 0.9489 C 0 0 0 0 0 0 -3.3444 3.4863 -1.9674 N 0 0 0 0 0 0 -3.6980 2.2395 -2.3411 C 0 0 0 0 0 0 -3.1609 1.2193 -1.9133 O 0 0 0 0 0 0 -4.8277 2.0843 -3.3612 C 0 0 0 0 0 0 -5.1697 3.3230 -4.0725 C 0 0 0 0 0 0 -5.4338 4.3046 -4.6246 N 0 0 0 0 0 0 0.4107 -0.2349 -0.1609 H 0 0 0 0 0 0 -0.4583 0.8426 -2.2258 H 0 0 0 0 0 0 0.5631 2.9518 -3.0535 H 0 0 0 0 0 0 3.3162 2.9016 0.2809 H 0 0 0 0 0 0 2.2987 0.8087 1.0869 H 0 0 0 0 0 0 5.0295 3.3181 -3.1949 H 0 0 0 0 0 0 7.4005 3.2096 -2.4461 H 0 0 0 0 0 0 8.0950 4.3661 -0.3527 H 0 0 0 0 0 0 6.4565 5.6188 0.9821 H 0 0 0 0 0 0 2.8890 5.9825 -0.1391 H 0 0 0 0 0 0 2.4502 8.0034 1.9208 H 0 0 0 0 0 0 2.2546 6.8065 3.1829 H 0 0 0 0 0 0 -0.2557 6.5289 -0.5349 H 0 0 0 0 0 0 -2.0034 5.7567 -2.0638 H 0 0 0 0 0 0 -2.4265 2.1250 0.2566 H 0 0 0 0 0 0 -0.6691 2.8954 1.7766 H 0 0 0 0 0 0 -3.7895 4.2504 -2.4556 H 0 0 0 0 0 0 -4.5453 1.3372 -4.1026 H 0 0 0 0 0 0 -5.7219 1.7233 -2.8543 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 3 0 0 0 M END > ZINC03284643 > -13.5071 > 0.00014695 > 1 > ZINC03284643-1087 $$$$ ZINC03288165 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.8714 -3.8781 -4.4916 C 0 0 0 0 0 0 1.9052 -2.8364 -4.4912 O 0 0 0 0 0 0 1.0374 -2.7414 -5.5617 C 0 0 0 0 0 0 0.9719 -3.7141 -6.5930 C 0 0 0 0 0 0 0.0804 -3.5615 -7.6718 C 0 0 0 0 0 0 -0.7575 -2.4353 -7.7405 C 0 0 0 0 0 0 -0.7055 -1.4656 -6.7233 C 0 0 0 0 0 0 0.1784 -1.6138 -5.6325 C 0 0 0 0 0 0 0.1833 -0.5752 -4.6018 C 0 0 0 0 0 0 0.2966 0.7335 -4.8755 N 0 0 0 0 0 0 0.2539 1.4049 -3.6579 N 0 0 0 0 0 0 0.1039 0.4618 -2.7257 C 0 0 0 0 0 0 0.0458 -0.7567 -3.2759 N 0 0 0 0 0 0 -0.1278 -1.9797 -2.5877 N 0 0 0 0 0 0 -0.0126 0.7276 -0.9858 S 0 0 0 0 0 0 0.2382 2.5374 -0.9624 C 0 0 0 0 0 0 0.2028 3.1687 0.4295 C 0 0 0 0 0 0 0.6429 4.3055 0.5786 O 0 0 0 0 0 0 -0.3157 2.4159 1.4157 N 0 0 0 0 0 0 -0.4873 2.7111 2.7959 C 0 0 0 0 0 0 -0.4760 4.0240 3.3265 C 0 0 0 0 0 0 -0.6745 4.2348 4.7047 C 0 0 0 0 0 0 -0.8892 3.1416 5.5645 C 0 0 0 0 0 0 -0.9041 1.8300 5.0464 C 0 0 0 0 0 0 -0.7141 1.6229 3.6661 C 0 0 0 0 0 0 -1.1199 0.7479 5.8612 O 0 0 0 0 0 0 -0.2755 0.5713 6.9276 C 0 0 0 0 0 0 1.1225 0.4867 6.7476 C 0 0 0 0 0 0 1.9692 0.2986 7.8577 C 0 0 0 0 0 0 1.4216 0.1884 9.1508 C 0 0 0 0 0 0 0.0268 0.2643 9.3326 C 0 0 0 0 0 0 -0.8192 0.4531 8.2220 C 0 0 0 0 0 0 3.5174 -3.7691 -3.6205 H 0 0 0 0 0 0 2.3995 -4.8596 -4.4297 H 0 0 0 0 0 0 3.5059 -3.8355 -5.3781 H 0 0 0 0 0 0 1.5990 -4.5922 -6.5844 H 0 0 0 0 0 0 0.0432 -4.3089 -8.4514 H 0 0 0 0 0 0 -1.4380 -2.3132 -8.5712 H 0 0 0 0 0 0 -1.3472 -0.5972 -6.7764 H 0 0 0 0 0 0 0.5444 -2.6241 -2.9850 H 0 0 0 0 0 0 0.1421 -1.8131 -1.6283 H 0 0 0 0 0 0 1.1999 2.7704 -1.4214 H 0 0 0 0 0 0 -0.5293 3.0170 -1.5708 H 0 0 0 0 0 0 -0.5632 1.4820 1.1222 H 0 0 0 0 0 0 -0.3261 4.8873 2.6953 H 0 0 0 0 0 0 -0.6643 5.2395 5.1011 H 0 0 0 0 0 0 -1.0419 3.3080 6.6211 H 0 0 0 0 0 0 -0.7372 0.6122 3.2862 H 0 0 0 0 0 0 1.5455 0.5700 5.7571 H 0 0 0 0 0 0 3.0385 0.2388 7.7160 H 0 0 0 0 0 0 2.0709 0.0439 10.0024 H 0 0 0 0 0 0 -0.3951 0.1770 10.3233 H 0 0 0 0 0 0 -1.8889 0.5096 8.3604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03288165 > 33.1947 > 0.000139542 > 1 > ZINC03288165-1088 $$$$ ZINC03288693 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.8779 7.4423 0.3764 C 0 0 0 0 0 0 3.4711 6.1066 0.1307 C 0 0 0 0 0 0 2.1098 5.7937 -0.0937 C 0 0 0 0 0 0 1.1852 6.8539 -0.0620 C 0 0 0 0 0 0 1.5802 8.1717 0.1747 C 0 0 0 0 0 0 2.9318 8.4939 0.3998 C 0 0 0 0 0 0 0.3815 9.1005 0.1340 C 0 0 0 0 0 0 -0.6809 8.1268 -0.2096 N 0 0 0 0 0 0 -0.2502 6.8548 -0.2464 C 0 0 0 0 0 0 -0.6627 4.8642 -0.3677 H 0 0 0 0 0 0 -2.0160 8.5637 -0.1219 N 0 0 0 0 0 0 -2.6078 8.5713 1.0851 C 0 0 0 0 0 0 -2.0458 8.1283 2.0848 O 0 0 0 0 0 0 -4.0234 9.1524 1.1638 C 0 0 0 0 0 0 -4.5711 9.2486 2.6030 C 0 0 0 0 0 0 -5.9863 9.8509 2.6651 C 0 0 0 0 0 0 -6.5340 9.9471 4.1043 C 0 0 0 0 0 0 -7.9496 10.5283 4.1831 C 0 0 0 0 0 0 -8.5114 10.9719 3.1835 O 0 0 0 0 0 0 -8.5416 10.5353 5.3900 N 0 0 0 0 0 0 -9.8766 10.9723 5.4777 N 0 0 0 0 0 0 -10.9391 9.9990 5.1333 C 0 0 0 0 0 0 -12.1377 10.9279 5.0934 C 0 0 0 0 0 0 -13.4893 10.6062 4.8675 C 0 0 0 0 0 0 -14.4352 11.6579 4.8914 C 0 0 0 0 0 0 -14.0282 12.9934 5.1381 C 0 0 0 0 0 0 -12.6670 13.3060 5.3630 C 0 0 0 0 0 0 -11.7425 12.2456 5.3309 C 0 0 0 0 0 0 -10.3071 12.2443 5.5154 C 0 0 0 0 0 0 -9.8944 14.2348 5.6383 H 0 0 0 0 0 0 4.9244 7.6584 0.5459 H 0 0 0 0 0 0 4.2141 5.3198 0.1162 H 0 0 0 0 0 0 1.8034 4.7741 -0.2803 H 0 0 0 0 0 0 3.2478 9.5120 0.5848 H 0 0 0 0 0 0 0.2163 9.5652 1.1078 H 0 0 0 0 0 0 0.4977 9.8679 -0.6326 H 0 0 0 0 0 0 -2.3549 8.9166 -1.0077 H 0 0 0 0 0 0 -4.0168 10.1440 0.7095 H 0 0 0 0 0 0 -4.6861 8.5319 0.5595 H 0 0 0 0 0 0 -4.5798 8.2551 3.0551 H 0 0 0 0 0 0 -3.8928 9.8515 3.2095 H 0 0 0 0 0 0 -5.9777 10.8445 2.2131 H 0 0 0 0 0 0 -6.6647 9.2481 2.0586 H 0 0 0 0 0 0 -6.5406 8.9555 4.5585 H 0 0 0 0 0 0 -5.8713 10.5676 4.7086 H 0 0 0 0 0 0 -8.2029 10.1819 6.2757 H 0 0 0 0 0 0 -10.7739 9.5350 4.1592 H 0 0 0 0 0 0 -11.0554 9.2310 5.8993 H 0 0 0 0 0 0 -13.8054 9.5883 4.6816 H 0 0 0 0 0 0 -15.4817 11.4421 4.7214 H 0 0 0 0 0 0 -14.7712 13.7804 5.1529 H 0 0 0 0 0 0 -12.3604 14.3254 5.5503 H 0 0 0 0 0 0 -1.0480 5.7956 -0.3902 N 0 3 0 0 0 0 -2.0463 5.9257 -0.3767 H 0 0 0 0 0 0 -9.5092 13.3033 5.6601 N 0 3 0 0 0 0 -8.5109 13.1731 5.6466 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 53 2 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 55 2 0 0 0 30 55 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03288693 > 62.3842 > 8.96046e-05 > 1 > ZINC03288693-1089 $$$$ ZINC03289743 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.9688 -5.3604 -6.9777 C 0 0 0 0 0 0 -0.5091 -4.5780 -5.7327 C 0 0 0 0 0 0 -0.9297 -5.1443 -4.3424 C 0 0 0 0 0 0 -0.3550 -6.5691 -4.1822 C 0 0 0 0 0 0 -2.4716 -5.1995 -4.2649 C 0 0 0 0 0 0 -0.4089 -4.2690 -3.1808 C 0 0 0 0 0 0 -0.7016 -4.6378 -1.8446 C 0 0 0 0 0 0 -0.2483 -3.8663 -0.7577 C 0 0 0 0 0 0 0.5064 -2.7020 -0.9817 C 0 0 0 0 0 0 0.8156 -2.3239 -2.3030 C 0 0 0 0 0 0 0.3613 -3.0960 -3.3898 C 0 0 0 0 0 0 0.9421 -1.9652 0.0898 O 0 0 0 0 0 0 0.5822 -0.6430 0.1454 C 0 0 0 0 0 0 -0.7700 -0.2479 0.0776 C 0 0 0 0 0 0 -1.1171 1.1152 0.1439 C 0 0 0 0 0 0 -0.1116 2.1034 0.2793 C 0 0 0 0 0 0 1.2380 1.6986 0.3648 C 0 0 0 0 0 0 1.5824 0.3350 0.2970 C 0 0 0 0 0 0 -0.3760 3.4974 0.3705 N 0 0 0 0 0 0 -1.4935 4.1847 0.0694 C 0 0 0 0 0 0 -2.5163 3.6842 -0.3904 O 0 0 0 0 0 0 -1.4468 5.6966 0.2820 C 0 0 0 0 0 0 -0.3661 6.2352 1.6444 S 0 0 0 0 0 0 -0.5751 8.0294 1.5245 C 0 0 0 0 0 0 0.1620 8.6743 2.5186 N 0 0 0 0 0 0 0.6972 8.1281 3.1722 H 0 0 0 0 0 0 0.2057 10.0127 2.6744 C 0 0 0 0 0 0 0.8772 10.5184 3.5699 O 0 0 0 0 0 0 -0.5941 10.7661 1.7079 C 0 0 0 0 0 0 -1.2944 10.1000 0.7617 C 0 0 0 0 0 0 -1.2799 8.7092 0.6728 N 0 0 0 0 0 0 -2.0847 10.6824 -0.2043 N 0 0 0 0 0 0 -0.5737 -6.3752 -6.9969 H 0 0 0 0 0 0 -2.0540 -5.4136 -7.0545 H 0 0 0 0 0 0 -0.6132 -4.8669 -7.8823 H 0 0 0 0 0 0 -0.8868 -3.5595 -5.8347 H 0 0 0 0 0 0 0.5788 -4.5098 -5.7786 H 0 0 0 0 0 0 -0.6203 -7.0153 -3.2244 H 0 0 0 0 0 0 -0.7259 -7.2507 -4.9462 H 0 0 0 0 0 0 0.7337 -6.5616 -4.2448 H 0 0 0 0 0 0 -2.9056 -4.2066 -4.3872 H 0 0 0 0 0 0 -2.8993 -5.8446 -5.0311 H 0 0 0 0 0 0 -2.8228 -5.5902 -3.3105 H 0 0 0 0 0 0 -1.2817 -5.5238 -1.6363 H 0 0 0 0 0 0 -0.4823 -4.1664 0.2531 H 0 0 0 0 0 0 1.4010 -1.4346 -2.4846 H 0 0 0 0 0 0 0.6247 -2.7549 -4.3780 H 0 0 0 0 0 0 -1.5455 -0.9925 -0.0266 H 0 0 0 0 0 0 -2.1643 1.3727 0.0965 H 0 0 0 0 0 0 2.0256 2.4288 0.4788 H 0 0 0 0 0 0 2.6176 0.0337 0.3603 H 0 0 0 0 0 0 0.3907 4.0668 0.6925 H 0 0 0 0 0 0 -1.1179 6.1656 -0.6457 H 0 0 0 0 0 0 -2.4584 6.0560 0.4751 H 0 0 0 0 0 0 -0.6123 11.8442 1.7670 H 0 0 0 0 0 0 -2.2375 11.6795 -0.2575 H 0 0 0 0 0 0 -2.6109 10.1191 -0.8570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 31 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03289743 > -26.321 > 8.88358e-05 > 1 > ZINC03289743-1090 $$$$ ZINC03293077 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.2828 12.6617 -1.9370 C 0 0 0 0 0 0 -3.9121 11.5963 -2.7776 C 0 0 0 0 0 0 -3.8891 10.2796 -2.2786 C 0 0 0 0 0 0 -4.2339 10.0075 -0.9348 C 0 0 0 0 0 0 -4.6028 11.0885 -0.1024 C 0 0 0 0 0 0 -4.6299 12.4062 -0.5979 C 0 0 0 0 0 0 -4.2042 8.6294 -0.4064 C 0 0 0 0 0 0 -3.1196 7.7086 -0.4702 C 0 0 0 0 0 0 -3.5245 6.5814 0.1849 C 0 0 0 0 0 0 -4.7958 6.7336 0.6489 O 0 0 0 0 0 0 -5.2114 7.9881 0.2803 C 0 0 0 0 0 0 -6.5737 8.3486 0.6744 C 0 0 0 0 0 0 -7.1539 7.7665 1.8249 C 0 0 0 0 0 0 -8.4666 8.0951 2.2141 C 0 0 0 0 0 0 -9.2199 9.0065 1.4522 C 0 0 0 0 0 0 -8.6599 9.5828 0.2977 C 0 0 0 0 0 0 -7.3475 9.2519 -0.0905 C 0 0 0 0 0 0 -2.7773 5.4601 0.3624 N 0 0 0 0 0 0 -3.1022 4.3604 1.0596 C 0 0 0 0 0 0 -4.1612 4.2218 1.6643 O 0 0 0 0 0 0 -2.0677 3.2348 1.0886 C 0 0 0 0 0 0 -0.4989 3.6216 0.2322 S 0 0 0 0 0 0 0.3513 2.1102 0.5252 C 0 0 0 0 0 0 1.6056 1.9253 0.0963 N 0 0 0 0 0 0 2.1818 2.5746 -0.4087 H 0 0 0 0 0 0 1.8757 0.6856 0.5082 C 0 0 0 0 0 0 0.8743 0.1023 1.1573 N 0 0 0 0 0 0 -0.1381 1.0461 1.1693 N 0 0 0 0 0 0 3.0994 0.1059 0.2581 N 0 0 0 0 0 0 -1.8208 7.9359 -1.0859 C 0 0 0 0 0 0 -0.7876 8.1086 -1.5751 N 0 0 0 0 0 0 -4.3031 13.6726 -2.3187 H 0 0 0 0 0 0 -3.6462 11.7890 -3.8071 H 0 0 0 0 0 0 -3.6066 9.4755 -2.9427 H 0 0 0 0 0 0 -4.8807 10.9090 0.9273 H 0 0 0 0 0 0 -4.9201 13.2203 0.0508 H 0 0 0 0 0 0 -6.5935 7.0588 2.4211 H 0 0 0 0 0 0 -8.8962 7.6437 3.0967 H 0 0 0 0 0 0 -10.2274 9.2574 1.7493 H 0 0 0 0 0 0 -9.2394 10.2766 -0.2940 H 0 0 0 0 0 0 -6.9458 9.6990 -0.9887 H 0 0 0 0 0 0 -1.8593 5.4291 -0.0609 H 0 0 0 0 0 0 -2.5157 2.3480 0.6386 H 0 0 0 0 0 0 -1.8579 2.9906 2.1308 H 0 0 0 0 0 0 3.8530 0.5576 -0.2341 H 0 0 0 0 0 0 3.2654 -0.8350 0.5874 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 3 0 0 0 M END > ZINC03293077 > -28.7824 > 0.000110303 > 1 > ZINC03293077-1091 $$$$ ZINC03293722 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.1477 7.8231 -11.6224 C 0 0 0 0 0 0 -5.9654 8.2009 -10.1565 C 0 0 0 0 0 0 -6.4737 9.2434 -9.7471 O 0 0 0 0 0 0 -5.1747 7.2776 -9.2922 C 0 0 0 0 0 0 -4.9994 7.5914 -7.9262 C 0 0 0 0 0 0 -4.2596 6.7408 -7.0822 C 0 0 0 0 0 0 -3.6837 5.5554 -7.5839 C 0 0 0 0 0 0 -3.8477 5.2425 -8.9542 C 0 0 0 0 0 0 -4.5882 6.0937 -9.7978 C 0 0 0 0 0 0 -2.9420 4.7581 -6.6704 N 0 0 0 0 0 0 -2.5045 3.4912 -6.7808 C 0 0 0 0 0 0 -2.6916 2.7710 -7.7578 O 0 0 0 0 0 0 -1.7255 2.9323 -5.5896 C 0 0 0 0 0 0 -1.7987 3.9540 -4.0761 S 0 0 0 0 0 0 -0.8203 2.9363 -3.0200 C 0 0 0 0 0 0 -0.1649 1.8271 -3.3763 N 0 0 0 0 0 0 0.4617 1.3604 -2.2244 N 0 0 0 0 0 0 0.1350 2.2175 -1.2503 C 0 0 0 0 0 0 -0.6442 3.2048 -1.7196 N 0 0 0 0 0 0 -1.1872 4.2961 -1.0049 N 0 0 0 0 0 0 0.5853 2.0936 0.1758 C 0 0 0 0 0 0 -0.5578 1.9974 1.1841 C 0 0 0 0 0 0 -0.7757 3.0904 2.0528 C 0 0 0 0 0 0 -1.8217 3.0656 2.9917 C 0 0 0 0 0 0 -2.6621 1.9427 3.0755 C 0 0 0 0 0 0 -2.4558 0.8395 2.2239 C 0 0 0 0 0 0 -1.3995 0.8547 1.2729 C 0 0 0 0 0 0 -1.2205 -0.2773 0.4409 C 0 0 0 0 0 0 -2.0750 -1.3910 0.5468 C 0 0 0 0 0 0 -3.1194 -1.3933 1.4882 C 0 0 0 0 0 0 -3.3080 -0.2796 2.3263 C 0 0 0 0 0 0 -6.6534 6.8617 -11.7063 H 0 0 0 0 0 0 -6.7518 8.5746 -12.1302 H 0 0 0 0 0 0 -5.1813 7.7639 -12.1219 H 0 0 0 0 0 0 -5.4361 8.4927 -7.5181 H 0 0 0 0 0 0 -4.1450 7.0091 -6.0420 H 0 0 0 0 0 0 -3.4095 4.3559 -9.3872 H 0 0 0 0 0 0 -4.6910 5.8160 -10.8361 H 0 0 0 0 0 0 -2.7443 5.1743 -5.7722 H 0 0 0 0 0 0 -0.6851 2.8102 -5.8930 H 0 0 0 0 0 0 -2.1105 1.9364 -5.3664 H 0 0 0 0 0 0 -1.7759 4.8014 -1.6535 H 0 0 0 0 0 0 -1.7914 3.9070 -0.2929 H 0 0 0 0 0 0 1.2268 1.2174 0.2748 H 0 0 0 0 0 0 1.2176 2.9514 0.4047 H 0 0 0 0 0 0 -0.1415 3.9640 1.9997 H 0 0 0 0 0 0 -1.9799 3.9083 3.6494 H 0 0 0 0 0 0 -3.4637 1.9304 3.7998 H 0 0 0 0 0 0 -0.4311 -0.3207 -0.2935 H 0 0 0 0 0 0 -1.9266 -2.2455 -0.0978 H 0 0 0 0 0 0 -3.7741 -2.2490 1.5686 H 0 0 0 0 0 0 -4.1109 -0.2899 3.0490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03293722 > 20.5357 > 8.15326e-05 > 1 > ZINC03293722-1092 $$$$ ZINC03294858 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.4057 3.6688 2.8716 C 0 0 0 0 0 0 3.1099 3.1045 3.0056 O 0 0 0 0 0 0 2.2822 3.1012 1.9037 C 0 0 0 0 0 0 2.6309 3.6514 0.6460 C 0 0 0 0 0 0 1.7168 3.6125 -0.4234 C 0 0 0 0 0 0 0.4508 3.0234 -0.2523 C 0 0 0 0 0 0 0.0887 2.4593 0.9882 C 0 0 0 0 0 0 1.0108 2.5121 2.0620 C 0 0 0 0 0 0 -1.2138 1.8977 1.0893 N 0 0 0 0 0 0 -1.7165 1.0413 1.9959 C 0 0 0 0 0 0 -1.0831 0.5711 2.9367 O 0 0 0 0 0 0 -3.1792 0.6360 1.8130 C 0 0 0 0 0 0 -3.8905 1.0493 0.1811 S 0 0 0 0 0 0 -5.5078 0.3898 0.4210 C 0 0 0 0 0 0 -5.9988 -0.1056 1.5614 N 0 0 0 0 0 0 -7.3010 -0.5084 1.2800 N 0 0 0 0 0 0 -7.5034 -0.2344 -0.0138 C 0 0 0 0 0 0 -6.4165 0.3321 -0.5614 N 0 0 0 0 0 0 -6.2424 0.7663 -1.8947 N 0 0 0 0 0 0 -8.7791 -0.5178 -0.7518 C 0 0 0 0 0 0 -8.6093 -1.4352 -1.9609 C 0 0 0 0 0 0 -8.7782 -0.8801 -3.2493 C 0 0 0 0 0 0 -8.6201 -1.6718 -4.4002 C 0 0 0 0 0 0 -8.2937 -3.0328 -4.2754 C 0 0 0 0 0 0 -8.1294 -3.6068 -2.9994 C 0 0 0 0 0 0 -8.2894 -2.8147 -1.8301 C 0 0 0 0 0 0 -8.1239 -3.4313 -0.5660 C 0 0 0 0 0 0 -7.7993 -4.7977 -0.4685 C 0 0 0 0 0 0 -7.6391 -5.5707 -1.6320 C 0 0 0 0 0 0 -7.8055 -4.9756 -2.8955 C 0 0 0 0 0 0 4.3546 4.7284 2.6177 H 0 0 0 0 0 0 4.9346 3.5828 3.8207 H 0 0 0 0 0 0 4.9936 3.1430 2.1180 H 0 0 0 0 0 0 3.5919 4.1123 0.4772 H 0 0 0 0 0 0 1.9887 4.0372 -1.3785 H 0 0 0 0 0 0 -0.2362 3.0041 -1.0859 H 0 0 0 0 0 0 0.7626 2.1097 3.0324 H 0 0 0 0 0 0 -1.8582 2.1207 0.3452 H 0 0 0 0 0 0 -3.2593 -0.4398 1.9746 H 0 0 0 0 0 0 -3.7645 1.1194 2.5960 H 0 0 0 0 0 0 -5.2822 1.0730 -1.9746 H 0 0 0 0 0 0 -6.3460 -0.0500 -2.4831 H 0 0 0 0 0 0 -9.5008 -0.9596 -0.0641 H 0 0 0 0 0 0 -9.2082 0.4355 -1.0601 H 0 0 0 0 0 0 -9.0255 0.1658 -3.3642 H 0 0 0 0 0 0 -8.7499 -1.2357 -5.3803 H 0 0 0 0 0 0 -8.1742 -3.6353 -5.1642 H 0 0 0 0 0 0 -8.2397 -2.8781 0.3532 H 0 0 0 0 0 0 -7.6732 -5.2520 0.5039 H 0 0 0 0 0 0 -7.3904 -6.6193 -1.5553 H 0 0 0 0 0 0 -7.6835 -5.5767 -3.7847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03294858 > 21.225 > 7.05704e-05 > 1 > ZINC03294858-1093 $$$$ ZINC03294998 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.1734 6.7691 -11.0880 C 0 0 0 0 0 0 -5.3129 6.0873 -10.0397 C 0 0 0 0 0 0 -4.4824 5.0131 -10.4186 C 0 0 0 0 0 0 -3.6749 4.3617 -9.4680 C 0 0 0 0 0 0 -3.6919 4.7750 -8.1155 C 0 0 0 0 0 0 -4.5177 5.8562 -7.7419 C 0 0 0 0 0 0 -5.3294 6.5129 -8.6909 C 0 0 0 0 0 0 -6.2095 7.6682 -8.2481 C 0 0 0 0 0 0 -2.8986 4.1840 -7.0946 N 0 0 0 0 0 0 -2.2185 3.0239 -7.0836 C 0 0 0 0 0 0 -2.1736 2.2302 -8.0197 O 0 0 0 0 0 0 -1.4581 2.6927 -5.7991 C 0 0 0 0 0 0 -1.8819 3.7407 -4.3630 S 0 0 0 0 0 0 -0.8240 2.9938 -3.1667 C 0 0 0 0 0 0 0.0819 2.0384 -3.3984 N 0 0 0 0 0 0 0.6726 1.7583 -2.1696 N 0 0 0 0 0 0 0.0766 2.5599 -1.2794 C 0 0 0 0 0 0 -0.8405 3.3402 -1.8729 N 0 0 0 0 0 0 -1.6698 4.3147 -1.2737 N 0 0 0 0 0 0 0.3964 2.5865 0.1865 C 0 0 0 0 0 0 -0.7970 2.2850 1.0906 C 0 0 0 0 0 0 -1.3245 3.3367 1.8731 C 0 0 0 0 0 0 -2.4312 3.1231 2.7132 C 0 0 0 0 0 0 -3.0227 1.8505 2.7835 C 0 0 0 0 0 0 -2.5062 0.7869 2.0174 C 0 0 0 0 0 0 -1.3862 0.9930 1.1668 C 0 0 0 0 0 0 -0.8922 -0.1038 0.4193 C 0 0 0 0 0 0 -1.5017 -1.3695 0.5096 C 0 0 0 0 0 0 -2.6118 -1.5608 1.3511 C 0 0 0 0 0 0 -3.1119 -0.4838 2.1048 C 0 0 0 0 0 0 -5.9116 7.8241 -11.1700 H 0 0 0 0 0 0 -6.0394 6.3146 -12.0699 H 0 0 0 0 0 0 -7.2286 6.6911 -10.8256 H 0 0 0 0 0 0 -4.4552 4.6787 -11.4454 H 0 0 0 0 0 0 -3.0471 3.5513 -9.8055 H 0 0 0 0 0 0 -4.5352 6.1859 -6.7135 H 0 0 0 0 0 0 -5.9435 8.5783 -8.7860 H 0 0 0 0 0 0 -7.2586 7.4442 -8.4421 H 0 0 0 0 0 0 -6.1025 7.8672 -7.1816 H 0 0 0 0 0 0 -2.8663 4.6773 -6.2150 H 0 0 0 0 0 0 -0.3909 2.7781 -6.0064 H 0 0 0 0 0 0 -1.6506 1.6489 -5.5476 H 0 0 0 0 0 0 -2.2790 4.6617 -2.0024 H 0 0 0 0 0 0 -2.2514 3.8299 -0.6029 H 0 0 0 0 0 0 1.1934 1.8715 0.3929 H 0 0 0 0 0 0 0.8092 3.5672 0.4230 H 0 0 0 0 0 0 -0.8846 4.3230 1.8285 H 0 0 0 0 0 0 -2.8271 3.9356 3.3054 H 0 0 0 0 0 0 -3.8727 1.6934 3.4316 H 0 0 0 0 0 0 -0.0416 -0.0041 -0.2371 H 0 0 0 0 0 0 -1.1143 -2.1951 -0.0701 H 0 0 0 0 0 0 -3.0781 -2.5330 1.4196 H 0 0 0 0 0 0 -3.9634 -0.6392 2.7511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03294998 > 13.7643 > 0.000107209 > 1 > ZINC03294998-1094 $$$$ ZINC03295003 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.6722 1.5683 -0.3260 C 0 0 0 0 0 0 3.5973 1.2615 0.5502 O 0 0 0 0 0 0 2.3131 1.5006 0.1119 C 0 0 0 0 0 0 1.9917 2.0329 -1.1588 C 0 0 0 0 0 0 0.6497 2.2446 -1.5230 C 0 0 0 0 0 0 -0.3940 1.9282 -0.6224 C 0 0 0 0 0 0 -0.0881 1.3953 0.6489 C 0 0 0 0 0 0 1.2682 1.1873 1.0024 C 0 0 0 0 0 0 -1.1541 1.1066 1.4800 O 0 0 0 0 0 0 -0.8767 0.5667 2.7640 C 0 0 0 0 0 0 -1.7744 2.1061 -0.9013 N 0 0 0 0 0 0 -2.4026 2.5981 -1.9816 C 0 0 0 0 0 0 -1.8366 3.0064 -2.9923 O 0 0 0 0 0 0 -3.9305 2.6389 -1.9255 C 0 0 0 0 0 0 -4.6603 2.1227 -0.3314 S 0 0 0 0 0 0 -6.3625 2.3438 -0.7303 C 0 0 0 0 0 0 -6.8562 2.7278 -1.9119 N 0 0 0 0 0 0 -8.2392 2.7692 -1.7590 N 0 0 0 0 0 0 -8.4836 2.4143 -0.4923 C 0 0 0 0 0 0 -7.3430 2.1349 0.1579 N 0 0 0 0 0 0 -7.1874 1.7210 1.4998 N 0 0 0 0 0 0 -9.8519 2.3325 0.1181 C 0 0 0 0 0 0 -10.0505 3.2450 1.3265 C 0 0 0 0 0 0 -10.1737 2.6479 2.6012 C 0 0 0 0 0 0 -10.3451 3.4370 3.7519 C 0 0 0 0 0 0 -10.3989 4.8366 3.6405 C 0 0 0 0 0 0 -10.2860 5.4506 2.3776 C 0 0 0 0 0 0 -10.1144 4.6607 1.2084 C 0 0 0 0 0 0 -10.0125 5.3159 -0.0430 C 0 0 0 0 0 0 -10.0718 6.7199 -0.1276 C 0 0 0 0 0 0 -10.2379 7.4915 1.0360 C 0 0 0 0 0 0 -10.3461 6.8568 2.2865 C 0 0 0 0 0 0 4.6171 0.9830 -1.2449 H 0 0 0 0 0 0 4.6940 2.6304 -0.5739 H 0 0 0 0 0 0 5.6155 1.3251 0.1628 H 0 0 0 0 0 0 2.7550 2.2889 -1.8772 H 0 0 0 0 0 0 0.4511 2.6513 -2.5021 H 0 0 0 0 0 0 1.5427 0.7827 1.9637 H 0 0 0 0 0 0 -0.3594 -0.3909 2.6909 H 0 0 0 0 0 0 -0.2818 1.2549 3.3661 H 0 0 0 0 0 0 -1.8145 0.3944 3.2919 H 0 0 0 0 0 0 -2.3866 1.8193 -0.1489 H 0 0 0 0 0 0 -4.2515 3.6562 -2.1523 H 0 0 0 0 0 0 -4.3157 1.9992 -2.7203 H 0 0 0 0 0 0 -6.1932 1.6163 1.6543 H 0 0 0 0 0 0 -7.5009 2.4881 2.0795 H 0 0 0 0 0 0 -10.5981 2.5715 -0.6401 H 0 0 0 0 0 0 -10.0345 1.2947 0.3967 H 0 0 0 0 0 0 -10.1304 1.5730 2.7059 H 0 0 0 0 0 0 -10.4360 2.9689 4.7216 H 0 0 0 0 0 0 -10.5312 5.4368 4.5290 H 0 0 0 0 0 0 -9.8863 4.7644 -0.9619 H 0 0 0 0 0 0 -9.9890 7.2041 -1.0900 H 0 0 0 0 0 0 -10.2835 8.5689 0.9693 H 0 0 0 0 0 0 -10.4760 7.4562 3.1758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03295003 > 11.595 > 0.000208421 > 1 > ZINC03295003-1095 $$$$ ZINC03295016 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.3399 2.8674 -0.1210 C 0 0 0 0 0 0 3.9439 2.6594 0.4562 C 0 0 0 0 0 0 3.8174 2.5957 1.6773 O 0 0 0 0 0 0 2.8073 2.5434 -0.5018 C 0 0 0 0 0 0 2.9787 2.7473 -1.8917 C 0 0 0 0 0 0 1.8793 2.6492 -2.7651 C 0 0 0 0 0 0 0.6019 2.3431 -2.2618 C 0 0 0 0 0 0 0.4133 2.1219 -0.8824 C 0 0 0 0 0 0 1.5191 2.2364 -0.0065 C 0 0 0 0 0 0 -0.9059 1.8369 -0.4411 N 0 0 0 0 0 0 -1.3140 1.1901 0.6644 C 0 0 0 0 0 0 -0.5592 0.7071 1.5039 O 0 0 0 0 0 0 -2.8240 1.0508 0.8562 C 0 0 0 0 0 0 -3.8159 1.3604 -0.6469 S 0 0 0 0 0 0 -5.4181 1.0621 0.0255 C 0 0 0 0 0 0 -5.7072 0.8389 1.3114 N 0 0 0 0 0 0 -7.0854 0.6549 1.3725 N 0 0 0 0 0 0 -7.5322 0.7731 0.1169 C 0 0 0 0 0 0 -6.5243 1.0374 -0.7295 N 0 0 0 0 0 0 -6.5932 1.2337 -2.1271 N 0 0 0 0 0 0 -8.9704 0.6341 -0.2885 C 0 0 0 0 0 0 -9.2242 -0.4624 -1.3210 C 0 0 0 0 0 0 -9.5951 -0.0756 -2.6284 C 0 0 0 0 0 0 -9.8275 -1.0394 -3.6251 C 0 0 0 0 0 0 -9.6946 -2.4054 -3.3239 C 0 0 0 0 0 0 -9.3338 -2.8115 -2.0240 C 0 0 0 0 0 0 -9.0990 -1.8442 -1.0093 C 0 0 0 0 0 0 -8.7463 -2.2936 0.2866 C 0 0 0 0 0 0 -8.6223 -3.6684 0.5629 C 0 0 0 0 0 0 -8.8526 -4.6162 -0.4498 C 0 0 0 0 0 0 -9.2093 -4.1875 -1.7410 C 0 0 0 0 0 0 5.3999 3.8276 -0.6320 H 0 0 0 0 0 0 6.0798 2.8570 0.6792 H 0 0 0 0 0 0 5.5832 2.0707 -0.8233 H 0 0 0 0 0 0 3.9457 2.9877 -2.3081 H 0 0 0 0 0 0 2.0157 2.8104 -3.8247 H 0 0 0 0 0 0 -0.2299 2.2715 -2.9475 H 0 0 0 0 0 0 1.3921 2.0958 1.0582 H 0 0 0 0 0 0 -1.6565 2.0849 -1.0684 H 0 0 0 0 0 0 -3.0325 0.0437 1.2198 H 0 0 0 0 0 0 -3.1306 1.7422 1.6418 H 0 0 0 0 0 0 -5.6406 1.3357 -2.4508 H 0 0 0 0 0 0 -6.9543 0.3764 -2.5244 H 0 0 0 0 0 0 -9.5758 0.4404 0.5974 H 0 0 0 0 0 0 -9.3062 1.5974 -0.6724 H 0 0 0 0 0 0 -9.6981 0.9708 -2.8789 H 0 0 0 0 0 0 -10.1088 -0.7315 -4.6219 H 0 0 0 0 0 0 -9.8752 -3.1407 -4.0947 H 0 0 0 0 0 0 -8.5629 -1.6026 1.0949 H 0 0 0 0 0 0 -8.3491 -3.9943 1.5563 H 0 0 0 0 0 0 -8.7573 -5.6710 -0.2358 H 0 0 0 0 0 0 -9.3874 -4.9219 -2.5130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03295016 > 17.9112 > 0.000116256 > 1 > ZINC03295016-1096 $$$$ ZINC03295660 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.4026 0.4396 1.9424 C 0 0 0 0 0 0 1.6964 1.3178 0.8924 C 0 0 2 0 0 0 1.6854 2.3466 1.2532 H 0 0 0 0 0 0 0.2109 0.9389 0.7669 C 0 0 0 0 0 0 -0.4679 0.8160 1.7840 O 0 0 0 0 0 0 -0.2692 0.7871 -0.4794 N 0 0 0 0 0 0 -1.5804 0.4505 -0.9076 C 0 0 0 0 0 0 -1.9543 0.8334 -2.2118 C 0 0 0 0 0 0 -3.2315 0.5153 -2.7081 C 0 0 0 0 0 0 -4.1433 -0.1988 -1.9082 C 0 0 0 0 0 0 -3.7815 -0.6057 -0.6020 C 0 0 0 0 0 0 -2.4953 -0.2809 -0.1132 C 0 0 0 0 0 0 -4.7124 -1.3821 0.2660 C 0 0 0 0 0 0 -4.3968 -1.8531 1.3568 O 0 0 0 0 0 0 -6.1361 -1.5981 -0.2357 C 0 0 0 0 0 0 2.6011 1.2800 -0.7018 S 0 0 0 0 0 0 3.9936 2.2824 -0.2909 C 0 0 0 0 0 0 4.0406 3.2282 0.6524 N 0 0 0 0 0 0 5.3267 3.7582 0.6067 N 0 0 0 0 0 0 5.9634 3.1042 -0.3714 C 0 0 0 0 0 0 5.1651 2.1826 -0.9326 N 0 0 0 0 0 0 5.4744 1.2915 -1.9846 N 0 0 0 0 0 0 7.3833 3.3628 -0.7821 C 0 0 0 0 0 0 7.5426 3.7807 -2.2425 C 0 0 0 0 0 0 8.1520 2.8703 -3.1349 C 0 0 0 0 0 0 8.3141 3.1937 -4.4933 C 0 0 0 0 0 0 7.8706 4.4366 -4.9758 C 0 0 0 0 0 0 7.2679 5.3612 -4.1002 C 0 0 0 0 0 0 7.1014 5.0436 -2.7248 C 0 0 0 0 0 0 6.4979 6.0033 -1.8760 C 0 0 0 0 0 0 6.0647 7.2427 -2.3841 C 0 0 0 0 0 0 6.2309 7.5446 -3.7473 C 0 0 0 0 0 0 6.8330 6.6049 -4.6033 C 0 0 0 0 0 0 1.8828 0.4710 2.9013 H 0 0 0 0 0 0 2.4434 -0.6022 1.6238 H 0 0 0 0 0 0 3.4228 0.7768 2.1234 H 0 0 0 0 0 0 0.4059 0.9910 -1.2013 H 0 0 0 0 0 0 -1.2682 1.3828 -2.8400 H 0 0 0 0 0 0 -3.5119 0.8194 -3.7062 H 0 0 0 0 0 0 -5.1146 -0.4316 -2.3192 H 0 0 0 0 0 0 -2.2199 -0.6076 0.8802 H 0 0 0 0 0 0 -6.6090 -0.6425 -0.4597 H 0 0 0 0 0 0 -6.1325 -2.2162 -1.1327 H 0 0 0 0 0 0 -6.7280 -2.1032 0.5274 H 0 0 0 0 0 0 4.6388 0.7490 -2.1582 H 0 0 0 0 0 0 5.6420 1.8567 -2.8064 H 0 0 0 0 0 0 7.8086 4.1333 -0.1385 H 0 0 0 0 0 0 7.9606 2.4596 -0.5843 H 0 0 0 0 0 0 8.4956 1.9082 -2.7818 H 0 0 0 0 0 0 8.7801 2.4884 -5.1665 H 0 0 0 0 0 0 7.9993 4.6787 -6.0208 H 0 0 0 0 0 0 6.3524 5.8159 -0.8234 H 0 0 0 0 0 0 5.6036 7.9626 -1.7232 H 0 0 0 0 0 0 5.8986 8.4965 -4.1354 H 0 0 0 0 0 0 6.9599 6.8452 -5.6489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03295660 > 2_R_16_4_1_3 > 20.5262 > 6.11556e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03295660-1097 $$$$ ZINC03296142 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.9782 6.5731 -12.2714 C 0 0 0 0 0 0 -6.0371 6.9176 -10.8957 O 0 0 0 0 0 0 -5.2232 6.2391 -10.0122 C 0 0 0 0 0 0 -4.3116 5.2288 -10.4042 C 0 0 0 0 0 0 -3.5097 4.5752 -9.4520 C 0 0 0 0 0 0 -3.6077 4.9146 -8.0843 C 0 0 0 0 0 0 -4.5076 5.9280 -7.6946 C 0 0 0 0 0 0 -5.3208 6.5926 -8.6472 C 0 0 0 0 0 0 -6.2218 7.5866 -8.3224 O 0 0 0 0 0 0 -6.3681 7.9545 -6.9597 C 0 0 0 0 0 0 -2.8211 4.3129 -7.0632 N 0 0 0 0 0 0 -2.1149 3.1685 -7.0757 C 0 0 0 0 0 0 -2.0352 2.4092 -8.0375 O 0 0 0 0 0 0 -1.3736 2.8110 -5.7872 C 0 0 0 0 0 0 -1.8718 3.7832 -4.3220 S 0 0 0 0 0 0 -0.8145 3.0280 -3.1301 C 0 0 0 0 0 0 0.1354 2.1210 -3.3784 N 0 0 0 0 0 0 0.7062 1.8108 -2.1475 N 0 0 0 0 0 0 0.0557 2.5478 -1.2398 C 0 0 0 0 0 0 -0.8777 3.3162 -1.8235 N 0 0 0 0 0 0 -1.7615 4.2288 -1.2051 N 0 0 0 0 0 0 0.3372 2.5214 0.2341 C 0 0 0 0 0 0 -0.8678 2.1424 1.0924 C 0 0 0 0 0 0 -1.4477 3.1406 1.9073 C 0 0 0 0 0 0 -2.5678 2.8552 2.7073 C 0 0 0 0 0 0 -3.1206 1.5634 2.7043 C 0 0 0 0 0 0 -2.5516 0.5522 1.9052 C 0 0 0 0 0 0 -1.4176 0.8310 1.0948 C 0 0 0 0 0 0 -0.8703 -0.2150 0.3124 C 0 0 0 0 0 0 -1.4416 -1.5016 0.3296 C 0 0 0 0 0 0 -2.5660 -1.7647 1.1315 C 0 0 0 0 0 0 -3.1189 -0.7389 1.9192 C 0 0 0 0 0 0 -4.9862 6.7567 -12.6863 H 0 0 0 0 0 0 -6.2526 5.5299 -12.4336 H 0 0 0 0 0 0 -6.6857 7.1893 -12.8258 H 0 0 0 0 0 0 -4.2035 4.9341 -11.4360 H 0 0 0 0 0 0 -2.8212 3.8202 -9.8006 H 0 0 0 0 0 0 -4.5679 6.1845 -6.6492 H 0 0 0 0 0 0 -7.1219 8.7375 -6.8793 H 0 0 0 0 0 0 -6.7026 7.1122 -6.3527 H 0 0 0 0 0 0 -5.4374 8.3508 -6.5517 H 0 0 0 0 0 0 -2.8221 4.7727 -6.1644 H 0 0 0 0 0 0 -0.3056 2.9435 -5.9633 H 0 0 0 0 0 0 -1.5330 1.7514 -5.5829 H 0 0 0 0 0 0 -2.3829 4.5640 -1.9291 H 0 0 0 0 0 0 -2.3217 3.6960 -0.5526 H 0 0 0 0 0 0 1.1521 1.8242 0.4313 H 0 0 0 0 0 0 0.7109 3.5038 0.5227 H 0 0 0 0 0 0 -1.0381 4.1408 1.9192 H 0 0 0 0 0 0 -3.0038 3.6272 3.3250 H 0 0 0 0 0 0 -3.9812 1.3510 3.3220 H 0 0 0 0 0 0 -0.0065 -0.0598 -0.3155 H 0 0 0 0 0 0 -1.0135 -2.2877 -0.2757 H 0 0 0 0 0 0 -3.0029 -2.7528 1.1440 H 0 0 0 0 0 0 -3.9811 -0.9497 2.5350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03296142 > 23.9201 > 6.30568e-05 > 1 > ZINC03296142-1098 $$$$ ZINC03297441 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.8716 1.8332 3.0618 C 0 0 0 0 0 0 0.1278 1.6320 1.7279 C 0 0 2 0 0 0 -0.7804 2.2351 1.7443 H 0 0 0 0 0 0 -0.3752 0.1847 1.5888 C 0 0 0 0 0 0 -0.9562 -0.3436 2.5343 O 0 0 0 0 0 0 -0.1563 -0.4147 0.4052 N 0 0 0 0 0 0 -0.4978 -1.7203 -0.0410 C 0 0 0 0 0 0 -0.4199 -1.9673 -1.4274 C 0 0 0 0 0 0 -0.7282 -3.2384 -1.9509 C 0 0 0 0 0 0 -1.1152 -4.2940 -1.0921 C 0 0 0 0 0 0 -1.1815 -4.0477 0.2972 C 0 0 0 0 0 0 -0.8747 -2.7768 0.8212 C 0 0 0 0 0 0 -1.4485 -5.6537 -1.6074 C 0 0 0 0 0 0 -1.7627 -6.5969 -0.8836 O 0 0 0 0 0 0 -1.3944 -5.8757 -3.1149 C 0 0 0 0 0 0 1.1598 2.1890 0.3185 S 0 0 0 0 0 0 1.0394 3.9380 0.5184 C 0 0 0 0 0 0 0.0495 4.6017 1.1235 N 0 0 0 0 0 0 0.3723 5.9520 1.0278 N 0 0 0 0 0 0 1.5293 6.0108 0.3586 C 0 0 0 0 0 0 1.9653 4.7811 0.0431 N 0 0 0 0 0 0 3.1449 4.4304 -0.6511 N 0 0 0 0 0 0 2.2466 7.2825 0.0121 C 0 0 0 0 0 0 2.4599 7.4886 -1.4861 C 0 0 0 0 0 0 3.7756 7.3943 -1.9924 C 0 0 0 0 0 0 4.0322 7.5611 -3.3645 C 0 0 0 0 0 0 2.9731 7.8286 -4.2483 C 0 0 0 0 0 0 1.6553 7.9345 -3.7617 C 0 0 0 0 0 0 1.3866 7.7692 -2.3758 C 0 0 0 0 0 0 0.0494 7.8912 -1.9256 C 0 0 0 0 0 0 -0.9934 8.1626 -2.8315 C 0 0 0 0 0 0 -0.7165 8.3202 -4.2010 C 0 0 0 0 0 0 0.6066 8.2074 -4.6645 C 0 0 0 0 0 0 1.1320 2.8795 3.2193 H 0 0 0 0 0 0 0.2570 1.5279 3.9100 H 0 0 0 0 0 0 1.7914 1.2487 3.0938 H 0 0 0 0 0 0 0.3007 0.1846 -0.2661 H 0 0 0 0 0 0 -0.1277 -1.1793 -2.1062 H 0 0 0 0 0 0 -0.6607 -3.3829 -3.0187 H 0 0 0 0 0 0 -1.4697 -4.8394 0.9754 H 0 0 0 0 0 0 -0.9304 -2.6429 1.8911 H 0 0 0 0 0 0 -0.3855 -5.7034 -3.4880 H 0 0 0 0 0 0 -1.6779 -6.9010 -3.3518 H 0 0 0 0 0 0 -2.0846 -5.2028 -3.6226 H 0 0 0 0 0 0 3.1450 3.4221 -0.7292 H 0 0 0 0 0 0 3.0557 4.8046 -1.5866 H 0 0 0 0 0 0 1.6916 8.1294 0.4166 H 0 0 0 0 0 0 3.2048 7.2807 0.5317 H 0 0 0 0 0 0 4.6019 7.1855 -1.3276 H 0 0 0 0 0 0 5.0425 7.4851 -3.7402 H 0 0 0 0 0 0 3.1779 7.9566 -5.3014 H 0 0 0 0 0 0 -0.2093 7.7808 -0.8838 H 0 0 0 0 0 0 -2.0086 8.2500 -2.4717 H 0 0 0 0 0 0 -1.5179 8.5294 -4.8948 H 0 0 0 0 0 0 0.8119 8.3328 -5.7177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03297441 > 2_R_16_4_1_3 > 23.9202 > 9.91371e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03297441-1099 $$$$ ZINC03301795 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.3401 -3.1496 -1.0893 C 0 0 0 0 0 0 -6.2140 -3.7952 -1.6321 C 0 0 0 0 0 0 -4.9195 -3.3350 -1.3206 C 0 0 0 0 0 0 -4.7285 -2.2255 -0.4658 C 0 0 0 0 0 0 -5.8700 -1.5874 0.0706 C 0 0 0 0 0 0 -7.1668 -2.0441 -0.2365 C 0 0 0 0 0 0 -3.3717 -1.7454 -0.1415 C 0 0 0 0 0 0 -3.0802 -0.3645 -0.1056 C 0 0 0 0 0 0 -1.7850 0.0953 0.2033 C 0 0 0 0 0 0 -0.7440 -0.8164 0.4865 C 0 0 0 0 0 0 -1.0329 -2.1980 0.4529 C 0 0 0 0 0 0 -2.3289 -2.6543 0.1416 C 0 0 0 0 0 0 0.6095 -0.3428 0.8169 C 0 0 0 0 0 0 1.6637 -1.0678 1.3260 C 0 0 0 0 0 0 3.0996 -0.1091 1.5667 S 0 0 0 0 0 0 2.2104 1.2795 0.9568 C 0 0 0 0 0 0 0.9523 1.0034 0.6161 N 0 0 0 0 0 0 2.6731 2.6003 0.7971 N 0 0 0 0 0 0 3.8867 3.0990 1.0740 C 0 0 0 0 0 0 4.8162 2.4409 1.5337 O 0 0 0 0 0 0 4.1008 4.5869 0.7927 C 0 0 0 0 0 0 2.6677 5.4459 0.0510 S 0 0 0 0 0 0 3.3608 7.0555 -0.0937 C 0 0 0 0 0 0 2.6635 8.0641 -0.6304 N 0 0 0 0 0 0 1.7275 8.0347 -0.9927 H 0 0 0 0 0 0 3.5202 9.0839 -0.5568 C 0 0 0 0 0 0 4.6901 8.7682 -0.0128 N 0 0 0 0 0 0 4.5860 7.4227 0.2952 N 0 0 0 0 0 0 3.1751 10.3348 -1.0177 N 0 0 0 0 0 0 -8.3339 -3.5013 -1.3265 H 0 0 0 0 0 0 -6.3417 -4.6429 -2.2895 H 0 0 0 0 0 0 -4.0653 -3.8355 -1.7526 H 0 0 0 0 0 0 -5.7530 -0.7432 0.7343 H 0 0 0 0 0 0 -8.0281 -1.5463 0.1849 H 0 0 0 0 0 0 -3.8544 0.3555 -0.3265 H 0 0 0 0 0 0 -1.5953 1.1584 0.2218 H 0 0 0 0 0 0 -0.2618 -2.9234 0.6614 H 0 0 0 0 0 0 -2.5243 -3.7167 0.1298 H 0 0 0 0 0 0 1.6857 -2.1146 1.5822 H 0 0 0 0 0 0 2.0063 3.2569 0.4220 H 0 0 0 0 0 0 4.3657 5.0752 1.7313 H 0 0 0 0 0 0 4.9608 4.6869 0.1293 H 0 0 0 0 0 0 2.2852 10.5633 -1.4300 H 0 0 0 0 0 0 3.8526 11.0811 -0.9447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC03301795 > -55.2767 > 9.8919e-05 > 1 > ZINC03301795-1100 $$$$ ZINC03302224 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5489 -4.8911 1.6859 C 0 0 0 0 0 0 1.0441 -3.5169 2.1040 C 0 0 0 0 0 0 1.6727 -3.3836 3.3592 C 0 0 0 0 0 0 2.1595 -2.1353 3.7813 C 0 0 0 0 0 0 2.0237 -1.0113 2.9494 C 0 0 0 0 0 0 1.3924 -1.1227 1.6915 C 0 0 0 0 0 0 0.8927 -2.3811 1.2646 C 0 0 0 0 0 0 0.2091 -2.5010 -0.0956 C 0 0 0 0 0 0 1.2770 -0.0532 0.8773 N 0 0 0 0 0 0 1.8580 1.1639 0.8392 C 0 0 0 0 0 0 1.5910 2.0549 1.9015 C 0 0 0 0 0 0 2.1724 3.3339 1.9366 C 0 0 0 0 0 0 3.0251 3.7412 0.8979 C 0 0 0 0 0 0 3.2853 2.8705 -0.1765 C 0 0 0 0 0 0 2.7061 1.5765 -0.2326 C 0 0 0 0 0 0 3.0043 0.7081 -1.4196 C 0 0 0 0 0 0 2.2694 -0.1953 -1.8258 O 0 0 0 0 0 0 4.1768 1.0162 -2.0027 O 0 0 0 0 0 0 4.6099 0.2844 -3.1452 C 0 0 0 0 0 0 6.0014 0.7620 -3.5654 C 0 0 0 0 0 0 6.3671 0.5955 -4.7267 O 0 0 0 0 0 0 6.7421 1.3477 -2.6069 N 0 0 0 0 0 0 8.0502 1.8974 -2.6736 C 0 0 0 0 0 0 8.9802 1.5914 -3.6958 C 0 0 0 0 0 0 10.2662 2.1665 -3.6842 C 0 0 0 0 0 0 10.6439 3.0583 -2.6548 C 0 0 0 0 0 0 9.7255 3.3395 -1.6221 C 0 0 0 0 0 0 8.4395 2.7652 -1.6318 C 0 0 0 0 0 0 12.0135 3.6704 -2.6209 C 0 0 0 0 0 0 12.5735 3.9580 -1.5701 O 0 0 0 0 0 0 12.5564 3.9544 -3.7974 N 0 0 0 0 0 0 -0.5400 -4.9035 1.6330 H 0 0 0 0 0 0 0.9521 -5.1649 0.7107 H 0 0 0 0 0 0 0.8562 -5.6592 2.3961 H 0 0 0 0 0 0 1.7893 -4.2407 4.0067 H 0 0 0 0 0 0 2.6443 -2.0394 4.7413 H 0 0 0 0 0 0 2.4209 -0.0675 3.2887 H 0 0 0 0 0 0 0.9578 -2.5132 -0.8879 H 0 0 0 0 0 0 -0.3993 -3.3977 -0.1915 H 0 0 0 0 0 0 -0.4612 -1.6589 -0.2692 H 0 0 0 0 0 0 1.0441 -0.3741 -0.0549 H 0 0 0 0 0 0 0.9305 1.7537 2.7022 H 0 0 0 0 0 0 1.9592 4.0006 2.7593 H 0 0 0 0 0 0 3.4699 4.7260 0.9193 H 0 0 0 0 0 0 3.9256 3.2234 -0.9716 H 0 0 0 0 0 0 4.6593 -0.7841 -2.9277 H 0 0 0 0 0 0 3.9134 0.4263 -3.9738 H 0 0 0 0 0 0 6.2551 1.4580 -1.7301 H 0 0 0 0 0 0 8.7356 0.9064 -4.4938 H 0 0 0 0 0 0 10.9625 1.9010 -4.4657 H 0 0 0 0 0 0 10.0125 4.0019 -0.8170 H 0 0 0 0 0 0 7.7568 3.0029 -0.8289 H 0 0 0 0 0 0 12.0430 3.7685 -4.6419 H 0 0 0 0 0 0 13.4616 4.3945 -3.8044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03302224 > -18.5355 > 0.000101189 > 1 > ZINC03302224-1101 $$$$ ZINC03302870 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.1495 3.5191 -1.4716 C 0 0 0 0 0 0 -2.1525 3.6808 -0.3000 C 0 0 1 0 0 0 -1.8336 4.7251 -0.3084 H 0 0 0 0 0 0 -2.8415 3.4218 1.0511 C 0 0 0 0 0 0 -2.6451 2.3655 1.6510 O 0 0 0 0 0 0 -3.6554 4.3993 1.4845 N 0 0 0 0 0 0 -4.4218 4.4654 2.6809 C 0 0 0 0 0 0 -4.1275 3.7095 3.8406 C 0 0 0 0 0 0 -4.9215 3.8426 4.9947 C 0 0 0 0 0 0 -6.0095 4.7354 5.0055 C 0 0 0 0 0 0 -6.3119 5.5095 3.8622 C 0 0 0 0 0 0 -5.5064 5.3675 2.7079 C 0 0 0 0 0 0 -7.4483 6.4523 3.8709 N 0 3 0 0 0 0 -8.1239 6.5372 4.8913 O 0 0 0 0 0 0 -7.6623 7.1090 2.8565 O 0 5 0 0 0 0 -0.9352 2.8487 -0.4206 N 0 0 0 0 0 0 0.2118 3.2019 0.1722 C 0 0 0 0 0 0 0.4403 4.2588 0.7611 O 0 0 0 0 0 0 1.2330 2.0917 0.0151 C 0 0 2 0 0 0 2.0581 2.4170 -0.6192 H 0 0 0 0 0 0 0.3945 1.1448 -0.6907 N 0 0 0 0 0 0 -0.8381 1.6006 -0.9149 C 0 0 0 0 0 0 -1.7096 0.9508 -1.4833 O 0 0 0 0 0 0 1.7280 1.5197 1.3571 C 0 0 0 0 0 0 2.4763 0.2249 1.2633 C 0 0 0 0 0 0 2.0226 -0.9761 1.6875 C 0 0 0 0 0 0 2.9687 -1.9459 1.4233 N 0 0 0 0 0 0 2.8361 -2.9184 1.6633 H 0 0 0 0 0 0 4.0877 -1.4173 0.8150 C 0 0 0 0 0 0 3.8011 -0.0227 0.7004 C 0 0 0 0 0 0 4.7938 0.7887 0.1016 C 0 0 0 0 0 0 6.0079 0.2393 -0.3603 C 0 0 0 0 0 0 6.2584 -1.1411 -0.2330 C 0 0 0 0 0 0 5.2938 -1.9772 0.3587 C 0 0 0 0 0 0 -3.6625 2.5565 -1.4439 H 0 0 0 0 0 0 -3.9220 4.2875 -1.4392 H 0 0 0 0 0 0 -2.6477 3.6052 -2.4356 H 0 0 0 0 0 0 -3.7677 5.1695 0.8454 H 0 0 0 0 0 0 -3.2921 3.0252 3.8714 H 0 0 0 0 0 0 -4.6917 3.2582 5.8742 H 0 0 0 0 0 0 -6.6118 4.8282 5.8982 H 0 0 0 0 0 0 -5.7362 5.9574 1.8324 H 0 0 0 0 0 0 0.6926 0.2156 -0.9436 H 0 0 0 0 0 0 2.3749 2.2483 1.8472 H 0 0 0 0 0 0 0.8811 1.3758 2.0311 H 0 0 0 0 0 0 1.0592 -1.1327 2.1536 H 0 0 0 0 0 0 4.6174 1.8490 0.0002 H 0 0 0 0 0 0 6.7502 0.8811 -0.8128 H 0 0 0 0 0 0 7.1901 -1.5574 -0.5874 H 0 0 0 0 0 0 5.4810 -3.0357 0.4600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 32 33 2 0 0 0 32 48 1 0 0 0 33 34 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03302870 > 2_S_16_4_1_3 > 19_R_21_17_24_20 > -16.8138 > 4.58057e-05 > 1 > 2_S_16_4_1_3 > 19_R_21_17_24_20 > 2_S_16_4_1_3 > 19_R_21_17_24_20 > ZINC03302870-1102 $$$$ ZINC03303016 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 11.8360 0.0482 5.2650 C 0 0 0 0 0 0 11.7769 1.0826 4.1602 C 0 0 0 0 0 0 12.5911 0.9472 3.0188 C 0 0 0 0 0 0 12.5359 1.9113 1.9956 C 0 0 0 0 0 0 11.6675 3.0178 2.1030 C 0 0 0 0 0 0 10.8530 3.1599 3.2514 C 0 0 0 0 0 0 10.9126 2.1897 4.2740 C 0 0 0 0 0 0 9.8951 4.3311 3.3913 C 0 0 0 0 0 0 11.6098 3.9313 1.1198 N 0 0 0 0 0 0 11.4139 3.6372 -0.5626 S 0 0 0 0 0 0 12.7015 3.1143 -1.0432 O 0 0 0 0 0 0 10.8368 4.8799 -1.0936 O 0 0 0 0 0 0 10.1728 2.3474 -0.5957 C 0 0 0 0 0 0 10.5304 1.0278 -0.9308 C 0 0 0 0 0 0 9.5510 0.0152 -0.9043 C 0 0 0 0 0 0 8.2237 0.3262 -0.5415 C 0 0 0 0 0 0 7.8620 1.6560 -0.2141 C 0 0 0 0 0 0 8.8496 2.6643 -0.2390 C 0 0 0 0 0 0 6.4676 2.0036 0.2147 C 0 0 0 0 0 0 6.2556 2.9041 1.0273 O 0 0 0 0 0 0 5.4829 1.3250 -0.3840 N 0 0 0 0 0 0 4.1523 1.5894 -0.0782 N 0 0 0 0 0 0 3.0827 0.8847 -0.6116 C 0 0 0 0 0 0 3.2552 -0.1139 -1.4997 C 0 0 0 0 0 0 1.7969 1.3379 -0.1485 C 0 0 0 0 0 0 0.5659 1.0272 -0.6740 C 0 0 0 0 0 0 -0.5188 1.6272 0.0318 C 0 0 0 0 0 0 -0.1075 2.3854 1.0958 C 0 0 0 0 0 0 1.6264 2.3762 1.2555 S 0 0 0 0 0 0 12.5495 0.3557 6.0297 H 0 0 0 0 0 0 10.8595 -0.0745 5.7345 H 0 0 0 0 0 0 12.1458 -0.9224 4.8764 H 0 0 0 0 0 0 13.2648 0.1083 2.9227 H 0 0 0 0 0 0 13.1741 1.7993 1.1307 H 0 0 0 0 0 0 10.2897 2.2921 5.1509 H 0 0 0 0 0 0 9.1752 4.3336 2.5718 H 0 0 0 0 0 0 9.3346 4.2779 4.3248 H 0 0 0 0 0 0 10.4406 5.2749 3.3820 H 0 0 0 0 0 0 11.1896 4.8061 1.3825 H 0 0 0 0 0 0 11.5544 0.8010 -1.1913 H 0 0 0 0 0 0 9.8232 -1.0021 -1.1478 H 0 0 0 0 0 0 7.4935 -0.4696 -0.4982 H 0 0 0 0 0 0 8.6033 3.6829 0.0270 H 0 0 0 0 0 0 5.6484 0.6294 -1.0930 H 0 0 0 0 0 0 3.9996 2.3407 0.5886 H 0 0 0 0 0 0 4.2271 -0.4308 -1.8425 H 0 0 0 0 0 0 2.4097 -0.6470 -1.9084 H 0 0 0 0 0 0 0.4016 0.3999 -1.5372 H 0 0 0 0 0 0 -1.5481 1.4814 -0.2633 H 0 0 0 0 0 0 -0.7105 2.9456 1.7960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 M END > ZINC03303016 > -21.9712 > 6.2862e-05 > 1 > ZINC03303016-1103 $$$$ ZINC03307417 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 9.0554 1.9744 -2.9689 C 0 0 0 0 0 0 8.3174 0.9036 -2.4319 C 0 0 0 0 0 0 7.3207 1.1499 -1.4674 C 0 0 0 0 0 0 7.0470 2.4633 -1.0214 C 0 0 0 0 0 0 7.7907 3.5287 -1.5796 C 0 0 0 0 0 0 8.7901 3.2888 -2.5429 C 0 0 0 0 0 0 6.0032 2.7068 -0.0032 C 0 0 0 0 0 0 6.1680 3.5129 1.1586 C 0 0 0 0 0 0 5.1176 3.6945 2.0008 N 0 0 0 0 0 0 3.9427 3.1056 1.7369 N 0 0 0 0 0 0 3.8560 2.3493 0.6371 C 0 0 0 0 0 0 4.8155 2.1081 -0.2491 N 0 0 0 0 0 0 2.3063 1.5478 0.3020 S 0 0 0 0 0 0 1.1866 2.4283 1.4439 C 0 0 0 0 0 0 -0.2871 2.0524 1.3073 C 0 0 0 0 0 0 -1.1277 2.7306 1.8924 O 0 0 0 0 0 0 -0.5700 0.9889 0.5343 N 0 0 0 0 0 0 -1.8244 0.4027 0.2162 C 0 0 0 0 0 0 -3.0000 0.6020 0.9788 C 0 0 0 0 0 0 -4.2046 -0.0278 0.6086 C 0 0 0 0 0 0 -4.2563 -0.8641 -0.5296 C 0 0 0 0 0 0 -3.0770 -1.0843 -1.2711 C 0 0 0 0 0 0 -1.8718 -0.4555 -0.9024 C 0 0 0 0 0 0 -5.5286 -1.5504 -0.9315 C 0 0 0 0 0 0 -5.5342 -2.6413 -1.4886 O 0 0 0 0 0 0 -6.6495 -0.8740 -0.7175 N 0 0 0 0 0 0 7.4236 4.1792 1.5617 C 0 0 0 0 0 0 8.6403 3.4623 1.6385 C 0 0 0 0 0 0 9.8366 4.1045 2.0128 C 0 0 0 0 0 0 9.8315 5.4767 2.3231 C 0 0 0 0 0 0 8.6279 6.2024 2.2605 C 0 0 0 0 0 0 7.4346 5.5559 1.8839 C 0 0 0 0 0 0 9.8200 1.7883 -3.7097 H 0 0 0 0 0 0 8.5126 -0.1069 -2.7612 H 0 0 0 0 0 0 6.7542 0.3225 -1.0640 H 0 0 0 0 0 0 7.5964 4.5439 -1.2647 H 0 0 0 0 0 0 9.3516 4.1145 -2.9559 H 0 0 0 0 0 0 1.2799 3.5019 1.2760 H 0 0 0 0 0 0 1.4945 2.2371 2.4723 H 0 0 0 0 0 0 0.2379 0.5938 0.0746 H 0 0 0 0 0 0 -2.9990 1.2240 1.8614 H 0 0 0 0 0 0 -5.0818 0.1270 1.2188 H 0 0 0 0 0 0 -3.0998 -1.7405 -2.1303 H 0 0 0 0 0 0 -0.9854 -0.6387 -1.4922 H 0 0 0 0 0 0 -6.6058 0.0490 -0.3206 H 0 0 0 0 0 0 -7.5167 -1.2953 -1.0060 H 0 0 0 0 0 0 8.6616 2.4071 1.4063 H 0 0 0 0 0 0 10.7581 3.5425 2.0637 H 0 0 0 0 0 0 10.7480 5.9706 2.6132 H 0 0 0 0 0 0 8.6179 7.2552 2.5040 H 0 0 0 0 0 0 6.5153 6.1232 1.8428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03307417 > -13.2203 > 0.000136436 > 1 > ZINC03307417-1104 $$$$ ZINC03312252 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.9703 -1.9033 -2.1678 C 0 0 0 0 0 0 -0.7496 -1.1786 -1.5825 C 0 0 0 0 0 0 -1.0756 -0.2943 -0.3531 C 0 0 1 0 0 0 -1.9226 0.3388 -0.6234 H 0 0 0 0 0 0 -1.5375 -1.1433 0.8472 C 0 0 0 0 0 0 0.0882 0.6617 0.0397 C 0 0 2 0 0 0 -0.2023 1.1734 0.9590 H 0 0 0 0 0 0 0.3840 1.7605 -0.9915 C 0 0 0 0 0 0 1.4058 1.8030 -1.6785 O 0 0 0 0 0 0 -0.6235 2.6388 -1.0534 O 0 0 0 0 0 0 -0.5494 3.7200 -1.9803 C 0 0 0 0 0 0 -1.8317 4.5560 -1.9238 C 0 0 0 0 0 0 -2.0589 5.3607 -2.8242 O 0 0 0 0 0 0 -2.6421 4.3400 -0.8716 N 0 0 0 0 0 0 -3.8874 4.9392 -0.5426 C 0 0 0 0 0 0 -4.3320 6.1717 -1.0781 C 0 0 0 0 0 0 -5.5745 6.7103 -0.6899 C 0 0 0 0 0 0 -6.3947 6.0266 0.2361 C 0 0 0 0 0 0 -5.9370 4.8129 0.7897 C 0 0 0 0 0 0 -4.6949 4.2731 0.4032 C 0 0 0 0 0 0 -7.7153 6.5921 0.6698 C 0 0 0 0 0 0 -8.1754 6.3909 1.7870 O 0 0 0 0 0 0 -8.3957 7.2618 -0.2511 N 0 0 0 0 0 0 1.3150 -0.0777 0.3112 N 0 0 0 0 0 0 1.7668 -0.4098 1.5220 C 0 0 0 0 0 0 1.1364 -0.1991 2.5554 O 0 0 0 0 0 0 3.0854 -1.1278 1.5436 C 0 0 0 0 0 0 4.1001 -0.8239 0.6043 C 0 0 0 0 0 0 5.3368 -1.4986 0.6506 C 0 0 0 0 0 0 5.5738 -2.4730 1.6385 C 0 0 0 0 0 0 4.5757 -2.7694 2.5855 C 0 0 0 0 0 0 3.3389 -2.0954 2.5409 C 0 0 0 0 0 0 7.0877 -3.2971 1.6919 Cl 0 0 0 0 0 0 -2.7598 -1.2006 -2.4356 H 0 0 0 0 0 0 -1.6968 -2.4501 -3.0707 H 0 0 0 0 0 0 -2.3862 -2.6272 -1.4672 H 0 0 0 0 0 0 -0.3180 -0.5679 -2.3762 H 0 0 0 0 0 0 0.0141 -1.9133 -1.3232 H 0 0 0 0 0 0 -0.7957 -1.8949 1.1184 H 0 0 0 0 0 0 -1.7077 -0.5218 1.7272 H 0 0 0 0 0 0 -2.4719 -1.6635 0.6389 H 0 0 0 0 0 0 0.3016 4.3639 -1.7510 H 0 0 0 0 0 0 -0.4193 3.3452 -2.9976 H 0 0 0 0 0 0 -2.3283 3.5983 -0.2646 H 0 0 0 0 0 0 -3.7308 6.7313 -1.7790 H 0 0 0 0 0 0 -5.8807 7.6615 -1.0992 H 0 0 0 0 0 0 -6.5461 4.2937 1.5169 H 0 0 0 0 0 0 -4.3740 3.3396 0.8421 H 0 0 0 0 0 0 -8.0222 7.3527 -1.1803 H 0 0 0 0 0 0 -9.2991 7.6256 0.0030 H 0 0 0 0 0 0 1.9049 -0.2645 -0.4845 H 0 0 0 0 0 0 3.9466 -0.0652 -0.1498 H 0 0 0 0 0 0 6.1094 -1.2657 -0.0677 H 0 0 0 0 0 0 4.7612 -3.5112 3.3485 H 0 0 0 0 0 0 2.5786 -2.3216 3.2759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03312252 > 3_R_6_2_5_4 > 6_R_24_8_3_7 > -37.998 > 9.39804e-05 > 1 > 3_R_6_2_5_4 > 6_R_24_8_3_7 > 3_R_6_2_5_4 > 6_R_24_8_3_7 > ZINC03312252-1105 $$$$ ZINC03312254 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.5839 -1.9604 0.9383 C 0 0 0 0 0 0 -1.1621 -0.8788 1.9437 C 0 0 0 0 0 0 -1.5014 0.5618 1.5001 C 0 0 2 0 0 0 -1.0910 0.6771 0.4953 H 0 0 0 0 0 0 -0.7576 1.5792 2.3909 C 0 0 0 0 0 0 -3.0319 0.8398 1.4150 C 0 0 2 0 0 0 -3.4992 0.0167 0.8738 H 0 0 0 0 0 0 -3.3901 2.1158 0.6411 C 0 0 0 0 0 0 -3.8315 3.1402 1.1644 O 0 0 0 0 0 0 -3.1350 1.9644 -0.6632 O 0 0 0 0 0 0 -3.3757 3.0511 -1.5541 C 0 0 0 0 0 0 -2.9605 2.6673 -2.9778 C 0 0 0 0 0 0 -2.8442 3.5503 -3.8243 O 0 0 0 0 0 0 -2.7400 1.3593 -3.2041 N 0 0 0 0 0 0 -2.3384 0.6936 -4.3929 C 0 0 0 0 0 0 -2.4551 1.2561 -5.6865 C 0 0 0 0 0 0 -2.0484 0.5253 -6.8202 C 0 0 0 0 0 0 -1.5159 -0.7765 -6.6813 C 0 0 0 0 0 0 -1.4267 -1.3455 -5.3940 C 0 0 0 0 0 0 -1.8332 -0.6168 -4.2594 C 0 0 0 0 0 0 -1.0894 -1.5734 -7.8792 C 0 0 0 0 0 0 -1.1599 -2.7959 -7.9077 O 0 0 0 0 0 0 -0.5591 -0.8849 -8.8814 N 0 0 0 0 0 0 -3.6332 0.9052 2.7413 N 0 0 0 0 0 0 -4.3391 -0.0681 3.3197 C 0 0 0 0 0 0 -4.4873 -1.1803 2.8192 O 0 0 0 0 0 0 -4.8991 0.2596 4.6737 C 0 0 0 0 0 0 -5.3435 1.5671 4.9853 C 0 0 0 0 0 0 -5.8802 1.8512 6.2574 C 0 0 0 0 0 0 -5.9863 0.8327 7.2233 C 0 0 0 0 0 0 -5.5612 -0.4733 6.9156 C 0 0 0 0 0 0 -5.0248 -0.7591 5.6441 C 0 0 0 0 0 0 -6.6426 1.1838 8.7788 Cl 0 0 0 0 0 0 -2.6676 -2.0225 0.8393 H 0 0 0 0 0 0 -1.1606 -1.7766 -0.0493 H 0 0 0 0 0 0 -1.2391 -2.9415 1.2663 H 0 0 0 0 0 0 -1.6030 -1.0928 2.9179 H 0 0 0 0 0 0 -0.0838 -0.9623 2.0859 H 0 0 0 0 0 0 0.3206 1.4221 2.3470 H 0 0 0 0 0 0 -0.9430 2.6066 2.0763 H 0 0 0 0 0 0 -1.0546 1.4924 3.4366 H 0 0 0 0 0 0 -4.4336 3.3194 -1.5552 H 0 0 0 0 0 0 -2.8082 3.9319 -1.2473 H 0 0 0 0 0 0 -2.8240 0.7869 -2.3779 H 0 0 0 0 0 0 -2.8671 2.2427 -5.8372 H 0 0 0 0 0 0 -2.1664 0.9707 -7.7968 H 0 0 0 0 0 0 -1.0427 -2.3499 -5.2788 H 0 0 0 0 0 0 -1.7487 -1.0786 -3.2865 H 0 0 0 0 0 0 -0.4524 0.1118 -8.8013 H 0 0 0 0 0 0 -0.2357 -1.3973 -9.6851 H 0 0 0 0 0 0 -3.5805 1.7969 3.2080 H 0 0 0 0 0 0 -5.2899 2.3589 4.2518 H 0 0 0 0 0 0 -6.2180 2.8498 6.4932 H 0 0 0 0 0 0 -5.6506 -1.2563 7.6542 H 0 0 0 0 0 0 -4.7072 -1.7661 5.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03312254 > 3_S_6_2_5_4 > 6_R_24_8_3_7 > -37.5837 > 0.000101029 > 1 > 3_S_6_2_5_4 > 6_R_24_8_3_7 > 3_S_6_2_5_4 > 6_R_24_8_3_7 > ZINC03312254-1106 $$$$ ZINC03314263 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.0302 -1.3777 1.5205 C 0 0 0 0 0 0 -1.9908 -1.3704 0.5737 C 0 0 0 0 0 0 -1.1555 -0.2441 0.4488 C 0 0 0 0 0 0 -1.3492 0.8956 1.2670 C 0 0 0 0 0 0 -2.4004 0.8753 2.2235 C 0 0 0 0 0 0 -3.2333 -0.2564 2.3450 C 0 0 0 0 0 0 -2.6209 1.9860 3.0617 C 0 0 0 0 0 0 -1.7998 3.1216 2.9589 C 0 0 0 0 0 0 -0.7590 3.1513 2.0144 C 0 0 0 0 0 0 -0.5271 2.0508 1.1590 C 0 0 0 0 0 0 0.6096 2.1525 0.1440 C 0 0 0 0 0 0 0.1504 2.2526 -1.2812 C 0 0 0 0 0 0 0.4825 1.3872 -2.2461 N 0 0 0 0 0 0 -0.1551 1.8320 -3.4005 N 0 0 0 0 0 0 -0.8214 2.9383 -3.0550 C 0 0 0 0 0 0 -0.6424 3.2249 -1.7589 N 0 0 0 0 0 0 -1.1941 4.3189 -1.0552 N 0 0 0 0 0 0 -1.8169 3.9314 -4.1185 S 0 0 0 0 0 0 -1.7056 2.9133 -5.6321 C 0 0 0 0 0 0 -2.4836 3.4570 -6.8308 C 0 0 0 0 0 0 -2.6491 2.7336 -7.8098 O 0 0 0 0 0 0 -2.9484 4.7144 -6.7258 N 0 0 0 0 0 0 -3.6958 5.4886 -7.6533 C 0 0 0 0 0 0 -3.7532 5.2112 -9.0400 C 0 0 0 0 0 0 -4.5036 6.0360 -9.9009 C 0 0 0 0 0 0 -5.2112 7.1486 -9.3919 C 0 0 0 0 0 0 -5.1290 7.4398 -8.0144 C 0 0 0 0 0 0 -4.3788 6.6166 -7.1523 C 0 0 0 0 0 0 -6.0067 8.0430 -10.2967 C 0 0 0 0 0 0 -6.1532 9.2377 -10.0691 O 0 0 0 0 0 0 -6.6086 7.4519 -11.3204 N 0 0 0 0 0 0 -3.6700 -2.2432 1.6155 H 0 0 0 0 0 0 -1.8313 -2.2306 -0.0605 H 0 0 0 0 0 0 -0.3693 -0.2839 -0.2892 H 0 0 0 0 0 0 -4.0322 -0.2706 3.0719 H 0 0 0 0 0 0 -3.4186 1.9700 3.7901 H 0 0 0 0 0 0 -1.9688 3.9701 3.6062 H 0 0 0 0 0 0 -0.1397 4.0346 1.9465 H 0 0 0 0 0 0 1.2651 1.2877 0.2501 H 0 0 0 0 0 0 1.2296 3.0227 0.3596 H 0 0 0 0 0 0 -1.7829 4.8158 -1.7103 H 0 0 0 0 0 0 -1.7988 3.9325 -0.3423 H 0 0 0 0 0 0 -0.6596 2.8142 -5.9244 H 0 0 0 0 0 0 -2.0714 1.9091 -5.4141 H 0 0 0 0 0 0 -2.7797 5.1349 -5.8237 H 0 0 0 0 0 0 -3.2176 4.3776 -9.4691 H 0 0 0 0 0 0 -4.5149 5.8120 -10.9572 H 0 0 0 0 0 0 -5.6476 8.3020 -7.6182 H 0 0 0 0 0 0 -4.3383 6.8613 -6.1009 H 0 0 0 0 0 0 -6.5241 6.4570 -11.4409 H 0 0 0 0 0 0 -7.1753 8.0210 -11.9268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03314263 > -10.1058 > 0.000143298 > 1 > ZINC03314263-1107 $$$$ ZINC03317313 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.8123 5.8672 0.4804 C 0 0 0 0 0 0 3.6052 6.4146 0.7170 C 0 0 0 0 0 0 3.4198 7.8789 0.7322 C 0 0 0 0 0 0 3.8894 8.6475 -0.3554 C 0 0 0 0 0 0 3.7251 10.0460 -0.3734 C 0 0 0 0 0 0 3.0914 10.6948 0.7012 C 0 0 0 0 0 0 2.6257 9.9415 1.7970 C 0 0 0 0 0 0 2.7919 8.5425 1.8166 C 0 0 0 0 0 0 2.3525 7.8409 2.9024 O 0 0 0 0 0 0 2.9375 12.0498 0.6708 O 0 0 0 0 0 0 2.4440 5.6795 0.9033 N 0 0 0 0 0 0 2.4040 4.2913 0.8197 N 0 0 0 0 0 0 1.2332 3.6475 0.7485 C 0 0 0 0 0 0 0.1562 4.2427 0.7405 O 0 0 0 0 0 0 1.3102 2.1550 0.5981 C 0 0 0 0 0 0 0.3214 1.4747 -0.1441 C 0 0 0 0 0 0 0.3680 0.0745 -0.2865 C 0 0 0 0 0 0 1.4046 -0.6703 0.3162 C 0 0 0 0 0 0 2.3775 0.0037 1.0835 C 0 0 0 0 0 0 2.3318 1.4049 1.2258 C 0 0 0 0 0 0 1.4825 -2.0074 0.1974 N 0 0 0 0 0 0 0.8755 -3.0390 -1.0416 S 0 0 0 0 0 0 1.5879 -4.3100 -0.8491 O 0 0 0 0 0 0 -0.5903 -2.9523 -0.9793 O 0 0 0 0 0 0 1.4236 -2.3535 -2.5928 C 0 0 0 0 0 0 2.6611 -2.5157 -3.1577 C 0 0 0 0 0 0 2.7947 -1.8364 -4.4065 C 0 0 0 0 0 0 1.6538 -1.1683 -4.7729 C 0 0 0 0 0 0 0.3861 -1.3657 -3.5882 S 0 0 0 0 0 0 5.6786 6.4951 0.3240 H 0 0 0 0 0 0 4.9745 4.8017 0.4372 H 0 0 0 0 0 0 4.3711 8.1622 -1.1912 H 0 0 0 0 0 0 4.0838 10.6221 -1.2142 H 0 0 0 0 0 0 2.1436 10.4252 2.6334 H 0 0 0 0 0 0 2.5780 6.9231 2.8280 H 0 0 0 0 0 0 2.4953 12.3993 1.4293 H 0 0 0 0 0 0 1.5329 6.1346 0.8559 H 0 0 0 0 0 0 3.2904 3.8167 0.7570 H 0 0 0 0 0 0 -0.4835 2.0302 -0.6057 H 0 0 0 0 0 0 -0.4122 -0.4141 -0.8518 H 0 0 0 0 0 0 3.1689 -0.5471 1.5711 H 0 0 0 0 0 0 3.0807 1.8923 1.8326 H 0 0 0 0 0 0 2.1334 -2.4813 0.7997 H 0 0 0 0 0 0 3.4563 -3.0978 -2.7152 H 0 0 0 0 0 0 3.7082 -1.8649 -4.9837 H 0 0 0 0 0 0 1.4733 -0.5800 -5.6620 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC03317313 > -3.25947 > 9.03302e-05 > 1 > ZINC03317313-1108 $$$$ ZINC03318384 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -11.5214 6.3095 6.7997 C 0 0 0 0 0 0 -12.0189 6.6299 5.5088 O 0 0 0 0 0 0 -11.9220 5.6767 4.5196 C 0 0 0 0 0 0 -12.4356 6.0176 3.2536 C 0 0 0 0 0 0 -12.3772 5.1078 2.1813 C 0 0 0 0 0 0 -11.7944 3.8356 2.3597 C 0 0 0 0 0 0 -11.2898 3.4824 3.6273 C 0 0 0 0 0 0 -11.3482 4.3941 4.6992 C 0 0 0 0 0 0 -11.7136 2.9478 1.3536 N 0 0 0 0 0 0 -11.5512 3.2349 -0.3375 S 0 0 0 0 0 0 -12.8290 3.8122 -0.7798 O 0 0 0 0 0 0 -11.0487 1.9663 -0.8826 O 0 0 0 0 0 0 -10.2557 4.4687 -0.4269 C 0 0 0 0 0 0 -10.5625 5.7895 -0.8061 C 0 0 0 0 0 0 -9.5399 6.7579 -0.8415 C 0 0 0 0 0 0 -8.2182 6.4010 -0.5022 C 0 0 0 0 0 0 -7.9062 5.0690 -0.1350 C 0 0 0 0 0 0 -8.9385 4.1064 -0.0906 C 0 0 0 0 0 0 -6.5134 4.6743 0.2571 C 0 0 0 0 0 0 -6.3083 3.7978 1.0967 O 0 0 0 0 0 0 -5.5216 5.2819 -0.4035 N 0 0 0 0 0 0 -4.1932 4.9609 -0.1355 N 0 0 0 0 0 0 -3.1161 5.5184 -0.8058 C 0 0 0 0 0 0 -3.2376 6.4259 -1.7932 C 0 0 0 0 0 0 -1.8029 4.9915 -0.3832 C 0 0 0 0 0 0 -1.5552 4.6657 0.9653 C 0 0 0 0 0 0 -0.2872 4.1786 1.3246 C 0 0 0 0 0 0 0.7119 4.0028 0.4409 N 0 0 0 0 0 0 0.4777 4.3165 -0.8464 C 0 0 0 0 0 0 -0.7532 4.8150 -1.3043 C 0 0 0 0 0 0 -10.4512 6.1003 6.7739 H 0 0 0 0 0 0 -11.6747 7.1590 7.4651 H 0 0 0 0 0 0 -12.0473 5.4557 7.2291 H 0 0 0 0 0 0 -12.8847 6.9886 3.1058 H 0 0 0 0 0 0 -12.7961 5.3975 1.2291 H 0 0 0 0 0 0 -10.8434 2.5123 3.7901 H 0 0 0 0 0 0 -10.9440 4.0841 5.6503 H 0 0 0 0 0 0 -11.4550 2.0080 1.6039 H 0 0 0 0 0 0 -11.5803 6.0520 -1.0576 H 0 0 0 0 0 0 -9.7732 7.7762 -1.1193 H 0 0 0 0 0 0 -7.4526 7.1640 -0.5114 H 0 0 0 0 0 0 -8.7297 3.0875 0.2052 H 0 0 0 0 0 0 -5.6833 5.9583 -1.1325 H 0 0 0 0 0 0 -4.0464 4.2144 0.5379 H 0 0 0 0 0 0 -4.1926 6.7995 -2.1260 H 0 0 0 0 0 0 -2.3646 6.8212 -2.2922 H 0 0 0 0 0 0 -2.3064 4.8034 1.7283 H 0 0 0 0 0 0 -0.0684 3.9276 2.3521 H 0 0 0 0 0 0 1.2967 4.1646 -1.5340 H 0 0 0 0 0 0 -0.8821 5.0389 -2.3521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03318384 > -58.5503 > 6.41255e-05 > 1 > ZINC03318384-1109 $$$$ ZINC03320238 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.0257 -10.4350 -2.8317 C 0 0 0 0 0 0 -5.5292 -9.2377 -3.6108 C 0 0 0 0 0 0 -6.8967 -8.9009 -3.5866 C 0 0 0 0 0 0 -7.3617 -7.7900 -4.3138 C 0 0 0 0 0 0 -6.4659 -7.0061 -5.0709 C 0 0 0 0 0 0 -5.0924 -7.3453 -5.1018 C 0 0 0 0 0 0 -4.6320 -8.4603 -4.3702 C 0 0 0 0 0 0 -4.0981 -6.5119 -5.8929 C 0 0 0 0 0 0 -6.9119 -5.9409 -5.7569 N 0 0 0 0 0 0 -7.8946 -4.6610 -5.1638 S 0 0 0 0 0 0 -9.2482 -5.2153 -5.0119 O 0 0 0 0 0 0 -7.6179 -3.5312 -6.0619 O 0 0 0 0 0 0 -7.1798 -4.3284 -3.5567 C 0 0 0 0 0 0 -7.8655 -4.6997 -2.3848 C 0 0 0 0 0 0 -7.2666 -4.4745 -1.1293 C 0 0 0 0 0 0 -5.9876 -3.8839 -1.0533 C 0 0 0 0 0 0 -5.3022 -3.5024 -2.2325 C 0 0 0 0 0 0 -5.9072 -3.7337 -3.4864 C 0 0 0 0 0 0 -3.9251 -2.9120 -2.1796 C 0 0 0 0 0 0 -3.1089 -3.1294 -3.0718 O 0 0 0 0 0 0 -3.6846 -2.0993 -1.1455 N 0 0 0 0 0 0 -2.4249 -1.3985 -0.9411 C 0 0 0 0 0 0 -2.4353 -0.6326 0.3889 C 0 0 0 0 0 0 -1.1545 0.1081 0.6162 C 0 0 0 0 0 0 -0.1068 -0.2985 1.4034 C 0 0 0 0 0 0 0.8932 0.6589 1.3513 N 0 0 0 0 0 0 1.7679 0.5827 1.8486 H 0 0 0 0 0 0 0.5257 1.7067 0.5333 C 0 0 0 0 0 0 -0.7756 1.3775 0.0528 C 0 0 0 0 0 0 -1.3932 2.2998 -0.8241 C 0 0 0 0 0 0 -0.7451 3.4940 -1.2028 C 0 0 0 0 0 0 0.5402 3.7926 -0.7107 C 0 0 0 0 0 0 1.1806 2.8940 0.1629 C 0 0 0 0 0 0 -5.0129 -11.3194 -3.4691 H 0 0 0 0 0 0 -4.0141 -10.2612 -2.4637 H 0 0 0 0 0 0 -5.6650 -10.6398 -1.9725 H 0 0 0 0 0 0 -7.5969 -9.4932 -3.0158 H 0 0 0 0 0 0 -8.4153 -7.5500 -4.2937 H 0 0 0 0 0 0 -3.5835 -8.7206 -4.3879 H 0 0 0 0 0 0 -4.0890 -5.4838 -5.5287 H 0 0 0 0 0 0 -3.0856 -6.9052 -5.7997 H 0 0 0 0 0 0 -4.3588 -6.5070 -6.9513 H 0 0 0 0 0 0 -6.2855 -5.6091 -6.4698 H 0 0 0 0 0 0 -8.8376 -5.1659 -2.4589 H 0 0 0 0 0 0 -7.7831 -4.7693 -0.2269 H 0 0 0 0 0 0 -5.5311 -3.7462 -0.0834 H 0 0 0 0 0 0 -5.3949 -3.4695 -4.4009 H 0 0 0 0 0 0 -4.4365 -1.9361 -0.4961 H 0 0 0 0 0 0 -2.2583 -0.7117 -1.7734 H 0 0 0 0 0 0 -1.6021 -2.1161 -0.9554 H 0 0 0 0 0 0 -2.6137 -1.3259 1.2119 H 0 0 0 0 0 0 -3.2680 0.0719 0.4012 H 0 0 0 0 0 0 0.0064 -1.1963 1.9964 H 0 0 0 0 0 0 -2.3773 2.0813 -1.2091 H 0 0 0 0 0 0 -1.2363 4.1839 -1.8753 H 0 0 0 0 0 0 1.0329 4.7091 -1.0047 H 0 0 0 0 0 0 2.1660 3.1176 0.5417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03320238 > -24.5288 > 7.14421e-05 > 1 > ZINC03320238-1110 $$$$ ZINC03320537 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.7033 6.8532 -6.1965 C 0 0 0 0 0 0 -4.8293 5.8011 -6.5781 O 0 0 0 0 0 0 -4.8316 5.3959 -7.8991 C 0 0 0 0 0 0 -5.6588 5.9678 -8.8982 C 0 0 0 0 0 0 -5.6034 5.5004 -10.2246 C 0 0 0 0 0 0 -4.7232 4.4593 -10.5678 C 0 0 0 0 0 0 -3.8971 3.8833 -9.5855 C 0 0 0 0 0 0 -3.9489 4.3483 -8.2492 C 0 0 0 0 0 0 -3.1556 3.8321 -7.1910 N 0 0 0 0 0 0 -2.2492 2.8415 -7.1660 C 0 0 0 0 0 0 -1.9282 2.1636 -8.1386 O 0 0 0 0 0 0 -1.5808 2.5598 -5.8195 C 0 0 0 0 0 0 -2.2315 3.5302 -4.4141 S 0 0 0 0 0 0 -1.2093 2.8739 -3.1375 C 0 0 0 0 0 0 -0.2309 1.9754 -3.2885 N 0 0 0 0 0 0 0.2924 1.7550 -2.0176 N 0 0 0 0 0 0 -0.4123 2.5309 -1.1860 C 0 0 0 0 0 0 -1.3353 3.2396 -1.8551 N 0 0 0 0 0 0 -2.2631 4.1687 -1.3334 N 0 0 0 0 0 0 -0.1946 2.6043 0.2968 C 0 0 0 0 0 0 -1.4192 2.2232 1.1260 C 0 0 0 0 0 0 -2.0825 3.2429 1.8449 C 0 0 0 0 0 0 -3.2227 2.9552 2.6152 C 0 0 0 0 0 0 -3.7123 1.6396 2.6785 C 0 0 0 0 0 0 -3.0603 0.6076 1.9753 C 0 0 0 0 0 0 -1.9057 0.8888 1.1954 C 0 0 0 0 0 0 -1.2750 -0.1778 0.5096 C 0 0 0 0 0 0 -1.7844 -1.4876 0.5914 C 0 0 0 0 0 0 -2.9295 -1.7535 1.3627 C 0 0 0 0 0 0 -3.5653 -0.7069 2.0545 C 0 0 0 0 0 0 -5.4757 7.7753 -6.7331 H 0 0 0 0 0 0 -6.7473 6.5848 -6.3633 H 0 0 0 0 0 0 -5.5814 7.0536 -5.1321 H 0 0 0 0 0 0 -6.3464 6.7682 -8.6742 H 0 0 0 0 0 0 -6.2371 5.9416 -10.9803 H 0 0 0 0 0 0 -4.6785 4.0992 -11.5855 H 0 0 0 0 0 0 -3.2335 3.0874 -9.8855 H 0 0 0 0 0 0 -3.3117 4.2867 -6.3012 H 0 0 0 0 0 0 -0.5127 2.7528 -5.9250 H 0 0 0 0 0 0 -1.6918 1.4970 -5.6012 H 0 0 0 0 0 0 -2.8108 4.4980 -2.1174 H 0 0 0 0 0 0 -2.8870 3.6497 -0.7300 H 0 0 0 0 0 0 0.6402 1.9580 0.5694 H 0 0 0 0 0 0 0.1237 3.6180 0.5403 H 0 0 0 0 0 0 -1.7221 4.2611 1.8043 H 0 0 0 0 0 0 -3.7227 3.7438 3.1590 H 0 0 0 0 0 0 -4.5888 1.4256 3.2728 H 0 0 0 0 0 0 -0.3932 -0.0208 -0.0922 H 0 0 0 0 0 0 -1.2930 -2.2894 0.0590 H 0 0 0 0 0 0 -3.3190 -2.7594 1.4246 H 0 0 0 0 0 0 -4.4432 -0.9195 2.6470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03320537 > 11.4851 > 0.000100966 > 1 > ZINC03320537-1111 $$$$ ZINC03324854 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.0765 6.8604 -1.2586 C 0 0 0 0 0 0 2.9683 5.8183 -1.0992 C 0 0 0 0 0 0 3.5441 4.6312 -0.5743 O 0 0 0 0 0 0 2.7239 3.5460 -0.3561 C 0 0 0 0 0 0 3.3299 2.3813 0.1521 C 0 0 0 0 0 0 2.5733 1.2220 0.4072 C 0 0 0 0 0 0 1.1824 1.2075 0.1490 C 0 0 0 0 0 0 0.5700 2.3757 -0.3504 C 0 0 0 0 0 0 1.3299 3.5338 -0.6050 C 0 0 0 0 0 0 0.3451 0.0862 0.3964 N 0 0 0 0 0 0 0.6747 -1.2005 0.6001 C 0 0 0 0 0 0 1.8083 -1.6650 0.4976 O 0 0 0 0 0 0 -0.4961 -2.1045 0.8627 C 0 0 0 0 0 0 -1.5999 -1.6680 1.6315 C 0 0 0 0 0 0 -2.6867 -2.5302 1.8757 C 0 0 0 0 0 0 -2.6860 -3.8466 1.3567 C 0 0 0 0 0 0 -1.5705 -4.2913 0.6174 C 0 0 0 0 0 0 -0.4846 -3.4282 0.3736 C 0 0 0 0 0 0 -3.7363 -4.7769 1.5744 N 0 0 0 0 0 0 -5.0234 -4.5499 1.8949 C 0 0 0 0 0 0 -5.5204 -3.4373 2.0647 O 0 0 0 0 0 0 -5.9084 -5.7867 2.0405 C 0 0 0 0 0 0 -5.9138 -6.5912 0.7500 C 0 0 0 0 0 0 -6.7276 -6.2618 -0.3634 C 0 0 0 0 0 0 -7.6106 -5.1548 -0.3836 C 0 0 0 0 0 0 -8.3852 -4.8907 -1.5301 C 0 0 0 0 0 0 -8.2831 -5.7224 -2.6617 C 0 0 0 0 0 0 -7.4029 -6.8233 -2.6558 C 0 0 0 0 0 0 -6.6219 -7.0958 -1.5052 C 0 0 0 0 0 0 -5.7105 -8.1782 -1.4401 C 0 0 0 0 0 0 -5.5779 -9.0331 -2.4921 O 0 0 0 0 0 0 -4.9534 -8.4150 -0.3464 N 0 0 0 0 0 0 -6.2957 -8.9450 -3.0927 H 0 0 0 0 0 0 -5.0538 -7.6370 0.7342 N 0 0 0 0 0 0 4.5461 7.0793 -0.2994 H 0 0 0 0 0 0 4.8517 6.5036 -1.9370 H 0 0 0 0 0 0 3.6816 7.7935 -1.6604 H 0 0 0 0 0 0 2.5073 5.6220 -2.0685 H 0 0 0 0 0 0 2.2005 6.1998 -0.4244 H 0 0 0 0 0 0 4.3916 2.3782 0.3507 H 0 0 0 0 0 0 3.0848 0.3593 0.8071 H 0 0 0 0 0 0 -0.4913 2.3955 -0.5503 H 0 0 0 0 0 0 0.8183 4.4014 -0.9916 H 0 0 0 0 0 0 -0.6462 0.2595 0.3883 H 0 0 0 0 0 0 -1.6195 -0.6754 2.0572 H 0 0 0 0 0 0 -3.5060 -2.1653 2.4773 H 0 0 0 0 0 0 -1.5371 -5.2983 0.2259 H 0 0 0 0 0 0 0.3644 -3.7833 -0.1945 H 0 0 0 0 0 0 -3.5125 -5.7456 1.3842 H 0 0 0 0 0 0 -5.5321 -6.3959 2.8632 H 0 0 0 0 0 0 -6.9226 -5.5002 2.3169 H 0 0 0 0 0 0 -7.6941 -4.4872 0.4621 H 0 0 0 0 0 0 -9.0549 -4.0414 -1.5457 H 0 0 0 0 0 0 -8.8765 -5.5054 -3.5395 H 0 0 0 0 0 0 -7.3284 -7.4270 -3.5452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 32 34 2 0 0 0 M END > ZINC03324854 > 22.8358 > 0.000122062 > 1 > ZINC03324854-1112 $$$$ ZINC03324854 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.0765 6.8604 -1.2586 C 0 0 0 0 0 0 2.9683 5.8183 -1.0992 C 0 0 0 0 0 0 3.5441 4.6312 -0.5743 O 0 0 0 0 0 0 2.7239 3.5460 -0.3561 C 0 0 0 0 0 0 3.3299 2.3813 0.1521 C 0 0 0 0 0 0 2.5733 1.2220 0.4072 C 0 0 0 0 0 0 1.1824 1.2075 0.1490 C 0 0 0 0 0 0 0.5700 2.3757 -0.3504 C 0 0 0 0 0 0 1.3299 3.5338 -0.6050 C 0 0 0 0 0 0 0.3451 0.0862 0.3964 N 0 0 0 0 0 0 0.6747 -1.2005 0.6001 C 0 0 0 0 0 0 1.8083 -1.6650 0.4976 O 0 0 0 0 0 0 -0.4961 -2.1045 0.8627 C 0 0 0 0 0 0 -1.5999 -1.6680 1.6315 C 0 0 0 0 0 0 -2.6867 -2.5302 1.8757 C 0 0 0 0 0 0 -2.6860 -3.8466 1.3567 C 0 0 0 0 0 0 -1.5705 -4.2913 0.6174 C 0 0 0 0 0 0 -0.4846 -3.4282 0.3736 C 0 0 0 0 0 0 -3.7363 -4.7769 1.5744 N 0 0 0 0 0 0 -5.0234 -4.5499 1.8949 C 0 0 0 0 0 0 -5.5204 -3.4373 2.0647 O 0 0 0 0 0 0 -5.9084 -5.7867 2.0405 C 0 0 0 0 0 0 -5.9138 -6.5912 0.7500 C 0 0 0 0 0 0 -6.7276 -6.2618 -0.3634 C 0 0 0 0 0 0 -7.6106 -5.1548 -0.3836 C 0 0 0 0 0 0 -8.3852 -4.8907 -1.5301 C 0 0 0 0 0 0 -8.2831 -5.7224 -2.6617 C 0 0 0 0 0 0 -7.4029 -6.8233 -2.6558 C 0 0 0 0 0 0 -6.6219 -7.0958 -1.5052 C 0 0 0 0 0 0 -5.7105 -8.1782 -1.4401 C 0 0 0 0 0 0 -5.5779 -9.0331 -2.4921 O 0 0 0 0 0 0 -4.9534 -8.4150 -0.3464 N 0 0 0 0 0 0 -6.2957 -8.9450 -3.0927 H 0 0 0 0 0 0 -5.0538 -7.6370 0.7342 N 0 0 0 0 0 0 4.5461 7.0793 -0.2994 H 0 0 0 0 0 0 4.8517 6.5036 -1.9370 H 0 0 0 0 0 0 3.6816 7.7935 -1.6604 H 0 0 0 0 0 0 2.5073 5.6220 -2.0685 H 0 0 0 0 0 0 2.2005 6.1998 -0.4244 H 0 0 0 0 0 0 4.3916 2.3782 0.3507 H 0 0 0 0 0 0 3.0848 0.3593 0.8071 H 0 0 0 0 0 0 -0.4913 2.3955 -0.5503 H 0 0 0 0 0 0 0.8183 4.4014 -0.9916 H 0 0 0 0 0 0 -0.6462 0.2595 0.3883 H 0 0 0 0 0 0 -1.6195 -0.6754 2.0572 H 0 0 0 0 0 0 -3.5060 -2.1653 2.4773 H 0 0 0 0 0 0 -1.5371 -5.2983 0.2259 H 0 0 0 0 0 0 0.3644 -3.7833 -0.1945 H 0 0 0 0 0 0 -3.5125 -5.7456 1.3842 H 0 0 0 0 0 0 -5.5321 -6.3959 2.8632 H 0 0 0 0 0 0 -6.9226 -5.5002 2.3169 H 0 0 0 0 0 0 -7.6941 -4.4872 0.4621 H 0 0 0 0 0 0 -9.0549 -4.0414 -1.5457 H 0 0 0 0 0 0 -8.8765 -5.5054 -3.5395 H 0 0 0 0 0 0 -7.3284 -7.4270 -3.5452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 32 34 2 0 0 0 M END > ZINC03324854 > 22.8358 > 0.000122062 > 1 > ZINC03324854-1113 $$$$ ZINC03326284 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.7157 -7.8310 3.3889 C 0 0 0 0 0 0 2.6743 -7.1794 2.4017 C 0 0 0 0 0 0 3.5279 -7.8695 1.8520 O 0 0 0 0 0 0 2.4955 -5.8630 2.1967 N 0 0 0 0 0 0 3.2110 -4.9705 1.3497 C 0 0 0 0 0 0 4.4762 -5.2602 0.7855 C 0 0 0 0 0 0 5.1171 -4.3168 -0.0381 C 0 0 0 0 0 0 4.5120 -3.0737 -0.2975 C 0 0 0 0 0 0 3.2630 -2.7557 0.2747 C 0 0 0 0 0 0 2.6167 -3.7160 1.0918 C 0 0 0 0 0 0 2.7100 -1.4831 -0.0382 N 0 0 0 0 0 0 1.7479 -0.7903 0.5943 C 0 0 0 0 0 0 1.1013 -1.1915 1.5604 O 0 0 0 0 0 0 1.4433 0.5474 -0.0117 C 0 0 0 0 0 0 2.4744 1.3823 -0.5081 C 0 0 0 0 0 0 2.1715 2.6532 -1.0398 C 0 0 0 0 0 0 0.8373 3.1050 -1.0702 C 0 0 0 0 0 0 -0.1867 2.2789 -0.5701 C 0 0 0 0 0 0 0.1093 1.0089 -0.0412 C 0 0 0 0 0 0 -1.8803 2.8611 -0.5466 S 0 0 0 0 0 0 -1.9604 4.2014 -1.1464 O 0 0 0 0 0 0 -2.7732 1.7705 -0.9619 O 0 0 0 0 0 0 -2.1811 3.0700 1.1274 N 0 0 0 0 0 0 -1.3341 3.6200 2.0064 C 0 0 0 0 0 0 -0.9358 4.9664 1.8876 C 0 0 0 0 0 0 -0.0280 5.5135 2.8130 C 0 0 0 0 0 0 0.4801 4.7134 3.8540 C 0 0 0 0 0 0 0.0844 3.3659 3.9695 C 0 0 0 0 0 0 -0.8269 2.8060 3.0407 C 0 0 0 0 0 0 -1.2519 1.4934 3.0674 O 0 0 0 0 0 0 -0.5319 0.5802 3.8827 C 0 0 0 0 0 0 0.6879 -7.7503 3.0353 H 0 0 0 0 0 0 1.9522 -8.8893 3.5043 H 0 0 0 0 0 0 1.7922 -7.3582 4.3679 H 0 0 0 0 0 0 1.7138 -5.4574 2.6859 H 0 0 0 0 0 0 4.9782 -6.1983 0.9699 H 0 0 0 0 0 0 6.0790 -4.5515 -0.4702 H 0 0 0 0 0 0 5.0250 -2.3666 -0.9333 H 0 0 0 0 0 0 1.6480 -3.5098 1.5200 H 0 0 0 0 0 0 3.1256 -1.0010 -0.8180 H 0 0 0 0 0 0 3.5076 1.0675 -0.4659 H 0 0 0 0 0 0 2.9623 3.2893 -1.4117 H 0 0 0 0 0 0 0.5929 4.0824 -1.4615 H 0 0 0 0 0 0 -0.6930 0.4014 0.3548 H 0 0 0 0 0 0 -2.5571 2.2122 1.5027 H 0 0 0 0 0 0 -1.3286 5.5806 1.0890 H 0 0 0 0 0 0 0.2742 6.5470 2.7242 H 0 0 0 0 0 0 1.1746 5.1344 4.5669 H 0 0 0 0 0 0 0.4912 2.7812 4.7800 H 0 0 0 0 0 0 0.5371 0.6054 3.6660 H 0 0 0 0 0 0 -0.6906 0.7836 4.9423 H 0 0 0 0 0 0 -0.8818 -0.4328 3.6841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03326284 > -18.2587 > 7.38634e-05 > 1 > ZINC03326284-1114 $$$$ ZINC03329775 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.9253 2.9178 1.9977 C 0 0 0 0 0 0 -1.0555 1.8218 1.1240 C 0 0 0 0 0 0 0.0939 1.1768 0.6262 C 0 0 0 0 0 0 1.3835 1.6274 0.9888 C 0 0 0 0 0 0 1.5036 2.7197 1.8812 C 0 0 0 0 0 0 0.3540 3.3646 2.3791 C 0 0 0 0 0 0 2.5819 0.9151 0.4551 C 0 0 0 0 0 0 2.5618 -0.3012 0.2633 O 0 0 0 0 0 0 3.8041 1.7205 0.1587 C 0 0 0 0 0 0 3.7222 3.0442 -0.3340 C 0 0 0 0 0 0 4.8925 3.7754 -0.6204 C 0 0 0 0 0 0 6.1660 3.1946 -0.4186 C 0 0 0 0 0 0 6.2469 1.8633 0.0423 C 0 0 0 0 0 0 5.0769 1.1324 0.3286 C 0 0 0 0 0 0 7.4249 3.9506 -0.7333 C 0 0 0 0 0 0 8.4370 3.3753 -1.1250 O 0 0 0 0 0 0 7.3828 5.2653 -0.4910 N 0 0 0 0 0 0 8.5132 6.1614 -0.6951 C 0 0 0 0 0 0 8.1380 7.6106 -0.3546 C 0 0 0 0 0 0 9.3006 8.5628 -0.5594 C 0 0 0 0 0 0 10.1946 8.8263 0.5018 C 0 0 0 0 0 0 11.2780 9.7071 0.3099 C 0 0 0 0 0 0 11.4667 10.3178 -0.9441 C 0 0 0 0 0 0 10.5788 10.0629 -2.0068 C 0 0 0 0 0 0 9.4955 9.1821 -1.8137 C 0 0 0 0 0 0 12.8342 11.4519 -1.1679 S 0 0 0 0 0 0 14.0983 10.7570 -0.8957 O 0 0 0 0 0 0 12.6252 12.2030 -2.4125 O 0 0 0 0 0 0 12.6105 12.5674 0.0944 N 0 0 0 0 0 0 -1.8074 3.4099 2.3819 H 0 0 0 0 0 0 -2.0372 1.4717 0.8383 H 0 0 0 0 0 0 -0.0151 0.3304 -0.0386 H 0 0 0 0 0 0 2.4788 3.0644 2.1957 H 0 0 0 0 0 0 0.4530 4.1983 3.0594 H 0 0 0 0 0 0 2.7583 3.5019 -0.5093 H 0 0 0 0 0 0 4.8005 4.7770 -1.0146 H 0 0 0 0 0 0 7.2148 1.3982 0.1730 H 0 0 0 0 0 0 5.1591 0.1117 0.6773 H 0 0 0 0 0 0 6.5262 5.6379 -0.1158 H 0 0 0 0 0 0 9.3493 5.8324 -0.0748 H 0 0 0 0 0 0 8.8455 6.0921 -1.7329 H 0 0 0 0 0 0 7.3004 7.9384 -0.9721 H 0 0 0 0 0 0 7.8030 7.6801 0.6814 H 0 0 0 0 0 0 10.0574 8.3538 1.4642 H 0 0 0 0 0 0 11.9715 9.9181 1.1114 H 0 0 0 0 0 0 10.7360 10.5409 -2.9631 H 0 0 0 0 0 0 8.8196 8.9833 -2.6335 H 0 0 0 0 0 0 11.8427 13.1862 -0.1551 H 0 0 0 0 0 0 13.4741 13.0945 0.2026 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03329775 > 6.91219 > 6.70566e-05 > 1 > ZINC03329775-1115 $$$$ ZINC03333314 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.3610 6.0401 -12.3734 C 0 0 0 0 0 0 -4.5629 5.3409 -11.4300 O 0 0 0 0 0 0 -4.6525 5.7016 -10.1032 C 0 0 0 0 0 0 -5.4907 6.7311 -9.6142 C 0 0 0 0 0 0 -5.5193 7.0356 -8.2406 C 0 0 0 0 0 0 -4.7120 6.3179 -7.3255 C 0 0 0 0 0 0 -3.8751 5.2879 -7.8080 C 0 0 0 0 0 0 -3.8502 4.9884 -9.1916 C 0 0 0 0 0 0 -3.0966 4.6181 -6.8264 N 0 0 0 0 0 0 -2.2422 3.5869 -6.9266 C 0 0 0 0 0 0 -1.9674 3.0066 -7.9731 O 0 0 0 0 0 0 -1.5742 3.1242 -5.6309 C 0 0 0 0 0 0 -2.1896 3.9333 -4.1120 S 0 0 0 0 0 0 -1.1817 3.0958 -2.9337 C 0 0 0 0 0 0 -0.2224 2.2042 -3.2023 N 0 0 0 0 0 0 0.2960 1.8103 -1.9719 N 0 0 0 0 0 0 -0.3924 2.4866 -1.0451 C 0 0 0 0 0 0 -1.3001 3.2951 -1.6145 N 0 0 0 0 0 0 -2.2084 4.1678 -0.9746 N 0 0 0 0 0 0 -0.1733 2.3625 0.4342 C 0 0 0 0 0 0 -1.4068 1.9065 1.2108 C 0 0 0 0 0 0 -2.0447 2.8396 2.0587 C 0 0 0 0 0 0 -3.1916 2.4817 2.7887 C 0 0 0 0 0 0 -3.7133 1.1814 2.6817 C 0 0 0 0 0 0 -3.0869 0.2343 1.8478 C 0 0 0 0 0 0 -1.9258 0.5866 1.1074 C 0 0 0 0 0 0 -1.3215 -0.3965 0.2864 C 0 0 0 0 0 0 -1.8630 -1.6930 0.1984 C 0 0 0 0 0 0 -3.0143 -2.0293 0.9323 C 0 0 0 0 0 0 -3.6241 -1.0666 1.7567 C 0 0 0 0 0 0 -4.6868 6.5616 -5.9658 O 0 0 0 0 0 0 -5.5170 7.5926 -5.4517 C 0 0 0 0 0 0 -6.4245 5.9206 -12.1622 H 0 0 0 0 0 0 -5.1125 7.1019 -12.3965 H 0 0 0 0 0 0 -5.1759 5.6370 -13.3690 H 0 0 0 0 0 0 -6.1229 7.3047 -10.2740 H 0 0 0 0 0 0 -6.1734 7.8291 -7.9154 H 0 0 0 0 0 0 -3.2183 4.2094 -9.5885 H 0 0 0 0 0 0 -3.2226 4.9732 -5.8879 H 0 0 0 0 0 0 -0.5017 3.2992 -5.7221 H 0 0 0 0 0 0 -1.7140 2.0461 -5.5427 H 0 0 0 0 0 0 -2.7526 4.6031 -1.7077 H 0 0 0 0 0 0 -2.8398 3.5883 -0.4376 H 0 0 0 0 0 0 0.6457 1.6667 0.6186 H 0 0 0 0 0 0 0.1690 3.3284 0.8057 H 0 0 0 0 0 0 -1.6595 3.8453 2.1499 H 0 0 0 0 0 0 -3.6719 3.2046 3.4323 H 0 0 0 0 0 0 -4.5947 0.9132 3.2459 H 0 0 0 0 0 0 -0.4362 -0.1840 -0.2927 H 0 0 0 0 0 0 -1.3915 -2.4303 -0.4355 H 0 0 0 0 0 0 -3.4283 -3.0248 0.8638 H 0 0 0 0 0 0 -4.5069 -1.3332 2.3193 H 0 0 0 0 0 0 -6.5717 7.3862 -5.6390 H 0 0 0 0 0 0 -5.3816 7.6583 -4.3722 H 0 0 0 0 0 0 -5.2564 8.5633 -5.8757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03333314 > 13.5346 > 6.6197e-05 > 1 > ZINC03333314-1116 $$$$ ZINC03334198 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.1091 -8.4278 1.8930 C 0 0 0 0 0 0 -0.6002 -9.6028 1.2913 C 0 0 0 0 0 0 -1.5389 -9.5139 0.2464 C 0 0 0 0 0 0 -1.9746 -8.2486 -0.1842 C 0 0 0 0 0 0 -1.4949 -7.0418 0.4041 C 0 0 0 0 0 0 -0.5532 -7.1634 1.4526 C 0 0 0 0 0 0 -2.1286 -5.9347 -0.2625 C 0 0 0 0 0 0 -2.9603 -6.4734 -1.2109 C 0 0 0 0 0 0 -2.8647 -7.8548 -1.1615 N 0 0 0 0 0 0 -3.3884 -8.4727 -1.7631 H 0 0 0 0 0 0 -1.9249 -4.4754 0.0111 C 0 0 0 0 0 0 -0.7119 -3.9147 -0.7524 C 0 0 0 0 0 0 -0.4402 -2.4382 -0.4519 C 0 0 0 0 0 0 -1.3681 -1.6936 -0.1433 O 0 0 0 0 0 0 0.8445 -2.0512 -0.5362 N 0 0 0 0 0 0 1.4005 -0.7616 -0.3205 C 0 0 0 0 0 0 0.6653 0.4389 -0.4861 C 0 0 0 0 0 0 1.2852 1.6865 -0.2750 C 0 0 0 0 0 0 2.6424 1.7388 0.0917 C 0 0 0 0 0 0 3.3857 0.5545 0.2506 C 0 0 0 0 0 0 2.7660 -0.6928 0.0358 C 0 0 0 0 0 0 3.4156 3.3254 0.3977 S 0 0 0 0 0 0 4.6282 3.1079 1.1996 O 0 0 0 0 0 0 3.4662 4.0780 -0.8621 O 0 0 0 0 0 0 2.2785 4.1167 1.3996 N 0 0 1 0 0 0 2.0722 3.6363 2.7623 C 0 0 0 0 0 0 1.6737 4.7650 3.6572 C 0 0 0 0 0 0 1.0640 4.8207 4.8797 C 0 0 0 0 0 0 0.9666 6.1988 5.2197 C 0 0 0 0 0 0 1.5275 6.8848 4.1804 C 0 0 0 0 0 0 1.9652 6.0261 3.2200 O 0 0 0 0 0 0 0.6091 -8.4968 2.6983 H 0 0 0 0 0 0 -0.2583 -10.5699 1.6333 H 0 0 0 0 0 0 -1.9198 -10.4109 -0.2169 H 0 0 0 0 0 0 -0.1755 -6.2688 1.9229 H 0 0 0 0 0 0 -3.6132 -5.9775 -1.9169 H 0 0 0 0 0 0 -1.7922 -4.3136 1.0818 H 0 0 0 0 0 0 -2.8220 -3.9170 -0.2613 H 0 0 0 0 0 0 -0.8696 -4.0213 -1.8259 H 0 0 0 0 0 0 0.1718 -4.5030 -0.5025 H 0 0 0 0 0 0 1.5042 -2.7892 -0.7225 H 0 0 0 0 0 0 -0.3739 0.4257 -0.7813 H 0 0 0 0 0 0 0.7299 2.6055 -0.3953 H 0 0 0 0 0 0 4.4266 0.6116 0.5351 H 0 0 0 0 0 0 3.3487 -1.5943 0.1590 H 0 0 0 0 0 0 2.4256 5.1257 1.3924 H 0 0 0 0 0 0 1.3102 2.8565 2.7600 H 0 0 0 0 0 0 2.9913 3.1884 3.1424 H 0 0 0 0 0 0 0.7283 3.9728 5.4590 H 0 0 0 0 0 0 0.5412 6.6345 6.1124 H 0 0 0 0 0 0 1.6902 7.9330 3.9724 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC03334198 > -22.0483 > 9.8357e-05 > 1 > 25_R_22_26_46 > 25_R_22_26_46 > ZINC03334198-1117 $$$$ ZINC03334594 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.9420 -5.2597 -8.0005 C 0 0 0 0 0 0 -2.8699 -4.5502 -7.0359 C 0 0 0 0 0 0 -3.3304 -5.2166 -5.8798 C 0 0 0 0 0 0 -4.1972 -4.5583 -4.9847 C 0 0 0 0 0 0 -4.6039 -3.2375 -5.2524 C 0 0 0 0 0 0 -4.1475 -2.5651 -6.4024 C 0 0 0 0 0 0 -3.2806 -3.2249 -7.2967 C 0 0 0 0 0 0 -5.6772 -2.4003 -4.0886 S 0 0 0 0 0 0 -6.9088 -3.1825 -3.9254 O 0 0 0 0 0 0 -5.7244 -0.9703 -4.4259 O 0 0 0 0 0 0 -4.8182 -2.5358 -2.6211 N 0 0 1 0 0 0 -3.6001 -1.7434 -2.4580 C 0 0 0 0 0 0 -3.1577 -1.6448 -1.0036 C 0 0 0 0 0 0 -3.9035 -1.9766 -0.0810 O 0 0 0 0 0 0 -1.9316 -1.1626 -0.8702 O 0 0 0 0 0 0 -1.4017 -1.0145 0.4355 C 0 0 0 0 0 0 -0.0247 -0.3963 0.3953 C 0 0 0 0 0 0 0.9988 -1.2439 0.4091 N 0 0 0 0 0 0 2.1478 -0.6148 0.3100 C 0 0 0 0 0 0 2.3770 0.6765 0.2224 N 0 0 0 0 0 0 1.2540 1.3799 0.2207 C 0 0 0 0 0 0 0.0178 0.9294 0.3002 N 0 0 0 0 0 0 1.3265 2.7482 0.1216 N 0 0 0 0 0 0 2.3060 3.6393 -0.1352 C 0 0 0 0 0 0 3.5880 3.5114 0.4453 C 0 0 0 0 0 0 4.5901 4.4652 0.1871 C 0 0 0 0 0 0 4.3175 5.5625 -0.6493 C 0 0 0 0 0 0 3.0412 5.7046 -1.2245 C 0 0 0 0 0 0 2.0323 4.7510 -0.9707 C 0 0 0 0 0 0 0.6652 4.9329 -1.6095 C 0 0 0 0 0 0 3.2464 -1.4124 0.3082 N 0 0 0 0 0 0 -2.5203 -5.7863 -8.7601 H 0 0 0 0 0 0 -1.2826 -4.5504 -8.5016 H 0 0 0 0 0 0 -1.3181 -5.9864 -7.4792 H 0 0 0 0 0 0 -3.0237 -6.2326 -5.6753 H 0 0 0 0 0 0 -4.5576 -5.0534 -4.0944 H 0 0 0 0 0 0 -4.4656 -1.5501 -6.5921 H 0 0 0 0 0 0 -2.9349 -2.7098 -8.1818 H 0 0 0 0 0 0 -5.4504 -2.3784 -1.8358 H 0 0 0 0 0 0 -3.7691 -0.7293 -2.8222 H 0 0 0 0 0 0 -2.8019 -2.1767 -3.0613 H 0 0 0 0 0 0 -1.3501 -1.9869 0.9280 H 0 0 0 0 0 0 -2.0575 -0.3821 1.0363 H 0 0 0 0 0 0 0.4039 3.1338 0.0272 H 0 0 0 0 0 0 3.8139 2.6795 1.0961 H 0 0 0 0 0 0 5.5669 4.3529 0.6337 H 0 0 0 0 0 0 5.0861 6.2956 -0.8481 H 0 0 0 0 0 0 2.8420 6.5523 -1.8636 H 0 0 0 0 0 0 -0.0922 5.1023 -0.8440 H 0 0 0 0 0 0 0.6529 5.7846 -2.2897 H 0 0 0 0 0 0 0.3916 4.0457 -2.1816 H 0 0 0 0 0 0 3.1256 -2.3679 0.5976 H 0 0 0 0 0 0 4.1372 -0.9643 0.4432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03334594 > -256.954 > 6.66581e-05 > 1 > 11_R_8_12_39 > 11_R_8_12_39 > ZINC03334594-1118 $$$$ ZINC03335059 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1163 4.9778 4.3486 C 0 0 0 0 0 0 -0.2173 4.0353 3.2106 C 0 0 0 0 0 0 0.3507 4.2398 1.9346 C 0 0 0 0 0 0 0.0397 3.3640 0.8753 C 0 0 0 0 0 0 -0.8400 2.2874 1.0964 C 0 0 0 0 0 0 -1.4150 2.0802 2.3652 C 0 0 0 0 0 0 -1.1025 2.9565 3.4237 C 0 0 0 0 0 0 -1.2076 1.1641 -0.2506 S 0 0 0 0 0 0 -1.2597 1.9181 -1.5110 O 0 0 0 0 0 0 -2.2829 0.2402 0.1395 O 0 0 0 0 0 0 0.2209 0.2080 -0.3803 N 0 0 0 0 0 0 0.9173 -0.4171 0.5847 C 0 0 0 0 0 0 2.3062 -0.5934 0.4218 C 0 0 0 0 0 0 3.0645 -1.2344 1.4204 C 0 0 0 0 0 0 2.4484 -1.7151 2.5973 C 0 0 0 0 0 0 1.0532 -1.5561 2.7446 C 0 0 0 0 0 0 0.2935 -0.9131 1.7490 C 0 0 0 0 0 0 3.2444 -2.3933 3.6373 C 0 0 0 0 0 0 2.7822 -3.4755 4.2922 C 0 0 0 0 0 0 4.4627 -1.7909 3.9089 N 0 0 0 0 0 0 5.3207 -2.2243 4.9110 N 0 0 0 0 0 0 6.3346 -1.4451 5.3085 C 0 0 0 0 0 0 6.5670 -0.3553 4.7844 O 0 0 0 0 0 0 7.2326 -1.9971 6.3726 C 0 0 0 0 0 0 8.6009 -1.6637 6.3928 C 0 0 0 0 0 0 9.4138 -2.1823 7.4179 C 0 0 0 0 0 0 8.8245 -3.0045 8.3928 C 0 0 0 0 0 0 7.5142 -3.3164 8.3942 N 0 0 0 0 0 0 6.7402 -2.8109 7.4129 C 0 0 0 0 0 0 -0.5920 5.8064 4.3712 H 0 0 0 0 0 0 0.0721 4.4620 5.3084 H 0 0 0 0 0 0 1.1205 5.3873 4.2348 H 0 0 0 0 0 0 1.0248 5.0670 1.7630 H 0 0 0 0 0 0 0.4675 3.5092 -0.1059 H 0 0 0 0 0 0 -2.0910 1.2515 2.5183 H 0 0 0 0 0 0 -1.5451 2.7967 4.3966 H 0 0 0 0 0 0 0.6951 0.3526 -1.2558 H 0 0 0 0 0 0 2.8060 -0.2359 -0.4666 H 0 0 0 0 0 0 4.1260 -1.3671 1.2702 H 0 0 0 0 0 0 0.5551 -1.9205 3.6308 H 0 0 0 0 0 0 -0.7731 -0.8182 1.8887 H 0 0 0 0 0 0 3.3407 -3.9671 5.0731 H 0 0 0 0 0 0 1.8179 -3.8994 4.0505 H 0 0 0 0 0 0 4.6897 -0.8818 3.5160 H 0 0 0 0 0 0 5.1424 -3.1483 5.2720 H 0 0 0 0 0 0 9.0254 -1.0237 5.6320 H 0 0 0 0 0 0 10.4680 -1.9513 7.4595 H 0 0 0 0 0 0 9.4191 -3.4195 9.1932 H 0 0 0 0 0 0 5.6943 -3.0770 7.4635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 M END > ZINC03335059 > -46.813 > 0.000112199 > 1 > ZINC03335059-1119 $$$$ ZINC03339459 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.6890 -2.4075 1.4763 C 0 0 0 0 0 0 -6.2501 -1.9346 1.6897 C 0 0 0 0 0 0 -5.8918 -1.0907 0.6051 O 0 0 0 0 0 0 -4.6280 -0.5427 0.5924 C 0 0 0 0 0 0 -4.3104 0.2992 -0.4904 C 0 0 0 0 0 0 -3.0436 0.9051 -0.5879 C 0 0 0 0 0 0 -2.0624 0.6707 0.3969 C 0 0 0 0 0 0 -2.3785 -0.1654 1.4936 C 0 0 0 0 0 0 -3.6474 -0.7689 1.5888 C 0 0 0 0 0 0 -0.8126 1.3290 0.2480 N 0 0 0 0 0 0 0.3766 1.0251 0.7951 C 0 0 0 0 0 0 0.5994 0.0244 1.4782 O 0 0 0 0 0 0 1.4922 1.9704 0.4248 C 0 0 0 0 0 0 1.2379 3.3636 0.4383 C 0 0 0 0 0 0 2.2469 4.2873 0.1112 C 0 0 0 0 0 0 3.5314 3.8283 -0.2226 C 0 0 0 0 0 0 3.8071 2.4495 -0.2269 C 0 0 0 0 0 0 2.7985 1.5052 0.0874 C 0 0 0 0 0 0 3.0761 0.1068 0.1093 N 0 0 0 0 0 0 3.9904 -0.6031 -0.5736 C 0 0 0 0 0 0 4.8047 -0.1194 -1.3570 O 0 0 0 0 0 0 3.9845 -2.1107 -0.3340 C 0 0 0 0 0 0 2.3175 -2.8012 -0.0677 S 0 0 0 0 0 0 2.7559 -4.4761 0.2269 C 0 0 0 0 0 0 1.8195 -5.4017 0.4651 N 0 0 0 0 0 0 0.8255 -5.2640 0.5016 H 0 0 0 0 0 0 2.5406 -6.5105 0.6359 C 0 0 0 0 0 0 3.8510 -6.3263 0.5194 N 0 0 0 0 0 0 3.9959 -4.9764 0.2479 N 0 0 0 0 0 0 1.9336 -7.7166 0.9078 N 0 0 0 0 0 0 -8.3750 -1.5612 1.4349 H 0 0 0 0 0 0 -7.7828 -2.9606 0.5416 H 0 0 0 0 0 0 -8.0103 -3.0610 2.2873 H 0 0 0 0 0 0 -5.5838 -2.7973 1.7376 H 0 0 0 0 0 0 -6.1785 -1.3926 2.6341 H 0 0 0 0 0 0 -5.0517 0.4811 -1.2547 H 0 0 0 0 0 0 -2.8353 1.5448 -1.4330 H 0 0 0 0 0 0 -1.6645 -0.3528 2.2818 H 0 0 0 0 0 0 -3.8428 -1.3998 2.4419 H 0 0 0 0 0 0 -0.7886 2.1018 -0.3976 H 0 0 0 0 0 0 0.2645 3.7403 0.7183 H 0 0 0 0 0 0 2.0404 5.3481 0.1272 H 0 0 0 0 0 0 4.3137 4.5326 -0.4662 H 0 0 0 0 0 0 4.8119 2.1342 -0.4670 H 0 0 0 0 0 0 2.4189 -0.4544 0.6424 H 0 0 0 0 0 0 4.4452 -2.6080 -1.1887 H 0 0 0 0 0 0 4.6101 -2.3200 0.5342 H 0 0 0 0 0 0 0.9380 -7.8446 0.9889 H 0 0 0 0 0 0 2.5143 -8.5346 1.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03339459 > -29.6637 > 5.86435e-05 > 1 > ZINC03339459-1120 $$$$ ZINC03339525 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1844 -2.6964 2.6843 C 0 0 0 0 0 0 3.1087 -1.3963 1.9045 C 0 0 0 0 0 0 1.8647 -0.7586 1.7245 C 0 0 0 0 0 0 1.7786 0.4537 0.9985 C 0 0 0 0 0 0 2.9454 1.0427 0.4638 C 0 0 0 0 0 0 4.1915 0.3952 0.6476 C 0 0 0 0 0 0 4.2736 -0.8156 1.3598 C 0 0 0 0 0 0 5.8156 -1.5690 1.5582 Cl 0 0 0 0 0 0 2.7889 2.2363 -0.2144 O 0 0 0 0 0 0 3.9381 2.8319 -0.8004 C 0 0 0 0 0 0 0.5709 1.1649 0.7768 N 0 0 0 0 0 0 -0.7048 0.7978 0.9731 C 0 0 0 0 0 0 -1.0661 -0.3211 1.3410 O 0 0 0 0 0 0 -1.7192 1.8560 0.6146 C 0 0 0 0 0 0 -1.4669 3.1979 0.9914 C 0 0 0 0 0 0 -2.3851 4.2200 0.6913 C 0 0 0 0 0 0 -3.5785 3.9105 0.0191 C 0 0 0 0 0 0 -3.8536 2.5821 -0.3506 C 0 0 0 0 0 0 -2.9330 1.5426 -0.0679 C 0 0 0 0 0 0 -3.2162 0.1894 -0.4177 N 0 0 0 0 0 0 -3.9834 -0.3062 -1.4037 C 0 0 0 0 0 0 -4.6249 0.3776 -2.1984 O 0 0 0 0 0 0 -4.0361 -1.8280 -1.5127 C 0 0 0 0 0 0 -2.4613 -2.6478 -1.0944 S 0 0 0 0 0 0 -2.9618 -4.3202 -1.2884 C 0 0 0 0 0 0 -2.0944 -5.3240 -1.1138 N 0 0 0 0 0 0 -1.1231 -5.2515 -0.8700 H 0 0 0 0 0 0 -2.8449 -6.4026 -1.3420 C 0 0 0 0 0 0 -4.1092 -6.1276 -1.6427 N 0 0 0 0 0 0 -4.1888 -4.7458 -1.6075 N 0 0 0 0 0 0 -2.3099 -7.6692 -1.2604 N 0 0 0 0 0 0 3.5916 -3.4910 2.0583 H 0 0 0 0 0 0 3.8317 -2.5792 3.5540 H 0 0 0 0 0 0 2.2019 -3.0128 3.0354 H 0 0 0 0 0 0 0.9870 -1.2126 2.1580 H 0 0 0 0 0 0 5.1070 0.8073 0.2536 H 0 0 0 0 0 0 4.6793 3.0968 -0.0452 H 0 0 0 0 0 0 4.3950 2.1742 -1.5412 H 0 0 0 0 0 0 3.6470 3.7497 -1.3112 H 0 0 0 0 0 0 0.7002 2.0723 0.3542 H 0 0 0 0 0 0 -0.5668 3.4557 1.5311 H 0 0 0 0 0 0 -2.1802 5.2396 0.9854 H 0 0 0 0 0 0 -4.2924 4.6893 -0.2071 H 0 0 0 0 0 0 -4.7910 2.3785 -0.8469 H 0 0 0 0 0 0 -2.6792 -0.5069 0.0898 H 0 0 0 0 0 0 -4.8235 -2.1895 -0.8508 H 0 0 0 0 0 0 -4.3218 -2.1007 -2.5296 H 0 0 0 0 0 0 -1.3480 -7.8653 -1.0364 H 0 0 0 0 0 0 -2.9106 -8.4607 -1.4434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03339525 > -35.6383 > 9.8766e-05 > 1 > ZINC03339525-1121 $$$$ ZINC03339532 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.6618 6.7949 0.5218 C 0 0 0 0 0 0 3.7220 5.6110 0.4273 C 0 0 0 0 0 0 4.1320 4.4308 -0.2236 C 0 0 0 0 0 0 3.2557 3.3316 -0.3126 C 0 0 0 0 0 0 1.9572 3.3941 0.2447 C 0 0 0 0 0 0 1.5562 4.5837 0.8938 C 0 0 0 0 0 0 2.4302 5.6848 0.9846 C 0 0 0 0 0 0 1.0341 2.2510 0.1570 C 0 0 0 0 0 0 -0.2959 2.1490 0.6623 C 0 0 0 0 0 0 -0.6773 0.8890 0.2972 C 0 0 0 0 0 0 0.3653 0.2785 -0.3698 N 0 0 0 0 0 0 1.4062 1.1334 -0.4657 N 0 0 0 0 0 0 0.4490 -1.0166 -0.9364 C 0 0 0 0 0 0 -0.0216 -2.1445 -0.2271 C 0 0 0 0 0 0 0.0564 -3.4278 -0.8030 C 0 0 0 0 0 0 0.6105 -3.5913 -2.0875 C 0 0 0 0 0 0 1.0932 -2.4722 -2.7934 C 0 0 0 0 0 0 1.0159 -1.1888 -2.2178 C 0 0 0 0 0 0 -1.8783 0.2846 0.4830 N 0 0 0 0 0 0 -2.9238 0.6650 1.2338 C 0 0 0 0 0 0 -2.9566 1.6916 1.9076 O 0 0 0 0 0 0 -4.1384 -0.2638 1.2297 C 0 0 0 0 0 0 -3.8835 -1.8514 0.3580 S 0 0 0 0 0 0 -5.4886 -2.5378 0.5703 C 0 0 0 0 0 0 -5.8129 -3.7217 0.0366 N 0 0 0 0 0 0 -5.2290 -4.3254 -0.5136 H 0 0 0 0 0 0 -7.0818 -3.8766 0.4180 C 0 0 0 0 0 0 -7.5531 -2.8711 1.1467 N 0 0 0 0 0 0 -6.4973 -1.9820 1.2488 N 0 0 0 0 0 0 -7.7976 -4.9978 0.0620 N 0 0 0 0 0 0 4.5311 7.4481 -0.3412 H 0 0 0 0 0 0 4.4684 7.3745 1.4249 H 0 0 0 0 0 0 5.7008 6.4657 0.5503 H 0 0 0 0 0 0 5.1188 4.3606 -0.6577 H 0 0 0 0 0 0 3.5864 2.4333 -0.8137 H 0 0 0 0 0 0 0.5716 4.6621 1.3293 H 0 0 0 0 0 0 2.1026 6.5851 1.4842 H 0 0 0 0 0 0 -0.8732 2.8887 1.1955 H 0 0 0 0 0 0 -0.4262 -2.0342 0.7685 H 0 0 0 0 0 0 -0.2985 -4.2884 -0.2546 H 0 0 0 0 0 0 0.6764 -4.5761 -2.5278 H 0 0 0 0 0 0 1.5284 -2.5963 -3.7746 H 0 0 0 0 0 0 1.3914 -0.3308 -2.7577 H 0 0 0 0 0 0 -2.0036 -0.5975 0.0071 H 0 0 0 0 0 0 -4.4202 -0.4638 2.2643 H 0 0 0 0 0 0 -4.9715 0.2700 0.7709 H 0 0 0 0 0 0 -7.4319 -5.7543 -0.4932 H 0 0 0 0 0 0 -8.7569 -5.0769 0.3700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03339532 > -41.5615 > 0.000102552 > 1 > ZINC03339532-1122 $$$$ ZINC03340040 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -13.4800 9.2140 -4.4064 C 0 0 0 0 0 0 -12.4456 8.3239 -3.7493 C 0 0 0 0 0 0 -12.8046 7.5070 -2.6591 C 0 0 0 0 0 0 -11.8462 6.6768 -2.0465 C 0 0 0 0 0 0 -10.5111 6.6562 -2.5184 C 0 0 0 0 0 0 -10.1622 7.4717 -3.6164 C 0 0 0 0 0 0 -11.1211 8.3015 -4.2281 C 0 0 0 0 0 0 -9.4826 5.8432 -1.9683 N 0 0 0 0 0 0 -9.4633 5.0909 -0.8524 C 0 0 0 0 0 0 -10.3961 4.9876 -0.0600 O 0 0 0 0 0 0 -8.1616 4.3373 -0.5668 C 0 0 0 0 0 0 -7.3532 4.3005 -1.7400 O 0 0 0 0 0 0 -6.1405 3.7226 -1.6937 C 0 0 0 0 0 0 -5.6793 3.2108 -0.6737 O 0 0 0 0 0 0 -5.4515 3.7703 -3.0203 C 0 0 0 0 0 0 -6.2427 3.6467 -4.1904 C 0 0 0 0 0 0 -5.6583 3.6701 -5.4709 C 0 0 0 0 0 0 -4.2678 3.8214 -5.6040 C 0 0 0 0 0 0 -3.4667 3.9514 -4.4559 C 0 0 0 0 0 0 -4.0432 3.9277 -3.1697 C 0 0 0 0 0 0 -2.9497 4.1464 -1.7974 S 0 0 0 0 0 0 -2.5098 2.4517 -1.3030 C 0 0 0 0 0 0 -1.8072 2.4090 0.0697 C 0 0 1 0 0 0 -1.1336 1.0622 0.3062 C 0 0 0 0 0 0 -1.7141 -0.0171 0.3790 O 0 0 0 0 0 0 0.1726 1.2632 0.4087 N 0 0 0 0 0 0 0.5027 2.5430 0.2654 C 0 0 0 0 0 0 1.6385 2.9992 0.2927 O 0 0 0 0 0 0 -0.6166 3.2439 0.0777 N 0 0 0 0 0 0 -2.7518 2.7733 1.2322 C 0 0 0 0 0 0 -14.2242 9.5456 -3.6816 H 0 0 0 0 0 0 -13.0148 10.1004 -4.8386 H 0 0 0 0 0 0 -13.9925 8.6718 -5.2013 H 0 0 0 0 0 0 -13.8184 7.5100 -2.2855 H 0 0 0 0 0 0 -12.1674 6.0630 -1.2192 H 0 0 0 0 0 0 -9.1526 7.4729 -4.0005 H 0 0 0 0 0 0 -10.8348 8.9205 -5.0661 H 0 0 0 0 0 0 -8.6127 5.8230 -2.4782 H 0 0 0 0 0 0 -8.4001 3.3245 -0.2367 H 0 0 0 0 0 0 -7.6386 4.8407 0.2484 H 0 0 0 0 0 0 -7.3130 3.5147 -4.1166 H 0 0 0 0 0 0 -6.2772 3.5679 -6.3514 H 0 0 0 0 0 0 -3.8147 3.8411 -6.5849 H 0 0 0 0 0 0 -2.3990 4.0784 -4.5625 H 0 0 0 0 0 0 -1.8809 2.0189 -2.0828 H 0 0 0 0 0 0 -3.4163 1.8454 -1.2714 H 0 0 0 0 0 0 0.8418 0.5298 0.5651 H 0 0 0 0 0 0 -0.6361 4.2347 -0.1082 H 0 0 0 0 0 0 -2.2701 2.6470 2.2027 H 0 0 0 0 0 0 -3.0906 3.8070 1.1631 H 0 0 0 0 0 0 -3.6403 2.1401 1.2237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03340040 > 23_R_29_22_24_30 > -19.6225 > 0.000101196 > 1 > 23_R_29_22_24_30 > 23_R_29_22_24_30 > ZINC03340040-1123 $$$$ ZINC03340041 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.2605 3.5899 0.8406 C 0 0 0 0 0 0 -3.1985 2.6343 0.3373 C 0 0 0 0 0 0 -2.9616 2.5039 -1.0452 C 0 0 0 0 0 0 -1.9763 1.6153 -1.5172 C 0 0 0 0 0 0 -1.2118 0.8456 -0.6071 C 0 0 0 0 0 0 -1.4616 0.9765 0.7760 C 0 0 0 0 0 0 -2.4468 1.8653 1.2469 C 0 0 0 0 0 0 -0.2061 -0.0817 -0.9942 N 0 0 0 0 0 0 0.3540 -0.3156 -2.1956 C 0 0 0 0 0 0 0.0771 0.2891 -3.2282 O 0 0 0 0 0 0 1.4263 -1.4074 -2.2412 C 0 0 0 0 0 0 1.3556 -2.2084 -1.0645 O 0 0 0 0 0 0 2.2434 -3.2010 -0.8818 C 0 0 0 0 0 0 3.1323 -3.4641 -1.6916 O 0 0 0 0 0 0 2.0009 -3.9342 0.3989 C 0 0 0 0 0 0 0.6607 -4.1044 0.8295 C 0 0 0 0 0 0 0.3596 -4.7954 2.0185 C 0 0 0 0 0 0 1.3976 -5.3275 2.8020 C 0 0 0 0 0 0 2.7334 -5.1641 2.3949 C 0 0 0 0 0 0 3.0441 -4.4748 1.2052 C 0 0 0 0 0 0 4.7579 -4.2869 0.8122 S 0 0 0 0 0 0 5.1258 -5.7040 -0.2679 C 0 0 0 0 0 0 6.4904 -5.5604 -0.9728 C 0 0 2 0 0 0 6.9443 -6.8840 -1.5774 C 0 0 0 0 0 0 6.3576 -7.4949 -2.4662 O 0 0 0 0 0 0 8.0645 -7.2545 -0.9734 N 0 0 0 0 0 0 8.4446 -6.3932 -0.0347 C 0 0 0 0 0 0 9.4271 -6.5048 0.6871 O 0 0 0 0 0 0 7.5655 -5.3901 -0.0085 N 0 0 0 0 0 0 6.5005 -4.4330 -2.0242 C 0 0 0 0 0 0 -4.0100 3.9646 1.8335 H 0 0 0 0 0 0 -4.3594 4.4472 0.1739 H 0 0 0 0 0 0 -5.2250 3.0849 0.8964 H 0 0 0 0 0 0 -3.5350 3.0834 -1.7543 H 0 0 0 0 0 0 -1.8339 1.5427 -2.5844 H 0 0 0 0 0 0 -0.8971 0.3986 1.4930 H 0 0 0 0 0 0 -2.6222 1.9536 2.3094 H 0 0 0 0 0 0 0.1702 -0.6607 -0.2591 H 0 0 0 0 0 0 1.2728 -2.0220 -3.1302 H 0 0 0 0 0 0 2.4051 -0.9319 -2.3280 H 0 0 0 0 0 0 -0.1577 -3.7179 0.2387 H 0 0 0 0 0 0 -0.6688 -4.9208 2.3273 H 0 0 0 0 0 0 1.1715 -5.8577 3.7159 H 0 0 0 0 0 0 3.5295 -5.5652 3.0055 H 0 0 0 0 0 0 5.0850 -6.6136 0.3334 H 0 0 0 0 0 0 4.3345 -5.7959 -1.0133 H 0 0 0 0 0 0 8.5658 -8.0981 -1.1908 H 0 0 0 0 0 0 7.5988 -4.6293 0.6523 H 0 0 0 0 0 0 6.3594 -3.4553 -1.5633 H 0 0 0 0 0 0 7.4380 -4.4043 -2.5810 H 0 0 0 0 0 0 5.6951 -4.5693 -2.7474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03340041 > 23_S_29_22_24_30 > -19.6225 > 5.72072e-05 > 1 > 23_S_29_22_24_30 > 23_S_29_22_24_30 > ZINC03340041-1124 $$$$ ZINC03340161 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4055 -0.2228 0.3565 C 0 0 0 0 0 0 3.9171 0.8953 1.2922 C 0 0 1 0 0 0 3.5394 0.4352 2.2083 H 0 0 0 0 0 0 5.0573 1.8296 1.6677 C 0 0 0 0 0 0 5.5932 2.7278 0.7172 C 0 0 0 0 0 0 6.6466 3.5927 1.0722 C 0 0 0 0 0 0 7.1714 3.5645 2.3784 C 0 0 0 0 0 0 6.6446 2.6688 3.3283 C 0 0 0 0 0 0 5.5918 1.8028 2.9737 C 0 0 0 0 0 0 2.8296 1.6453 0.6800 N 0 0 0 0 0 0 1.5466 1.2675 0.6454 C 0 0 0 0 0 0 1.1513 0.1866 1.0839 O 0 0 0 0 0 0 0.6113 2.2319 -0.0391 C 0 0 0 0 0 0 0.7634 3.6185 0.2045 C 0 0 0 0 0 0 -0.0891 4.5580 -0.4028 C 0 0 0 0 0 0 -1.1160 4.1202 -1.2551 C 0 0 0 0 0 0 -1.2913 2.7462 -1.4978 C 0 0 0 0 0 0 -0.4330 1.7879 -0.9040 C 0 0 0 0 0 0 -0.6200 0.3917 -1.1241 N 0 0 0 0 0 0 -1.1479 -0.2519 -2.1792 C 0 0 0 0 0 0 -1.6050 0.3039 -3.1755 O 0 0 0 0 0 0 -1.1645 -1.7768 -2.0996 C 0 0 0 0 0 0 0.2326 -2.4843 -1.1629 S 0 0 0 0 0 0 -0.2326 -4.1773 -1.2137 C 0 0 0 0 0 0 0.4775 -5.1075 -0.5649 N 0 0 0 0 0 0 1.3010 -4.9647 -0.0084 H 0 0 0 0 0 0 -0.1859 -6.2303 -0.8443 C 0 0 0 0 0 0 -1.2504 -6.0505 -1.6182 N 0 0 0 0 0 0 -1.2830 -4.6885 -1.8646 N 0 0 0 0 0 0 0.2351 -7.4448 -0.3497 N 0 0 0 0 0 0 5.2078 -0.7948 0.8233 H 0 0 0 0 0 0 3.6020 -0.9212 0.1198 H 0 0 0 0 0 0 4.7876 0.1760 -0.5835 H 0 0 0 0 0 0 5.2074 2.7502 -0.2917 H 0 0 0 0 0 0 7.0555 4.2759 0.3416 H 0 0 0 0 0 0 7.9801 4.2275 2.6507 H 0 0 0 0 0 0 7.0490 2.6456 4.3301 H 0 0 0 0 0 0 5.1958 1.1200 3.7117 H 0 0 0 0 0 0 3.0575 2.5412 0.2806 H 0 0 0 0 0 0 1.5314 3.9753 0.8758 H 0 0 0 0 0 0 0.0370 5.6135 -0.2075 H 0 0 0 0 0 0 -1.7796 4.8359 -1.7183 H 0 0 0 0 0 0 -2.1042 2.4440 -2.1417 H 0 0 0 0 0 0 -0.1981 -0.2143 -0.4273 H 0 0 0 0 0 0 -2.1041 -2.0804 -1.6371 H 0 0 0 0 0 0 -1.1593 -2.1845 -3.1113 H 0 0 0 0 0 0 1.0429 -7.5686 0.2386 H 0 0 0 0 0 0 -0.2953 -8.2724 -0.5834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03340161 > 2_S_10_4_1_3 > -42.1937 > 0.000114062 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03340161-1125 $$$$ ZINC03340164 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.9109 10.0825 2.0736 C 0 0 0 0 0 0 0.6112 10.0001 0.5680 C 0 0 2 0 0 0 1.2039 9.1860 0.1443 H 0 0 0 0 0 0 1.0076 11.2886 -0.1367 C 0 0 0 0 0 0 0.2507 12.4686 0.0426 C 0 0 0 0 0 0 0.6217 13.6574 -0.6154 C 0 0 0 0 0 0 1.7516 13.6745 -1.4551 C 0 0 0 0 0 0 2.5123 12.5034 -1.6339 C 0 0 0 0 0 0 2.1424 11.3144 -0.9755 C 0 0 0 0 0 0 -0.7960 9.7065 0.3334 N 0 0 0 0 0 0 -1.3603 8.4946 0.4002 C 0 0 0 0 0 0 -0.7323 7.4774 0.6958 O 0 0 0 0 0 0 -2.8185 8.4412 0.0165 C 0 0 0 0 0 0 -3.6731 9.4886 0.4395 C 0 0 0 0 0 0 -5.0415 9.4843 0.1145 C 0 0 0 0 0 0 -5.5783 8.4215 -0.6298 C 0 0 0 0 0 0 -4.7496 7.3643 -1.0447 C 0 0 0 0 0 0 -3.3664 7.3593 -0.7364 C 0 0 0 0 0 0 -2.5286 6.2736 -1.1274 N 0 0 0 0 0 0 -2.6407 5.4240 -2.1631 C 0 0 0 0 0 0 -3.5483 5.4578 -2.9910 O 0 0 0 0 0 0 -1.5354 4.3791 -2.3184 C 0 0 0 0 0 0 -0.4649 4.1744 -0.8533 S 0 0 0 0 0 0 0.6320 2.9542 -1.4799 C 0 0 0 0 0 0 1.5976 2.4363 -0.7119 N 0 0 0 0 0 0 1.7984 2.6623 0.2457 H 0 0 0 0 0 0 2.1949 1.5732 -1.5346 C 0 0 0 0 0 0 1.6626 1.5291 -2.7509 N 0 0 0 0 0 0 0.6248 2.4451 -2.7165 N 0 0 0 0 0 0 3.2665 0.8173 -1.1135 N 0 0 0 0 0 0 0.3394 10.8754 2.5563 H 0 0 0 0 0 0 0.6728 9.1448 2.5771 H 0 0 0 0 0 0 1.9682 10.2850 2.2465 H 0 0 0 0 0 0 -0.6114 12.4708 0.6934 H 0 0 0 0 0 0 0.0415 14.5580 -0.4744 H 0 0 0 0 0 0 2.0365 14.5863 -1.9602 H 0 0 0 0 0 0 3.3804 12.5169 -2.2773 H 0 0 0 0 0 0 2.7338 10.4219 -1.1215 H 0 0 0 0 0 0 -1.3680 10.4601 -0.0124 H 0 0 0 0 0 0 -3.2869 10.3044 1.0331 H 0 0 0 0 0 0 -5.6820 10.2902 0.4436 H 0 0 0 0 0 0 -6.6301 8.4076 -0.8764 H 0 0 0 0 0 0 -5.2014 6.5524 -1.5954 H 0 0 0 0 0 0 -1.6830 6.1595 -0.5764 H 0 0 0 0 0 0 -0.9234 4.6619 -3.1754 H 0 0 0 0 0 0 -1.9973 3.4208 -2.5590 H 0 0 0 0 0 0 3.6554 0.8527 -0.1853 H 0 0 0 0 0 0 3.6880 0.1701 -1.7649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03340164 > 2_R_10_4_1_3 > -41.7763 > 5.67052e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03340164-1126 $$$$ ZINC03343974 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.8573 4.3299 3.7650 C 0 0 0 0 0 0 3.6745 4.3713 2.5456 N 0 0 0 0 0 0 3.2116 3.6744 1.4107 C 0 0 0 0 0 0 2.0823 4.0469 0.7348 C 0 0 0 0 0 0 1.6211 3.3161 -0.3642 N 0 0 0 0 0 0 2.2974 2.1392 -0.7710 C 0 0 0 0 0 0 1.9495 1.4452 -1.7220 O 0 0 0 0 0 0 3.4248 1.7730 -0.0589 N 0 0 0 0 0 0 3.8895 0.9308 -0.3606 H 0 0 0 0 0 0 3.9499 2.4585 1.0228 C 0 0 0 0 0 0 4.9555 2.0211 1.5880 O 0 0 0 0 0 0 0.4071 3.6124 -1.1029 C 0 0 0 0 0 0 -0.7753 2.7016 -0.7981 C 0 0 0 0 0 0 -1.5717 2.2085 -1.8527 C 0 0 0 0 0 0 -2.6721 1.3729 -1.5797 C 0 0 0 0 0 0 -2.9842 1.0293 -0.2505 C 0 0 0 0 0 0 -2.1952 1.5218 0.8065 C 0 0 0 0 0 0 -1.0941 2.3569 0.5340 C 0 0 0 0 0 0 1.3648 5.1745 1.1263 N 0 0 0 0 0 0 4.8901 4.9620 2.5085 C 0 0 0 0 0 0 5.5115 5.1702 1.4658 O 0 0 0 0 0 0 5.6004 5.3567 3.8034 C 0 0 0 0 0 0 7.7216 4.0632 3.6749 C 0 0 0 0 0 0 9.1303 4.1014 3.0599 C 0 0 0 0 0 0 9.9270 5.3333 3.4711 C 0 0 0 0 0 0 9.2876 6.3861 4.0223 C 0 0 0 0 0 0 7.7845 6.4687 4.2402 C 0 0 0 0 0 0 11.3981 5.3236 3.3401 C 0 0 0 0 0 0 11.9941 4.7085 2.2165 C 0 0 0 0 0 0 13.3949 4.7008 2.0708 C 0 0 0 0 0 0 14.2092 5.3078 3.0451 C 0 0 0 0 0 0 13.6224 5.9234 4.1665 C 0 0 0 0 0 0 12.2217 5.9339 4.3147 C 0 0 0 0 0 0 3.2913 3.6513 4.5007 H 0 0 0 0 0 0 2.7572 5.3183 4.2162 H 0 0 0 0 0 0 1.8490 3.9631 3.5639 H 0 0 0 0 0 0 0.6761 3.5650 -2.1608 H 0 0 0 0 0 0 0.1378 4.6504 -0.9231 H 0 0 0 0 0 0 -1.3384 2.4609 -2.8772 H 0 0 0 0 0 0 -3.2759 0.9930 -2.3915 H 0 0 0 0 0 0 -3.8282 0.3871 -0.0433 H 0 0 0 0 0 0 -2.4368 1.2570 1.8256 H 0 0 0 0 0 0 -0.4974 2.7304 1.3523 H 0 0 0 0 0 0 0.4748 5.4085 0.7062 H 0 0 0 0 0 0 1.6159 5.7227 1.9346 H 0 0 0 0 0 0 5.2380 6.3461 4.0859 H 0 0 0 0 0 0 5.3796 4.6745 4.6251 H 0 0 0 0 0 0 7.7803 3.7980 4.7323 H 0 0 0 0 0 0 7.1396 3.2790 3.1861 H 0 0 0 0 0 0 9.0825 4.0563 1.9706 H 0 0 0 0 0 0 9.6711 3.2099 3.3838 H 0 0 0 0 0 0 9.8519 7.2510 4.3459 H 0 0 0 0 0 0 7.4296 7.4372 3.8842 H 0 0 0 0 0 0 7.5883 6.4214 5.3128 H 0 0 0 0 0 0 11.3914 4.2428 1.4509 H 0 0 0 0 0 0 13.8481 4.2303 1.2094 H 0 0 0 0 0 0 15.2846 5.3005 2.9324 H 0 0 0 0 0 0 14.2510 6.3858 4.9147 H 0 0 0 0 0 0 11.8000 6.4023 5.1914 H 0 0 0 0 0 0 7.0585 5.3838 3.5321 N 0 3 2 0 0 0 7.0821 5.5880 2.5345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 60 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03343974 > 60_R_22_27_23_61 > 10.0231 > 9.84474e-05 > 1 > 60_R_22_27_23_61 > 60_R_22_27_23_61 > ZINC03343974-1127 $$$$ ZINC03344024 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1484 10.4052 -2.6637 C 0 0 0 0 0 0 -0.7159 9.4477 -3.7193 C 0 0 0 0 0 0 -0.2574 9.8005 -5.1286 C 0 0 0 0 0 0 -1.0864 10.6232 -5.9212 C 0 0 0 0 0 0 -0.7087 10.9703 -7.2315 C 0 0 0 0 0 0 0.5069 10.4979 -7.7571 C 0 0 0 0 0 0 1.3420 9.6812 -6.9724 C 0 0 0 0 0 0 0.9686 9.3198 -5.6583 C 0 0 0 0 0 0 1.7799 8.5669 -4.8880 N 0 0 0 0 0 0 2.5347 7.4354 -5.0805 C 0 0 0 0 0 0 3.0179 6.9375 -3.9593 N 0 0 0 0 0 0 3.7416 5.8414 -4.1699 C 0 0 0 0 0 0 3.9999 5.2523 -5.3332 N 0 0 0 0 0 0 3.4278 5.8833 -6.3340 C 0 0 0 0 0 0 2.6955 6.9751 -6.3128 N 0 0 0 0 0 0 3.6394 5.3373 -7.5592 N 0 0 0 0 0 0 4.2932 5.1613 -2.9388 C 0 0 0 0 0 0 3.0299 4.0523 -2.2480 S 0 0 0 0 0 0 3.9464 3.4448 -0.8750 C 0 0 0 0 0 0 5.1924 3.8198 -0.5477 N 0 0 0 0 0 0 5.5427 3.0874 0.5833 N 0 0 0 0 0 0 4.4787 2.3280 0.8501 C 0 0 0 0 0 0 3.4809 2.5219 -0.0166 N 0 0 0 0 0 0 2.2291 1.8711 -0.0069 C 0 0 0 0 0 0 1.0352 2.6169 0.1029 C 0 0 0 0 0 0 -0.2093 1.9579 0.1259 C 0 0 0 0 0 0 -0.2650 0.5530 0.0443 C 0 0 0 0 0 0 0.9243 -0.1941 -0.0602 C 0 0 0 0 0 0 2.1703 0.4626 -0.0839 C 0 0 0 0 0 0 -0.4607 11.4315 -2.8588 H 0 0 0 0 0 0 -0.4953 10.1355 -1.6661 H 0 0 0 0 0 0 0.9416 10.3867 -2.6538 H 0 0 0 0 0 0 -1.8055 9.4725 -3.6837 H 0 0 0 0 0 0 -0.4428 8.4179 -3.4855 H 0 0 0 0 0 0 -2.0206 10.9930 -5.5249 H 0 0 0 0 0 0 -1.3501 11.5992 -7.8319 H 0 0 0 0 0 0 0.8038 10.7626 -8.7610 H 0 0 0 0 0 0 2.2767 9.3353 -7.3890 H 0 0 0 0 0 0 1.6580 8.7331 -3.9047 H 0 0 0 0 0 0 3.4065 5.9034 -8.3574 H 0 0 0 0 0 0 4.3690 4.6497 -7.6356 H 0 0 0 0 0 0 4.5781 5.9113 -2.1999 H 0 0 0 0 0 0 5.1892 4.5936 -3.1934 H 0 0 0 0 0 0 4.4321 1.6374 1.6798 H 0 0 0 0 0 0 1.0678 3.6955 0.1656 H 0 0 0 0 0 0 -1.1218 2.5313 0.2043 H 0 0 0 0 0 0 -1.2209 0.0485 0.0598 H 0 0 0 0 0 0 0.8803 -1.2719 -0.1252 H 0 0 0 0 0 0 3.0765 -0.1198 -0.1701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03344024 > -204.513 > 0.000101549 > 1 > ZINC03344024-1128 $$$$ ZINC03344351 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.0560 17.4107 2.2747 C 0 0 0 0 0 0 5.6874 16.3583 1.5833 C 0 0 0 0 0 0 5.0433 15.7476 0.4893 C 0 0 0 0 0 0 3.7628 16.1841 0.0865 C 0 0 0 0 0 0 3.1379 17.2424 0.7757 C 0 0 0 0 0 0 3.7815 17.8538 1.8698 C 0 0 0 0 0 0 3.1247 15.6057 -0.9793 O 0 0 0 0 0 0 2.8114 14.2770 -0.8672 C 0 0 0 0 0 0 1.7707 13.8582 -0.0146 C 0 0 0 0 0 0 1.4475 12.4919 0.0827 C 0 0 0 0 0 0 2.1658 11.5418 -0.6688 C 0 0 0 0 0 0 3.2176 11.9479 -1.5182 C 0 0 0 0 0 0 3.5247 13.3262 -1.6237 C 0 0 0 0 0 0 3.8904 10.9374 -2.2569 N 0 0 0 0 0 0 5.1163 10.9567 -2.8105 C 0 0 0 0 0 0 5.8908 11.9084 -2.7467 O 0 0 0 0 0 0 5.5523 9.6889 -3.5512 C 0 0 0 0 0 0 4.6681 8.6098 -3.2496 O 0 0 0 0 0 0 4.8829 7.4171 -3.8125 C 0 0 0 0 0 0 5.7957 7.1490 -4.5912 O 0 0 0 0 0 0 3.8593 6.3761 -3.3707 C 0 0 0 0 0 0 3.9536 5.0639 -4.1694 C 0 0 0 0 0 0 2.9325 4.0527 -3.7022 C 0 0 0 0 0 0 3.3643 3.3429 -2.5807 N 0 0 0 0 0 0 4.2751 3.5130 -2.1904 H 0 0 0 0 0 0 2.6097 2.4134 -1.9776 C 0 0 0 0 0 0 2.9968 1.7981 -0.9865 O 0 0 0 0 0 0 1.2596 2.1818 -2.5952 C 0 0 0 0 0 0 0.3618 1.2299 -2.0682 C 0 0 0 0 0 0 -0.8954 1.0399 -2.6743 C 0 0 0 0 0 0 -1.2534 1.8002 -3.8047 C 0 0 0 0 0 0 -0.3577 2.7514 -4.3319 C 0 0 0 0 0 0 0.9033 2.9503 -3.7337 C 0 0 0 0 0 0 1.7787 3.9071 -4.2778 N 0 0 0 0 0 0 5.5507 17.8801 3.1130 H 0 0 0 0 0 0 6.6666 16.0196 1.8890 H 0 0 0 0 0 0 5.5308 14.9430 -0.0424 H 0 0 0 0 0 0 2.1625 17.5835 0.4618 H 0 0 0 0 0 0 3.2980 18.6638 2.3962 H 0 0 0 0 0 0 1.2220 14.5885 0.5623 H 0 0 0 0 0 0 0.6482 12.1737 0.7360 H 0 0 0 0 0 0 1.9042 10.4975 -0.5781 H 0 0 0 0 0 0 4.3041 13.6817 -2.2809 H 0 0 0 0 0 0 3.4245 10.0462 -2.3351 H 0 0 0 0 0 0 6.5733 9.4401 -3.2555 H 0 0 0 0 0 0 5.5571 9.8950 -4.6231 H 0 0 0 0 0 0 2.8622 6.8035 -3.4815 H 0 0 0 0 0 0 4.0064 6.1839 -2.3079 H 0 0 0 0 0 0 4.9549 4.6381 -4.0834 H 0 0 0 0 0 0 3.8001 5.2567 -5.2328 H 0 0 0 0 0 0 0.6389 0.6468 -1.2010 H 0 0 0 0 0 0 -1.5839 0.3106 -2.2723 H 0 0 0 0 0 0 -2.2173 1.6538 -4.2699 H 0 0 0 0 0 0 -0.6414 3.3293 -5.1999 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 34 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 M END > ZINC03344351 > -28.7702 > 9.4994e-05 > 1 > ZINC03344351-1129 $$$$ ZINC03344351 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.4753 16.3538 1.3305 C 0 0 0 0 0 0 6.2303 16.7291 -0.0050 C 0 0 0 0 0 0 4.9674 16.4927 -0.5828 C 0 0 0 0 0 0 3.9484 15.8763 0.1700 C 0 0 0 0 0 0 4.1941 15.5064 1.5092 C 0 0 0 0 0 0 5.4565 15.7432 2.0881 C 0 0 0 0 0 0 2.7239 15.6550 -0.4039 O 0 0 0 0 0 0 2.3507 14.3506 -0.6011 C 0 0 0 0 0 0 1.1673 13.8774 -0.0038 C 0 0 0 0 0 0 0.7674 12.5414 -0.1925 C 0 0 0 0 0 0 1.5460 11.6775 -0.9864 C 0 0 0 0 0 0 2.7252 12.1423 -1.6076 C 0 0 0 0 0 0 3.1253 13.4857 -1.4043 C 0 0 0 0 0 0 3.4626 11.2061 -2.3832 N 0 0 0 0 0 0 4.4322 11.4080 -3.2941 C 0 0 0 0 0 0 4.8528 12.5120 -3.6313 O 0 0 0 0 0 0 5.0244 10.1552 -3.9473 C 0 0 0 0 0 0 4.2691 9.0012 -3.5808 O 0 0 0 0 0 0 4.6417 7.8037 -4.0449 C 0 0 0 0 0 0 5.6076 7.5937 -4.7770 O 0 0 0 0 0 0 3.7219 6.6909 -3.5637 C 0 0 0 0 0 0 4.1698 5.3013 -4.0315 C 0 0 0 0 0 0 3.2220 4.2426 -3.5237 C 0 0 0 0 0 0 3.4706 3.7521 -2.3176 N 0 0 0 0 0 0 2.3234 1.5998 -0.4011 H 0 0 0 0 0 0 2.6070 2.8535 -1.8298 C 0 0 0 0 0 0 2.8776 2.3324 -0.6000 O 0 0 0 0 0 0 1.4653 2.4581 -2.5527 C 0 0 0 0 0 0 0.5239 1.5193 -2.0693 C 0 0 0 0 0 0 -0.5937 1.1816 -2.8566 C 0 0 0 0 0 0 -0.7720 1.7791 -4.1179 C 0 0 0 0 0 0 0.1680 2.7156 -4.5881 C 0 0 0 0 0 0 1.2929 3.0671 -3.8192 C 0 0 0 0 0 0 2.1733 3.9655 -4.2863 N 0 0 0 0 0 0 7.4442 16.5348 1.7735 H 0 0 0 0 0 0 7.0100 17.1974 -0.5879 H 0 0 0 0 0 0 4.7784 16.7779 -1.6075 H 0 0 0 0 0 0 3.4127 15.0384 2.0896 H 0 0 0 0 0 0 5.6424 15.4561 3.1127 H 0 0 0 0 0 0 0.5707 14.5427 0.6031 H 0 0 0 0 0 0 -0.1385 12.1802 0.2719 H 0 0 0 0 0 0 1.2217 10.6554 -1.1190 H 0 0 0 0 0 0 4.0290 13.8769 -1.8457 H 0 0 0 0 0 0 3.2055 10.2354 -2.2847 H 0 0 0 0 0 0 6.0633 10.0524 -3.6282 H 0 0 0 0 0 0 5.0201 10.2861 -5.0311 H 0 0 0 0 0 0 2.7128 6.8885 -3.9248 H 0 0 0 0 0 0 3.6833 6.7121 -2.4748 H 0 0 0 0 0 0 5.1776 5.0831 -3.6746 H 0 0 0 0 0 0 4.2097 5.2569 -5.1210 H 0 0 0 0 0 0 0.6366 1.0550 -1.1022 H 0 0 0 0 0 0 -1.3188 0.4642 -2.4939 H 0 0 0 0 0 0 -1.6290 1.5217 -4.7239 H 0 0 0 0 0 0 0.0402 3.1806 -5.5533 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 34 2 0 0 0 23 24 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 M END > ZINC03344351 > -120.066 > 0.000100892 > 1 > ZINC03344351-1130 $$$$ ZINC03346785 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.5062 5.8767 0.1718 C 0 0 0 0 0 0 5.0815 5.3216 0.2140 C 0 0 0 0 0 0 5.1400 3.9234 -0.0269 O 0 0 0 0 0 0 3.9607 3.2115 -0.0432 C 0 0 0 0 0 0 4.0540 1.8299 -0.2966 C 0 0 0 0 0 0 2.9035 1.0195 -0.3330 C 0 0 0 0 0 0 1.6252 1.5868 -0.1199 C 0 0 0 0 0 0 1.5286 2.9688 0.1447 C 0 0 0 0 0 0 2.6816 3.7768 0.1799 C 0 0 0 0 0 0 0.4181 0.8366 -0.1214 N 0 0 0 0 0 0 0.1770 -0.3965 -0.5975 C 0 0 0 0 0 0 0.9760 -1.0765 -1.2384 O 0 0 0 0 0 0 -1.2317 -0.8761 -0.3903 C 0 0 0 0 0 0 -1.9435 -0.5684 0.7922 C 0 0 0 0 0 0 -3.2607 -1.0328 0.9747 C 0 0 0 0 0 0 -3.8887 -1.8157 -0.0230 C 0 0 0 0 0 0 -3.1656 -2.1500 -1.1870 C 0 0 0 0 0 0 -1.8488 -1.6844 -1.3685 C 0 0 0 0 0 0 -5.2052 -2.3352 0.1026 N 0 0 0 0 0 0 -6.2305 -1.8869 0.8523 C 0 0 0 0 0 0 -6.1628 -0.8818 1.5570 O 0 0 0 0 0 0 -7.4202 -2.7259 0.7100 C 0 0 0 0 0 0 -7.2985 -4.0763 0.7272 C 0 0 0 0 0 0 -8.4533 -4.9626 0.6575 C 0 0 0 0 0 0 -8.3724 -6.1850 0.6313 O 0 0 0 0 0 0 -9.6514 -4.3577 0.6134 N 0 0 0 0 0 0 -10.4541 -4.9651 0.5762 H 0 0 0 0 0 0 -9.8688 -2.9591 0.5860 C 0 0 0 0 0 0 -8.7598 -2.0818 0.6237 C 0 0 0 0 0 0 -9.0020 -0.6870 0.5460 C 0 0 0 0 0 0 -10.3174 -0.1903 0.4614 C 0 0 0 0 0 0 -11.4096 -1.0769 0.4435 C 0 0 0 0 0 0 -11.1859 -2.4643 0.5023 C 0 0 0 0 0 0 6.9659 5.6959 -0.8000 H 0 0 0 0 0 0 6.5130 6.9516 0.3521 H 0 0 0 0 0 0 7.1308 5.4045 0.9304 H 0 0 0 0 0 0 4.4734 5.8143 -0.5463 H 0 0 0 0 0 0 4.6389 5.5217 1.1910 H 0 0 0 0 0 0 5.0239 1.3849 -0.4640 H 0 0 0 0 0 0 3.0315 -0.0361 -0.5205 H 0 0 0 0 0 0 0.5664 3.4279 0.3180 H 0 0 0 0 0 0 2.5574 4.8294 0.3810 H 0 0 0 0 0 0 -0.3926 1.2969 0.2579 H 0 0 0 0 0 0 -1.4841 0.0109 1.5799 H 0 0 0 0 0 0 -3.7678 -0.7883 1.8967 H 0 0 0 0 0 0 -3.6126 -2.7627 -1.9563 H 0 0 0 0 0 0 -1.3061 -1.9480 -2.2662 H 0 0 0 0 0 0 -5.4321 -3.1100 -0.4993 H 0 0 0 0 0 0 -6.3319 -4.5460 0.8386 H 0 0 0 0 0 0 -8.1926 0.0275 0.5525 H 0 0 0 0 0 0 -10.4863 0.8760 0.4108 H 0 0 0 0 0 0 -12.4174 -0.6925 0.3791 H 0 0 0 0 0 0 -12.0290 -3.1394 0.4775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03346785 > 0.781844 > 6.58445e-05 > 1 > ZINC03346785-1131 $$$$ ZINC03348655 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.8280 -1.1121 5.2780 C 0 0 0 0 0 0 -3.4697 -1.1179 4.9057 C 0 0 0 0 0 0 -2.9940 -0.1858 3.9628 C 0 0 0 0 0 0 -3.8743 0.7569 3.3921 C 0 0 0 0 0 0 -5.2356 0.7563 3.7621 C 0 0 0 0 0 0 -5.7108 -0.1760 4.7052 C 0 0 0 0 0 0 -3.3579 1.7482 2.3704 C 0 0 0 0 0 0 -3.0258 1.0847 1.1148 N 0 0 2 0 0 0 -2.9589 2.0055 -0.3243 S 0 0 0 0 0 0 -4.1336 2.8886 -0.3283 O 0 0 0 0 0 0 -2.7188 1.0580 -1.4208 O 0 0 0 0 0 0 -1.4918 3.0025 -0.0761 C 0 0 0 0 0 0 -0.2336 2.4818 -0.4300 C 0 0 0 0 0 0 0.9227 3.2602 -0.2284 C 0 0 0 0 0 0 0.8152 4.5530 0.3249 C 0 0 0 0 0 0 -0.4508 5.0823 0.6821 C 0 0 0 0 0 0 -1.6057 4.2925 0.4763 C 0 0 0 0 0 0 -0.6025 6.4408 1.2729 C 0 0 0 0 0 0 -1.6644 6.8733 1.7184 O 0 0 0 0 0 0 0.5385 7.1472 1.2565 O 0 0 0 0 0 0 0.5596 8.4589 1.8134 C 0 0 0 0 0 0 1.9420 9.0846 1.6152 C 0 0 0 0 0 0 2.2959 9.9988 2.3547 O 0 0 0 0 0 0 2.6793 8.5900 0.6035 N 0 0 0 0 0 0 3.9811 8.9461 0.1573 C 0 0 0 0 0 0 4.3899 8.4423 -1.0970 C 0 0 0 0 0 0 5.6700 8.7386 -1.6043 C 0 0 0 0 0 0 6.5563 9.5368 -0.8594 C 0 0 0 0 0 0 6.1631 10.0365 0.3947 C 0 0 0 0 0 0 4.8835 9.7424 0.9054 C 0 0 0 0 0 0 7.7860 9.8193 -1.3476 F 0 0 0 0 0 0 -5.1935 -1.8276 6.0005 H 0 0 0 0 0 0 -2.7933 -1.8387 5.3420 H 0 0 0 0 0 0 -1.9525 -0.1967 3.6747 H 0 0 0 0 0 0 -5.9217 1.4673 3.3239 H 0 0 0 0 0 0 -6.7537 -0.1744 4.9880 H 0 0 0 0 0 0 -2.4756 2.2587 2.7583 H 0 0 0 0 0 0 -4.1140 2.5152 2.1939 H 0 0 0 0 0 0 -3.5606 0.2295 0.9747 H 0 0 0 0 0 0 -0.1677 1.4890 -0.8522 H 0 0 0 0 0 0 1.8917 2.8630 -0.4961 H 0 0 0 0 0 0 1.7190 5.1254 0.4780 H 0 0 0 0 0 0 -2.5861 4.6681 0.7361 H 0 0 0 0 0 0 -0.1839 9.0980 1.3335 H 0 0 0 0 0 0 0.3307 8.4225 2.8802 H 0 0 0 0 0 0 2.2095 7.8677 0.0797 H 0 0 0 0 0 0 3.7257 7.8282 -1.6874 H 0 0 0 0 0 0 5.9778 8.3560 -2.5661 H 0 0 0 0 0 0 6.8473 10.6457 0.9664 H 0 0 0 0 0 0 4.6254 10.1368 1.8764 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03348655 > -26.2737 > 5.2064e-05 > 1 > 8_R_9_7_39 > 8_R_9_7_39 > ZINC03348655-1132 $$$$ ZINC03348881 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4189 5.1719 0.9463 C 0 0 0 0 0 0 2.3107 3.7746 0.7199 O 0 0 0 0 0 0 1.0852 3.2602 0.3491 C 0 0 0 0 0 0 -0.1013 4.0322 0.2838 C 0 0 0 0 0 0 -1.3338 3.4554 -0.0978 C 0 0 0 0 0 0 -1.3600 2.0832 -0.4306 C 0 0 0 0 0 0 -0.1899 1.3049 -0.3678 C 0 0 0 0 0 0 1.0400 1.8856 0.0259 C 0 0 0 0 0 0 2.2243 1.1850 0.1141 O 0 0 0 0 0 0 2.2405 -0.1877 -0.2546 C 0 0 0 0 0 0 3.6220 -0.8076 -0.1315 C 0 0 0 0 0 0 3.7628 -2.2108 -0.1763 C 0 0 0 0 0 0 5.0381 -2.8011 -0.0759 C 0 0 0 0 0 0 6.1805 -1.9899 0.0660 C 0 0 0 0 0 0 6.0467 -0.5886 0.1058 C 0 0 0 0 0 0 4.7714 0.0014 0.0053 C 0 0 0 0 0 0 -2.5736 4.2667 -0.1625 C 0 0 0 0 0 0 -2.6232 5.7590 -0.9100 S 0 0 0 0 0 0 -3.6171 3.6691 0.4617 N 0 0 0 0 0 0 -4.9610 4.2247 0.5599 C 0 0 0 0 0 0 -5.8640 3.3345 1.3923 C 0 0 0 0 0 0 -7.0619 2.8296 0.8412 C 0 0 0 0 0 0 -7.8965 1.9942 1.6110 C 0 0 0 0 0 0 -7.5294 1.6648 2.9294 C 0 0 0 0 0 0 -6.3409 2.1706 3.4904 C 0 0 0 0 0 0 -5.5069 3.0055 2.7194 C 0 0 0 0 0 0 -8.6056 0.6146 3.9013 S 0 0 0 0 0 0 -8.7538 -0.6839 3.2327 O 0 0 0 0 0 0 -8.2063 0.7089 5.3114 O 0 0 0 0 0 0 -10.1081 1.3993 3.7842 N 0 0 0 0 0 0 3.4556 5.4190 1.1742 H 0 0 0 0 0 0 2.1308 5.7438 0.0630 H 0 0 0 0 0 0 1.8117 5.4860 1.7961 H 0 0 0 0 0 0 -0.0880 5.0824 0.5318 H 0 0 0 0 0 0 -2.2809 1.6174 -0.7513 H 0 0 0 0 0 0 -0.2619 0.2615 -0.6322 H 0 0 0 0 0 0 1.5561 -0.7488 0.3837 H 0 0 0 0 0 0 1.9127 -0.3013 -1.2891 H 0 0 0 0 0 0 2.8909 -2.8388 -0.2871 H 0 0 0 0 0 0 5.1404 -3.8761 -0.1084 H 0 0 0 0 0 0 7.1590 -2.4415 0.1431 H 0 0 0 0 0 0 6.9216 0.0361 0.2131 H 0 0 0 0 0 0 4.6788 1.0781 0.0352 H 0 0 0 0 0 0 -3.4520 2.7735 0.8952 H 0 0 0 0 0 0 -4.9229 5.2130 1.0218 H 0 0 0 0 0 0 -5.3781 4.3533 -0.4404 H 0 0 0 0 0 0 -7.3453 3.0763 -0.1724 H 0 0 0 0 0 0 -8.8153 1.5978 1.2024 H 0 0 0 0 0 0 -6.0769 1.9148 4.5068 H 0 0 0 0 0 0 -4.5968 3.3965 3.1527 H 0 0 0 0 0 0 -10.0922 2.2201 4.3852 H 0 0 0 0 0 0 -10.8275 0.7476 4.0898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03348881 > -6.22352 > 0.000104236 > 1 > ZINC03348881-1133 $$$$ ZINC03350493 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.6154 5.0907 0.8245 C 0 0 0 0 0 0 8.4072 6.5630 1.1387 C 0 0 0 0 0 0 9.4334 7.4825 0.8332 C 0 0 0 0 0 0 9.2712 8.8516 1.1151 C 0 0 0 0 0 0 8.0778 9.3087 1.7023 C 0 0 0 0 0 0 7.0500 8.3972 2.0081 C 0 0 0 0 0 0 7.2065 7.0190 1.7381 C 0 0 0 0 0 0 6.2218 6.1356 2.0012 N 0 0 0 0 0 0 5.3387 5.9363 3.0351 C 0 0 0 0 0 0 4.6649 4.8072 2.9315 N 0 0 0 0 0 0 3.8185 4.6358 3.9432 C 0 0 0 0 0 0 3.6132 5.4479 4.9750 N 0 0 0 0 0 0 4.3807 6.5130 4.9140 C 0 0 0 0 0 0 5.2585 6.8474 3.9941 N 0 0 0 0 0 0 4.2383 7.3885 5.9419 N 0 0 0 0 0 0 2.9488 3.4021 3.8817 C 0 0 0 0 0 0 1.4504 3.7735 2.9208 S 0 0 0 0 0 0 0.7034 2.1822 2.9656 C 0 0 0 0 0 0 1.2202 1.1267 3.5937 N 0 0 0 0 0 0 0.3209 0.1077 3.3961 N 0 0 0 0 0 0 -0.6677 0.6202 2.6546 C 0 0 0 0 0 0 -0.4712 1.9260 2.3572 N 0 0 0 0 0 0 -1.3144 2.8467 1.6073 C 0 0 0 0 0 0 -0.7619 3.1224 0.2024 C 0 0 0 0 0 0 -1.7339 3.8597 -0.5150 O 0 0 0 0 0 0 -1.3048 4.2060 -1.8214 C 0 0 0 0 0 0 -1.8222 -0.1850 2.2609 C 0 0 0 0 0 0 -2.2842 -0.2183 0.9306 C 0 0 0 0 0 0 -3.4020 -1.0117 0.6277 C 0 0 0 0 0 0 -4.0551 -1.7437 1.5485 N 0 0 0 0 0 0 -3.6072 -1.7190 2.8175 C 0 0 0 0 0 0 -2.5012 -0.9566 3.2219 C 0 0 0 0 0 0 7.9070 4.7607 0.0646 H 0 0 0 0 0 0 9.6221 4.9007 0.4524 H 0 0 0 0 0 0 8.4721 4.4870 1.7214 H 0 0 0 0 0 0 10.3534 7.1424 0.3808 H 0 0 0 0 0 0 10.0610 9.5505 0.8802 H 0 0 0 0 0 0 7.9467 10.3585 1.9186 H 0 0 0 0 0 0 6.1378 8.7676 2.4524 H 0 0 0 0 0 0 6.2479 5.3222 1.4132 H 0 0 0 0 0 0 3.4178 7.2861 6.5141 H 0 0 0 0 0 0 4.6326 8.3047 5.8111 H 0 0 0 0 0 0 2.6783 3.0828 4.8891 H 0 0 0 0 0 0 3.5022 2.5861 3.4153 H 0 0 0 0 0 0 -1.4005 3.7796 2.1656 H 0 0 0 0 0 0 -2.3242 2.4421 1.5449 H 0 0 0 0 0 0 -0.5470 2.1898 -0.3206 H 0 0 0 0 0 0 0.1707 3.6856 0.2604 H 0 0 0 0 0 0 -2.0897 4.7678 -2.3281 H 0 0 0 0 0 0 -0.4113 4.8313 -1.7916 H 0 0 0 0 0 0 -1.0906 3.3173 -2.4166 H 0 0 0 0 0 0 -1.7936 0.3389 0.1487 H 0 0 0 0 0 0 -3.7816 -1.0606 -0.3823 H 0 0 0 0 0 0 -4.1481 -2.3229 3.5311 H 0 0 0 0 0 0 -2.1717 -0.9693 4.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03350493 > -265.915 > 0.000116309 > 1 > ZINC03350493-1134 $$$$ ZINC03351502 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.1822 13.7961 0.7414 C 0 0 0 0 0 0 2.3197 12.2989 0.5323 C 0 0 0 0 0 0 2.0097 11.4206 1.5904 C 0 0 0 0 0 0 2.1285 10.0288 1.4194 C 0 0 0 0 0 0 2.5558 9.4898 0.1864 C 0 0 0 0 0 0 2.8732 10.3745 -0.8674 C 0 0 0 0 0 0 2.7557 11.7716 -0.7058 C 0 0 0 0 0 0 3.0983 12.6869 -1.8676 C 0 0 0 0 0 0 2.6886 8.0310 0.0125 C 0 0 0 0 0 0 3.7165 7.4877 -0.6672 C 0 0 0 0 0 0 1.6492 7.2939 0.5571 N 0 0 0 0 0 0 1.5571 5.9102 0.4542 N 0 0 0 0 0 0 0.4810 5.2624 0.9135 C 0 0 0 0 0 0 -0.4806 5.8435 1.4161 O 0 0 0 0 0 0 0.4745 3.7754 0.7194 C 0 0 0 0 0 0 1.6627 3.0133 0.8338 C 0 0 0 0 0 0 1.6307 1.6120 0.6762 C 0 0 0 0 0 0 0.4092 0.9604 0.4144 C 0 0 0 0 0 0 -0.7746 1.7155 0.3148 C 0 0 0 0 0 0 -0.7475 3.1145 0.4660 C 0 0 0 0 0 0 -2.3325 0.8872 0.0067 S 0 0 0 0 0 0 -3.2495 1.8368 -0.6393 O 0 0 0 0 0 0 -2.0719 -0.4331 -0.5825 O 0 0 0 0 0 0 -2.9244 0.6123 1.5873 N 0 0 1 0 0 0 -3.3616 1.7455 2.3947 C 0 0 0 0 0 0 -4.3966 1.3157 3.4120 C 0 0 0 0 0 0 -5.7709 1.4295 3.1158 C 0 0 0 0 0 0 -6.7329 1.0129 4.0566 C 0 0 0 0 0 0 -6.3235 0.4764 5.2929 C 0 0 0 0 0 0 -4.9517 0.3533 5.5872 C 0 0 0 0 0 0 -3.9892 0.7698 4.6468 C 0 0 0 0 0 0 1.4641 14.2155 0.0365 H 0 0 0 0 0 0 1.8353 14.0277 1.7487 H 0 0 0 0 0 0 3.1423 14.2916 0.5966 H 0 0 0 0 0 0 1.6816 11.8088 2.5437 H 0 0 0 0 0 0 1.9006 9.3760 2.2493 H 0 0 0 0 0 0 3.1978 9.9737 -1.8163 H 0 0 0 0 0 0 2.2307 13.2820 -2.1529 H 0 0 0 0 0 0 3.9093 13.3624 -1.5950 H 0 0 0 0 0 0 3.4161 12.1195 -2.7427 H 0 0 0 0 0 0 4.4946 8.1120 -1.0827 H 0 0 0 0 0 0 3.8157 6.4256 -0.8248 H 0 0 0 0 0 0 0.8334 7.7589 0.9453 H 0 0 0 0 0 0 2.3215 5.4455 -0.0087 H 0 0 0 0 0 0 2.6051 3.4931 1.0581 H 0 0 0 0 0 0 2.5401 1.0345 0.7645 H 0 0 0 0 0 0 0.3683 -0.1132 0.2967 H 0 0 0 0 0 0 -1.6687 3.6755 0.3879 H 0 0 0 0 0 0 -3.5983 -0.1508 1.5951 H 0 0 0 0 0 0 -2.5008 2.1941 2.8922 H 0 0 0 0 0 0 -3.7909 2.5176 1.7539 H 0 0 0 0 0 0 -6.0914 1.8350 2.1663 H 0 0 0 0 0 0 -7.7853 1.1033 3.8288 H 0 0 0 0 0 0 -7.0619 0.1563 6.0139 H 0 0 0 0 0 0 -4.6377 -0.0630 6.5335 H 0 0 0 0 0 0 -2.9376 0.6666 4.8733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03351502 > -19.8126 > 9.58019e-05 > 1 > 24_R_21_25_49 > 24_R_21_25_49 > ZINC03351502-1135 $$$$ ZINC03356669 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.6852 1.1605 -1.1927 C 0 0 0 0 0 0 -0.3287 0.9723 -0.5336 C 0 0 0 0 0 0 0.6279 2.0061 -0.6223 C 0 0 0 0 0 0 1.8936 1.8595 -0.0250 C 0 0 0 0 0 0 2.2078 0.6766 0.6680 C 0 0 0 0 0 0 1.2578 -0.3575 0.7614 C 0 0 0 0 0 0 -0.0126 -0.2242 0.1572 C 0 0 0 0 0 0 -0.9434 -1.1948 0.2591 N 0 0 0 0 0 0 -0.9370 -2.5656 0.1665 C 0 0 0 0 0 0 -2.1470 -3.0905 0.1492 N 0 0 0 0 0 0 -2.1148 -4.4164 0.0560 C 0 0 0 0 0 0 -1.0435 -5.1994 -0.0138 N 0 0 0 0 0 0 0.0695 -4.5002 0.0069 C 0 0 0 0 0 0 0.2258 -3.1985 0.1060 N 0 0 0 0 0 0 1.2128 -5.2291 -0.0681 N 0 0 0 0 0 0 -3.4530 -5.1097 -0.0271 C 0 0 0 0 0 0 -3.9983 -5.1517 -1.7580 S 0 0 0 0 0 0 -5.5066 -5.9978 -1.4968 C 0 0 0 0 0 0 -6.0456 -6.4202 -0.3517 N 0 0 0 0 0 0 -7.2328 -7.0204 -0.7021 N 0 0 0 0 0 0 -7.3241 -6.9163 -2.0336 C 0 0 0 0 0 0 -6.2594 -6.2769 -2.5885 O 0 0 0 0 0 0 -8.3944 -7.3927 -2.9100 C 0 0 0 0 0 0 -8.3289 -7.2017 -4.3081 C 0 0 0 0 0 0 -9.3651 -7.6642 -5.1440 C 0 0 0 0 0 0 -10.4889 -8.3283 -4.5930 C 0 0 0 0 0 0 -10.5490 -8.5159 -3.1983 C 0 0 0 0 0 0 -9.5139 -8.0541 -2.3621 C 0 0 0 0 0 0 -11.5449 -8.8122 -5.3327 O 0 0 0 0 0 0 -11.5118 -8.6399 -6.7419 C 0 0 0 0 0 0 -2.4731 1.1841 -0.4398 H 0 0 0 0 0 0 -1.7291 2.0925 -1.7562 H 0 0 0 0 0 0 -1.8879 0.3426 -1.8850 H 0 0 0 0 0 0 0.3965 2.9192 -1.1509 H 0 0 0 0 0 0 2.6223 2.6540 -0.0975 H 0 0 0 0 0 0 3.1766 0.5596 1.1304 H 0 0 0 0 0 0 1.5141 -1.2561 1.3032 H 0 0 0 0 0 0 -1.8848 -0.8529 0.1860 H 0 0 0 0 0 0 1.1392 -6.2213 0.0773 H 0 0 0 0 0 0 2.0731 -4.7569 0.1530 H 0 0 0 0 0 0 -3.3736 -6.1248 0.3643 H 0 0 0 0 0 0 -4.1848 -4.5789 0.5832 H 0 0 0 0 0 0 -7.4813 -6.6981 -4.7502 H 0 0 0 0 0 0 -9.2732 -7.4966 -6.2061 H 0 0 0 0 0 0 -11.4010 -9.0210 -2.7666 H 0 0 0 0 0 0 -9.5820 -8.2097 -1.2946 H 0 0 0 0 0 0 -11.4907 -7.5838 -7.0141 H 0 0 0 0 0 0 -10.6531 -9.1457 -7.1854 H 0 0 0 0 0 0 -12.4111 -9.0743 -7.1784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03356669 > -226.199 > 5.54752e-05 > 1 > ZINC03356669-1136 $$$$ ZINC03358727 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.5194 -6.2966 -0.5135 C 0 0 0 0 0 0 -4.7110 -7.1834 -0.7958 C 0 0 0 0 0 0 -4.5662 -8.5103 -1.2221 C 0 0 0 0 0 0 -5.7542 -9.2144 -1.4602 C 0 0 0 0 0 0 -6.9586 -8.6432 -1.2952 N 0 0 0 0 0 0 -6.9800 -7.3825 -0.8826 C 0 0 0 0 0 0 -5.9195 -6.6292 -0.6230 N 0 0 0 0 0 0 -8.2358 -6.8507 -0.7587 N 0 0 0 0 0 0 -8.7266 -5.2593 -0.3114 S 0 0 0 0 0 0 -8.6200 -5.1844 1.1546 O 0 0 0 0 0 0 -10.0247 -5.0668 -0.9771 O 0 0 0 0 0 0 -7.5275 -4.1656 -1.0732 C 0 0 0 0 0 0 -7.4955 -4.0409 -2.4742 C 0 0 0 0 0 0 -6.5356 -3.2052 -3.0793 C 0 0 0 0 0 0 -5.6040 -2.4938 -2.2825 C 0 0 0 0 0 0 -5.6642 -2.6091 -0.8760 C 0 0 0 0 0 0 -6.6199 -3.4487 -0.2706 C 0 0 0 0 0 0 -4.6242 -1.6216 -2.8268 N 0 0 0 0 0 0 -4.0422 -1.6672 -4.0375 C 0 0 0 0 0 0 -4.2755 -2.5264 -4.8851 O 0 0 0 0 0 0 -3.0149 -0.5692 -4.3253 C 0 0 0 0 0 0 -1.8855 -1.0295 -5.2640 C 0 0 0 0 0 0 -0.8656 0.0476 -5.4781 C 0 0 0 0 0 0 -0.8439 0.9497 -6.5110 C 0 0 0 0 0 0 0.2479 1.7881 -6.3539 N 0 0 0 0 0 0 0.4767 2.5330 -6.9948 H 0 0 0 0 0 0 0.9616 1.4544 -5.2218 C 0 0 0 0 0 0 0.2720 0.3462 -4.6485 C 0 0 0 0 0 0 0.8044 -0.2010 -3.4576 C 0 0 0 0 0 0 1.9683 0.3320 -2.8650 C 0 0 0 0 0 0 2.6275 1.4284 -3.4542 C 0 0 0 0 0 0 2.1221 1.9937 -4.6399 C 0 0 0 0 0 0 -5.7417 -10.6518 -1.9305 C 0 0 0 0 0 0 -3.6157 -5.3550 -1.0550 H 0 0 0 0 0 0 -3.4611 -6.0762 0.5522 H 0 0 0 0 0 0 -2.5891 -6.7740 -0.8201 H 0 0 0 0 0 0 -3.5957 -8.9636 -1.3635 H 0 0 0 0 0 0 -8.9711 -7.4973 -0.9707 H 0 0 0 0 0 0 -8.2041 -4.5926 -3.0742 H 0 0 0 0 0 0 -6.5322 -3.1203 -4.1563 H 0 0 0 0 0 0 -4.9706 -2.0697 -0.2478 H 0 0 0 0 0 0 -6.6566 -3.5609 0.8032 H 0 0 0 0 0 0 -4.2749 -0.9101 -2.2053 H 0 0 0 0 0 0 -2.5819 -0.2229 -3.3862 H 0 0 0 0 0 0 -3.5376 0.2808 -4.7647 H 0 0 0 0 0 0 -2.3063 -1.3392 -6.2221 H 0 0 0 0 0 0 -1.4055 -1.9188 -4.8532 H 0 0 0 0 0 0 -1.5234 1.0577 -7.3461 H 0 0 0 0 0 0 0.3086 -1.0440 -3.0020 H 0 0 0 0 0 0 2.3590 -0.1039 -1.9559 H 0 0 0 0 0 0 3.5202 1.8328 -2.9973 H 0 0 0 0 0 0 2.6240 2.8329 -5.0963 H 0 0 0 0 0 0 -5.7199 -10.6887 -3.0194 H 0 0 0 0 0 0 -4.8672 -11.1773 -1.5474 H 0 0 0 0 0 0 -6.6319 -11.1793 -1.5864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03358727 > -122.68 > 8.62819e-05 > 1 > ZINC03358727-1137 $$$$ ZINC03358837 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5821 1.5446 3.3938 C 0 0 0 0 0 0 -2.3396 0.2019 2.9792 C 0 0 0 0 0 0 -1.9162 0.1055 1.6777 C 0 0 0 0 0 0 -1.8002 1.6863 0.9373 S 0 0 0 0 0 0 -2.3366 2.4584 2.4032 C 0 0 0 0 0 0 -1.5887 -1.1157 0.9967 C 0 0 0 0 0 0 -0.9630 -1.3675 -0.1776 C 0 0 0 0 0 0 -0.3828 -0.4023 -1.0725 C 0 0 0 0 0 0 0.7818 0.3022 -0.9007 C 0 0 0 0 0 0 1.0707 1.1681 -1.9966 C 0 0 0 0 0 0 0.1268 1.1032 -2.9893 C 0 0 0 0 0 0 -1.1460 -0.0206 -2.5971 S 0 0 0 0 0 0 -0.8067 -2.7945 -0.5961 C 0 0 0 0 0 0 -1.2832 -3.7524 0.0146 O 0 0 0 0 0 0 -0.0834 -2.9366 -1.7203 O 0 0 0 0 0 0 0.1231 -4.2238 -2.2915 C 0 0 0 0 0 0 0.9041 -4.0803 -3.6019 C 0 0 0 0 0 0 1.2257 -5.0900 -4.2242 O 0 0 0 0 0 0 1.2009 -2.8244 -3.9852 N 0 0 0 0 0 0 1.9125 -2.3608 -5.1237 C 0 0 0 0 0 0 2.3996 -1.0245 -5.0741 C 0 0 0 0 0 0 3.1072 -0.4550 -6.1590 C 0 0 0 0 0 0 3.2996 -1.2666 -7.2858 C 0 0 0 0 0 0 2.8259 -2.5588 -7.3487 C 0 0 0 0 0 0 2.1205 -3.1505 -6.2897 C 0 0 0 0 0 0 3.1921 -3.0519 -8.6040 N 0 0 0 0 0 0 2.9876 -3.9785 -8.9418 H 0 0 0 0 0 0 3.8627 -2.1090 -9.2839 C 0 0 0 0 0 0 4.3223 -2.2193 -10.4122 O 0 0 0 0 0 0 3.9380 -1.0198 -8.5030 N 0 0 0 0 0 0 4.3893 -0.1566 -8.7571 H 0 0 0 0 0 0 -2.9230 1.7871 4.3903 H 0 0 0 0 0 0 -2.4840 -0.6372 3.6445 H 0 0 0 0 0 0 -2.4368 3.5336 2.4398 H 0 0 0 0 0 0 -1.9382 -1.9791 1.5462 H 0 0 0 0 0 0 1.4204 0.2320 -0.0316 H 0 0 0 0 0 0 1.9456 1.8028 -2.0126 H 0 0 0 0 0 0 0.0876 1.6548 -3.9186 H 0 0 0 0 0 0 0.6846 -4.8609 -1.6062 H 0 0 0 0 0 0 -0.8307 -4.7116 -2.5005 H 0 0 0 0 0 0 0.9000 -2.1248 -3.3193 H 0 0 0 0 0 0 2.2378 -0.4247 -4.1904 H 0 0 0 0 0 0 3.4811 0.5574 -6.1183 H 0 0 0 0 0 0 1.7553 -4.1621 -6.3832 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 M END > ZINC03358837 > 0.803603 > 0.000133046 > 1 > ZINC03358837-1138 $$$$ ZINC03359797 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4821 4.2997 5.5103 C 0 0 0 0 0 0 -7.6826 3.3325 4.3621 C 0 0 0 0 0 0 -8.4880 3.6932 3.2644 C 0 0 0 0 0 0 -8.6748 2.7913 2.2009 C 0 0 0 0 0 0 -8.0588 1.5224 2.2240 C 0 0 0 0 0 0 -7.2543 1.1546 3.3286 C 0 0 0 0 0 0 -7.0706 2.0634 4.3919 C 0 0 0 0 0 0 -6.5643 -0.1983 3.3779 C 0 0 0 0 0 0 -8.2308 0.6670 1.2026 N 0 0 0 0 0 0 -8.0437 0.9967 -0.4742 S 0 0 0 0 0 0 -9.2127 1.7953 -0.8712 O 0 0 0 0 0 0 -7.7570 -0.3104 -1.0814 O 0 0 0 0 0 0 -6.5647 2.0047 -0.5160 C 0 0 0 0 0 0 -6.6552 3.3855 -0.7743 C 0 0 0 0 0 0 -5.4871 4.1732 -0.7559 C 0 0 0 0 0 0 -4.2386 3.5780 -0.4781 C 0 0 0 0 0 0 -4.1465 2.1867 -0.2287 C 0 0 0 0 0 0 -5.3218 1.4049 -0.2441 C 0 0 0 0 0 0 -2.8370 1.5385 0.1085 C 0 0 0 0 0 0 -2.7794 0.5685 0.8648 O 0 0 0 0 0 0 -1.7594 2.0325 -0.5111 N 0 0 0 0 0 0 -0.5021 1.4781 -0.2905 N 0 0 0 0 0 0 0.6855 2.1462 -0.5534 C 0 0 0 0 0 0 0.7470 3.3774 -1.0977 C 0 0 0 0 0 0 2.0446 4.1223 -1.3362 C 0 0 0 0 0 0 3.1829 3.6529 -0.4118 C 0 0 0 0 0 0 3.1500 2.1647 -0.0995 C 0 0 0 0 0 0 1.9285 1.4465 -0.1502 C 0 0 0 0 0 0 1.9439 0.0608 0.1447 C 0 0 0 0 0 0 3.1414 -0.5869 0.5039 C 0 0 0 0 0 0 4.3436 0.1393 0.5664 C 0 0 0 0 0 0 4.3470 1.5125 0.2631 C 0 0 0 0 0 0 -8.2186 4.1125 6.2920 H 0 0 0 0 0 0 -6.4868 4.1894 5.9416 H 0 0 0 0 0 0 -7.5907 5.3319 5.1761 H 0 0 0 0 0 0 -8.9706 4.6591 3.2329 H 0 0 0 0 0 0 -9.3042 3.0784 1.3706 H 0 0 0 0 0 0 -6.4543 1.7883 5.2357 H 0 0 0 0 0 0 -5.8930 -0.3142 2.5261 H 0 0 0 0 0 0 -5.9708 -0.3099 4.2855 H 0 0 0 0 0 0 -7.2992 -1.0034 3.3576 H 0 0 0 0 0 0 -7.9984 -0.2890 1.4097 H 0 0 0 0 0 0 -7.6201 3.8309 -0.9703 H 0 0 0 0 0 0 -5.5530 5.2362 -0.9403 H 0 0 0 0 0 0 -3.3584 4.2041 -0.4394 H 0 0 0 0 0 0 -5.2811 0.3448 -0.0359 H 0 0 0 0 0 0 -1.8117 2.7751 -1.1898 H 0 0 0 0 0 0 -0.4972 0.6629 0.3138 H 0 0 0 0 0 0 -0.1462 3.8969 -1.4070 H 0 0 0 0 0 0 2.3216 3.9492 -2.3766 H 0 0 0 0 0 0 1.8896 5.1957 -1.2249 H 0 0 0 0 0 0 4.1475 3.9276 -0.8404 H 0 0 0 0 0 0 3.1075 4.1770 0.5416 H 0 0 0 0 0 0 1.0438 -0.5317 0.0870 H 0 0 0 0 0 0 3.1375 -1.6440 0.7265 H 0 0 0 0 0 0 5.2630 -0.3570 0.8418 H 0 0 0 0 0 0 5.2742 2.0650 0.3104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03359797 > -13.8982 > 8.90728e-05 > 1 > ZINC03359797-1139 $$$$ ZINC03361130 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.5635 -6.2233 -3.5811 C 0 0 0 0 0 0 -4.8792 -5.7710 -2.4364 C 0 0 0 0 0 0 -4.6528 -4.3935 -2.2498 C 0 0 0 0 0 0 -5.1094 -3.4625 -3.2074 C 0 0 0 0 0 0 -5.7961 -3.9197 -4.3515 C 0 0 0 0 0 0 -6.0212 -5.2975 -4.5385 C 0 0 0 0 0 0 -4.8683 -1.9732 -3.0017 C 0 0 0 0 0 0 -3.4881 -1.6097 -2.7443 N 0 0 0 0 0 0 -2.9746 -1.2685 -1.4891 C 0 0 0 0 0 0 -1.6416 -1.0266 -1.3112 C 0 0 0 0 0 0 -0.6991 -1.1341 -2.4327 C 0 0 0 0 0 0 0.5207 -0.9823 -2.3692 O 0 0 0 0 0 0 -1.2738 -1.4778 -3.6455 N 0 0 0 0 0 0 -0.6634 -1.5562 -4.4424 H 0 0 0 0 0 0 -2.6187 -1.7221 -3.8581 C 0 0 0 0 0 0 -2.9962 -2.0099 -4.9918 O 0 0 0 0 0 0 -1.1157 -0.6968 -0.0526 N 0 0 0 0 0 0 -0.8430 -1.8101 0.8692 C 0 0 0 0 0 0 0.6562 -2.1593 0.9461 C 0 0 0 0 0 0 1.1676 -1.7566 2.1990 O 0 0 0 0 0 0 -0.9044 0.6100 0.2407 C 0 0 0 0 0 0 -1.2488 1.5041 -0.5355 O 0 0 0 0 0 0 -0.2259 0.9940 1.5669 C 0 0 0 0 0 0 -0.4280 2.3778 1.8365 O 0 0 0 0 0 0 0.1503 2.9089 2.9672 C 0 0 0 0 0 0 0.9091 2.1617 3.9038 C 0 0 0 0 0 0 1.4621 2.7931 5.0355 C 0 0 0 0 0 0 1.2654 4.1705 5.2445 C 0 0 0 0 0 0 0.5141 4.9186 4.3201 C 0 0 0 0 0 0 -0.0391 4.2877 3.1890 C 0 0 0 0 0 0 1.9437 4.9391 6.6312 Cl 0 0 0 0 0 0 -3.8486 -1.1835 -0.4080 N 0 0 0 0 0 0 -5.7357 -7.2800 -3.7262 H 0 0 0 0 0 0 -4.5278 -6.4810 -1.7020 H 0 0 0 0 0 0 -4.1287 -4.0516 -1.3691 H 0 0 0 0 0 0 -6.1424 -3.2167 -5.0954 H 0 0 0 0 0 0 -6.5423 -5.6438 -5.4192 H 0 0 0 0 0 0 -5.4803 -1.6077 -2.1809 H 0 0 0 0 0 0 -5.1762 -1.3953 -3.8760 H 0 0 0 0 0 0 -1.3716 -2.6929 0.5043 H 0 0 0 0 0 0 -1.2762 -1.6335 1.8547 H 0 0 0 0 0 0 0.7893 -3.2388 0.8577 H 0 0 0 0 0 0 1.2322 -1.7053 0.1375 H 0 0 0 0 0 0 2.0712 -2.0358 2.2627 H 0 0 0 0 0 0 -0.6390 0.4117 2.3897 H 0 0 0 0 0 0 0.8405 0.7852 1.4776 H 0 0 0 0 0 0 1.0823 1.1033 3.7794 H 0 0 0 0 0 0 2.0390 2.2201 5.7462 H 0 0 0 0 0 0 0.3626 5.9761 4.4784 H 0 0 0 0 0 0 -0.6145 4.8653 2.4802 H 0 0 0 0 0 0 -3.5515 -0.6736 0.4125 H 0 0 0 0 0 0 -4.8448 -1.1541 -0.5657 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03361130 > 4.78645 > 9.27675e-05 > 1 > ZINC03361130-1140 $$$$ ZINC03361195 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.0547 4.1702 -0.4723 C 0 0 0 0 0 0 2.5782 4.0039 -0.2089 C 0 0 0 0 0 0 1.6599 4.9117 0.3841 C 0 0 0 0 0 0 1.8970 6.2130 0.8836 C 0 0 0 0 0 0 0.8273 6.9534 1.4390 C 0 0 0 0 0 0 -0.4774 6.4064 1.4990 C 0 0 0 0 0 0 -1.5442 7.1451 2.0515 C 0 0 0 0 0 0 -2.8377 6.5868 2.1023 C 0 0 0 0 0 0 -3.0718 5.2900 1.6020 C 0 0 0 0 0 0 -2.0116 4.5450 1.0490 C 0 0 0 0 0 0 -0.7187 5.1028 0.9988 C 0 0 0 0 0 0 0.3636 4.3923 0.4552 C 0 0 0 0 0 0 0.4256 3.1310 -0.0926 O 0 0 0 0 0 0 1.7483 2.9267 -0.4783 C 0 0 0 0 0 0 2.0683 1.6392 -1.0971 C 0 0 0 0 0 0 3.1913 1.3360 -1.4995 O 0 0 0 0 0 0 0.9968 0.8400 -1.1667 O 0 0 0 0 0 0 1.1086 -0.4583 -1.7385 C 0 0 0 0 0 0 -0.2435 -1.1736 -1.6528 C 0 0 0 0 0 0 -0.3335 -2.3352 -2.0423 O 0 0 0 0 0 0 -1.2611 -0.4641 -1.1303 N 0 0 0 0 0 0 -2.6133 -0.8321 -0.9029 C 0 0 0 0 0 0 -3.3582 -0.0230 -0.0161 C 0 0 0 0 0 0 -4.7106 -0.3146 0.2506 C 0 0 0 0 0 0 -5.3247 -1.4119 -0.3794 C 0 0 0 0 0 0 -4.5992 -2.2215 -1.2731 C 0 0 0 0 0 0 -3.2457 -1.9306 -1.5379 C 0 0 0 0 0 0 -7.0410 -1.7725 -0.0189 S 0 0 0 0 0 0 -7.8224 -0.5304 -0.0663 O 0 0 0 0 0 0 -7.4464 -2.9635 -0.7762 O 0 0 0 0 0 0 -6.9834 -2.2491 1.6103 N 0 0 0 0 0 0 4.2589 4.0886 -1.5402 H 0 0 0 0 0 0 4.4137 5.1396 -0.1288 H 0 0 0 0 0 0 4.6201 3.3939 0.0439 H 0 0 0 0 0 0 2.8859 6.6443 0.8441 H 0 0 0 0 0 0 1.0142 7.9471 1.8191 H 0 0 0 0 0 0 -1.3769 8.1403 2.4371 H 0 0 0 0 0 0 -3.6529 7.1560 2.5253 H 0 0 0 0 0 0 -4.0657 4.8678 1.6416 H 0 0 0 0 0 0 -2.1892 3.5521 0.6633 H 0 0 0 0 0 0 1.4114 -0.3921 -2.7849 H 0 0 0 0 0 0 1.8569 -1.0504 -1.2084 H 0 0 0 0 0 0 -0.9820 0.4548 -0.8152 H 0 0 0 0 0 0 -2.8991 0.8242 0.4730 H 0 0 0 0 0 0 -5.2874 0.2946 0.9317 H 0 0 0 0 0 0 -5.0826 -3.0584 -1.7560 H 0 0 0 0 0 0 -2.7173 -2.5603 -2.2384 H 0 0 0 0 0 0 -6.5893 -3.1858 1.6592 H 0 0 0 0 0 0 -7.9342 -2.2436 1.9725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03361195 > -13.4148 > 6.12691e-05 > 1 > ZINC03361195-1141 $$$$ ZINC03363998 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.4579 13.9204 5.4935 C 0 0 0 0 0 0 -3.4389 13.5752 4.3924 C 0 0 0 0 0 0 -3.6607 14.4764 3.3328 C 0 0 0 0 0 0 -4.5746 14.1537 2.3130 C 0 0 0 0 0 0 -5.2743 12.9291 2.3424 C 0 0 0 0 0 0 -5.0583 12.0244 3.4088 C 0 0 0 0 0 0 -4.1403 12.3535 4.4283 C 0 0 0 0 0 0 -5.7827 10.6897 3.4619 C 0 0 0 0 0 0 -6.1384 12.6199 1.3616 N 0 0 0 0 0 0 -5.8508 12.6807 -0.3322 S 0 0 0 0 0 0 -5.8453 14.1045 -0.6999 O 0 0 0 0 0 0 -6.8177 11.7364 -0.9091 O 0 0 0 0 0 0 -4.2014 11.9998 -0.4755 C 0 0 0 0 0 0 -3.1134 12.8365 -0.7881 C 0 0 0 0 0 0 -1.8145 12.2932 -0.8469 C 0 0 0 0 0 0 -1.6110 10.9210 -0.5904 C 0 0 0 0 0 0 -2.7074 10.0776 -0.2856 C 0 0 0 0 0 0 -4.0052 10.6297 -0.2257 C 0 0 0 0 0 0 -2.5117 8.6255 0.0339 C 0 0 0 0 0 0 -3.2432 8.0475 0.8373 O 0 0 0 0 0 0 -1.5477 8.0009 -0.6522 N 0 0 0 0 0 0 -1.2935 6.6433 -0.4576 N 0 0 0 0 0 0 -0.0715 6.0389 -0.7077 C 0 0 0 0 0 0 0.9385 6.6574 -1.3511 C 0 0 0 0 0 0 0.0015 4.6426 -0.2002 C 0 0 0 0 0 0 1.0267 3.7559 -0.5915 C 0 0 0 0 0 0 1.0444 2.4532 -0.0658 C 0 0 0 0 0 0 0.0394 2.0752 0.8373 C 0 0 0 0 0 0 -0.9435 3.0185 1.1735 C 0 0 0 0 0 0 -0.9651 4.2670 0.6706 N 0 0 0 0 0 0 -2.9786 14.3954 6.3252 H 0 0 0 0 0 0 -1.9609 13.0240 5.8655 H 0 0 0 0 0 0 -1.6897 14.6051 5.1330 H 0 0 0 0 0 0 -3.1364 15.4202 3.2974 H 0 0 0 0 0 0 -4.7415 14.8593 1.5117 H 0 0 0 0 0 0 -3.9691 11.6638 5.2423 H 0 0 0 0 0 0 -5.5445 10.0923 2.5809 H 0 0 0 0 0 0 -5.4924 10.1137 4.3408 H 0 0 0 0 0 0 -6.8615 10.8406 3.5024 H 0 0 0 0 0 0 -6.7845 11.8837 1.5883 H 0 0 0 0 0 0 -3.2818 13.8890 -0.9656 H 0 0 0 0 0 0 -0.9740 12.9339 -1.0730 H 0 0 0 0 0 0 -0.6039 10.5291 -0.6096 H 0 0 0 0 0 0 -4.8553 10.0109 0.0258 H 0 0 0 0 0 0 -0.9993 8.4618 -1.3599 H 0 0 0 0 0 0 -1.8975 6.1401 0.1937 H 0 0 0 0 0 0 0.8509 7.6686 -1.7141 H 0 0 0 0 0 0 1.8836 6.1689 -1.5284 H 0 0 0 0 0 0 1.7903 4.0484 -1.2940 H 0 0 0 0 0 0 1.8167 1.7547 -0.3528 H 0 0 0 0 0 0 0.0176 1.0834 1.2640 H 0 0 0 0 0 0 -1.7340 2.7647 1.8642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 M END > ZINC03363998 > -59.896 > 0.000104302 > 1 > ZINC03363998-1142 $$$$ ZINC03365736 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.0866 8.3470 0.0978 C 0 0 0 0 0 0 -3.8131 7.5276 0.0686 C 0 0 0 0 0 0 -3.6045 6.5064 1.0167 C 0 0 0 0 0 0 -2.4151 5.7524 0.9910 C 0 0 0 0 0 0 -1.4200 6.0004 0.0193 C 0 0 0 0 0 0 -1.6355 7.0347 -0.9176 C 0 0 0 0 0 0 -2.8223 7.7929 -0.8974 C 0 0 0 0 0 0 -0.1764 5.2067 -0.0135 C 0 0 0 0 0 0 -0.1359 3.8072 -0.2464 C 0 0 0 0 0 0 -1.2958 3.0354 -0.5069 C 0 0 0 0 0 0 -1.1911 1.6482 -0.7280 C 0 0 0 0 0 0 0.0687 1.0210 -0.6941 C 0 0 0 0 0 0 1.2304 1.7789 -0.4449 C 0 0 0 0 0 0 1.1341 3.1768 -0.2236 C 0 0 0 0 0 0 2.2643 3.9986 0.0208 C 0 0 0 0 0 0 2.1499 5.3309 0.2212 N 0 0 0 0 0 0 0.9524 5.9233 0.2040 N 0 0 0 0 0 0 3.5083 3.4817 0.0591 N 0 0 0 0 0 0 4.7414 4.2204 0.2965 C 0 0 0 0 0 0 5.9723 3.3048 0.2779 C 0 0 0 0 0 0 7.2558 4.0739 0.5249 C 0 0 0 0 0 0 7.9800 4.6098 -0.5627 C 0 0 0 0 0 0 9.1714 5.3267 -0.3330 C 0 0 0 0 0 0 9.6319 5.5097 0.9845 C 0 0 0 0 0 0 8.9168 4.9781 2.0749 C 0 0 0 0 0 0 7.7255 4.2612 1.8435 C 0 0 0 0 0 0 11.1615 6.3989 1.2608 S 0 0 0 0 0 0 11.0516 7.7536 0.7060 O 0 0 0 0 0 0 11.5979 6.1712 2.6446 O 0 0 0 0 0 0 12.2673 5.5608 0.2797 N 0 0 0 0 0 0 -4.9517 9.2277 0.7261 H 0 0 0 0 0 0 -5.3592 8.6786 -0.9046 H 0 0 0 0 0 0 -5.9173 7.7640 0.4965 H 0 0 0 0 0 0 -4.3507 6.3016 1.7709 H 0 0 0 0 0 0 -2.2596 4.9772 1.7274 H 0 0 0 0 0 0 -0.8751 7.2485 -1.6553 H 0 0 0 0 0 0 -2.9630 8.5814 -1.6226 H 0 0 0 0 0 0 -2.2673 3.5061 -0.5474 H 0 0 0 0 0 0 -2.0785 1.0630 -0.9270 H 0 0 0 0 0 0 0.1413 -0.0444 -0.8651 H 0 0 0 0 0 0 2.1843 1.2793 -0.4295 H 0 0 0 0 0 0 3.5822 2.4918 -0.0934 H 0 0 0 0 0 0 4.8421 4.9977 -0.4632 H 0 0 0 0 0 0 4.6702 4.7315 1.2583 H 0 0 0 0 0 0 5.8754 2.5277 1.0374 H 0 0 0 0 0 0 6.0466 2.7927 -0.6824 H 0 0 0 0 0 0 7.6237 4.4776 -1.5745 H 0 0 0 0 0 0 9.7363 5.7434 -1.1544 H 0 0 0 0 0 0 9.2832 5.1263 3.0805 H 0 0 0 0 0 0 7.1730 3.8603 2.6816 H 0 0 0 0 0 0 12.4960 4.6796 0.7334 H 0 0 0 0 0 0 13.0982 6.1395 0.1805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03365736 > 24.5377 > 8.52168e-05 > 1 > ZINC03365736-1143 $$$$ ZINC03368218 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.9813 -3.6045 -4.7772 C 0 0 0 0 0 0 1.9038 -2.1888 -4.7050 O 0 0 0 0 0 0 1.9058 -1.4653 -5.8805 C 0 0 0 0 0 0 1.9959 -2.0647 -7.1635 C 0 0 0 0 0 0 2.0182 -1.2727 -8.3275 C 0 0 0 0 0 0 1.9561 0.1284 -8.2295 C 0 0 0 0 0 0 1.8639 0.7348 -6.9638 C 0 0 0 0 0 0 1.8293 -0.0524 -5.7929 C 0 0 0 0 0 0 1.7206 0.6253 -4.5031 C 0 0 0 0 0 0 2.5835 1.5645 -4.0874 N 0 0 0 0 0 0 2.1434 1.9890 -2.8377 N 0 0 0 0 0 0 1.0340 1.2919 -2.5849 C 0 0 0 0 0 0 0.7463 0.4575 -3.5909 N 0 0 0 0 0 0 -0.3886 -0.3839 -3.6804 N 0 0 0 0 0 0 0.0250 1.4267 -1.1444 S 0 0 0 0 0 0 0.9065 2.7951 -0.3144 C 0 0 0 0 0 0 0.3067 3.2188 1.0262 C 0 0 0 0 0 0 0.5974 4.3197 1.4864 O 0 0 0 0 0 0 -0.5169 2.3357 1.6181 N 0 0 0 0 0 0 -1.2209 2.4245 2.8495 C 0 0 0 0 0 0 -0.9196 3.3609 3.8658 C 0 0 0 0 0 0 -1.6589 3.3714 5.0643 C 0 0 0 0 0 0 -2.7065 2.4507 5.2842 C 0 0 0 0 0 0 -2.9934 1.5123 4.2691 C 0 0 0 0 0 0 -2.2592 1.4962 3.0677 C 0 0 0 0 0 0 -3.4787 2.4679 6.5413 C 0 0 0 0 0 0 -3.8324 1.2638 7.1918 C 0 0 0 0 0 0 -4.5695 1.2781 8.3922 C 0 0 0 0 0 0 -4.9655 2.5028 8.9603 C 0 0 0 0 0 0 -4.6215 3.7101 8.3250 C 0 0 0 0 0 0 -3.8834 3.6897 7.1254 C 0 0 0 0 0 0 1.1318 -4.0236 -5.3180 H 0 0 0 0 0 0 2.9094 -3.9299 -5.2490 H 0 0 0 0 0 0 1.9637 -4.0161 -3.7681 H 0 0 0 0 0 0 2.0564 -3.1351 -7.2847 H 0 0 0 0 0 0 2.0914 -1.7423 -9.2980 H 0 0 0 0 0 0 1.9824 0.7375 -9.1219 H 0 0 0 0 0 0 1.8216 1.8119 -6.8849 H 0 0 0 0 0 0 -0.9318 -0.2281 -2.8425 H 0 0 0 0 0 0 -0.9361 -0.0613 -4.4648 H 0 0 0 0 0 0 1.9446 2.5074 -0.1445 H 0 0 0 0 0 0 0.9208 3.6629 -0.9752 H 0 0 0 0 0 0 -0.6921 1.5125 1.0612 H 0 0 0 0 0 0 -0.1203 4.0781 3.7559 H 0 0 0 0 0 0 -1.4056 4.0925 5.8275 H 0 0 0 0 0 0 -3.7940 0.8004 4.4063 H 0 0 0 0 0 0 -2.5096 0.7660 2.3123 H 0 0 0 0 0 0 -3.5273 0.3158 6.7736 H 0 0 0 0 0 0 -4.8284 0.3485 8.8779 H 0 0 0 0 0 0 -5.5308 2.5164 9.8811 H 0 0 0 0 0 0 -4.9245 4.6533 8.7559 H 0 0 0 0 0 0 -3.6344 4.6248 6.6450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03368218 > 31.8517 > 0.000128032 > 1 > ZINC03368218-1144 $$$$ ZINC03368855 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3319 5.0215 -1.3836 C 0 0 0 0 0 0 1.7411 4.9845 -0.8154 C 0 0 0 0 0 0 2.6191 6.0559 -1.0855 C 0 0 0 0 0 0 3.9306 6.0490 -0.5756 C 0 0 0 0 0 0 4.3698 4.9693 0.2115 C 0 0 0 0 0 0 3.4989 3.8985 0.4858 C 0 0 0 0 0 0 2.1830 3.8909 -0.0295 C 0 0 0 0 0 0 1.3272 2.8851 0.2444 N 0 0 0 0 0 0 1.4178 1.5155 0.3044 C 0 0 0 0 0 0 0.2476 0.9231 0.4322 N 0 0 0 0 0 0 0.3618 -0.4011 0.4874 C 0 0 0 0 0 0 1.4760 -1.1235 0.4261 N 0 0 0 0 0 0 2.5380 -0.3630 0.2884 C 0 0 0 0 0 0 2.6128 0.9480 0.2295 N 0 0 0 0 0 0 3.7194 -1.0272 0.2093 N 0 0 0 0 0 0 -0.9309 -1.1760 0.5796 C 0 0 0 0 0 0 -1.5101 -1.3585 -0.7006 O 0 0 0 0 0 0 -2.6885 -1.9597 -0.7821 C 0 0 0 0 0 0 -3.3389 -2.3838 0.1733 O 0 0 0 0 0 0 -3.1779 -2.0796 -2.2258 C 0 0 0 0 0 0 -4.5548 -2.7537 -2.3518 C 0 0 0 0 0 0 -5.0202 -2.8563 -3.8151 C 0 0 0 0 0 0 -6.3344 -3.4963 -3.9229 N 0 0 0 0 0 0 -6.5124 -4.8336 -4.0664 C 0 0 0 0 0 0 -5.6549 -5.7136 -4.1338 O 0 0 0 0 0 0 -7.9776 -5.0571 -4.1326 C 0 0 0 0 0 0 -8.7109 -6.2465 -4.2764 C 0 0 0 0 0 0 -10.1220 -6.1289 -4.3056 C 0 0 0 0 0 0 -10.7496 -4.8589 -4.1933 C 0 0 0 0 0 0 -9.9795 -3.6789 -4.0493 C 0 0 0 0 0 0 -8.5833 -3.8311 -4.0241 C 0 0 0 0 0 0 -7.5085 -2.8175 -3.8881 C 0 0 0 0 0 0 -7.6846 -1.6053 -3.7704 O 0 0 0 0 0 0 -0.4007 5.0810 -0.5786 H 0 0 0 0 0 0 0.1871 5.8832 -2.0353 H 0 0 0 0 0 0 0.1347 4.1234 -1.9699 H 0 0 0 0 0 0 2.2915 6.8909 -1.6873 H 0 0 0 0 0 0 4.5984 6.8717 -0.7868 H 0 0 0 0 0 0 5.3743 4.9601 0.6078 H 0 0 0 0 0 0 3.8516 3.0815 1.0980 H 0 0 0 0 0 0 0.3628 3.1630 0.2064 H 0 0 0 0 0 0 3.7240 -1.9995 0.4658 H 0 0 0 0 0 0 4.5602 -0.4835 0.3081 H 0 0 0 0 0 0 -0.7422 -2.1460 1.0424 H 0 0 0 0 0 0 -1.6218 -0.6367 1.2297 H 0 0 0 0 0 0 -3.2129 -1.0790 -2.6570 H 0 0 0 0 0 0 -2.4350 -2.6427 -2.7908 H 0 0 0 0 0 0 -4.5107 -3.7505 -1.9088 H 0 0 0 0 0 0 -5.2872 -2.1895 -1.7711 H 0 0 0 0 0 0 -5.0596 -1.8618 -4.2640 H 0 0 0 0 0 0 -4.2896 -3.4192 -4.3996 H 0 0 0 0 0 0 -8.2147 -7.2035 -4.3598 H 0 0 0 0 0 0 -10.7292 -7.0165 -4.4143 H 0 0 0 0 0 0 -11.8281 -4.7924 -4.2176 H 0 0 0 0 0 0 -10.4381 -2.7037 -3.9619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 32 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC03368855 > -198.252 > 9.41696e-05 > 1 > ZINC03368855-1145 $$$$ ZINC03369257 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.0537 0.7609 3.7983 C 0 0 0 0 0 0 0.9683 1.0352 2.8685 C 0 0 0 0 0 0 1.0878 0.2541 1.7021 C 0 0 0 0 0 0 0.1848 -0.7996 1.4583 C 0 0 0 0 0 0 -0.8336 -1.0773 2.3961 C 0 0 0 0 0 0 -0.9540 -0.2964 3.5624 C 0 0 0 0 0 0 0.3239 -1.5513 0.3200 O 0 0 0 0 0 0 -0.7536 -1.6241 -0.5244 C 0 0 0 0 0 0 -1.2573 -0.4689 -1.1560 C 0 0 0 0 0 0 -2.3595 -0.5673 -2.0256 C 0 0 0 0 0 0 -2.9621 -1.8172 -2.2675 C 0 0 0 0 0 0 -2.4657 -2.9830 -1.6351 C 0 0 0 0 0 0 -1.3526 -2.8743 -0.7740 C 0 0 0 0 0 0 -3.0042 -4.2836 -1.8315 N 0 0 0 0 0 0 -4.1829 -4.6610 -2.3575 C 0 0 0 0 0 0 -5.0433 -3.8913 -2.7776 O 0 0 0 0 0 0 -4.4617 -6.1651 -2.3799 C 0 0 0 0 0 0 -2.9932 -7.1932 -2.7130 S 0 0 0 0 0 0 -3.0916 -8.5632 -1.5956 C 0 0 0 0 0 0 -3.2854 -9.8400 -2.1596 C 0 0 0 0 0 0 -3.4039 -10.9773 -1.3391 C 0 0 0 0 0 0 -3.3216 -10.8494 0.0644 C 0 0 0 0 0 0 -3.1371 -9.5688 0.6274 C 0 0 0 0 0 0 -3.0038 -8.4186 -0.1828 C 0 0 0 0 0 0 -2.7866 -7.1173 0.4765 N 0 3 0 0 0 0 -1.9410 -6.3542 0.0189 O 0 0 0 0 0 0 -3.4604 -6.8672 1.4691 O 0 5 0 0 0 0 -3.4716 -12.0396 0.9650 C 0 0 0 0 0 0 -3.9545 -11.9444 2.0853 O 0 0 0 0 0 0 -2.9848 -13.1873 0.5123 N 0 0 0 0 0 0 -0.1458 1.3596 4.6932 H 0 0 0 0 0 0 1.6617 1.8436 3.0495 H 0 0 0 0 0 0 1.8723 0.4619 0.9895 H 0 0 0 0 0 0 -1.5243 -1.8888 2.2184 H 0 0 0 0 0 0 -1.7370 -0.5103 4.2752 H 0 0 0 0 0 0 -0.7976 0.4912 -0.9717 H 0 0 0 0 0 0 -2.7447 0.3173 -2.5110 H 0 0 0 0 0 0 -3.7990 -1.8555 -2.9484 H 0 0 0 0 0 0 -0.9505 -3.7502 -0.2855 H 0 0 0 0 0 0 -2.4338 -5.0465 -1.4890 H 0 0 0 0 0 0 -4.8994 -6.4405 -1.4206 H 0 0 0 0 0 0 -5.2157 -6.3787 -3.1382 H 0 0 0 0 0 0 -3.3577 -9.9449 -3.2330 H 0 0 0 0 0 0 -3.5778 -11.9404 -1.7970 H 0 0 0 0 0 0 -3.0891 -9.4648 1.7033 H 0 0 0 0 0 0 -2.5315 -13.2305 -0.3841 H 0 0 0 0 0 0 -3.0487 -13.9912 1.1161 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03369257 > 1.21951 > 0.000130688 > 1 > ZINC03369257-1146 $$$$ ZINC03372587 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.0790 0.9517 0.8109 C 0 0 0 0 0 0 2.0317 1.7606 1.2924 C 0 0 0 0 0 0 0.7221 1.2479 1.3704 C 0 0 0 0 0 0 0.4524 -0.0764 0.9690 C 0 0 0 0 0 0 1.5024 -0.8856 0.4880 C 0 0 0 0 0 0 2.8153 -0.3719 0.4082 C 0 0 0 0 0 0 1.1834 -2.2914 0.0748 C 0 0 0 0 0 0 2.0732 -3.0124 -0.3861 O 0 0 0 0 0 0 -0.0999 -2.7000 0.2674 N 0 0 0 0 0 0 -1.1105 -1.7882 0.6984 C 0 0 0 0 0 0 -0.8559 -0.5612 1.0448 N 0 0 0 0 0 0 -2.8077 -2.4753 0.6984 S 0 0 0 0 0 0 -3.7921 -1.0125 1.1537 C 0 0 0 0 0 0 -5.3037 -1.2298 1.1000 C 0 0 0 0 0 0 -6.0273 -0.5153 1.7890 O 0 0 0 0 0 0 -5.7486 -2.1845 0.2619 N 0 0 0 0 0 0 -7.0764 -2.6099 -0.0135 C 0 0 0 0 0 0 -8.1892 -2.3093 0.8083 C 0 0 0 0 0 0 -9.4725 -2.7830 0.4714 C 0 0 0 0 0 0 -9.6674 -3.5609 -0.6923 C 0 0 0 0 0 0 -8.5532 -3.8823 -1.4948 C 0 0 0 0 0 0 -7.2695 -3.4100 -1.1593 C 0 0 0 0 0 0 -11.0254 -4.0835 -1.0592 C 0 0 0 0 0 0 -11.1770 -5.1406 -1.6590 O 0 0 0 0 0 0 -12.0533 -3.2985 -0.7645 N 0 0 0 0 0 0 -0.4479 -4.0926 -0.0932 C 0 0 0 0 0 0 -0.8304 -4.2361 -1.5339 C 0 0 0 0 0 0 -0.1782 -4.0052 -2.7135 C 0 0 0 0 0 0 -1.0999 -4.3180 -3.7504 C 0 0 0 0 0 0 -2.2483 -4.7145 -3.1267 C 0 0 0 0 0 0 -2.1016 -4.6643 -1.7746 O 0 0 0 0 0 0 4.0836 1.3451 0.7504 H 0 0 0 0 0 0 2.2319 2.7762 1.6015 H 0 0 0 0 0 0 -0.0764 1.8761 1.7389 H 0 0 0 0 0 0 3.6198 -0.9930 0.0394 H 0 0 0 0 0 0 -3.5138 -0.6968 2.1599 H 0 0 0 0 0 0 -3.5472 -0.1891 0.4822 H 0 0 0 0 0 0 -5.0246 -2.6521 -0.2622 H 0 0 0 0 0 0 -8.0835 -1.7283 1.7121 H 0 0 0 0 0 0 -10.3000 -2.5553 1.1266 H 0 0 0 0 0 0 -8.6874 -4.4963 -2.3747 H 0 0 0 0 0 0 -6.4363 -3.6697 -1.7959 H 0 0 0 0 0 0 -11.8911 -2.4050 -0.3324 H 0 0 0 0 0 0 -12.9738 -3.6094 -1.0273 H 0 0 0 0 0 0 0.4050 -4.7477 0.0930 H 0 0 0 0 0 0 -1.2050 -4.5268 0.5582 H 0 0 0 0 0 0 0.8410 -3.6579 -2.8139 H 0 0 0 0 0 0 -0.9409 -4.2633 -4.8178 H 0 0 0 0 0 0 -3.2143 -5.0501 -3.4762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 M END > ZINC03372587 > -36.8366 > 0.000120875 > 1 > ZINC03372587-1147 $$$$ ZINC03378212 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 12.6354 5.7953 1.4236 C 0 0 0 0 0 0 11.8645 6.9536 1.1381 O 0 0 0 0 0 0 12.5039 8.1784 1.1299 C 0 0 0 0 0 0 13.8897 8.3477 1.3746 C 0 0 0 0 0 0 14.4679 9.6306 1.3444 C 0 0 0 0 0 0 13.6711 10.7558 1.0692 C 0 0 0 0 0 0 12.2944 10.6010 0.8248 C 0 0 0 0 0 0 11.7067 9.3132 0.8563 C 0 0 0 0 0 0 10.3311 9.0540 0.6223 N 0 0 0 0 0 0 9.3168 9.8845 0.3377 C 0 0 0 0 0 0 9.3858 11.1122 0.3256 O 0 0 0 0 0 0 7.9972 9.1988 0.1194 C 0 0 0 0 0 0 6.8013 9.8373 0.5108 C 0 0 0 0 0 0 5.5551 9.2146 0.3039 C 0 0 0 0 0 0 5.4812 7.9420 -0.3003 C 0 0 0 0 0 0 6.6770 7.3121 -0.7206 C 0 0 0 0 0 0 7.9227 7.9363 -0.5135 C 0 0 0 0 0 0 4.1881 7.3840 -0.4915 N 0 0 0 0 0 0 3.8392 6.1070 -0.7132 C 0 0 0 0 0 0 4.6223 5.1572 -0.7712 O 0 0 0 0 0 0 2.3416 5.8428 -0.8822 C 0 0 0 0 0 0 2.0651 4.4310 -1.0849 N 0 0 0 0 0 0 0.8838 3.8178 -1.2733 C 0 0 0 0 0 0 -0.3285 4.5421 -1.2960 C 0 0 0 0 0 0 -1.5519 3.8732 -1.4954 C 0 0 0 0 0 0 -1.5711 2.4763 -1.6732 C 0 0 0 0 0 0 -0.3639 1.7484 -1.6514 C 0 0 0 0 0 0 0.8597 2.4200 -1.4517 C 0 0 0 0 0 0 -0.3784 0.3069 -1.8344 C 0 0 0 0 0 0 -0.3905 -0.8405 -1.9800 N 0 0 0 0 0 0 13.4209 5.6459 0.6816 H 0 0 0 0 0 0 13.0811 5.8476 2.4179 H 0 0 0 0 0 0 11.9891 4.9179 1.3991 H 0 0 0 0 0 0 14.5338 7.5089 1.5876 H 0 0 0 0 0 0 15.5252 9.7515 1.5319 H 0 0 0 0 0 0 14.1138 11.7412 1.0447 H 0 0 0 0 0 0 11.7147 11.4868 0.6157 H 0 0 0 0 0 0 10.0887 8.0764 0.6730 H 0 0 0 0 0 0 6.8425 10.8131 0.9752 H 0 0 0 0 0 0 4.6583 9.7271 0.6199 H 0 0 0 0 0 0 6.6627 6.3535 -1.2176 H 0 0 0 0 0 0 8.8162 7.4375 -0.8604 H 0 0 0 0 0 0 3.4189 8.0271 -0.4029 H 0 0 0 0 0 0 1.9741 6.4113 -1.7377 H 0 0 0 0 0 0 1.8139 6.1913 0.0067 H 0 0 0 0 0 0 2.9259 3.8885 -1.0761 H 0 0 0 0 0 0 -0.3348 5.6133 -1.1617 H 0 0 0 0 0 0 -2.4755 4.4333 -1.5118 H 0 0 0 0 0 0 -2.5120 1.9657 -1.8261 H 0 0 0 0 0 0 1.7806 1.8541 -1.4365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 3 0 0 0 M END > ZINC03378212 > -3.31055 > 0.000101329 > 1 > ZINC03378212-1148 $$$$ ZINC03380014 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.3786 1.7207 -3.7725 C 0 0 0 0 0 0 7.2882 0.3355 -3.5358 C 0 0 0 0 0 0 7.2753 -0.1533 -2.2149 C 0 0 0 0 0 0 7.3446 0.7351 -1.1234 C 0 0 0 0 0 0 7.4446 2.1240 -1.3667 C 0 0 0 0 0 0 7.4587 2.6146 -2.6873 C 0 0 0 0 0 0 7.3290 0.2180 0.1501 O 0 0 0 0 0 0 6.4851 0.7907 1.0698 C 0 0 0 0 0 0 7.0410 1.7014 1.9927 C 0 0 0 0 0 0 6.2281 2.3505 2.9393 C 0 0 0 0 0 0 4.8479 2.0863 2.9734 C 0 0 0 0 0 0 4.2865 1.1656 2.0681 C 0 0 0 0 0 0 5.0943 0.4988 1.1135 C 0 0 0 0 0 0 4.4715 -0.4982 0.1939 C 0 0 0 0 0 0 5.0492 -1.4789 -0.2743 O 0 0 0 0 0 0 3.1907 -0.1983 -0.0814 O 0 0 0 0 0 0 2.4436 -1.0390 -0.9555 C 0 0 0 0 0 0 1.0804 -0.4038 -1.2362 C 0 0 0 0 0 0 0.1435 -1.1179 -1.5852 O 0 0 0 0 0 0 1.0013 0.9295 -1.0718 N 0 0 0 0 0 0 -0.1050 1.8021 -1.2489 C 0 0 0 0 0 0 -0.0354 3.0673 -0.6239 C 0 0 0 0 0 0 -1.0884 3.9926 -0.7670 C 0 0 0 0 0 0 -2.2100 3.6579 -1.5469 C 0 0 0 0 0 0 -2.2891 2.4065 -2.1857 C 0 0 0 0 0 0 -1.2364 1.4807 -2.0405 C 0 0 0 0 0 0 -3.5422 4.8433 -1.7086 S 0 0 0 0 0 0 -2.9823 6.1795 -1.9472 O 0 0 0 0 0 0 -4.5783 4.2783 -2.5824 O 0 0 0 0 0 0 -4.2070 4.8660 -0.1460 N 0 0 0 0 0 0 7.3913 2.0965 -4.7857 H 0 0 0 0 0 0 7.2309 -0.3539 -4.3656 H 0 0 0 0 0 0 7.2038 -1.2160 -2.0316 H 0 0 0 0 0 0 7.5119 2.8183 -0.5426 H 0 0 0 0 0 0 7.5344 3.6771 -2.8670 H 0 0 0 0 0 0 8.1011 1.9077 1.9633 H 0 0 0 0 0 0 6.6648 3.0492 3.6383 H 0 0 0 0 0 0 4.2218 2.5804 3.7028 H 0 0 0 0 0 0 3.2277 0.9594 2.1310 H 0 0 0 0 0 0 2.3015 -2.0229 -0.5048 H 0 0 0 0 0 0 2.9627 -1.1770 -1.9059 H 0 0 0 0 0 0 1.8484 1.3405 -0.7080 H 0 0 0 0 0 0 0.8214 3.3392 -0.0243 H 0 0 0 0 0 0 -1.0475 4.9606 -0.2885 H 0 0 0 0 0 0 -3.1520 2.1624 -2.7882 H 0 0 0 0 0 0 -1.3167 0.5336 -2.5534 H 0 0 0 0 0 0 -4.7450 4.0130 -0.0113 H 0 0 0 0 0 0 -4.8101 5.6823 -0.0736 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03380014 > -11.9773 > 0.000138771 > 1 > ZINC03380014-1149 $$$$ ZINC03380216 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.4247 1.0720 -1.0266 C 0 0 0 0 0 0 -0.0501 0.7188 -0.4828 C 0 0 0 0 0 0 0.9774 1.6851 -0.5323 C 0 0 0 0 0 0 2.2611 1.3868 -0.0390 C 0 0 0 0 0 0 2.5227 0.1187 0.5102 C 0 0 0 0 0 0 1.5021 -0.8489 0.5639 C 0 0 0 0 0 0 0.2123 -0.5628 0.0625 C 0 0 0 0 0 0 -0.7839 -1.4696 0.1290 N 0 0 0 0 0 0 -0.8895 -2.8208 -0.0954 C 0 0 0 0 0 0 -2.1348 -3.2525 -0.0891 N 0 0 0 0 0 0 -2.2100 -4.5616 -0.3096 C 0 0 0 0 0 0 -1.2087 -5.4083 -0.5266 N 0 0 0 0 0 0 -0.0463 -4.7969 -0.5063 C 0 0 0 0 0 0 0.2146 -3.5266 -0.2916 N 0 0 0 0 0 0 1.0306 -5.5931 -0.7282 N 0 0 0 0 0 0 -3.5994 -5.1435 -0.3869 C 0 0 0 0 0 0 -4.1000 -5.0735 -1.7087 O 0 0 0 0 0 0 -5.3198 -5.5488 -1.9614 C 0 0 0 0 0 0 -6.0269 -6.0533 -1.0879 O 0 0 0 0 0 0 -5.7100 -5.4038 -3.4016 C 0 0 0 0 0 0 -4.7302 -5.0654 -4.3710 C 0 0 0 0 0 0 -5.0693 -4.9279 -5.7303 C 0 0 0 0 0 0 -6.3971 -5.1234 -6.1454 C 0 0 0 0 0 0 -7.3815 -5.4565 -5.1988 C 0 0 0 0 0 0 -7.0505 -5.6044 -3.8335 C 0 0 0 0 0 0 -8.0541 -5.9055 -2.9458 O 0 0 0 0 0 0 -8.6840 -7.1145 -3.0911 C 0 0 0 0 0 0 -10.0565 -7.1468 -3.4087 C 0 0 0 0 0 0 -10.7207 -8.3803 -3.5579 C 0 0 0 0 0 0 -10.0138 -9.5864 -3.3838 C 0 0 0 0 0 0 -8.6438 -9.5579 -3.0569 C 0 0 0 0 0 0 -7.9808 -8.3240 -2.9082 C 0 0 0 0 0 0 -2.1621 1.0728 -0.2238 H 0 0 0 0 0 0 -1.4291 2.0590 -1.4891 H 0 0 0 0 0 0 -1.7319 0.3485 -1.7825 H 0 0 0 0 0 0 0.7868 2.6626 -0.9503 H 0 0 0 0 0 0 3.0438 2.1305 -0.0807 H 0 0 0 0 0 0 3.5052 -0.1147 0.8928 H 0 0 0 0 0 0 1.7197 -1.8147 0.9956 H 0 0 0 0 0 0 -1.6978 -1.0536 0.1530 H 0 0 0 0 0 0 0.8911 -6.5876 -0.6758 H 0 0 0 0 0 0 1.9365 -5.2083 -0.5191 H 0 0 0 0 0 0 -3.5751 -6.1813 -0.0508 H 0 0 0 0 0 0 -4.2574 -4.5976 0.2912 H 0 0 0 0 0 0 -3.6988 -4.9115 -4.0880 H 0 0 0 0 0 0 -4.3088 -4.6718 -6.4543 H 0 0 0 0 0 0 -6.6623 -5.0165 -7.1872 H 0 0 0 0 0 0 -8.4028 -5.6007 -5.5200 H 0 0 0 0 0 0 -10.5974 -6.2211 -3.5379 H 0 0 0 0 0 0 -11.7725 -8.4002 -3.8032 H 0 0 0 0 0 0 -10.5230 -10.5328 -3.4964 H 0 0 0 0 0 0 -8.1010 -10.4813 -2.9169 H 0 0 0 0 0 0 -6.9322 -8.3017 -2.6504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03380216 > -212.308 > 0.00010813 > 1 > ZINC03380216-1150 $$$$ ZINC03380789 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 13.5350 1.8562 0.2850 C 0 0 0 0 0 0 13.6871 0.6039 0.9105 C 0 0 0 0 0 0 12.5592 -0.0720 1.4141 C 0 0 0 0 0 0 11.2858 0.5136 1.2879 C 0 0 0 0 0 0 11.1067 1.7803 0.6591 C 0 0 0 0 0 0 12.2551 2.4329 0.1638 C 0 0 0 0 0 0 9.7968 2.2448 0.6000 N 0 0 0 0 0 0 8.9742 1.3628 1.1798 C 0 0 0 0 0 0 9.7254 -0.1060 1.8176 S 0 0 0 0 0 0 7.4996 1.5806 1.2313 C 0 0 0 0 0 0 6.7892 1.0570 -0.0247 C 0 0 0 0 0 0 5.2701 1.3056 0.0089 C 0 0 0 0 0 0 4.5393 0.7778 -1.2259 C 0 0 0 0 0 0 5.1115 0.1465 -2.1126 O 0 0 0 0 0 0 3.2366 1.0796 -1.2094 O 0 0 0 0 0 0 2.4122 0.6529 -2.2937 C 0 0 0 0 0 0 0.9641 1.1030 -2.0742 C 0 0 0 0 0 0 0.1236 0.8501 -2.9343 O 0 0 0 0 0 0 0.7096 1.7705 -0.9341 N 0 0 0 0 0 0 -0.5087 2.3150 -0.4467 C 0 0 0 0 0 0 -1.7862 1.9270 -0.9170 C 0 0 0 0 0 0 -2.9510 2.5014 -0.3712 C 0 0 0 0 0 0 -2.8602 3.4743 0.6500 C 0 0 0 0 0 0 -1.5877 3.8390 1.1363 C 0 0 0 0 0 0 -0.4221 3.2656 0.5920 C 0 0 0 0 0 0 -4.0911 4.0872 1.2506 C 0 0 0 0 0 0 -4.1326 4.4561 2.4179 O 0 0 0 0 0 0 -5.1118 4.2775 0.4251 N 0 0 0 0 0 0 14.4000 2.3758 -0.1031 H 0 0 0 0 0 0 14.6706 0.1621 1.0019 H 0 0 0 0 0 0 12.6622 -1.0339 1.8941 H 0 0 0 0 0 0 12.1339 3.3915 -0.3155 H 0 0 0 0 0 0 7.3111 2.6478 1.3551 H 0 0 0 0 0 0 7.1074 1.0879 2.1214 H 0 0 0 0 0 0 6.9879 -0.0106 -0.1330 H 0 0 0 0 0 0 7.2184 1.5381 -0.9056 H 0 0 0 0 0 0 5.0724 2.3743 0.0928 H 0 0 0 0 0 0 4.8361 0.8307 0.8887 H 0 0 0 0 0 0 2.4311 -0.4347 -2.3848 H 0 0 0 0 0 0 2.7710 1.0721 -3.2356 H 0 0 0 0 0 0 1.5335 1.9367 -0.3759 H 0 0 0 0 0 0 -1.8999 1.1791 -1.6874 H 0 0 0 0 0 0 -3.9133 2.1733 -0.7351 H 0 0 0 0 0 0 -1.5080 4.5657 1.9331 H 0 0 0 0 0 0 0.5386 3.5690 0.9818 H 0 0 0 0 0 0 -5.0228 4.0261 -0.5446 H 0 0 0 0 0 0 -5.9398 4.7160 0.7928 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03380789 > -44.5086 > 0.000108558 > 1 > ZINC03380789-1151 $$$$ ZINC03383043 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.1094 -0.5027 -2.3542 C 0 0 0 0 0 0 2.9277 0.3991 -1.2880 C 0 0 0 0 0 0 1.6327 0.6671 -0.8027 C 0 0 0 0 0 0 0.5117 0.0410 -1.3842 C 0 0 0 0 0 0 0.6989 -0.8693 -2.4472 C 0 0 0 0 0 0 1.9936 -1.1380 -2.9324 C 0 0 0 0 0 0 -0.7134 0.3042 -0.8922 N 0 0 0 0 0 0 -1.9696 0.2903 -1.3900 C 0 0 0 0 0 0 -2.1542 0.6174 -2.7528 C 0 0 0 0 0 0 -3.4334 0.6106 -3.3341 C 0 0 0 0 0 0 -4.5527 0.2827 -2.5533 C 0 0 0 0 0 0 -4.3879 -0.0306 -1.1918 C 0 0 0 0 0 0 -3.1054 -0.0294 -0.5839 C 0 0 0 0 0 0 -3.0053 -0.3539 0.8793 C 0 0 0 0 0 0 -2.0662 -0.0199 1.6054 O 0 0 0 0 0 0 -4.0550 -1.0685 1.3257 O 0 0 0 0 0 0 -4.1154 -1.4521 2.6963 C 0 0 0 0 0 0 -5.3443 -2.3334 2.9289 C 0 0 0 0 0 0 -5.8304 -2.4027 4.0550 O 0 0 0 0 0 0 -5.8214 -2.9845 1.8522 N 0 0 0 0 0 0 -6.9328 -3.8617 1.7411 C 0 0 0 0 0 0 -7.4587 -4.0765 0.4474 C 0 0 0 0 0 0 -8.5518 -4.9450 0.2568 C 0 0 0 0 0 0 -9.1147 -5.6108 1.3604 C 0 0 0 0 0 0 -8.5948 -5.4169 2.6536 C 0 0 0 0 0 0 -7.5027 -4.5466 2.8440 C 0 0 0 0 0 0 -10.5099 -6.7022 1.0991 S 0 0 0 0 0 0 -10.2594 -7.5438 -0.0776 O 0 0 0 0 0 0 -10.9069 -7.2834 2.3878 O 0 0 0 0 0 0 -11.7478 -5.6216 0.6702 N 0 0 0 0 0 0 4.1029 -0.7087 -2.7259 H 0 0 0 0 0 0 3.7814 0.8866 -0.8406 H 0 0 0 0 0 0 1.5078 1.3630 0.0141 H 0 0 0 0 0 0 -0.1476 -1.3718 -2.8913 H 0 0 0 0 0 0 2.1291 -1.8347 -3.7464 H 0 0 0 0 0 0 -0.6992 0.4765 0.1082 H 0 0 0 0 0 0 -1.3055 0.8830 -3.3666 H 0 0 0 0 0 0 -3.5524 0.8628 -4.3777 H 0 0 0 0 0 0 -5.5387 0.2836 -2.9960 H 0 0 0 0 0 0 -5.2733 -0.2539 -0.6152 H 0 0 0 0 0 0 -3.2249 -2.0138 2.9844 H 0 0 0 0 0 0 -4.1765 -0.5692 3.3354 H 0 0 0 0 0 0 -5.3423 -2.7513 0.9951 H 0 0 0 0 0 0 -7.0347 -3.5744 -0.4102 H 0 0 0 0 0 0 -8.9650 -5.1118 -0.7277 H 0 0 0 0 0 0 -9.0303 -5.9388 3.4934 H 0 0 0 0 0 0 -7.1149 -4.4278 3.8450 H 0 0 0 0 0 0 -12.0592 -5.1374 1.5091 H 0 0 0 0 0 0 -12.5103 -6.1621 0.2676 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03383043 > -9.51439 > 0.000139336 > 1 > ZINC03383043-1152 $$$$ ZINC03383837 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 12.6774 2.9459 -1.2157 C 0 0 0 0 0 0 11.3681 2.9256 -0.6971 C 0 0 0 0 0 0 11.0168 2.0174 0.3231 C 0 0 0 0 0 0 12.0050 1.1452 0.8382 C 0 0 0 0 0 0 13.3142 1.1671 0.3182 C 0 0 0 0 0 0 13.6568 2.0575 -0.7247 C 0 0 0 0 0 0 15.0493 2.1018 -1.2819 C 0 0 0 0 0 0 15.5425 3.1320 -1.7244 O 0 0 0 0 0 0 15.6932 0.9435 -1.3388 N 0 0 0 0 0 0 9.6825 2.0669 0.8053 N 0 0 0 0 0 0 8.9801 1.1403 1.4804 C 0 0 0 0 0 0 9.4122 0.0340 1.7979 O 0 0 0 0 0 0 7.5386 1.5197 1.8551 C 0 0 0 0 0 0 6.6641 1.4268 0.7295 O 0 0 0 0 0 0 6.6350 2.3873 -0.2125 C 0 0 0 0 0 0 7.3462 3.3930 -0.2254 O 0 0 0 0 0 0 5.6184 2.1104 -1.3163 C 0 0 0 0 0 0 3.9202 2.1264 -0.6658 S 0 0 0 0 0 0 3.0004 1.7611 -2.2000 C 0 0 0 0 0 0 1.4791 1.6761 -2.0411 C 0 0 0 0 0 0 0.7978 1.3929 -3.0227 O 0 0 0 0 0 0 0.9915 1.9143 -0.8110 N 0 0 0 0 0 0 -0.3477 1.9085 -0.3349 C 0 0 0 0 0 0 -1.4871 1.9007 -1.1770 C 0 0 0 0 0 0 -2.7815 1.9076 -0.6213 C 0 0 0 0 0 0 -2.9521 1.9278 0.7748 C 0 0 0 0 0 0 -1.8259 1.9439 1.6176 C 0 0 0 0 0 0 -0.5305 1.9371 1.0648 C 0 0 0 0 0 0 -4.5376 1.9369 1.4526 Cl 0 0 0 0 0 0 12.9351 3.6478 -1.9969 H 0 0 0 0 0 0 10.6367 3.6147 -1.0947 H 0 0 0 0 0 0 11.7846 0.4590 1.6424 H 0 0 0 0 0 0 14.0540 0.5041 0.7415 H 0 0 0 0 0 0 15.2357 0.1027 -1.0302 H 0 0 0 0 0 0 16.6175 0.9376 -1.7371 H 0 0 0 0 0 0 9.1399 2.8754 0.5240 H 0 0 0 0 0 0 7.5121 2.5163 2.3000 H 0 0 0 0 0 0 7.1809 0.8315 2.6215 H 0 0 0 0 0 0 5.8335 1.1397 -1.7632 H 0 0 0 0 0 0 5.7204 2.8648 -2.0966 H 0 0 0 0 0 0 3.3527 0.8136 -2.6087 H 0 0 0 0 0 0 3.2230 2.5296 -2.9409 H 0 0 0 0 0 0 1.7134 2.0884 -0.1252 H 0 0 0 0 0 0 -1.3990 1.8953 -2.2527 H 0 0 0 0 0 0 -3.6457 1.8994 -1.2689 H 0 0 0 0 0 0 -1.9583 1.9617 2.6893 H 0 0 0 0 0 0 0.3211 1.9495 1.7293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03383837 > -32.4735 > 9.90578e-05 > 1 > ZINC03383837-1153 $$$$ ZINC03384945 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.2130 -3.4010 1.3461 C 0 0 0 0 0 0 -6.8378 -3.7711 0.0398 C 0 0 0 0 0 0 -5.9264 -2.9764 -0.6831 C 0 0 0 0 0 0 -5.3834 -1.8132 -0.1025 C 0 0 0 0 0 0 -5.7675 -1.4404 1.2040 C 0 0 0 0 0 0 -6.6785 -2.2347 1.9277 C 0 0 0 0 0 0 -4.5025 -1.0512 -0.8265 O 0 0 0 0 0 0 -3.2633 -0.8219 -0.2861 C 0 0 0 0 0 0 -2.4195 -1.8887 0.0867 C 0 0 0 0 0 0 -1.1476 -1.6284 0.6336 C 0 0 0 0 0 0 -0.6963 -0.3000 0.8083 C 0 0 0 0 0 0 -1.5481 0.7658 0.4268 C 0 0 0 0 0 0 -2.8206 0.5036 -0.1187 C 0 0 0 0 0 0 0.6572 -0.0622 1.3879 C 0 0 0 0 0 0 1.3878 -0.9592 1.8079 O 0 0 0 0 0 0 1.0034 1.2358 1.3904 O 0 0 0 0 0 0 2.2637 1.6244 1.9315 C 0 0 0 0 0 0 2.4713 3.1302 1.7488 C 0 0 0 0 0 0 3.3766 3.6884 2.3635 O 0 0 0 0 0 0 1.6447 3.7493 0.8859 N 0 0 0 0 0 0 1.5847 5.1160 0.5037 C 0 0 0 0 0 0 0.8853 5.4228 -0.6851 C 0 0 0 0 0 0 0.7693 6.7579 -1.1206 C 0 0 0 0 0 0 1.3437 7.7922 -0.3601 C 0 0 0 0 0 0 2.0346 7.5044 0.8315 C 0 0 0 0 0 0 2.1520 6.1687 1.2656 C 0 0 0 0 0 0 1.1945 9.4811 -0.9358 S 0 0 0 0 0 0 -0.1976 9.7451 -1.3204 O 0 0 0 0 0 0 1.9157 10.3643 -0.0106 O 0 0 0 0 0 0 2.1014 9.4636 -2.3717 N 0 0 0 0 0 0 -7.9125 -4.0100 1.9008 H 0 0 0 0 0 0 -7.2497 -4.6633 -0.4090 H 0 0 0 0 0 0 -5.6399 -3.2581 -1.6858 H 0 0 0 0 0 0 -5.3603 -0.5454 1.6511 H 0 0 0 0 0 0 -6.9676 -1.9478 2.9283 H 0 0 0 0 0 0 -2.7504 -2.9090 -0.0438 H 0 0 0 0 0 0 -0.5161 -2.4589 0.9178 H 0 0 0 0 0 0 -1.2440 1.7941 0.5517 H 0 0 0 0 0 0 -3.4656 1.3205 -0.4079 H 0 0 0 0 0 0 2.3111 1.3832 2.9951 H 0 0 0 0 0 0 3.0799 1.0985 1.4327 H 0 0 0 0 0 0 0.9994 3.1229 0.4287 H 0 0 0 0 0 0 0.4368 4.6394 -1.2788 H 0 0 0 0 0 0 0.2415 7.0026 -2.0313 H 0 0 0 0 0 0 2.4671 8.3073 1.4109 H 0 0 0 0 0 0 2.6749 5.9794 2.1914 H 0 0 0 0 0 0 1.8761 10.3066 -2.8952 H 0 0 0 0 0 0 3.0895 9.4486 -2.1296 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03384945 > -17.6098 > 6.61238e-05 > 1 > ZINC03384945-1154 $$$$ ZINC03386625 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.4536 0.0696 1.3149 C 0 0 0 0 0 0 2.4076 1.0036 0.0907 C 0 0 1 0 0 0 2.5708 0.4292 -0.8233 H 0 0 0 0 0 0 1.0547 1.7065 -0.0617 C 0 0 0 0 0 0 1.0660 2.9289 -0.2029 O 0 0 0 0 0 0 -0.0579 0.9545 -0.0485 N 0 0 0 0 0 0 -1.4019 1.4270 -0.1051 C 0 0 0 0 0 0 -1.7718 2.3861 -1.0789 C 0 0 0 0 0 0 -3.1082 2.8085 -1.1991 C 0 0 0 0 0 0 -4.0962 2.2672 -0.3590 C 0 0 0 0 0 0 -3.7440 1.3105 0.6103 C 0 0 0 0 0 0 -2.4029 0.8921 0.7580 C 0 0 0 0 0 0 -2.1149 -0.1020 1.8322 C 0 0 0 0 0 0 -2.6628 -1.2022 1.8406 O 0 0 0 0 0 0 -1.0924 0.2740 2.8571 C 0 0 0 0 0 0 -0.7723 1.6269 3.1300 C 0 0 0 0 0 0 0.1907 1.9516 4.1057 C 0 0 0 0 0 0 0.8398 0.9293 4.8230 C 0 0 0 0 0 0 0.5239 -0.4181 4.5661 C 0 0 0 0 0 0 -0.4390 -0.7434 3.5903 C 0 0 0 0 0 0 4.7168 1.8077 -0.4679 C 0 0 0 0 0 0 5.6394 2.9880 -0.2458 C 0 0 0 0 0 0 5.5910 4.0992 -1.1184 C 0 0 0 0 0 0 6.4272 5.2114 -0.8919 C 0 0 0 0 0 0 7.3080 5.2127 0.2060 C 0 0 0 0 0 0 7.3725 4.1040 1.0716 C 0 0 0 0 0 0 6.5364 2.9913 0.8469 C 0 0 0 0 0 0 8.3488 6.6403 0.4939 S 0 0 0 0 0 0 7.4959 7.8116 0.7260 O 0 0 0 0 0 0 9.4038 6.2543 1.4386 O 0 0 0 0 0 0 9.1096 6.8686 -1.0073 N 0 0 0 0 0 0 3.4336 -0.3949 1.4309 H 0 0 0 0 0 0 2.2291 0.6035 2.2398 H 0 0 0 0 0 0 1.7309 -0.7435 1.2304 H 0 0 0 0 0 0 0.0505 -0.0317 0.1405 H 0 0 0 0 0 0 -1.0400 2.8033 -1.7557 H 0 0 0 0 0 0 -3.3799 3.5410 -1.9464 H 0 0 0 0 0 0 -5.1254 2.5841 -0.4590 H 0 0 0 0 0 0 -4.5134 0.8996 1.2508 H 0 0 0 0 0 0 -1.2768 2.4305 2.6100 H 0 0 0 0 0 0 0.4111 2.9877 4.3234 H 0 0 0 0 0 0 1.5601 1.1782 5.5901 H 0 0 0 0 0 0 1.0030 -1.2034 5.1347 H 0 0 0 0 0 0 -0.6886 -1.7826 3.4193 H 0 0 0 0 0 0 5.1758 0.8994 -0.0728 H 0 0 0 0 0 0 4.5660 1.6540 -1.5383 H 0 0 0 0 0 0 4.9195 4.1179 -1.9661 H 0 0 0 0 0 0 6.4004 6.0736 -1.5448 H 0 0 0 0 0 0 8.0609 4.1207 1.9060 H 0 0 0 0 0 0 6.5999 2.1491 1.5224 H 0 0 0 0 0 0 9.4539 7.8269 -1.0422 H 0 0 0 0 0 0 9.8879 6.2169 -1.0813 H 0 0 0 0 0 0 3.4303 2.0649 0.2027 N 0 3 0 0 0 0 3.5683 2.3103 1.1712 H 0 0 0 0 0 0 2.9768 2.8701 -0.2256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03386625 > 2_S_53_4_1_3 > 14.6886 > 0.000101044 > 1 > 2_S_53_4_1_3 > 2_S_53_4_1_3 > ZINC03386625-1155 $$$$ ZINC03386630 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.6082 -4.5613 -2.5651 C 0 0 0 0 0 0 2.1901 -4.5267 -1.9707 C 0 0 2 0 0 0 2.1235 -5.2599 -1.1643 H 0 0 0 0 0 0 1.1536 -4.8474 -3.0494 C 0 0 0 0 0 0 0.5613 -3.9018 -3.5674 O 0 0 0 0 0 0 0.9220 -6.1329 -3.3483 N 0 0 0 0 0 0 -0.1236 -6.5753 -4.1984 C 0 0 0 0 0 0 0.0249 -6.4353 -5.5957 C 0 0 0 0 0 0 -0.9715 -6.9159 -6.4658 C 0 0 0 0 0 0 -2.1170 -7.5476 -5.9475 C 0 0 0 0 0 0 -2.2727 -7.6915 -4.5556 C 0 0 0 0 0 0 -1.2865 -7.2017 -3.6722 C 0 0 0 0 0 0 -1.5150 -7.3405 -2.2096 C 0 0 0 0 0 0 -1.2427 -8.3863 -1.6235 O 0 0 0 0 0 0 -1.9698 -6.1170 -1.4767 C 0 0 0 0 0 0 -2.4195 -4.9582 -2.1577 C 0 0 0 0 0 0 -2.8510 -3.8264 -1.4384 C 0 0 0 0 0 0 -2.8335 -3.8349 -0.0313 C 0 0 0 0 0 0 -2.3863 -4.9780 0.6571 C 0 0 0 0 0 0 -1.9588 -6.1121 -0.0617 C 0 0 0 0 0 0 0.8582 -3.1395 -0.3791 C 0 0 0 0 0 0 0.4706 -1.7007 -0.1131 C 0 0 0 0 0 0 -0.4720 -1.0627 -0.9511 C 0 0 0 0 0 0 -0.8197 0.2847 -0.7264 C 0 0 0 0 0 0 -0.2208 0.9923 0.3335 C 0 0 0 0 0 0 0.7099 0.3601 1.1795 C 0 0 0 0 0 0 1.0584 -0.9876 0.9560 C 0 0 0 0 0 0 -0.6365 2.7099 0.6174 S 0 0 0 0 0 0 0.5793 3.5211 0.4873 O 0 0 0 0 0 0 -1.8554 3.0177 -0.1402 O 0 0 0 0 0 0 -1.0747 2.7311 2.2582 N 0 0 0 0 0 0 3.7214 -3.8578 -3.3926 H 0 0 0 0 0 0 4.3651 -4.3212 -1.8172 H 0 0 0 0 0 0 3.8494 -5.5528 -2.9531 H 0 0 0 0 0 0 1.4385 -6.8582 -2.8686 H 0 0 0 0 0 0 0.9032 -5.9639 -6.0135 H 0 0 0 0 0 0 -0.8544 -6.8077 -7.5352 H 0 0 0 0 0 0 -2.8774 -7.9225 -6.6192 H 0 0 0 0 0 0 -3.1583 -8.1767 -4.1676 H 0 0 0 0 0 0 -2.4590 -4.9258 -3.2385 H 0 0 0 0 0 0 -3.2166 -2.9575 -1.9687 H 0 0 0 0 0 0 -3.1857 -2.9734 0.5198 H 0 0 0 0 0 0 -2.3976 -4.9958 1.7385 H 0 0 0 0 0 0 -1.6431 -6.9928 0.4827 H 0 0 0 0 0 0 1.2409 -3.6040 0.5314 H 0 0 0 0 0 0 -0.0309 -3.6983 -0.6731 H 0 0 0 0 0 0 -0.9381 -1.5935 -1.7708 H 0 0 0 0 0 0 -1.5365 0.7854 -1.3633 H 0 0 0 0 0 0 1.1512 0.9251 1.9896 H 0 0 0 0 0 0 1.7749 -1.4567 1.6165 H 0 0 0 0 0 0 -1.0061 3.6926 2.5885 H 0 0 0 0 0 0 -2.0342 2.4027 2.3435 H 0 0 0 0 0 0 1.8757 -3.1792 -1.4482 N 0 3 0 0 0 0 1.4692 -2.7032 -2.2500 H 0 0 0 0 0 0 2.7050 -2.6897 -1.1518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 53 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03386630 > 2_R_53_4_1_3 > 13.5753 > 7.68467e-05 > 1 > 2_R_53_4_1_3 > 2_R_53_4_1_3 > ZINC03386630-1156 $$$$ ZINC03386721 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.3514 -0.9220 -4.7486 C 0 0 0 0 0 0 2.9112 -0.9249 -6.2024 C 0 0 0 0 0 0 3.3711 -1.9420 -7.0655 C 0 0 0 0 0 0 2.9987 -1.9457 -8.4232 C 0 0 0 0 0 0 2.1659 -0.9287 -8.9259 C 0 0 0 0 0 0 1.7017 0.0872 -8.0694 C 0 0 0 0 0 0 2.0678 0.0940 -6.7069 C 0 0 0 0 0 0 1.5960 1.0467 -5.8833 N 0 0 0 0 0 0 1.7791 2.4047 -5.8294 C 0 0 0 0 0 0 1.3811 2.9463 -4.6955 N 0 0 0 0 0 0 1.6581 4.2494 -4.6333 C 0 0 0 0 0 0 2.1935 4.9979 -5.5921 N 0 0 0 0 0 0 2.5015 4.2900 -6.6564 C 0 0 0 0 0 0 2.3276 3.0060 -6.8735 N 0 0 0 0 0 0 3.0604 4.9909 -7.6765 N 0 0 0 0 0 0 1.3009 5.0119 -3.3587 C 0 0 0 0 0 0 0.8141 3.9512 -1.9512 S 0 0 0 0 0 0 2.2738 2.9681 -1.8389 C 0 0 0 0 0 0 3.4929 3.3945 -2.1833 N 0 0 0 0 0 0 4.3368 2.3324 -1.9574 N 0 0 0 0 0 0 3.5602 1.3629 -1.4734 C 0 0 0 0 0 0 2.2610 1.7062 -1.3598 N 0 0 0 0 0 0 1.1441 0.9249 -0.8454 C 0 0 0 0 0 0 0.6456 -0.0945 -1.8552 C 0 0 0 0 0 0 -0.0652 0.3323 -2.9963 C 0 0 0 0 0 0 -0.5333 -0.6086 -3.9334 C 0 0 0 0 0 0 -0.2959 -1.9815 -3.7320 C 0 0 0 0 0 0 0.4038 -2.4136 -2.5889 C 0 0 0 0 0 0 0.8722 -1.4726 -1.6510 C 0 0 0 0 0 0 4.0824 0.0203 -1.0821 C 0 0 0 0 0 0 2.4924 -1.0517 -4.0933 H 0 0 0 0 0 0 4.0603 -1.7232 -4.5423 H 0 0 0 0 0 0 3.8320 0.0257 -4.5013 H 0 0 0 0 0 0 4.0188 -2.7214 -6.6922 H 0 0 0 0 0 0 3.3573 -2.7247 -9.0805 H 0 0 0 0 0 0 1.8831 -0.9240 -9.9680 H 0 0 0 0 0 0 1.0647 0.8666 -8.4619 H 0 0 0 0 0 0 1.3202 0.6943 -4.9811 H 0 0 0 0 0 0 3.0488 5.9948 -7.6254 H 0 0 0 0 0 0 3.1580 4.5286 -8.5645 H 0 0 0 0 0 0 0.4800 5.6928 -3.5801 H 0 0 0 0 0 0 2.1507 5.6270 -3.0607 H 0 0 0 0 0 0 0.3249 1.5879 -0.5674 H 0 0 0 0 0 0 1.4564 0.4310 0.0748 H 0 0 0 0 0 0 -0.2533 1.3847 -3.1597 H 0 0 0 0 0 0 -1.0707 -0.2755 -4.8105 H 0 0 0 0 0 0 -0.6522 -2.7017 -4.4546 H 0 0 0 0 0 0 0.5801 -3.4682 -2.4328 H 0 0 0 0 0 0 1.4043 -1.8167 -0.7760 H 0 0 0 0 0 0 3.6647 -0.7485 -1.7308 H 0 0 0 0 0 0 5.1683 -0.0026 -1.1789 H 0 0 0 0 0 0 3.8245 -0.2024 -0.0473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03386721 > -237.022 > 0.000178466 > 1 > ZINC03386721-1157 $$$$ ZINC03399672 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.7466 1.5754 1.5085 C 0 0 0 0 0 0 3.9925 0.6217 0.9407 C 0 0 0 0 0 0 2.5131 0.4322 1.2081 C 0 0 0 0 0 0 1.7035 0.6138 0.0096 N 0 0 0 0 0 0 1.3921 1.7553 -0.6440 C 0 0 0 0 0 0 0.6229 1.5675 -1.7184 N 0 0 0 0 0 0 0.4077 0.2110 -1.7803 N 0 0 0 0 0 0 1.0646 -0.3085 -0.7403 C 0 0 0 0 0 0 1.1198 -2.0328 -0.3651 S 0 0 0 0 0 0 0.1750 -2.6751 -1.7923 C 0 0 0 0 0 0 0.0170 -4.1955 -1.8229 C 0 0 0 0 0 0 -0.3862 -4.7315 -2.8522 O 0 0 0 0 0 0 0.3443 -4.8558 -0.6983 N 0 0 0 0 0 0 0.3080 -6.2478 -0.4173 C 0 0 0 0 0 0 -0.4686 -7.1758 -1.1512 C 0 0 0 0 0 0 -0.4665 -8.5405 -0.8015 C 0 0 0 0 0 0 0.3126 -9.0015 0.2840 C 0 0 0 0 0 0 1.0629 -8.0704 1.0319 C 0 0 0 0 0 0 1.0615 -6.7056 0.6839 C 0 0 0 0 0 0 0.3181 -10.4498 0.6760 C 0 0 0 0 0 0 0.4777 -10.8114 1.8355 O 0 0 0 0 0 0 0.2162 -11.3240 -0.3164 N 0 0 0 0 0 0 1.8839 3.1043 -0.2163 C 0 0 0 0 0 0 1.3992 3.3409 1.1002 O 0 0 0 0 0 0 1.8150 4.4796 1.7514 C 0 0 0 0 0 0 2.6222 5.4871 1.1646 C 0 0 0 0 0 0 3.0031 6.6180 1.9140 C 0 0 0 0 0 0 2.5839 6.7564 3.2494 C 0 0 0 0 0 0 1.7805 5.7635 3.8375 C 0 0 0 0 0 0 1.3990 4.6329 3.0895 C 0 0 0 0 0 0 2.9531 7.8427 3.9662 F 0 0 0 0 0 0 5.7997 1.6612 1.2813 H 0 0 0 0 0 0 4.3265 2.2843 2.2084 H 0 0 0 0 0 0 4.4473 -0.0704 0.2451 H 0 0 0 0 0 0 2.1697 1.1261 1.9754 H 0 0 0 0 0 0 2.3551 -0.5654 1.6166 H 0 0 0 0 0 0 -0.8213 -2.2315 -1.7959 H 0 0 0 0 0 0 0.6660 -2.3642 -2.7153 H 0 0 0 0 0 0 0.7254 -4.2616 0.0235 H 0 0 0 0 0 0 -1.0856 -6.8612 -1.9797 H 0 0 0 0 0 0 -1.0826 -9.2235 -1.3670 H 0 0 0 0 0 0 1.6442 -8.4087 1.8785 H 0 0 0 0 0 0 1.6497 -6.0161 1.2718 H 0 0 0 0 0 0 0.1546 -10.9955 -1.2650 H 0 0 0 0 0 0 0.2484 -12.3034 -0.0873 H 0 0 0 0 0 0 2.9737 3.1118 -0.2530 H 0 0 0 0 0 0 1.5083 3.8623 -0.9055 H 0 0 0 0 0 0 2.9609 5.4232 0.1420 H 0 0 0 0 0 0 3.6171 7.3856 1.4668 H 0 0 0 0 0 0 1.4577 5.8732 4.8621 H 0 0 0 0 0 0 0.7801 3.8747 3.5469 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03399672 > -28.8269 > 6.4418e-05 > 1 > ZINC03399672-1158 $$$$ ZINC03400665 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.3908 4.8525 3.9205 C 0 0 0 0 0 0 0.6121 4.8420 2.6213 C 0 0 0 0 0 0 0.8986 5.7891 1.6168 C 0 0 0 0 0 0 0.1644 5.7882 0.4149 C 0 0 0 0 0 0 -0.8541 4.8366 0.2115 C 0 0 0 0 0 0 -1.1401 3.8803 1.2080 C 0 0 0 0 0 0 -0.4108 3.8934 2.4159 C 0 0 0 0 0 0 -2.1878 2.8900 0.9852 C 0 0 0 0 0 0 -3.4415 3.2416 0.6815 N 0 0 0 0 0 0 -4.1432 2.0679 0.5439 N 0 0 0 0 0 0 -3.2575 1.0968 0.7632 C 0 0 0 0 0 0 -2.0175 1.5490 1.0367 N 0 0 0 0 0 0 -0.8053 0.7824 1.2915 C 0 0 0 0 0 0 -0.7206 0.2764 2.7187 C 0 0 0 0 0 0 0.2881 0.5474 3.5608 C 0 0 0 0 0 0 -3.6333 -0.6275 0.7007 S 0 0 0 0 0 0 -5.4316 -0.5235 0.3861 C 0 0 0 0 0 0 -6.1459 -1.8720 0.2862 C 0 0 0 0 0 0 -7.3485 -1.8922 0.0386 O 0 0 0 0 0 0 -5.3904 -2.9700 0.4652 N 0 0 0 0 0 0 -5.7596 -4.3410 0.4307 C 0 0 0 0 0 0 -4.7258 -5.2835 0.2337 C 0 0 0 0 0 0 -5.0138 -6.6626 0.2035 C 0 0 0 0 0 0 -6.3376 -7.1028 0.3828 C 0 0 0 0 0 0 -7.3767 -6.1773 0.5926 C 0 0 0 0 0 0 -7.0882 -4.7981 0.6204 C 0 0 0 0 0 0 -6.6851 -8.8584 0.3309 S 0 0 0 0 0 0 -5.6560 -9.5839 1.0863 O 0 0 0 0 0 0 -8.1156 -9.0688 0.5873 O 0 0 0 0 0 0 -6.4416 -9.2338 -1.3074 N 0 0 0 0 0 0 0.9334 5.5462 4.6265 H 0 0 0 0 0 0 1.4083 3.8616 4.3752 H 0 0 0 0 0 0 2.4222 5.1637 3.7524 H 0 0 0 0 0 0 1.6759 6.5251 1.7664 H 0 0 0 0 0 0 0.3795 6.5200 -0.3503 H 0 0 0 0 0 0 -1.4213 4.8389 -0.7087 H 0 0 0 0 0 0 -0.6480 3.1765 3.1880 H 0 0 0 0 0 0 0.0649 1.3939 1.0498 H 0 0 0 0 0 0 -0.7790 -0.0682 0.6098 H 0 0 0 0 0 0 -1.5365 -0.3473 3.0577 H 0 0 0 0 0 0 1.1237 1.1639 3.2606 H 0 0 0 0 0 0 0.2929 0.1543 4.5675 H 0 0 0 0 0 0 -5.9036 0.0514 1.1838 H 0 0 0 0 0 0 -5.6033 0.0211 -0.5432 H 0 0 0 0 0 0 -4.4092 -2.7672 0.5926 H 0 0 0 0 0 0 -3.7045 -4.9588 0.0964 H 0 0 0 0 0 0 -4.2313 -7.3910 0.0468 H 0 0 0 0 0 0 -8.3890 -6.5264 0.7362 H 0 0 0 0 0 0 -7.9017 -4.1100 0.7972 H 0 0 0 0 0 0 -6.3868 -10.2461 -1.3927 H 0 0 0 0 0 0 -7.2287 -8.8735 -1.8420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03400665 > -19.8289 > 0.000100242 > 1 > ZINC03400665-1159 $$$$ ZINC03402179 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.9849 1.2481 -0.3010 C 0 0 0 0 0 0 9.5929 2.5989 -0.3547 C 0 0 0 0 0 0 8.2264 2.9387 -0.3242 C 0 0 0 0 0 0 7.2395 1.9315 -0.2372 C 0 0 0 0 0 0 7.6428 0.5767 -0.1881 C 0 0 0 0 0 0 9.0091 0.2373 -0.2177 C 0 0 0 0 0 0 5.7623 2.3274 -0.2217 C 0 0 0 0 0 0 5.0364 1.9247 -1.5096 C 0 0 0 0 0 0 4.5768 0.6024 -1.7195 C 0 0 0 0 0 0 3.8969 0.2632 -2.9050 C 0 0 0 0 0 0 3.6766 1.2389 -3.8949 C 0 0 0 0 0 0 4.1342 2.5552 -3.6970 C 0 0 0 0 0 0 4.8110 2.8961 -2.5097 C 0 0 0 0 0 0 4.9907 1.9052 1.0469 C 0 0 0 0 0 0 5.5148 1.3266 1.9985 O 0 0 0 0 0 0 3.6930 2.2334 0.9689 O 0 0 0 0 0 0 2.7718 1.8085 1.9685 C 0 0 0 0 0 0 1.3797 1.6742 1.3425 C 0 0 0 0 0 0 0.3917 1.6394 2.0722 O 0 0 0 0 0 0 1.3358 1.6053 -0.0015 N 0 0 0 0 0 0 0.2212 1.4748 -0.8693 C 0 0 0 0 0 0 0.4115 1.8454 -2.2186 C 0 0 0 0 0 0 -0.6409 1.7240 -3.1470 C 0 0 0 0 0 0 -1.8854 1.2205 -2.7275 C 0 0 0 0 0 0 -2.0882 0.8383 -1.3881 C 0 0 0 0 0 0 -1.0348 0.9614 -0.4596 C 0 0 0 0 0 0 -3.2132 1.0818 -3.9204 S 0 0 0 0 0 0 -2.6953 0.4952 -5.1628 O 0 0 0 0 0 0 -4.4000 0.5351 -3.2503 O 0 0 0 0 0 0 -3.5734 2.7060 -4.2622 N 0 0 0 0 0 0 11.0331 0.9872 -0.3233 H 0 0 0 0 0 0 10.3418 3.3750 -0.4199 H 0 0 0 0 0 0 7.9424 3.9800 -0.3698 H 0 0 0 0 0 0 6.9074 -0.2106 -0.1176 H 0 0 0 0 0 0 9.3083 -0.7999 -0.1746 H 0 0 0 0 0 0 5.7426 3.4165 -0.1899 H 0 0 0 0 0 0 4.7434 -0.1622 -0.9742 H 0 0 0 0 0 0 3.5512 -0.7492 -3.0596 H 0 0 0 0 0 0 3.1621 0.9756 -4.8084 H 0 0 0 0 0 0 3.9723 3.3029 -4.4603 H 0 0 0 0 0 0 5.1631 3.9089 -2.3743 H 0 0 0 0 0 0 2.7460 2.5351 2.7815 H 0 0 0 0 0 0 3.0384 0.8396 2.3957 H 0 0 0 0 0 0 2.2361 1.7293 -0.4443 H 0 0 0 0 0 0 1.3643 2.2306 -2.5521 H 0 0 0 0 0 0 -0.5062 2.0091 -4.1805 H 0 0 0 0 0 0 -3.0464 0.4472 -1.0784 H 0 0 0 0 0 0 -1.2109 0.6472 0.5587 H 0 0 0 0 0 0 -4.0800 3.0978 -3.4717 H 0 0 0 0 0 0 -4.1489 2.7298 -5.1009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03402179 > 0.634175 > 8.78366e-05 > 1 > ZINC03402179-1160 $$$$ ZINC03402665 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.2349 -0.5081 -0.8198 C 0 0 0 0 0 0 -5.8107 -0.7598 -1.2718 C 0 0 0 0 0 0 -5.5434 -1.7244 -2.2619 C 0 0 0 0 0 0 -4.2201 -1.9570 -2.6768 C 0 0 0 0 0 0 -3.1568 -1.2288 -2.1046 C 0 0 0 0 0 0 -3.4104 -0.2591 -1.1083 C 0 0 0 0 0 0 -4.7487 -0.0323 -0.6970 C 0 0 0 0 0 0 -2.3232 0.4138 -0.5923 O 0 0 0 0 0 0 -2.5546 1.3977 0.4127 C 0 0 0 0 0 0 -1.2267 1.9705 0.7947 C 0 0 0 0 0 0 -0.0819 1.5596 0.2337 N 0 0 0 0 0 0 0.0264 0.8539 -0.4755 H 0 0 0 0 0 0 0.8470 2.3029 0.8388 C 0 0 0 0 0 0 0.3270 3.1439 1.7370 N 0 0 0 0 0 0 -1.0399 2.9252 1.7086 N 0 0 0 0 0 0 2.5496 2.1348 0.4386 S 0 0 0 0 0 0 3.2354 3.3522 1.6175 C 0 0 0 0 0 0 4.7567 3.5011 1.5768 C 0 0 0 0 0 0 5.3117 4.1758 2.4406 O 0 0 0 0 0 0 5.3970 2.8624 0.5818 N 0 0 0 0 0 0 6.7841 2.8057 0.2798 C 0 0 0 0 0 0 7.7295 3.7458 0.7547 C 0 0 0 0 0 0 9.0876 3.6327 0.3979 C 0 0 0 0 0 0 9.5248 2.5783 -0.4356 C 0 0 0 0 0 0 8.5763 1.6596 -0.9311 C 0 0 0 0 0 0 7.2180 1.7715 -0.5758 C 0 0 0 0 0 0 10.9658 2.4493 -0.8332 C 0 0 0 0 0 0 11.3059 1.9718 -1.9088 O 0 0 0 0 0 0 11.8580 2.8123 0.0788 N 0 0 0 0 0 0 -1.7352 -1.4911 -2.5629 C 0 0 0 0 0 0 -7.4447 -1.0673 0.0923 H 0 0 0 0 0 0 -7.3963 0.5515 -0.6191 H 0 0 0 0 0 0 -7.9500 -0.8168 -1.5830 H 0 0 0 0 0 0 -6.3494 -2.2902 -2.7071 H 0 0 0 0 0 0 -4.0270 -2.6992 -3.4377 H 0 0 0 0 0 0 -4.9899 0.6965 0.0614 H 0 0 0 0 0 0 -3.0166 0.9572 1.2975 H 0 0 0 0 0 0 -3.1914 2.2011 0.0394 H 0 0 0 0 0 0 2.7940 4.3302 1.4226 H 0 0 0 0 0 0 2.9471 3.0696 2.6308 H 0 0 0 0 0 0 4.7879 2.3011 0.0045 H 0 0 0 0 0 0 7.4335 4.5717 1.3842 H 0 0 0 0 0 0 9.7841 4.3744 0.7595 H 0 0 0 0 0 0 8.8962 0.8626 -1.5881 H 0 0 0 0 0 0 6.5149 1.0502 -0.9661 H 0 0 0 0 0 0 11.5465 3.1368 0.9784 H 0 0 0 0 0 0 12.8330 2.7075 -0.1472 H 0 0 0 0 0 0 -1.1242 -1.8212 -1.7226 H 0 0 0 0 0 0 -1.6975 -2.2614 -3.3333 H 0 0 0 0 0 0 -1.2980 -0.5802 -2.9720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03402665 > -47.896 > 6.63923e-05 > 1 > ZINC03402665-1161 $$$$ ZINC03402746 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.5749 2.5264 -3.2003 C 0 0 0 0 0 0 -0.3304 1.8906 -1.9539 O 0 0 0 0 0 0 0.9631 1.5015 -1.6626 C 0 0 0 0 0 0 2.0562 1.6674 -2.5497 C 0 0 0 0 0 0 3.3456 1.2401 -2.1813 C 0 0 0 0 0 0 3.5574 0.6423 -0.9265 C 0 0 0 0 0 0 2.4810 0.4719 -0.0371 C 0 0 0 0 0 0 1.1821 0.9026 -0.4009 C 0 0 0 0 0 0 0.0349 0.7735 0.4247 N 0 0 0 0 0 0 -0.1052 0.2711 1.6608 C 0 0 0 0 0 0 0.8160 -0.1056 2.3824 O 0 0 0 0 0 0 -1.5170 0.2821 2.1758 C 0 0 0 0 0 0 -2.6117 0.0212 1.3191 C 0 0 0 0 0 0 -3.9271 0.0212 1.8233 C 0 0 0 0 0 0 -4.1733 0.2794 3.1881 C 0 0 0 0 0 0 -3.0773 0.5162 4.0509 C 0 0 0 0 0 0 -1.7624 0.5136 3.5460 C 0 0 0 0 0 0 -5.5253 0.2483 3.6208 N 0 0 0 0 0 0 -6.0856 0.7115 4.7500 C 0 0 0 0 0 0 -5.4842 1.2926 5.6484 O 0 0 0 0 0 0 -7.6037 0.5172 4.8692 C 0 0 0 0 0 0 -8.2992 0.0477 3.6587 N 0 0 0 0 0 0 -8.7117 -1.3641 3.7107 C 0 0 0 0 0 0 -9.3817 -1.9342 2.4526 C 0 0 0 0 0 0 -9.6913 -3.1180 2.3895 O 0 0 0 0 0 0 -9.6030 -1.0968 1.4367 N 0 0 0 0 0 0 -9.2521 0.2733 1.4597 C 0 0 0 0 0 0 -8.5962 0.8379 2.5879 C 0 0 0 0 0 0 -8.2586 2.2127 2.5519 C 0 0 0 0 0 0 -8.5668 3.0015 1.4269 C 0 0 0 0 0 0 -9.2176 2.4300 0.3189 C 0 0 0 0 0 0 -9.5599 1.0660 0.3350 C 0 0 0 0 0 0 -0.3407 1.8669 -4.0371 H 0 0 0 0 0 0 -1.6314 2.7849 -3.2714 H 0 0 0 0 0 0 -0.0032 3.4505 -3.2960 H 0 0 0 0 0 0 1.9339 2.1194 -3.5215 H 0 0 0 0 0 0 4.1739 1.3701 -2.8629 H 0 0 0 0 0 0 4.5465 0.3127 -0.6422 H 0 0 0 0 0 0 2.6813 0.0079 0.9164 H 0 0 0 0 0 0 -0.8112 1.1201 0.0005 H 0 0 0 0 0 0 -2.4526 -0.1953 0.2726 H 0 0 0 0 0 0 -4.7470 -0.1808 1.1494 H 0 0 0 0 0 0 -3.2175 0.6916 5.1072 H 0 0 0 0 0 0 -0.9339 0.6900 4.2181 H 0 0 0 0 0 0 -6.2011 -0.1382 2.9793 H 0 0 0 0 0 0 -7.7644 -0.1842 5.6896 H 0 0 0 0 0 0 -8.0502 1.4497 5.2165 H 0 0 0 0 0 0 -7.8441 -1.9869 3.9335 H 0 0 0 0 0 0 -9.4112 -1.4983 4.5372 H 0 0 0 0 0 0 -10.0535 -1.4742 0.6197 H 0 0 0 0 0 0 -7.7559 2.6907 3.3789 H 0 0 0 0 0 0 -8.3020 4.0494 1.4168 H 0 0 0 0 0 0 -9.4545 3.0383 -0.5427 H 0 0 0 0 0 0 -10.0594 0.6359 -0.5210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03402746 > 9.09127 > 0.000124045 > 1 > ZINC03402746-1162 $$$$ ZINC03403677 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.8843 3.7297 -1.1444 C 0 0 0 0 0 0 2.5757 3.2272 -1.3700 O 0 0 0 0 0 0 2.3639 1.8745 -1.2177 C 0 0 0 0 0 0 1.0563 1.4042 -1.4499 C 0 0 0 0 0 0 0.7458 0.0372 -1.3190 C 0 0 0 0 0 0 1.7477 -0.8827 -0.9502 C 0 0 0 0 0 0 3.0596 -0.4233 -0.7165 C 0 0 0 0 0 0 3.3678 0.9449 -0.8484 C 0 0 0 0 0 0 1.4181 -2.3563 -0.8144 C 0 0 0 0 0 0 1.6205 -3.1126 -2.1347 C 0 0 0 0 0 0 1.2944 -4.5247 -1.9863 N 0 0 0 0 0 0 1.3776 -5.4148 -2.9814 C 0 0 0 0 0 0 1.7292 -5.1108 -4.1211 O 0 0 0 0 0 0 0.9386 -6.8159 -2.6371 C 0 0 0 0 0 0 1.3175 -7.3618 -1.3867 C 0 0 0 0 0 0 0.9441 -8.6684 -1.0237 C 0 0 0 0 0 0 0.1950 -9.4530 -1.9156 C 0 0 0 0 0 0 -0.1780 -8.9335 -3.1678 C 0 0 0 0 0 0 0.1788 -7.6145 -3.5436 C 0 0 0 0 0 0 -0.1731 -7.0851 -4.8204 N 0 0 0 0 0 0 -1.1889 -7.4029 -5.6410 C 0 0 0 0 0 0 -2.0179 -8.2825 -5.4186 O 0 0 0 0 0 0 -1.2853 -6.5932 -6.9319 C 0 0 0 0 0 0 -0.8257 -4.8392 -6.7309 S 0 0 0 0 0 0 -0.9994 -4.3006 -8.3986 C 0 0 0 0 0 0 -1.3507 -5.0850 -9.4264 N 0 0 0 0 0 0 -1.4060 -4.3886 -10.6259 N 0 0 0 0 0 0 -1.0923 -3.1033 -10.4653 C 0 0 0 0 0 0 -0.6978 -2.6206 -8.8253 S 0 0 0 0 0 0 -1.0735 -2.1989 -11.5079 N 0 0 0 0 0 0 3.8880 4.8079 -1.3041 H 0 0 0 0 0 0 4.2101 3.5474 -0.1194 H 0 0 0 0 0 0 4.6044 3.2917 -1.8369 H 0 0 0 0 0 0 0.2838 2.1041 -1.7330 H 0 0 0 0 0 0 -0.2643 -0.2978 -1.5054 H 0 0 0 0 0 0 3.8386 -1.1177 -0.4366 H 0 0 0 0 0 0 4.3838 1.2560 -0.6611 H 0 0 0 0 0 0 2.0437 -2.7872 -0.0313 H 0 0 0 0 0 0 0.3860 -2.4568 -0.4753 H 0 0 0 0 0 0 0.9930 -2.6785 -2.9157 H 0 0 0 0 0 0 2.6545 -3.0139 -2.4705 H 0 0 0 0 0 0 0.9393 -4.8514 -1.1018 H 0 0 0 0 0 0 1.9159 -6.7849 -0.6968 H 0 0 0 0 0 0 1.2409 -9.0738 -0.0669 H 0 0 0 0 0 0 -0.0877 -10.4606 -1.6469 H 0 0 0 0 0 0 -0.7347 -9.5743 -3.8356 H 0 0 0 0 0 0 0.3671 -6.2757 -5.1110 H 0 0 0 0 0 0 -0.6362 -7.0598 -7.6734 H 0 0 0 0 0 0 -2.3057 -6.6548 -7.3127 H 0 0 0 0 0 0 -1.1498 -2.5526 -12.4499 H 0 0 0 0 0 0 -0.6392 -1.2964 -11.3937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03403677 > -7.1938 > 6.7772e-05 > 1 > ZINC03403677-1163 $$$$ ZINC03404231 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.5349 4.7568 13.1475 C 0 0 0 0 0 0 -4.6192 5.2046 11.7652 N 0 0 0 0 0 0 -5.3687 6.2975 11.3508 C 0 0 0 0 0 0 -6.0680 7.0359 12.1510 N 0 0 0 0 0 0 -6.8121 8.1459 11.5836 C 0 0 0 0 0 0 -8.0876 7.6918 10.8851 C 0 0 0 0 0 0 -8.3674 8.1178 9.5691 C 0 0 0 0 0 0 -9.5454 7.6955 8.9224 C 0 0 0 0 0 0 -10.4504 6.8472 9.5892 C 0 0 0 0 0 0 -10.1776 6.4223 10.9038 C 0 0 0 0 0 0 -8.9999 6.8450 11.5503 C 0 0 0 0 0 0 -5.1348 6.4000 9.5615 S 0 0 0 0 0 0 -4.0980 4.9589 9.6802 C 0 0 0 0 0 0 -3.9480 4.4956 10.8658 N 0 0 0 0 0 0 -3.2952 4.1649 8.2837 S 0 0 0 0 0 0 -3.8922 5.2006 6.9060 C 0 0 0 0 0 0 -3.3891 4.7796 5.5240 C 0 0 0 0 0 0 -3.4346 5.5964 4.6081 O 0 0 0 0 0 0 -2.9211 3.5243 5.3976 N 0 0 0 0 0 0 -2.4009 2.8684 4.2499 C 0 0 0 0 0 0 -2.6984 3.2642 2.9215 C 0 0 0 0 0 0 -2.1609 2.5518 1.8309 C 0 0 0 0 0 0 -1.3352 1.4368 2.0632 C 0 0 0 0 0 0 -1.0377 1.0295 3.3768 C 0 0 0 0 0 0 -1.5768 1.7415 4.4671 C 0 0 0 0 0 0 -0.6370 0.5508 0.6720 S 0 0 0 0 0 0 -1.7169 -0.0723 -0.1026 O 0 0 0 0 0 0 0.5135 -0.2295 1.1455 O 0 0 0 0 0 0 0.0035 1.7948 -0.2926 N 0 0 0 0 0 0 -4.1485 5.5570 13.7794 H 0 0 0 0 0 0 -5.5250 4.4842 13.5143 H 0 0 0 0 0 0 -3.8804 3.8910 13.2547 H 0 0 0 0 0 0 -7.0978 8.8269 12.3860 H 0 0 0 0 0 0 -6.1927 8.7401 10.9084 H 0 0 0 0 0 0 -7.6798 8.7693 9.0499 H 0 0 0 0 0 0 -9.7562 8.0237 7.9149 H 0 0 0 0 0 0 -11.3544 6.5238 9.0938 H 0 0 0 0 0 0 -10.8705 5.7720 11.4176 H 0 0 0 0 0 0 -8.7893 6.5154 12.5579 H 0 0 0 0 0 0 -3.5851 6.2332 7.0756 H 0 0 0 0 0 0 -4.9821 5.1833 6.8834 H 0 0 0 0 0 0 -2.8774 3.0063 6.2629 H 0 0 0 0 0 0 -3.3423 4.1060 2.7134 H 0 0 0 0 0 0 -2.3811 2.8485 0.8156 H 0 0 0 0 0 0 -0.4003 0.1722 3.5393 H 0 0 0 0 0 0 -1.3427 1.4161 5.4706 H 0 0 0 0 0 0 0.1894 1.4125 -1.2171 H 0 0 0 0 0 0 0.8632 2.1289 0.1366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03404231 > -20.9579 > 6.53198e-05 > 1 > ZINC03404231-1164 $$$$ ZINC03404695 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.2359 -1.9116 3.2009 C 0 0 0 0 0 0 -3.0418 -2.0797 2.3271 C 0 0 0 0 0 0 -1.9945 -2.9583 2.3324 C 0 0 0 0 0 0 -1.2248 -2.5438 1.2133 C 0 0 0 0 0 0 -1.7498 -1.5083 0.5885 N 0 0 0 0 0 0 -2.9173 -1.2031 1.2960 O 0 0 0 0 0 0 -0.0852 -3.1497 0.8621 N 0 0 0 0 0 0 0.9611 -2.8314 -0.4646 S 0 0 0 0 0 0 0.2213 -3.2275 -1.6719 O 0 0 0 0 0 0 2.2233 -3.4913 -0.0991 O 0 0 0 0 0 0 1.1986 -1.0547 -0.4367 C 0 0 0 0 0 0 2.0916 -0.4913 0.4929 C 0 0 0 0 0 0 2.2761 0.9052 0.5286 C 0 0 0 0 0 0 1.5591 1.7445 -0.3614 C 0 0 0 0 0 0 0.6784 1.1620 -1.3003 C 0 0 0 0 0 0 0.4955 -0.2344 -1.3383 C 0 0 0 0 0 0 1.6997 3.1587 -0.3941 N 0 0 0 0 0 0 2.1724 3.9884 0.5523 C 0 0 0 0 0 0 2.5549 3.6327 1.6644 O 0 0 0 0 0 0 2.1941 5.4758 0.1935 C 0 0 0 0 0 0 3.5583 6.1256 0.4845 C 0 0 0 0 0 0 3.5840 7.6241 0.1492 C 0 0 0 0 0 0 4.9287 8.2339 0.4024 C 0 0 0 0 0 0 5.4748 8.5006 1.6323 C 0 0 0 0 0 0 6.7298 9.0602 1.4575 N 0 0 0 0 0 0 7.3288 9.3369 2.2205 H 0 0 0 0 0 0 7.0327 9.1707 0.1166 C 0 0 0 0 0 0 5.9003 8.6497 -0.5759 C 0 0 0 0 0 0 5.9552 8.6448 -1.9897 C 0 0 0 0 0 0 7.0831 9.1363 -2.6800 C 0 0 0 0 0 0 8.1861 9.6456 -1.9677 C 0 0 0 0 0 0 8.1619 9.6632 -0.5608 C 0 0 0 0 0 0 -4.2351 -0.9262 3.6669 H 0 0 0 0 0 0 -5.1533 -2.0094 2.6203 H 0 0 0 0 0 0 -4.2526 -2.6615 3.9914 H 0 0 0 0 0 0 -1.8181 -3.7640 3.0273 H 0 0 0 0 0 0 0.1903 -3.9440 1.4091 H 0 0 0 0 0 0 2.6332 -1.1345 1.1708 H 0 0 0 0 0 0 2.9775 1.3086 1.2437 H 0 0 0 0 0 0 0.1235 1.7782 -1.9925 H 0 0 0 0 0 0 -0.1912 -0.6830 -2.0417 H 0 0 0 0 0 0 1.3561 3.6100 -1.2260 H 0 0 0 0 0 0 1.9360 5.6152 -0.8567 H 0 0 0 0 0 0 1.4170 5.9704 0.7770 H 0 0 0 0 0 0 3.8149 5.9857 1.5362 H 0 0 0 0 0 0 4.3337 5.6129 -0.0872 H 0 0 0 0 0 0 3.3010 7.7707 -0.8935 H 0 0 0 0 0 0 2.8279 8.1441 0.7387 H 0 0 0 0 0 0 5.0651 8.3300 2.6189 H 0 0 0 0 0 0 5.1164 8.2556 -2.5452 H 0 0 0 0 0 0 7.1020 9.1218 -3.7609 H 0 0 0 0 0 0 9.0486 10.0208 -2.5010 H 0 0 0 0 0 0 9.0046 10.0511 -0.0096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03404695 > -38.395 > 0.000112112 > 1 > ZINC03404695-1165 $$$$ ZINC03405887 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 15.6990 -10.2752 1.4242 C 0 0 0 0 0 0 14.6694 -9.7921 2.2747 O 0 0 0 0 0 0 13.6224 -9.1050 1.7017 C 0 0 0 0 0 0 12.6026 -8.6610 2.5658 C 0 0 0 0 0 0 11.4929 -7.9500 2.0693 C 0 0 0 0 0 0 11.3860 -7.6656 0.6907 C 0 0 0 0 0 0 12.4028 -8.1132 -0.1796 C 0 0 0 0 0 0 13.5125 -8.8253 0.3172 C 0 0 0 0 0 0 10.2452 -6.9221 0.1505 C 0 0 0 0 0 0 9.6854 -7.2023 -1.0358 N 0 0 0 0 0 0 8.6502 -6.2930 -1.2217 N 0 0 0 0 0 0 8.6536 -5.5112 -0.1416 C 0 0 0 0 0 0 9.6187 -5.8710 0.7143 N 0 0 0 0 0 0 9.9281 -5.2211 1.9334 N 0 0 0 0 0 0 7.5637 -4.1597 0.1685 S 0 0 0 0 0 0 6.6977 -4.1265 -1.4402 C 0 0 0 0 0 0 5.6446 -3.0268 -1.5755 C 0 0 0 0 0 0 5.2635 -2.7044 -2.6974 O 0 0 0 0 0 0 5.2029 -2.4773 -0.4304 N 0 0 0 0 0 0 4.2408 -1.4527 -0.2194 C 0 0 0 0 0 0 3.3055 -1.0347 -1.1947 C 0 0 0 0 0 0 2.3749 -0.0203 -0.8980 C 0 0 0 0 0 0 2.3462 0.5957 0.3721 C 0 0 0 0 0 0 3.2759 0.1648 1.3433 C 0 0 0 0 0 0 4.2101 -0.8482 1.0538 C 0 0 0 0 0 0 1.3699 1.6593 0.6763 C 0 0 0 0 0 0 0.7008 1.6953 1.9210 C 0 0 0 0 0 0 -0.2319 2.7099 2.2132 C 0 0 0 0 0 0 -0.5083 3.7074 1.2603 C 0 0 0 0 0 0 0.1495 3.6858 0.0168 C 0 0 0 0 0 0 1.0804 2.6683 -0.2703 C 0 0 0 0 0 0 15.3102 -10.9794 0.6875 H 0 0 0 0 0 0 16.2082 -9.4583 0.9110 H 0 0 0 0 0 0 16.4423 -10.8019 2.0226 H 0 0 0 0 0 0 12.6733 -8.8741 3.6226 H 0 0 0 0 0 0 10.7199 -7.6332 2.7536 H 0 0 0 0 0 0 12.3299 -7.9100 -1.2389 H 0 0 0 0 0 0 14.2645 -9.1471 -0.3867 H 0 0 0 0 0 0 10.8273 -4.7770 1.8110 H 0 0 0 0 0 0 9.2434 -4.4861 2.0505 H 0 0 0 0 0 0 6.2083 -5.0864 -1.6087 H 0 0 0 0 0 0 7.4314 -3.9994 -2.2374 H 0 0 0 0 0 0 5.6780 -2.8198 0.3914 H 0 0 0 0 0 0 3.2740 -1.4810 -2.1771 H 0 0 0 0 0 0 1.6672 0.2773 -1.6577 H 0 0 0 0 0 0 3.2822 0.6229 2.3213 H 0 0 0 0 0 0 4.9083 -1.1492 1.8209 H 0 0 0 0 0 0 0.8946 0.9311 2.6592 H 0 0 0 0 0 0 -0.7368 2.7203 3.1682 H 0 0 0 0 0 0 -1.2233 4.4866 1.4821 H 0 0 0 0 0 0 -0.0576 4.4504 -0.7178 H 0 0 0 0 0 0 1.5836 2.6703 -1.2263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03405887 > 24.3629 > 0.000112396 > 1 > ZINC03405887-1166 $$$$ ZINC03407051 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -6.4853 -3.1022 4.2884 C 0 0 0 0 0 0 -7.7214 -3.0500 3.4056 C 0 0 0 0 0 0 -8.8595 -3.8001 3.7712 C 0 0 0 0 0 0 -10.0176 -3.7738 2.9723 C 0 0 0 0 0 0 -10.0436 -2.9927 1.8029 C 0 0 0 0 0 0 -8.9125 -2.2413 1.4334 C 0 0 0 0 0 0 -7.7413 -2.2682 2.2235 C 0 0 0 0 0 0 -6.6575 -1.5346 1.8978 N 0 0 0 0 0 0 -5.9825 -1.2534 0.7345 C 0 0 0 0 0 0 -4.8377 -0.6314 0.9372 N 0 0 0 0 0 0 -4.2006 -0.3717 -0.2011 C 0 0 0 0 0 0 -4.5952 -0.6677 -1.4358 N 0 0 0 0 0 0 -5.7508 -1.2934 -1.4388 C 0 0 0 0 0 0 -6.5180 -1.6179 -0.4216 N 0 0 0 0 0 0 -6.2198 -1.6366 -2.6661 N 0 0 0 0 0 0 -2.8468 0.2865 -0.0729 C 0 0 0 0 0 0 -1.5732 -0.9970 0.1204 S 0 0 0 0 0 0 -0.1443 0.0364 0.1520 C 0 0 0 0 0 0 -0.2215 1.3743 0.1899 N 0 0 0 0 0 0 1.0823 1.8845 0.2149 N 0 0 0 0 0 0 1.8961 0.8259 0.1933 C 0 0 0 0 0 0 1.1633 -0.2895 0.1545 N 0 0 0 0 0 0 1.7421 -1.5744 0.1223 C 0 0 0 0 0 0 1.0788 -2.8368 0.0752 C 0 0 0 0 0 0 1.7512 -4.0709 0.0464 C 0 0 0 0 0 0 3.1465 -4.1118 0.0630 C 0 0 0 0 0 0 3.8533 -2.9062 0.1073 C 0 0 0 0 0 0 3.1763 -1.6622 0.1358 C 0 0 0 0 0 0 3.9431 -0.4604 0.1787 C 0 0 0 0 0 0 3.3061 0.8003 0.2071 C 0 0 0 0 0 0 5.4652 -0.4780 0.1948 C 0 0 0 0 0 0 -6.2898 -2.1233 4.7262 H 0 0 0 0 0 0 -6.6059 -3.8175 5.1020 H 0 0 0 0 0 0 -5.6145 -3.4041 3.7053 H 0 0 0 0 0 0 -8.8507 -4.4018 4.6682 H 0 0 0 0 0 0 -10.8855 -4.3510 3.2569 H 0 0 0 0 0 0 -10.9305 -2.9665 1.1874 H 0 0 0 0 0 0 -8.9530 -1.6417 0.5359 H 0 0 0 0 0 0 -6.0855 -1.2956 2.6880 H 0 0 0 0 0 0 -7.1860 -1.9103 -2.7233 H 0 0 0 0 0 0 -5.7814 -1.2036 -3.4607 H 0 0 0 0 0 0 -2.8390 0.9564 0.7878 H 0 0 0 0 0 0 -2.6418 0.8871 -0.9602 H 0 0 0 0 0 0 0.0104 -2.9257 0.0569 H 0 0 0 0 0 0 1.1854 -4.9911 0.0108 H 0 0 0 0 0 0 3.6698 -5.0572 0.0408 H 0 0 0 0 0 0 4.9306 -2.9640 0.1181 H 0 0 0 0 0 0 3.8538 1.7306 0.2392 H 0 0 0 0 0 0 5.8346 -1.0121 1.0709 H 0 0 0 0 0 0 5.8540 -0.9613 -0.7022 H 0 0 0 0 0 0 5.8773 0.5311 0.2282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03407051 > -182.991 > 0.000111477 > 1 > ZINC03407051-1167 $$$$ ZINC03407396 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -11.2152 -2.8755 -6.6215 C 0 0 0 0 0 0 -10.3408 -2.8881 -7.8646 C 0 0 0 0 0 0 -10.7576 -3.6304 -8.9901 C 0 0 0 0 0 0 -9.9685 -3.6634 -10.1547 C 0 0 0 0 0 0 -8.7575 -2.9497 -10.1999 C 0 0 0 0 0 0 -8.3367 -2.2063 -9.0814 C 0 0 0 0 0 0 -9.1168 -2.1745 -7.9035 C 0 0 0 0 0 0 -8.7411 -1.4472 -6.8314 N 0 0 0 0 0 0 -7.5564 -1.2150 -6.1752 C 0 0 0 0 0 0 -7.7098 -0.5638 -5.0393 N 0 0 0 0 0 0 -6.5537 -0.3503 -4.4191 C 0 0 0 0 0 0 -5.3392 -0.7220 -4.8211 N 0 0 0 0 0 0 -5.3851 -1.3633 -5.9705 C 0 0 0 0 0 0 -6.4287 -1.6497 -6.7156 N 0 0 0 0 0 0 -4.1899 -1.7802 -6.4613 N 0 0 0 0 0 0 -6.6362 0.4451 -3.1317 C 0 0 0 0 0 0 -5.6042 1.9363 -3.2601 S 0 0 0 0 0 0 -4.2647 1.3572 -2.2835 C 0 0 0 0 0 0 -4.4051 1.0383 -0.9954 N 0 0 0 0 0 0 -3.1384 0.7543 -0.5447 N 0 0 0 0 0 0 -2.3387 0.9213 -1.6008 C 0 0 0 0 0 0 -2.9949 1.2705 -2.7302 N 0 0 0 0 0 0 -2.4770 1.5554 -4.0640 C 0 0 0 0 0 0 -1.5579 0.4673 -4.6025 C 0 0 0 0 0 0 -0.3638 0.8207 -5.2660 C 0 0 0 0 0 0 0.4914 -0.1794 -5.7681 C 0 0 0 0 0 0 0.1565 -1.5381 -5.6120 C 0 0 0 0 0 0 -1.0348 -1.8967 -4.9535 C 0 0 0 0 0 0 -1.8892 -0.8970 -4.4512 C 0 0 0 0 0 0 -0.8470 0.7822 -1.5306 C 0 0 0 0 0 0 -0.1865 -0.5744 -1.6225 C 0 0 0 0 0 0 -0.1511 0.1905 -0.3230 C 0 0 0 0 0 0 -11.5948 -1.8710 -6.4345 H 0 0 0 0 0 0 -12.0695 -3.5442 -6.7279 H 0 0 0 0 0 0 -10.6437 -3.2008 -5.7516 H 0 0 0 0 0 0 -11.6868 -4.1807 -8.9668 H 0 0 0 0 0 0 -10.2925 -4.2344 -11.0129 H 0 0 0 0 0 0 -8.1493 -2.9689 -11.0920 H 0 0 0 0 0 0 -7.4075 -1.6586 -9.1375 H 0 0 0 0 0 0 -9.5128 -1.1526 -6.2602 H 0 0 0 0 0 0 -3.3575 -1.3672 -6.0694 H 0 0 0 0 0 0 -4.1765 -2.0673 -7.4253 H 0 0 0 0 0 0 -6.3421 -0.1878 -2.2946 H 0 0 0 0 0 0 -7.6644 0.7554 -2.9442 H 0 0 0 0 0 0 -3.3040 1.6679 -4.7649 H 0 0 0 0 0 0 -1.9582 2.5136 -4.0277 H 0 0 0 0 0 0 -0.0967 1.8599 -5.3949 H 0 0 0 0 0 0 1.4053 0.0955 -6.2751 H 0 0 0 0 0 0 0.8128 -2.3053 -5.9974 H 0 0 0 0 0 0 -1.2945 -2.9388 -4.8315 H 0 0 0 0 0 0 -2.7990 -1.1845 -3.9411 H 0 0 0 0 0 0 -0.3598 1.6212 -2.0229 H 0 0 0 0 0 0 -0.8364 -1.4459 -1.6740 H 0 0 0 0 0 0 0.7300 -0.6413 -2.2049 H 0 0 0 0 0 0 -0.7689 -0.1804 0.4929 H 0 0 0 0 0 0 0.7962 0.6337 -0.0240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03407396 > -223.848 > 0.000118841 > 1 > ZINC03407396-1168 $$$$ ZINC03407463 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.3258 4.7322 1.9755 C 0 0 0 0 0 0 -4.8152 4.5689 0.6766 C 0 0 0 0 0 0 -3.6037 3.8817 0.4765 C 0 0 0 0 0 0 -2.8834 3.3462 1.5746 C 0 0 0 0 0 0 -3.3986 3.5197 2.8867 C 0 0 0 0 0 0 -4.6201 4.2083 3.0738 C 0 0 0 0 0 0 -2.6887 2.9503 4.0842 C 0 0 0 0 0 0 -2.2650 1.7958 4.1095 O 0 0 0 0 0 0 -2.5514 3.7976 5.1122 N 0 0 0 0 0 0 -1.8670 3.4801 6.3603 C 0 0 0 0 0 0 -2.7316 2.6039 7.2830 C 0 0 0 0 0 0 -2.0304 2.2963 8.5921 C 0 0 0 0 0 0 -1.0960 1.2394 8.6567 C 0 0 0 0 0 0 -0.4350 0.9526 9.8680 C 0 0 0 0 0 0 -0.7112 1.7275 11.0110 C 0 0 0 0 0 0 -1.6442 2.7800 10.9560 C 0 0 0 0 0 0 -2.3035 3.0666 9.7438 C 0 0 0 0 0 0 0.1043 1.3678 12.5637 S 0 0 0 0 0 0 0.8575 0.1146 12.4262 O 0 0 0 0 0 0 0.7362 2.5885 13.0796 O 0 0 0 0 0 0 -1.1980 1.0203 13.5980 N 0 0 0 0 0 0 -1.6795 2.6916 1.4239 O 0 0 0 0 0 0 -1.3342 2.1752 0.1464 C 0 0 0 0 0 0 -0.1253 1.2599 0.2224 C 0 0 0 0 0 0 0.7126 1.0983 -0.9017 C 0 0 0 0 0 0 1.8252 0.2355 -0.8374 C 0 0 0 0 0 0 2.1011 -0.4732 0.3472 C 0 0 0 0 0 0 1.2635 -0.3220 1.4680 C 0 0 0 0 0 0 0.1507 0.5399 1.4056 C 0 0 0 0 0 0 3.1698 -1.3014 0.4062 F 0 0 0 0 0 0 -6.2605 5.2528 2.1280 H 0 0 0 0 0 0 -5.3535 4.9704 -0.1698 H 0 0 0 0 0 0 -3.2402 3.7857 -0.5348 H 0 0 0 0 0 0 -5.0332 4.3219 4.0657 H 0 0 0 0 0 0 -2.8918 4.7364 4.9775 H 0 0 0 0 0 0 -0.9213 2.9795 6.1415 H 0 0 0 0 0 0 -1.6136 4.4138 6.8631 H 0 0 0 0 0 0 -3.6831 3.0955 7.4890 H 0 0 0 0 0 0 -2.9758 1.6610 6.7906 H 0 0 0 0 0 0 -0.8821 0.6475 7.7773 H 0 0 0 0 0 0 0.2820 0.1463 9.9250 H 0 0 0 0 0 0 -1.8411 3.3589 11.8469 H 0 0 0 0 0 0 -3.0160 3.8781 9.7045 H 0 0 0 0 0 0 -1.5591 0.0989 13.3624 H 0 0 0 0 0 0 -0.8505 1.0337 14.5542 H 0 0 0 0 0 0 -1.1101 2.9986 -0.5331 H 0 0 0 0 0 0 -2.1652 1.6046 -0.2716 H 0 0 0 0 0 0 0.5060 1.6362 -1.8153 H 0 0 0 0 0 0 2.4700 0.1127 -1.6947 H 0 0 0 0 0 0 1.4753 -0.8688 2.3747 H 0 0 0 0 0 0 -0.4909 0.6494 2.2699 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03407463 > -2.29595 > 9.4137e-05 > 1 > ZINC03407463-1169 $$$$ ZINC03408104 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.8471 12.7119 2.7675 C 0 0 0 0 0 0 -6.8087 11.7025 2.3233 C 0 0 0 0 0 0 -5.4475 12.0586 2.2759 C 0 0 0 0 0 0 -4.4885 11.1178 1.8594 C 0 0 0 0 0 0 -4.8781 9.8125 1.4931 C 0 0 0 0 0 0 -6.2449 9.4425 1.5509 C 0 0 0 0 0 0 -7.2045 10.3999 1.9596 C 0 0 0 0 0 0 -6.5964 8.1253 1.1513 N 0 0 0 0 0 0 -7.6854 7.3899 1.4410 C 0 0 0 0 0 0 -8.6203 7.7747 2.1420 O 0 0 0 0 0 0 -7.7158 5.9696 0.8518 C 0 0 1 0 0 0 -8.1406 5.3299 1.6289 H 0 0 0 0 0 0 -8.6304 5.9336 -0.3709 C 0 0 0 0 0 0 -8.1241 6.1930 -1.6658 C 0 0 0 0 0 0 -8.9807 6.1638 -2.7835 C 0 0 0 0 0 0 -10.3492 5.8794 -2.6156 C 0 0 0 0 0 0 -10.8616 5.6262 -1.3290 C 0 0 0 0 0 0 -10.0054 5.6545 -0.2111 C 0 0 0 0 0 0 -6.3783 5.5719 0.5392 O 0 0 0 0 0 0 -5.9944 4.2865 0.6420 C 0 0 0 0 0 0 -6.7314 3.3745 1.0159 O 0 0 0 0 0 0 -4.5639 4.0897 0.2689 C 0 0 0 0 0 0 -3.9631 2.8268 0.4649 C 0 0 0 0 0 0 -2.6104 2.6152 0.1340 C 0 0 0 0 0 0 -1.8274 3.6622 -0.3963 C 0 0 0 0 0 0 -2.4315 4.9237 -0.6128 C 0 0 0 0 0 0 -3.7835 5.1342 -0.2811 C 0 0 0 0 0 0 -0.4721 3.3668 -0.7140 N 0 0 0 0 0 0 0.5382 4.2170 -0.9436 C 0 0 0 0 0 0 0.4858 5.4362 -0.9037 O 0 0 0 0 0 0 1.6780 3.6114 -1.2252 N 0 0 0 0 0 0 -3.8133 8.8227 1.0482 C 0 0 0 0 0 0 -8.0748 12.5748 3.8248 H 0 0 0 0 0 0 -7.4927 13.7325 2.6210 H 0 0 0 0 0 0 -8.7701 12.5914 2.1995 H 0 0 0 0 0 0 -5.1329 13.0538 2.5559 H 0 0 0 0 0 0 -3.4482 11.4071 1.8242 H 0 0 0 0 0 0 -8.2553 10.1538 1.9933 H 0 0 0 0 0 0 -5.8942 7.6188 0.6372 H 0 0 0 0 0 0 -7.0771 6.4159 -1.8100 H 0 0 0 0 0 0 -8.5883 6.3612 -3.7708 H 0 0 0 0 0 0 -11.0068 5.8584 -3.4728 H 0 0 0 0 0 0 -11.9128 5.4128 -1.1979 H 0 0 0 0 0 0 -10.4082 5.4671 0.7745 H 0 0 0 0 0 0 -4.5409 2.0113 0.8779 H 0 0 0 0 0 0 -2.1802 1.6386 0.3013 H 0 0 0 0 0 0 -1.8788 5.7474 -1.0398 H 0 0 0 0 0 0 -4.2078 6.1090 -0.4649 H 0 0 0 0 0 0 -0.2484 2.3883 -0.7194 H 0 0 0 0 0 0 1.7817 2.6150 -1.2800 H 0 0 0 0 0 0 2.4562 4.2286 -1.3969 H 0 0 0 0 0 0 -3.9459 8.5687 -0.0034 H 0 0 0 0 0 0 -2.8115 9.2368 1.1665 H 0 0 0 0 0 0 -3.8628 7.9087 1.6411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03408104 > 11_R_19_9_13_12 > -33.707 > 9.59925e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03408104-1170 $$$$ ZINC03408107 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.6040 12.0185 -3.5552 C 0 0 0 0 0 0 -6.5515 11.1242 -2.9330 C 0 0 0 0 0 0 -5.2162 11.5598 -2.8378 C 0 0 0 0 0 0 -4.2443 10.7261 -2.2559 C 0 0 0 0 0 0 -4.5945 9.4489 -1.7702 C 0 0 0 0 0 0 -5.9341 8.9981 -1.8745 C 0 0 0 0 0 0 -6.9079 9.8491 -2.4506 C 0 0 0 0 0 0 -6.2481 7.7150 -1.3520 N 0 0 0 0 0 0 -7.2765 6.8918 -1.6266 C 0 0 0 0 0 0 -8.1770 7.1439 -2.4261 O 0 0 0 0 0 0 -7.2792 5.5452 -0.8836 C 0 0 2 0 0 0 -7.6159 4.8012 -1.6093 H 0 0 0 0 0 0 -8.2753 5.5919 0.2732 C 0 0 0 0 0 0 -7.8755 6.0200 1.5606 C 0 0 0 0 0 0 -8.8067 6.0651 2.6163 C 0 0 0 0 0 0 -10.1443 5.6870 2.3930 C 0 0 0 0 0 0 -10.5512 5.2657 1.1128 C 0 0 0 0 0 0 -9.6202 5.2196 0.0570 C 0 0 0 0 0 0 -5.9493 5.2605 -0.4417 O 0 0 0 0 0 0 -5.4966 3.9954 -0.3729 C 0 0 0 0 0 0 -6.1597 3.0077 -0.6883 O 0 0 0 0 0 0 -4.0883 3.9219 0.1123 C 0 0 0 0 0 0 -3.4140 2.6812 0.1001 C 0 0 0 0 0 0 -2.0794 2.5840 0.5402 C 0 0 0 0 0 0 -1.3882 3.7254 0.9982 C 0 0 0 0 0 0 -2.0672 4.9668 1.0306 C 0 0 0 0 0 0 -3.4009 5.0629 0.5900 C 0 0 0 0 0 0 -0.0460 3.5438 1.4348 N 0 0 0 0 0 0 0.9026 4.4698 1.6319 C 0 0 0 0 0 0 0.7935 5.6723 1.4507 O 0 0 0 0 0 0 2.0478 3.9642 2.0538 N 0 0 0 0 0 0 -3.5168 8.5757 -1.1477 C 0 0 0 0 0 0 -7.7492 11.7536 -4.6028 H 0 0 0 0 0 0 -8.5579 11.9090 -3.0384 H 0 0 0 0 0 0 -7.3112 13.0674 -3.5025 H 0 0 0 0 0 0 -4.9317 12.5345 -3.2077 H 0 0 0 0 0 0 -3.2245 11.0759 -2.1861 H 0 0 0 0 0 0 -7.9404 9.5417 -2.5244 H 0 0 0 0 0 0 -5.5602 7.3084 -0.7393 H 0 0 0 0 0 0 -6.8535 6.3162 1.7463 H 0 0 0 0 0 0 -8.4956 6.3915 3.5982 H 0 0 0 0 0 0 -10.8593 5.7231 3.2024 H 0 0 0 0 0 0 -11.5787 4.9801 0.9386 H 0 0 0 0 0 0 -9.9424 4.9028 -0.9252 H 0 0 0 0 0 0 -3.9204 1.7939 -0.2545 H 0 0 0 0 0 0 -1.5912 1.6208 0.5129 H 0 0 0 0 0 0 -1.5871 5.8623 1.3967 H 0 0 0 0 0 0 -3.8844 6.0264 0.6342 H 0 0 0 0 0 0 0.2243 2.5860 1.5656 H 0 0 0 0 0 0 2.1960 2.9873 2.2277 H 0 0 0 0 0 0 2.7806 4.6396 2.2046 H 0 0 0 0 0 0 -3.4794 7.6009 -1.6353 H 0 0 0 0 0 0 -2.5306 9.0303 -1.2468 H 0 0 0 0 0 0 -3.7111 8.4314 -0.0850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03408107 > 11_S_19_9_13_12 > -33.707 > 8.32579e-05 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03408107-1171 $$$$ ZINC03408159 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.2398 11.3750 -1.0694 C 0 0 0 0 0 0 -3.6315 10.8918 -1.4227 C 0 0 0 0 0 0 -4.5044 11.7243 -2.1504 C 0 0 0 0 0 0 -5.8007 11.2772 -2.4744 C 0 0 0 0 0 0 -6.2248 9.9952 -2.0690 C 0 0 0 0 0 0 -5.3519 9.1483 -1.3451 C 0 0 0 0 0 0 -4.0592 9.6109 -1.0189 C 0 0 0 0 0 0 -5.7105 7.8530 -0.8865 N 0 0 0 0 0 0 -6.7083 7.0397 -1.2794 C 0 0 0 0 0 0 -7.5190 7.3045 -2.1659 O 0 0 0 0 0 0 -6.7961 5.6883 -0.5545 C 0 0 2 0 0 0 -7.2587 4.9880 -1.2544 H 0 0 0 0 0 0 -7.6928 5.8241 0.6758 C 0 0 0 0 0 0 -7.1503 6.1283 1.9464 C 0 0 0 0 0 0 -7.9934 6.2598 3.0670 C 0 0 0 0 0 0 -9.3842 6.0926 2.9264 C 0 0 0 0 0 0 -9.9321 5.7949 1.6643 C 0 0 0 0 0 0 -9.0895 5.6624 0.5437 C 0 0 0 0 0 0 -5.4712 5.2642 -0.2294 O 0 0 0 0 0 0 -5.1802 3.9569 -0.0957 C 0 0 0 0 0 0 -6.0038 3.0524 -0.2328 O 0 0 0 0 0 0 -3.7485 3.7210 0.2499 C 0 0 0 0 0 0 -3.3060 2.4045 0.5062 C 0 0 0 0 0 0 -1.9617 2.1498 0.8405 C 0 0 0 0 0 0 -1.0305 3.2056 0.9311 C 0 0 0 0 0 0 -1.4668 4.5248 0.6609 C 0 0 0 0 0 0 -2.8113 4.7786 0.3275 C 0 0 0 0 0 0 0.3111 2.8640 1.2610 N 0 0 0 0 0 0 1.3041 3.6649 1.6716 C 0 0 0 0 0 0 1.2351 4.8680 1.8676 O 0 0 0 0 0 0 2.4412 3.0246 1.8771 N 0 0 0 0 0 0 -6.7428 12.1749 -3.2498 C 0 0 0 0 0 0 -2.2494 11.8735 -0.0999 H 0 0 0 0 0 0 -1.5377 10.5421 -1.0215 H 0 0 0 0 0 0 -1.8714 12.0807 -1.8147 H 0 0 0 0 0 0 -4.1812 12.7088 -2.4576 H 0 0 0 0 0 0 -7.2283 9.6827 -2.3159 H 0 0 0 0 0 0 -3.3825 8.9820 -0.4588 H 0 0 0 0 0 0 -5.1004 7.4398 -0.1997 H 0 0 0 0 0 0 -6.0857 6.2607 2.0718 H 0 0 0 0 0 0 -7.5733 6.4896 4.0357 H 0 0 0 0 0 0 -10.0311 6.1943 3.7860 H 0 0 0 0 0 0 -10.9998 5.6699 1.5543 H 0 0 0 0 0 0 -9.5188 5.4405 -0.4235 H 0 0 0 0 0 0 -4.0024 1.5792 0.4493 H 0 0 0 0 0 0 -1.6573 1.1314 1.0329 H 0 0 0 0 0 0 -0.7860 5.3623 0.6963 H 0 0 0 0 0 0 -3.1035 5.7983 0.1277 H 0 0 0 0 0 0 0.5148 1.8824 1.2123 H 0 0 0 0 0 0 2.5622 2.0402 1.7260 H 0 0 0 0 0 0 3.2039 3.6036 2.1916 H 0 0 0 0 0 0 -7.4023 11.5852 -3.8875 H 0 0 0 0 0 0 -7.3584 12.7562 -2.5632 H 0 0 0 0 0 0 -6.1900 12.8657 -3.8868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03408159 > 11_S_19_9_13_12 > -29.6642 > 6.88283e-05 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03408159-1172 $$$$ ZINC03408162 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.6138 11.5384 2.1897 C 0 0 0 0 0 0 -6.7443 10.5361 1.4586 C 0 0 0 0 0 0 -5.5805 10.9611 0.7894 C 0 0 0 0 0 0 -4.7741 10.0293 0.1089 C 0 0 0 0 0 0 -5.1209 8.6559 0.0934 C 0 0 0 0 0 0 -6.2841 8.2326 0.7743 C 0 0 0 0 0 0 -7.0965 9.1722 1.4510 C 0 0 0 0 0 0 -6.5610 6.8457 0.7046 N 0 0 0 0 0 0 -7.4199 6.0756 1.3931 C 0 0 0 0 0 0 -8.2093 6.4917 2.2401 O 0 0 0 0 0 0 -7.3713 4.5741 1.0658 C 0 0 1 0 0 0 -7.5823 4.0414 1.9961 H 0 0 0 0 0 0 -8.4497 4.2375 0.0373 C 0 0 0 0 0 0 -8.1862 4.3281 -1.3494 C 0 0 0 0 0 0 -9.1929 4.0233 -2.2861 C 0 0 0 0 0 0 -10.4706 3.6299 -1.8446 C 0 0 0 0 0 0 -10.7421 3.5433 -0.4659 C 0 0 0 0 0 0 -9.7355 3.8473 0.4712 C 0 0 0 0 0 0 -6.0565 4.2618 0.6034 O 0 0 0 0 0 0 -5.5467 3.0261 0.7280 C 0 0 0 0 0 0 -6.1556 2.0764 1.2204 O 0 0 0 0 0 0 -4.1571 2.9320 0.1935 C 0 0 0 0 0 0 -3.5131 1.6762 0.1465 C 0 0 0 0 0 0 -2.2025 1.5592 -0.3570 C 0 0 0 0 0 0 -1.5071 2.6937 -0.8268 C 0 0 0 0 0 0 -2.1449 3.9558 -0.7682 C 0 0 0 0 0 0 -3.4553 4.0715 -0.2673 C 0 0 0 0 0 0 -0.1829 2.4917 -1.3086 N 0 0 0 0 0 0 0.6005 3.3324 -1.9988 C 0 0 0 0 0 0 0.3118 4.4584 -2.3728 O 0 0 0 0 0 0 1.7890 2.8275 -2.2783 N 0 0 0 0 0 0 -4.3857 7.6803 -0.5533 O 0 0 0 0 0 0 -3.1786 8.0632 -1.1974 C 0 0 0 0 0 0 -7.3318 11.5832 3.2419 H 0 0 0 0 0 0 -7.5089 12.5358 1.7621 H 0 0 0 0 0 0 -8.6653 11.2557 2.1285 H 0 0 0 0 0 0 -5.3011 12.0049 0.7928 H 0 0 0 0 0 0 -3.8934 10.3955 -0.3950 H 0 0 0 0 0 0 -7.9946 8.8655 1.9653 H 0 0 0 0 0 0 -5.9448 6.3364 0.0880 H 0 0 0 0 0 0 -7.2112 4.6314 -1.7025 H 0 0 0 0 0 0 -8.9852 4.0924 -3.3442 H 0 0 0 0 0 0 -11.2433 3.3970 -2.5632 H 0 0 0 0 0 0 -11.7235 3.2456 -0.1257 H 0 0 0 0 0 0 -9.9537 3.7852 1.5281 H 0 0 0 0 0 0 -4.0275 0.7919 0.4967 H 0 0 0 0 0 0 -1.7404 0.5833 -0.3815 H 0 0 0 0 0 0 -1.6492 4.8570 -1.0957 H 0 0 0 0 0 0 -3.9039 5.0534 -0.2388 H 0 0 0 0 0 0 0.1898 1.5779 -1.1261 H 0 0 0 0 0 0 2.0872 1.9129 -1.9936 H 0 0 0 0 0 0 2.3976 3.4374 -2.8012 H 0 0 0 0 0 0 -3.3650 8.7730 -2.0044 H 0 0 0 0 0 0 -2.4692 8.4960 -0.4908 H 0 0 0 0 0 0 -2.7091 7.1828 -1.6365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03408162 > 11_R_19_9_13_12 > -36.7154 > 7.74571e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03408162-1173 $$$$ ZINC03408539 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.4756 1.0430 -1.8482 C 0 0 0 0 0 0 1.3347 2.5555 -1.6456 C 0 0 0 0 0 0 1.7488 2.9995 -0.2334 C 0 0 0 0 0 0 1.6183 4.4378 -0.0558 N 0 0 0 0 0 0 0.5896 5.1418 0.4475 C 0 0 0 0 0 0 0.7749 6.4566 0.4834 N 0 0 0 0 0 0 2.0348 6.6452 -0.0408 N 0 0 0 0 0 0 2.4914 5.4245 -0.3451 C 0 0 0 0 0 0 4.0730 5.0954 -1.0574 S 0 0 0 0 0 0 4.6538 6.8133 -1.2882 C 0 0 0 0 0 0 6.0331 6.9440 -1.9354 C 0 0 0 0 0 0 6.4330 8.0593 -2.2595 O 0 0 0 0 0 0 6.7232 5.8043 -2.1169 N 0 0 0 0 0 0 8.0089 5.5972 -2.6849 C 0 0 0 0 0 0 8.9777 6.6186 -2.8298 C 0 0 0 0 0 0 10.2384 6.3311 -3.3885 C 0 0 0 0 0 0 10.5528 5.0200 -3.8159 C 0 0 0 0 0 0 9.5948 3.9982 -3.6440 C 0 0 0 0 0 0 8.3343 4.2844 -3.0849 C 0 0 0 0 0 0 11.8967 4.6932 -4.4043 C 0 0 0 0 0 0 12.3906 3.5789 -4.2409 O 0 0 0 0 0 0 12.4249 5.6719 -5.1544 N 0 0 0 0 0 0 13.6661 5.7525 -5.8381 C 0 0 0 0 0 0 14.6422 4.7269 -5.8472 C 0 0 0 0 0 0 15.8450 4.9022 -6.5554 C 0 0 0 0 0 0 16.0815 6.0982 -7.2557 C 0 0 0 0 0 0 15.1158 7.1220 -7.2484 C 0 0 0 0 0 0 13.8999 6.9578 -6.5386 C 0 0 0 0 0 0 12.9065 7.9163 -6.4808 O 0 0 0 0 0 0 13.1063 9.1343 -7.1837 C 0 0 0 0 0 0 -0.5246 4.4958 0.8660 O 0 0 0 0 0 0 2.5073 0.7190 -1.7069 H 0 0 0 0 0 0 0.8509 0.4903 -1.1456 H 0 0 0 0 0 0 1.1735 0.7558 -2.8558 H 0 0 0 0 0 0 0.3001 2.8477 -1.8323 H 0 0 0 0 0 0 1.9405 3.0740 -2.3901 H 0 0 0 0 0 0 2.7804 2.7135 -0.0264 H 0 0 0 0 0 0 1.1352 2.4986 0.5165 H 0 0 0 0 0 0 3.9363 7.3535 -1.9071 H 0 0 0 0 0 0 4.6842 7.3171 -0.3215 H 0 0 0 0 0 0 6.2125 4.9754 -1.8494 H 0 0 0 0 0 0 8.7816 7.6302 -2.5069 H 0 0 0 0 0 0 10.9626 7.1287 -3.4704 H 0 0 0 0 0 0 9.8304 2.9868 -3.9456 H 0 0 0 0 0 0 7.6197 3.4823 -2.9707 H 0 0 0 0 0 0 11.8555 6.4987 -5.2496 H 0 0 0 0 0 0 14.4960 3.7966 -5.3204 H 0 0 0 0 0 0 16.5858 4.1155 -6.5592 H 0 0 0 0 0 0 17.0060 6.2310 -7.7991 H 0 0 0 0 0 0 15.3341 8.0254 -7.7961 H 0 0 0 0 0 0 12.2369 9.7768 -7.0445 H 0 0 0 0 0 0 13.9771 9.6734 -6.8082 H 0 0 0 0 0 0 13.2203 8.9627 -8.2549 H 0 0 0 0 0 0 -1.1145 5.1688 1.1699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03408539 > -18.9529 > 8.79435e-05 > 1 > ZINC03408539-1174 $$$$ ZINC03410240 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6847 -0.0870 2.8285 C 0 0 0 0 0 0 -1.0773 -0.0594 1.5465 C 0 0 0 0 0 0 -0.5958 0.9506 0.5244 C 0 0 0 0 0 0 0.1025 0.3230 -0.5887 N 0 0 0 0 0 0 1.4289 0.2097 -0.8207 C 0 0 0 0 0 0 1.7226 -0.4214 -1.9600 N 0 0 0 0 0 0 0.5101 -0.7577 -2.5150 N 0 0 0 0 0 0 -0.4141 -0.3022 -1.6659 C 0 0 0 0 0 0 -2.1551 -0.4683 -1.9049 S 0 0 0 0 0 0 -2.1449 -1.5226 -3.3985 C 0 0 0 0 0 0 -3.5283 -1.9278 -3.9086 C 0 0 0 0 0 0 -3.6089 -2.7386 -4.8280 O 0 0 0 0 0 0 -4.5840 -1.3631 -3.2965 N 0 0 0 0 0 0 -5.9745 -1.5342 -3.5326 C 0 0 0 0 0 0 -6.5083 -2.0620 -4.7326 C 0 0 0 0 0 0 -7.9018 -2.1863 -4.8983 C 0 0 0 0 0 0 -8.7847 -1.7891 -3.8686 C 0 0 0 0 0 0 -8.2518 -1.2369 -2.6854 C 0 0 0 0 0 0 -6.8589 -1.1117 -2.5182 C 0 0 0 0 0 0 -10.2716 -1.9056 -4.0332 C 0 0 0 0 0 0 -11.0505 -1.1253 -3.4993 O 0 0 0 0 0 0 -10.7019 -2.9492 -4.7297 N 0 0 0 0 0 0 2.4754 0.7626 0.0977 C 0 0 0 0 0 0 2.3355 0.1120 1.3535 O 0 0 0 0 0 0 3.2197 0.4382 2.3603 C 0 0 0 0 0 0 4.2311 1.4262 2.2395 C 0 0 0 0 0 0 5.0939 1.7015 3.3189 C 0 0 0 0 0 0 4.9593 0.9970 4.5295 C 0 0 0 0 0 0 3.9593 0.0154 4.6582 C 0 0 0 0 0 0 3.0965 -0.2616 3.5812 C 0 0 0 0 0 0 2.1402 -1.2091 3.7262 F 0 0 0 0 0 0 0.0239 0.6292 3.2184 H 0 0 0 0 0 0 -1.0619 -0.8352 3.5105 H 0 0 0 0 0 0 -1.7841 -0.7995 1.1975 H 0 0 0 0 0 0 0.0565 1.6842 0.9979 H 0 0 0 0 0 0 -1.4523 1.5033 0.1370 H 0 0 0 0 0 0 -1.6260 -1.0021 -4.2042 H 0 0 0 0 0 0 -1.5795 -2.4319 -3.1903 H 0 0 0 0 0 0 -4.3300 -0.7689 -2.5206 H 0 0 0 0 0 0 -5.8680 -2.3663 -5.5470 H 0 0 0 0 0 0 -8.2822 -2.5749 -5.8311 H 0 0 0 0 0 0 -8.9192 -0.9086 -1.9005 H 0 0 0 0 0 0 -6.4791 -0.6900 -1.5989 H 0 0 0 0 0 0 -10.0386 -3.6098 -5.0975 H 0 0 0 0 0 0 -11.6957 -3.0718 -4.8304 H 0 0 0 0 0 0 3.4623 0.5738 -0.3282 H 0 0 0 0 0 0 2.3356 1.8404 0.1890 H 0 0 0 0 0 0 4.3708 1.9891 1.3298 H 0 0 0 0 0 0 5.8624 2.4548 3.2171 H 0 0 0 0 0 0 5.6215 1.2067 5.3574 H 0 0 0 0 0 0 3.8489 -0.5317 5.5826 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03410240 > -20.1312 > 5.54991e-05 > 1 > ZINC03410240-1175 $$$$ ZINC03410396 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.7700 3.2311 0.0229 C 0 0 0 0 0 0 -1.3701 2.6536 0.0555 C 0 0 0 0 0 0 -1.1219 1.4346 0.7189 C 0 0 0 0 0 0 0.1807 0.8998 0.7523 C 0 0 0 0 0 0 1.2433 1.5803 0.1201 C 0 0 0 0 0 0 0.9959 2.8062 -0.5339 C 0 0 0 0 0 0 -0.3075 3.3389 -0.5682 C 0 0 0 0 0 0 2.6029 1.0204 0.1703 C 0 0 0 0 0 0 3.7644 1.6596 0.0123 C 0 0 0 0 0 0 4.9265 0.6924 -0.0102 C 0 0 1 0 0 0 5.5049 0.8319 0.9038 H 0 0 0 0 0 0 4.2190 -0.5957 0.0796 N 0 0 0 0 0 0 2.8501 -0.3292 0.2217 N 0 0 0 0 0 0 4.7180 -1.8400 -0.0869 C 0 0 0 0 0 0 5.9250 -2.0530 -0.1761 O 0 0 0 0 0 0 3.7287 -3.0075 -0.1340 C 0 0 0 0 0 0 4.4834 -4.6563 -0.2758 S 0 0 0 0 0 0 3.0460 -5.6965 -0.1857 C 0 0 0 0 0 0 1.8542 -5.1117 -0.3090 N 0 0 0 0 0 0 0.7995 -5.9259 -0.2431 C 0 0 0 0 0 0 0.9227 -7.3059 -0.0545 C 0 0 0 0 0 0 2.2311 -7.7876 0.0593 C 0 0 0 0 0 0 3.2945 -6.9885 -0.0071 N 0 0 0 0 0 0 2.4848 -9.0839 0.2413 N 0 0 0 0 0 0 -0.3950 -5.3451 -0.3670 N 0 0 0 0 0 0 5.8396 0.8583 -1.1949 C 0 0 0 0 0 0 7.1324 0.4883 -1.4477 C 0 0 0 0 0 0 7.4343 0.9318 -2.7650 C 0 0 0 0 0 0 6.3023 1.5415 -3.2242 C 0 0 0 0 0 0 5.3222 1.5054 -2.2812 O 0 0 0 0 0 0 -2.9333 3.8047 -0.8900 H 0 0 0 0 0 0 -3.5196 2.4402 0.0608 H 0 0 0 0 0 0 -2.9238 3.8919 0.8762 H 0 0 0 0 0 0 -1.9273 0.9077 1.2100 H 0 0 0 0 0 0 0.3599 -0.0270 1.2771 H 0 0 0 0 0 0 1.7980 3.3405 -1.0213 H 0 0 0 0 0 0 -0.4862 4.2764 -1.0749 H 0 0 0 0 0 0 3.8995 2.7231 -0.1146 H 0 0 0 0 0 0 2.1908 -0.9477 -0.2307 H 0 0 0 0 0 0 3.1241 -2.9905 0.7730 H 0 0 0 0 0 0 3.0632 -2.8614 -0.9844 H 0 0 0 0 0 0 0.0657 -7.9583 0.0019 H 0 0 0 0 0 0 3.4434 -9.3884 0.3211 H 0 0 0 0 0 0 1.7626 -9.7813 0.3141 H 0 0 0 0 0 0 -1.2398 -5.8862 -0.4569 H 0 0 0 0 0 0 -0.4438 -4.3699 -0.6155 H 0 0 0 0 0 0 7.7730 -0.0538 -0.7665 H 0 0 0 0 0 0 8.3597 0.8112 -3.3091 H 0 0 0 0 0 0 6.0335 2.0255 -4.1521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC03410396 > 10_R_12_26_9_11 > -135.035 > 0.000127939 > 1 > 10_R_12_26_9_11 > 10_R_12_26_9_11 > ZINC03410396-1176 $$$$ ZINC03410399 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.2292 2.6979 0.0052 C 0 0 0 0 0 0 2.0279 1.7764 -0.0388 C 0 0 0 0 0 0 0.8468 2.1829 -0.6926 C 0 0 0 0 0 0 -0.2687 1.3242 -0.7366 C 0 0 0 0 0 0 -0.2106 0.0538 -0.1246 C 0 0 0 0 0 0 0.9760 -0.3567 0.5197 C 0 0 0 0 0 0 2.0902 0.5037 0.5647 C 0 0 0 0 0 0 -1.3766 -0.8414 -0.1859 C 0 0 0 0 0 0 -1.4050 -2.1692 -0.0489 C 0 0 0 0 0 0 -2.8242 -2.6906 -0.0308 C 0 0 2 0 0 0 -2.9959 -3.2465 -0.9532 H 0 0 0 0 0 0 -3.5847 -1.4317 -0.0986 N 0 0 0 0 0 0 -2.6685 -0.3784 -0.2265 N 0 0 0 0 0 0 -4.9110 -1.2427 0.0745 C 0 0 0 0 0 0 -5.7000 -2.1819 0.1510 O 0 0 0 0 0 0 -5.4256 0.1975 0.1459 C 0 0 0 0 0 0 -7.2302 0.3682 0.2953 S 0 0 0 0 0 0 -7.4104 2.1346 0.2337 C 0 0 0 0 0 0 -6.3068 2.8709 0.3657 N 0 0 0 0 0 0 -6.4831 4.1926 0.3212 C 0 0 0 0 0 0 -7.7395 4.7803 0.1453 C 0 0 0 0 0 0 -8.8124 3.8912 0.0202 C 0 0 0 0 0 0 -8.6535 2.5697 0.0653 N 0 0 0 0 0 0 -10.0617 4.3240 -0.1515 N 0 0 0 0 0 0 -5.3816 4.9332 0.4539 N 0 0 0 0 0 0 -3.1350 -3.5826 1.1407 C 0 0 0 0 0 0 -4.1023 -4.5199 1.3813 C 0 0 0 0 0 0 -3.8662 -5.0242 2.6901 C 0 0 0 0 0 0 -2.7701 -4.3575 3.1570 C 0 0 0 0 0 0 -2.3128 -3.4763 2.2266 O 0 0 0 0 0 0 3.8758 2.5135 -0.8529 H 0 0 0 0 0 0 2.9203 3.7434 -0.0153 H 0 0 0 0 0 0 3.8099 2.5374 0.9141 H 0 0 0 0 0 0 0.7931 3.1516 -1.1683 H 0 0 0 0 0 0 -1.1620 1.6417 -1.2540 H 0 0 0 0 0 0 1.0378 -1.3262 0.9916 H 0 0 0 0 0 0 2.9924 0.1806 1.0638 H 0 0 0 0 0 0 -0.5520 -2.8209 0.0654 H 0 0 0 0 0 0 -2.8722 0.4948 0.2404 H 0 0 0 0 0 0 -4.9634 0.6867 1.0029 H 0 0 0 0 0 0 -5.1104 0.7266 -0.7537 H 0 0 0 0 0 0 -7.8749 5.8496 0.1062 H 0 0 0 0 0 0 -10.8059 3.6484 -0.2401 H 0 0 0 0 0 0 -10.3036 5.2994 -0.2082 H 0 0 0 0 0 0 -5.4263 5.9339 0.5598 H 0 0 0 0 0 0 -4.5126 4.4829 0.6929 H 0 0 0 0 0 0 -4.8943 -4.7918 0.6978 H 0 0 0 0 0 0 -4.4328 -5.7732 3.2240 H 0 0 0 0 0 0 -2.2141 -4.3821 4.0831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC03410399 > 10_S_12_26_9_11 > -135.035 > 0.000159131 > 1 > 10_S_12_26_9_11 > 10_S_12_26_9_11 > ZINC03410399-1177 $$$$ ZINC03411677 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.5822 -1.1527 3.2361 C 0 0 0 0 0 0 -0.2036 -1.6376 2.0650 C 0 0 0 0 0 0 -1.5147 -1.5431 1.6926 C 0 0 0 0 0 0 -1.6634 -2.2155 0.4490 C 0 0 0 0 0 0 -0.4117 -2.6718 0.1415 C 0 0 0 0 0 0 0.4863 -2.3251 1.1101 O 0 0 0 0 0 0 -2.5813 -0.8745 2.4257 C 0 0 0 0 0 0 -2.8936 -1.2094 3.6822 N 0 0 0 0 0 0 -3.9147 -0.3679 4.0576 N 0 0 0 0 0 0 -4.1324 0.4093 2.9994 C 0 0 0 0 0 0 -3.3321 0.1431 1.9503 N 0 0 0 0 0 0 -3.2603 0.8233 0.6654 C 0 0 0 0 0 0 -2.3096 2.0051 0.7388 C 0 0 0 0 0 0 -0.9197 1.8080 0.5947 C 0 0 0 0 0 0 -0.0355 2.8991 0.6990 C 0 0 0 0 0 0 -0.5367 4.1913 0.9482 C 0 0 0 0 0 0 -1.9233 4.3935 1.0851 C 0 0 0 0 0 0 -2.8080 3.3043 0.9732 C 0 0 0 0 0 0 -5.3294 1.6929 2.9870 S 0 0 0 0 0 0 -4.4424 2.7981 4.1307 C 0 0 0 0 0 0 -4.9303 4.2436 4.0874 C 0 0 0 0 0 0 -4.1217 5.1555 4.2432 O 0 0 0 0 0 0 -6.2438 4.4169 3.8601 N 0 0 0 0 0 0 -6.9918 5.6198 3.7565 C 0 0 0 0 0 0 -6.5685 6.8538 4.3049 C 0 0 0 0 0 0 -7.3729 8.0033 4.1772 C 0 0 0 0 0 0 -8.6108 7.9402 3.4979 C 0 0 0 0 0 0 -9.0439 6.7027 2.9779 C 0 0 0 0 0 0 -8.2412 5.5523 3.1053 C 0 0 0 0 0 0 -9.4850 9.1523 3.3624 C 0 0 0 0 0 0 -10.7064 9.0737 3.3126 O 0 0 0 0 0 0 -8.8578 10.3127 3.2223 N 0 0 0 0 0 0 0.1037 -1.4496 4.1697 H 0 0 0 0 0 0 1.5924 -1.5623 3.2300 H 0 0 0 0 0 0 0.6561 -0.0653 3.2264 H 0 0 0 0 0 0 -2.5604 -2.3532 -0.1362 H 0 0 0 0 0 0 0.0003 -3.2364 -0.6830 H 0 0 0 0 0 0 -4.2579 1.1531 0.3738 H 0 0 0 0 0 0 -2.9309 0.1287 -0.1057 H 0 0 0 0 0 0 -0.5220 0.8204 0.4096 H 0 0 0 0 0 0 1.0285 2.7443 0.5927 H 0 0 0 0 0 0 0.1416 5.0279 1.0354 H 0 0 0 0 0 0 -2.3096 5.3838 1.2822 H 0 0 0 0 0 0 -3.8693 3.4750 1.0821 H 0 0 0 0 0 0 -4.5306 2.4153 5.1478 H 0 0 0 0 0 0 -3.3799 2.7890 3.8820 H 0 0 0 0 0 0 -6.7437 3.5618 3.6653 H 0 0 0 0 0 0 -5.6349 6.9388 4.8411 H 0 0 0 0 0 0 -7.0347 8.9274 4.6215 H 0 0 0 0 0 0 -10.0001 6.6380 2.4772 H 0 0 0 0 0 0 -8.5968 4.6191 2.6932 H 0 0 0 0 0 0 -7.8526 10.3365 3.1995 H 0 0 0 0 0 0 -9.4184 11.1392 3.0982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03411677 > -29.4657 > 7.06034e-05 > 1 > ZINC03411677-1178 $$$$ ZINC03415673 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9582 -6.4758 2.8150 C 0 0 0 0 0 0 1.3603 -7.9428 2.8354 C 0 0 0 0 0 0 1.4439 -8.6124 4.0746 C 0 0 0 0 0 0 1.8258 -9.9661 4.1300 C 0 0 0 0 0 0 2.1263 -10.6594 2.9433 C 0 0 0 0 0 0 2.0417 -9.9996 1.7031 C 0 0 0 0 0 0 1.6612 -8.6417 1.6395 C 0 0 0 0 0 0 1.5536 -8.0142 0.4539 N 0 0 0 0 0 0 2.4255 -7.8040 -0.5834 C 0 0 0 0 0 0 2.0887 -6.7762 -1.3286 N 0 0 0 0 0 0 2.9999 -6.5031 -2.2618 C 0 0 0 0 0 0 4.1137 -7.1807 -2.5181 N 0 0 0 0 0 0 4.2631 -8.1980 -1.6974 C 0 0 0 0 0 0 3.4946 -8.5768 -0.6993 N 0 0 0 0 0 0 5.3780 -8.9453 -1.9001 N 0 0 0 0 0 0 2.7702 -5.2399 -3.0866 C 0 0 0 0 0 0 1.9818 -4.2721 -2.4031 O 0 0 0 0 0 0 2.4929 -3.6804 -1.3030 C 0 0 0 0 0 0 3.7013 -3.5480 -1.1063 O 0 0 0 0 0 0 1.4256 -3.3649 -0.2996 C 0 0 0 0 0 0 1.7200 -2.5720 0.9342 C 0 0 0 0 0 0 2.9119 -1.8326 1.1585 C 0 0 0 0 0 0 3.1096 -1.1197 2.3563 C 0 0 0 0 0 0 2.1160 -1.1173 3.3490 C 0 0 0 0 0 0 0.9156 -1.8158 3.1331 C 0 0 0 0 0 0 0.7068 -2.5308 1.9318 C 0 0 0 0 0 0 -0.6065 -3.2325 1.7000 C 0 0 0 0 0 0 -1.4592 -3.2750 2.5874 O 0 0 0 0 0 0 -0.7629 -3.7858 0.4652 N 0 0 0 0 0 0 0.2443 -3.8685 -0.4814 N 0 0 0 0 0 0 -2.0303 -4.4207 0.0559 C 0 0 0 0 0 0 -2.6526 -3.6671 -1.1330 C 0 0 0 0 0 0 -1.8328 -5.9154 -0.2660 C 0 0 0 0 0 0 -0.0784 -6.3712 2.4977 H 0 0 0 0 0 0 1.0515 -6.0273 3.8042 H 0 0 0 0 0 0 1.5914 -5.9029 2.1367 H 0 0 0 0 0 0 1.2172 -8.0890 4.9920 H 0 0 0 0 0 0 1.8896 -10.4718 5.0828 H 0 0 0 0 0 0 2.4210 -11.6977 2.9807 H 0 0 0 0 0 0 2.2728 -10.5413 0.7971 H 0 0 0 0 0 0 0.8538 -7.2931 0.4544 H 0 0 0 0 0 0 6.1022 -8.5263 -2.4579 H 0 0 0 0 0 0 5.6450 -9.5519 -1.1428 H 0 0 0 0 0 0 2.2569 -5.5184 -4.0065 H 0 0 0 0 0 0 3.7286 -4.8068 -3.3770 H 0 0 0 0 0 0 3.7022 -1.7816 0.4269 H 0 0 0 0 0 0 4.0274 -0.5706 2.5111 H 0 0 0 0 0 0 2.2670 -0.5697 4.2686 H 0 0 0 0 0 0 0.1446 -1.7939 3.8913 H 0 0 0 0 0 0 -2.7593 -4.3729 0.8671 H 0 0 0 0 0 0 -2.0199 -3.7181 -2.0198 H 0 0 0 0 0 0 -3.6234 -4.0869 -1.3969 H 0 0 0 0 0 0 -2.8045 -2.6147 -0.8920 H 0 0 0 0 0 0 -1.1551 -6.0677 -1.1072 H 0 0 0 0 0 0 -1.4265 -6.4528 0.5896 H 0 0 0 0 0 0 -2.7817 -6.3864 -0.5227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03415673 > -178.762 > 0.000139298 > 1 > ZINC03415673-1179 $$$$ ZINC03418533 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.3923 8.2830 0.0161 C 0 0 0 0 0 0 1.3166 8.6347 1.4766 C 0 0 0 0 0 0 1.5794 9.8915 1.9831 C 0 0 0 0 0 0 1.4150 10.0149 3.7134 S 0 0 0 0 0 0 0.9716 8.3256 3.8297 C 0 0 0 0 0 0 0.9597 7.7082 2.5456 C 0 0 0 0 0 0 0.6065 6.3382 2.5844 C 0 0 0 0 0 0 0.3222 5.7441 3.7586 N 0 0 0 0 0 0 0.3690 6.4352 4.8991 C 0 0 0 0 0 0 0.6845 7.7268 5.0186 N 0 0 0 0 0 0 0.0414 5.7059 6.1487 C 0 0 0 0 0 0 0.0637 6.3482 7.4083 C 0 0 0 0 0 0 -0.2544 5.6177 8.5695 C 0 0 0 0 0 0 -0.5871 4.2606 8.4376 C 0 0 0 0 0 0 -0.6157 3.6267 7.2521 N 0 0 0 0 0 0 -0.3088 4.3348 6.1412 C 0 0 0 0 0 0 0.5402 5.5839 1.4734 N 0 0 0 0 0 0 0.1921 4.1721 1.4049 C 0 0 0 0 0 0 0.2110 3.6448 -0.0355 C 0 0 0 0 0 0 -0.1517 2.1740 -0.1049 C 0 0 0 0 0 0 -1.5021 1.7844 -0.2433 C 0 0 0 0 0 0 -1.8411 0.4177 -0.3048 C 0 0 0 0 0 0 -0.8266 -0.5553 -0.2227 C 0 0 0 0 0 0 0.5219 -0.1756 -0.0860 C 0 0 0 0 0 0 0.8594 1.1913 -0.0244 C 0 0 0 0 0 0 -1.2390 -2.2948 -0.3266 S 0 0 0 0 0 0 -0.7663 -2.9861 0.8790 O 0 0 0 0 0 0 -2.6266 -2.4250 -0.7899 O 0 0 0 0 0 0 -0.2660 -2.8368 -1.6101 N 0 0 0 0 0 0 1.9764 11.1064 1.2085 C 0 0 0 0 0 0 0.4291 7.9312 -0.3549 H 0 0 0 0 0 0 1.6783 9.1327 -0.6036 H 0 0 0 0 0 0 2.1290 7.4992 -0.1628 H 0 0 0 0 0 0 0.3211 7.3932 7.4988 H 0 0 0 0 0 0 -0.2436 6.0884 9.5412 H 0 0 0 0 0 0 -0.8366 3.6692 9.3062 H 0 0 0 0 0 0 -0.3501 3.7689 5.2221 H 0 0 0 0 0 0 0.7601 6.0626 0.6148 H 0 0 0 0 0 0 -0.7969 4.0301 1.8438 H 0 0 0 0 0 0 0.8915 3.6053 2.0217 H 0 0 0 0 0 0 1.1988 3.7866 -0.4762 H 0 0 0 0 0 0 -0.4881 4.2102 -0.6534 H 0 0 0 0 0 0 -2.2824 2.5302 -0.2992 H 0 0 0 0 0 0 -2.8717 0.1107 -0.4106 H 0 0 0 0 0 0 1.2838 -0.9394 -0.0253 H 0 0 0 0 0 0 1.8947 1.4804 0.0883 H 0 0 0 0 0 0 -0.2464 -3.8536 -1.5796 H 0 0 0 0 0 0 -0.6750 -2.5122 -2.4831 H 0 0 0 0 0 0 2.1213 11.9658 1.8638 H 0 0 0 0 0 0 2.9107 10.9371 0.6729 H 0 0 0 0 0 0 1.2091 11.3707 0.4807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03418533 > -62.6182 > 8.79744e-05 > 1 > ZINC03418533-1180 $$$$ ZINC03419462 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.0900 5.3331 -1.1170 C 0 0 0 0 0 0 -8.4209 4.6968 -1.4814 C 0 0 0 0 0 0 -9.6182 5.3285 -1.0824 C 0 0 0 0 0 0 -10.8650 4.7572 -1.3980 C 0 0 0 0 0 0 -10.9201 3.5497 -2.1172 C 0 0 0 0 0 0 -9.7299 2.9153 -2.5192 C 0 0 0 0 0 0 -8.4733 3.4770 -2.2008 C 0 0 0 0 0 0 -7.3256 2.8951 -2.6028 N 0 0 0 0 0 0 -6.8399 1.6104 -2.6115 C 0 0 0 0 0 0 -5.5600 1.5444 -2.9140 N 0 0 0 0 0 0 -5.1036 0.2923 -2.8930 C 0 0 0 0 0 0 -5.7962 -0.8151 -2.6486 N 0 0 0 0 0 0 -7.0500 -0.5504 -2.3602 C 0 0 0 0 0 0 -7.6622 0.6125 -2.3257 N 0 0 0 0 0 0 -7.8208 -1.6327 -2.0809 N 0 0 0 0 0 0 -3.6268 0.1007 -3.2045 C 0 0 0 0 0 0 -2.7955 1.1275 -2.6793 O 0 0 0 0 0 0 -2.6132 1.2019 -1.3581 C 0 0 0 0 0 0 -3.1290 0.4551 -0.5252 O 0 0 0 0 0 0 -1.6498 2.3534 -1.0035 C 0 0 1 0 0 0 -1.1513 2.7113 -1.9063 H 0 0 0 0 0 0 -2.4167 3.5245 -0.3217 C 0 0 0 0 0 0 -1.4613 4.6021 0.2327 C 0 0 0 0 0 0 -3.4363 4.1945 -1.2632 C 0 0 0 0 0 0 -0.6446 1.8372 -0.0812 N 0 0 0 0 0 0 0.4130 1.1077 -0.4445 C 0 0 0 0 0 0 0.6806 0.8529 -1.6173 O 0 0 0 0 0 0 1.2512 0.6133 0.6643 C 0 0 0 0 0 0 2.3814 -0.1572 0.6495 C 0 0 0 0 0 0 2.7741 -0.3330 2.0062 C 0 0 0 0 0 0 1.8535 0.3445 2.7542 C 0 0 0 0 0 0 0.9191 0.9280 1.9533 O 0 0 0 0 0 0 -6.5365 5.6033 -2.0164 H 0 0 0 0 0 0 -7.2282 6.2360 -0.5222 H 0 0 0 0 0 0 -6.4884 4.6364 -0.5323 H 0 0 0 0 0 0 -9.5876 6.2556 -0.5290 H 0 0 0 0 0 0 -11.7783 5.2446 -1.0885 H 0 0 0 0 0 0 -11.8742 3.1074 -2.3631 H 0 0 0 0 0 0 -9.7897 1.9913 -3.0756 H 0 0 0 0 0 0 -6.5742 3.5468 -2.7390 H 0 0 0 0 0 0 -8.8161 -1.4995 -2.0204 H 0 0 0 0 0 0 -7.4422 -2.5461 -2.2639 H 0 0 0 0 0 0 -3.5063 0.0811 -4.2873 H 0 0 0 0 0 0 -3.2927 -0.8702 -2.8346 H 0 0 0 0 0 0 -2.9765 3.1225 0.5255 H 0 0 0 0 0 0 -0.8285 5.0113 -0.5557 H 0 0 0 0 0 0 -2.0152 5.4309 0.6749 H 0 0 0 0 0 0 -0.8069 4.2123 1.0126 H 0 0 0 0 0 0 -4.2216 3.5040 -1.5684 H 0 0 0 0 0 0 -3.9290 5.0365 -0.7764 H 0 0 0 0 0 0 -2.9553 4.5698 -2.1673 H 0 0 0 0 0 0 -0.8091 1.9346 0.9080 H 0 0 0 0 0 0 2.8580 -0.5429 -0.2404 H 0 0 0 0 0 0 3.6214 -0.8857 2.3858 H 0 0 0 0 0 0 1.7204 0.5053 3.8147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 M END > ZINC03419462 > 20_R_25_18_22_21 > -240.888 > 0.000110198 > 1 > 20_R_25_18_22_21 > 20_R_25_18_22_21 > ZINC03419462-1181 $$$$ ZINC03419467 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.1624 -8.4900 4.0486 C 0 0 0 0 0 0 3.4921 -9.5660 4.8869 C 0 0 0 0 0 0 3.9691 -10.8921 4.8119 C 0 0 0 0 0 0 3.3670 -11.9107 5.5737 C 0 0 0 0 0 0 2.2844 -11.6061 6.4182 C 0 0 0 0 0 0 1.8046 -10.2856 6.4987 C 0 0 0 0 0 0 2.3961 -9.2573 5.7308 C 0 0 0 0 0 0 1.9645 -7.9823 5.8155 N 0 0 0 0 0 0 0.7351 -7.3716 5.8686 C 0 0 0 0 0 0 0.8008 -6.0594 5.7635 N 0 0 0 0 0 0 -0.4027 -5.4949 5.8072 C 0 0 0 0 0 0 -1.5803 -6.0990 5.9282 N 0 0 0 0 0 0 -1.4465 -7.4023 6.0236 C 0 0 0 0 0 0 -0.3480 -8.1234 6.0003 N 0 0 0 0 0 0 -2.6055 -8.0951 6.1619 N 0 0 0 0 0 0 -0.4368 -3.9941 5.6435 C 0 0 0 0 0 0 -0.2922 -3.6243 4.2832 O 0 0 0 0 0 0 -0.2009 -2.3381 3.9824 C 0 0 0 0 0 0 -0.2400 -1.4094 4.7907 O 0 0 0 0 0 0 -0.0357 -2.0988 2.4866 C 0 0 0 0 0 0 0.0743 -0.6085 2.1401 C 0 0 0 0 0 0 0.2839 -0.4285 0.3463 S 0 0 0 0 0 0 -0.9492 -0.9242 -0.2807 O 0 0 0 0 0 0 1.5761 -1.0387 0.0032 O 0 0 0 0 0 0 0.3935 1.3387 0.0850 C 0 0 0 0 0 0 -0.7822 2.0861 -0.1238 C 0 0 0 0 0 0 -0.6990 3.4838 -0.2878 C 0 0 0 0 0 0 0.5554 4.1256 -0.2335 C 0 0 0 0 0 0 1.7283 3.3740 -0.0146 C 0 0 0 0 0 0 1.6480 1.9762 0.1497 C 0 0 0 0 0 0 4.6439 -7.7528 4.6912 H 0 0 0 0 0 0 4.9229 -8.9121 3.3915 H 0 0 0 0 0 0 3.4272 -7.9818 3.4237 H 0 0 0 0 0 0 4.8010 -11.1367 4.1677 H 0 0 0 0 0 0 3.7362 -12.9242 5.5112 H 0 0 0 0 0 0 1.8202 -12.3831 7.0074 H 0 0 0 0 0 0 0.9766 -10.0690 7.1579 H 0 0 0 0 0 0 2.6758 -7.3064 5.6012 H 0 0 0 0 0 0 -2.5537 -9.0846 5.9857 H 0 0 0 0 0 0 -3.4518 -7.6072 5.9230 H 0 0 0 0 0 0 0.3671 -3.5578 6.2387 H 0 0 0 0 0 0 -1.3775 -3.6037 6.0352 H 0 0 0 0 0 0 -0.8840 -2.5401 1.9623 H 0 0 0 0 0 0 0.8546 -2.6260 2.1422 H 0 0 0 0 0 0 0.9311 -0.1483 2.6290 H 0 0 0 0 0 0 -0.8221 -0.0649 2.4331 H 0 0 0 0 0 0 -1.7369 1.5811 -0.1641 H 0 0 0 0 0 0 -1.5962 4.0624 -0.4564 H 0 0 0 0 0 0 0.6183 5.1973 -0.3614 H 0 0 0 0 0 0 2.6885 3.8686 0.0259 H 0 0 0 0 0 0 2.5390 1.3876 0.3171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03419467 > -262.696 > 8.28996e-05 > 1 > ZINC03419467-1182 $$$$ ZINC03422577 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.1543 -0.0439 2.4362 C 0 0 0 0 0 0 5.0207 -0.1398 1.0376 C 0 0 0 0 0 0 5.0374 1.0239 0.2445 C 0 0 0 0 0 0 5.1723 2.2902 0.8498 C 0 0 0 0 0 0 5.1799 3.4586 0.0602 C 0 0 0 0 0 0 5.2729 4.7251 0.6739 C 0 0 0 0 0 0 5.3784 4.8203 2.0747 C 0 0 0 0 0 0 5.3958 3.6555 2.8660 C 0 0 0 0 0 0 5.2885 2.3881 2.2588 C 0 0 0 0 0 0 5.2901 1.2184 3.0467 C 0 0 0 0 0 0 5.2054 6.2136 -0.2762 S 0 0 0 0 0 0 6.2627 5.9910 -1.7439 C 0 0 0 0 0 0 5.4801 5.3852 -2.9041 C 0 0 0 0 0 0 5.8348 4.3368 -3.4376 O 0 0 0 0 0 0 4.3683 6.0889 -3.2151 O 0 0 0 0 0 0 3.3988 5.5577 -4.1228 C 0 0 0 0 0 0 2.6186 4.3976 -3.4810 C 0 0 0 0 0 0 2.1481 3.5148 -4.1942 O 0 0 0 0 0 0 2.4597 4.4628 -2.1463 N 0 0 0 0 0 0 2.0193 3.4669 -1.2367 C 0 0 0 0 0 0 1.7802 3.8753 0.0942 C 0 0 0 0 0 0 1.4487 2.9278 1.0822 C 0 0 0 0 0 0 1.3526 1.5672 0.7376 C 0 0 0 0 0 0 1.5713 1.1472 -0.5867 C 0 0 0 0 0 0 1.9040 2.0949 -1.5744 C 0 0 0 0 0 0 1.0300 0.3531 2.0118 S 0 0 0 0 0 0 -0.3523 0.5003 2.4835 O 0 0 0 0 0 0 1.5540 -0.9475 1.5745 O 0 0 0 0 0 0 2.0347 0.8636 3.2829 N 0 0 0 0 0 0 5.1536 -0.9419 3.0381 H 0 0 0 0 0 0 4.9096 -1.1085 0.5708 H 0 0 0 0 0 0 4.9389 0.9391 -0.8287 H 0 0 0 0 0 0 5.0806 3.3714 -1.0104 H 0 0 0 0 0 0 5.4452 5.7904 2.5453 H 0 0 0 0 0 0 5.4810 3.7426 3.9394 H 0 0 0 0 0 0 5.3921 1.2847 4.1207 H 0 0 0 0 0 0 7.1159 5.3592 -1.4959 H 0 0 0 0 0 0 6.6508 6.9601 -2.0564 H 0 0 0 0 0 0 3.8713 5.2253 -5.0491 H 0 0 0 0 0 0 2.6955 6.3462 -4.3899 H 0 0 0 0 0 0 2.8050 5.3168 -1.7313 H 0 0 0 0 0 0 1.8781 4.9136 0.3773 H 0 0 0 0 0 0 1.2867 3.2304 2.1064 H 0 0 0 0 0 0 1.5062 0.0972 -0.8326 H 0 0 0 0 0 0 2.0979 1.7381 -2.5750 H 0 0 0 0 0 0 3.0038 0.7230 2.9964 H 0 0 0 0 0 0 1.8159 0.2988 4.0997 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03422577 > -33.0821 > 0.000106143 > 1 > ZINC03422577-1183 $$$$ ZINC03426314 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.5905 1.3015 -2.1470 C 0 0 0 0 0 0 0.9570 -0.1710 -2.0232 C 0 0 0 0 0 0 2.0008 -0.5745 -2.5267 O 0 0 0 0 0 0 0.0737 -0.9427 -1.3667 N 0 0 0 0 0 0 0.1364 -2.3366 -1.0873 C 0 0 0 0 0 0 -1.0726 -2.9878 -0.7672 C 0 0 0 0 0 0 -1.0879 -4.3623 -0.4637 C 0 0 0 0 0 0 0.1129 -5.1073 -0.4658 C 0 0 0 0 0 0 0.1737 -6.5461 -0.1599 C 0 0 0 0 0 0 1.3680 -7.1741 -0.1859 C 0 0 0 0 0 0 2.6313 -6.4755 -0.5024 C 0 0 0 0 0 0 3.7116 -7.0595 -0.5104 O 0 0 0 0 0 0 2.5279 -5.1416 -0.7782 O 0 0 0 0 0 0 1.3305 -4.4595 -0.7722 C 0 0 0 0 0 0 1.3391 -3.0834 -1.0767 C 0 0 0 0 0 0 -1.1270 -7.2682 0.1657 C 0 0 0 0 0 0 -0.9202 -8.6310 0.4862 O 0 0 0 0 0 0 -1.9785 -9.4362 0.6734 C 0 0 0 0 0 0 -3.1551 -9.0584 0.6618 O 0 0 0 0 0 0 -1.6040 -10.9132 0.9844 C 0 0 0 0 0 0 -0.5346 -11.3880 -0.0208 C 0 0 0 0 0 0 0.8453 -11.1925 0.2375 C 0 0 0 0 0 0 1.8194 -11.5974 -0.6953 C 0 0 0 0 0 0 1.4288 -12.2087 -1.9005 C 0 0 0 0 0 0 0.0635 -12.4140 -2.1710 C 0 0 0 0 0 0 -0.9103 -12.0054 -1.2389 C 0 0 0 0 0 0 -1.1154 -11.1266 2.4356 C 0 0 0 0 0 0 -0.7167 -10.0728 3.3008 C 0 0 0 0 0 0 -0.2706 -10.3442 4.6092 C 0 0 0 0 0 0 -0.2125 -11.6693 5.0768 C 0 0 0 0 0 0 -0.5997 -12.7251 4.2328 C 0 0 0 0 0 0 -1.0452 -12.4528 2.9254 C 0 0 0 0 0 0 -2.8043 -11.6503 0.8187 O 0 0 0 0 0 0 -0.3308 1.4211 -2.7167 H 0 0 0 0 0 0 0.4603 1.7498 -1.1621 H 0 0 0 0 0 0 1.3815 1.8457 -2.6644 H 0 0 0 0 0 0 -0.7699 -0.4751 -1.0772 H 0 0 0 0 0 0 -2.0044 -2.4407 -0.7603 H 0 0 0 0 0 0 -2.0350 -4.8261 -0.2331 H 0 0 0 0 0 0 1.4505 -8.2299 0.0239 H 0 0 0 0 0 0 2.2898 -2.6194 -1.2939 H 0 0 0 0 0 0 -1.6078 -6.7752 1.0118 H 0 0 0 0 0 0 -1.7977 -7.1888 -0.6916 H 0 0 0 0 0 0 1.1685 -10.7226 1.1551 H 0 0 0 0 0 0 2.8676 -11.4388 -0.4851 H 0 0 0 0 0 0 2.1760 -12.5211 -2.6158 H 0 0 0 0 0 0 -0.2390 -12.8854 -3.0949 H 0 0 0 0 0 0 -1.9539 -12.1693 -1.4671 H 0 0 0 0 0 0 -0.7358 -9.0406 2.9878 H 0 0 0 0 0 0 0.0309 -9.5332 5.2565 H 0 0 0 0 0 0 0.1313 -11.8766 6.0801 H 0 0 0 0 0 0 -0.5535 -13.7456 4.5850 H 0 0 0 0 0 0 -1.3345 -13.2724 2.2817 H 0 0 0 0 0 0 -3.4798 -11.1080 1.2027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 33 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03426314 > 27.5996 > 6.93921e-05 > 1 > ZINC03426314-1184 $$$$ ZINC03430600 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8085 0.0343 3.6025 C 0 0 0 0 0 0 1.3991 -0.2187 2.1611 C 0 0 0 0 0 0 2.3998 -0.2915 1.1688 C 0 0 0 0 0 0 2.0561 -0.5289 -0.1744 C 0 0 0 0 0 0 0.7065 -0.6907 -0.5337 C 0 0 0 0 0 0 -0.2982 -0.6190 0.4491 C 0 0 0 0 0 0 0.0377 -0.3933 1.8062 C 0 0 0 0 0 0 -0.9437 -0.2865 2.8295 N 0 0 0 0 0 0 -2.1840 -0.8033 2.8813 C 0 0 0 0 0 0 -2.6789 -1.5011 1.9972 O 0 0 0 0 0 0 -2.9993 -0.4841 4.1533 C 0 0 1 0 0 0 -2.8696 0.5742 4.3901 H 0 0 0 0 0 0 -4.5065 -0.7306 3.9667 C 0 0 0 0 0 0 -2.5621 -1.2985 5.2429 O 0 0 0 0 0 0 -1.4523 -0.9975 5.9502 C 0 0 0 0 0 0 -0.7531 -0.0070 5.7240 O 0 0 0 0 0 0 -1.1571 -1.9861 7.0271 C 0 0 0 0 0 0 -1.9650 -3.1337 7.2291 C 0 0 0 0 0 0 -1.6574 -4.0532 8.2530 C 0 0 0 0 0 0 -0.5383 -3.8307 9.0769 C 0 0 0 0 0 0 0.2708 -2.6949 8.8919 C 0 0 0 0 0 0 -0.0376 -1.7768 7.8677 C 0 0 0 0 0 0 -0.1521 -4.9734 10.4003 S 0 0 0 0 0 0 -1.2724 -5.9117 10.5581 O 0 0 0 0 0 0 1.2236 -5.4560 10.2242 O 0 0 0 0 0 0 -0.1425 -3.9584 11.7755 N 0 0 1 0 0 0 -1.4016 -3.3995 12.2574 C 0 0 0 0 0 0 -1.3398 -3.1684 13.7328 C 0 0 0 0 0 0 -2.0887 -2.4168 14.5951 C 0 0 0 0 0 0 -1.5375 -2.6195 15.8910 C 0 0 0 0 0 0 -0.4929 -3.4839 15.7260 C 0 0 0 0 0 0 -0.3593 -3.8298 14.4169 O 0 0 0 0 0 0 1.5012 -0.7981 4.2361 H 0 0 0 0 0 0 2.8892 0.1417 3.6970 H 0 0 0 0 0 0 1.3493 0.9488 3.9786 H 0 0 0 0 0 0 3.4402 -0.1670 1.4319 H 0 0 0 0 0 0 2.8272 -0.5849 -0.9293 H 0 0 0 0 0 0 0.4379 -0.8684 -1.5648 H 0 0 0 0 0 0 -1.3254 -0.7343 0.1369 H 0 0 0 0 0 0 -0.6371 0.1608 3.6835 H 0 0 0 0 0 0 -5.0640 -0.4463 4.8587 H 0 0 0 0 0 0 -4.8984 -0.1508 3.1302 H 0 0 0 0 0 0 -4.7135 -1.7824 3.7646 H 0 0 0 0 0 0 -2.8246 -3.3252 6.6020 H 0 0 0 0 0 0 -2.2713 -4.9291 8.4082 H 0 0 0 0 0 0 1.1236 -2.5418 9.5380 H 0 0 0 0 0 0 0.5927 -0.9088 7.7303 H 0 0 0 0 0 0 0.3791 -4.3851 12.5409 H 0 0 0 0 0 0 -1.6112 -2.4698 11.7282 H 0 0 0 0 0 0 -2.2206 -4.0863 12.0398 H 0 0 0 0 0 0 -2.9317 -1.7967 14.3266 H 0 0 0 0 0 0 -1.8643 -2.1897 16.8270 H 0 0 0 0 0 0 0.2231 -3.9347 16.3988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 M END > ZINC03430600 > 11_R_14_9_13_12 > -30.7873 > 8.95635e-05 > 1 > 11_R_14_9_13_12 > 26_R_23_27_48 > 11_R_14_9_13_12 > 26_R_23_27_48 > ZINC03430600-1185 $$$$ ZINC03431123 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.6940 -0.6664 2.7692 C 0 0 0 0 0 0 1.6155 0.2066 2.1615 C 0 0 0 0 0 0 0.2826 0.0977 2.6036 C 0 0 0 0 0 0 -0.7180 0.9085 2.0348 C 0 0 0 0 0 0 -0.4071 1.8356 1.0199 C 0 0 0 0 0 0 0.9359 1.9388 0.5777 C 0 0 0 0 0 0 1.9378 1.1282 1.1460 C 0 0 0 0 0 0 -1.4490 2.5865 0.5221 O 0 0 0 0 0 0 -1.1615 3.5326 -0.5051 C 0 0 0 0 0 0 -2.4454 4.2101 -0.8668 C 0 0 0 0 0 0 -3.6073 3.9090 -0.2721 N 0 0 0 0 0 0 -3.7599 3.2278 0.4530 H 0 0 0 0 0 0 -4.4835 4.7192 -0.8703 C 0 0 0 0 0 0 -3.9150 5.4966 -1.7961 N 0 0 0 0 0 0 -2.5717 5.1614 -1.7944 N 0 0 0 0 0 0 -6.1841 4.7058 -0.4290 S 0 0 0 0 0 0 -6.7915 5.9549 -1.6176 C 0 0 0 0 0 0 -8.2932 6.2342 -1.5465 C 0 0 0 0 0 0 -8.8096 6.9354 -2.4131 O 0 0 0 0 0 0 -8.9612 5.6740 -0.5228 N 0 0 0 0 0 0 -10.3403 5.7426 -0.1886 C 0 0 0 0 0 0 -11.2138 6.7493 -0.6646 C 0 0 0 0 0 0 -12.5676 6.7604 -0.2750 C 0 0 0 0 0 0 -13.0723 5.7657 0.5930 C 0 0 0 0 0 0 -12.1934 4.7805 1.0891 C 0 0 0 0 0 0 -10.8395 4.7682 0.7009 C 0 0 0 0 0 0 -14.5090 5.7689 1.0255 C 0 0 0 0 0 0 -14.8623 5.3461 2.1196 O 0 0 0 0 0 0 -15.3890 6.1864 0.1250 N 0 0 0 0 0 0 2.7869 -1.5958 2.2070 H 0 0 0 0 0 0 3.6592 -0.1591 2.7569 H 0 0 0 0 0 0 2.4585 -0.9133 3.8049 H 0 0 0 0 0 0 0.0207 -0.6072 3.3795 H 0 0 0 0 0 0 -1.7364 0.8169 2.3821 H 0 0 0 0 0 0 1.2299 2.6305 -0.1967 H 0 0 0 0 0 0 2.9566 1.2176 0.7970 H 0 0 0 0 0 0 -0.4503 4.2850 -0.1608 H 0 0 0 0 0 0 -0.7595 3.0415 -1.3926 H 0 0 0 0 0 0 -6.2640 6.8950 -1.4530 H 0 0 0 0 0 0 -6.5525 5.6294 -2.6309 H 0 0 0 0 0 0 -8.3882 5.0750 0.0536 H 0 0 0 0 0 0 -10.8642 7.5330 -1.3201 H 0 0 0 0 0 0 -13.2072 7.5508 -0.6386 H 0 0 0 0 0 0 -12.5637 4.0283 1.7719 H 0 0 0 0 0 0 -10.1909 3.9983 1.0927 H 0 0 0 0 0 0 -15.0729 6.4630 -0.7889 H 0 0 0 0 0 0 -16.3637 6.1701 0.3750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03431123 > -46.2484 > 0.00016841 > 1 > ZINC03431123-1186 $$$$ ZINC03432515 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.4789 1.5137 5.8712 C 0 0 0 0 0 0 -1.0681 1.8610 4.6271 O 0 0 0 0 0 0 -0.6308 3.0019 3.9866 C 0 0 0 0 0 0 0.4467 3.7973 4.4546 C 0 0 0 0 0 0 0.8353 4.9595 3.7605 C 0 0 0 0 0 0 0.1532 5.3472 2.5934 C 0 0 0 0 0 0 -0.9149 4.5650 2.1180 C 0 0 0 0 0 0 -1.3014 3.3940 2.8026 C 0 0 0 0 0 0 -2.4087 2.6075 2.2706 C 0 0 0 0 0 0 -3.6708 3.0500 2.2953 N 0 0 0 0 0 0 -4.4276 2.0685 1.7004 N 0 0 0 0 0 0 -3.5628 1.1164 1.3499 C 0 0 0 0 0 0 -2.2856 1.4027 1.6699 N 0 0 0 0 0 0 -1.0812 0.6267 1.4080 C 0 0 0 0 0 0 -0.9117 -0.5428 2.3584 C 0 0 0 0 0 0 0.1597 -0.7324 3.1430 C 0 0 0 0 0 0 -4.0081 -0.3792 0.5234 S 0 0 0 0 0 0 -5.8243 -0.1697 0.4983 C 0 0 0 0 0 0 -6.5966 -1.3290 -0.1328 C 0 0 0 0 0 0 -7.8128 -1.2267 -0.2728 O 0 0 0 0 0 0 -5.8744 -2.3990 -0.5088 N 0 0 0 0 0 0 -6.2917 -3.6139 -1.1156 C 0 0 0 0 0 0 -7.6268 -4.0835 -1.0959 C 0 0 0 0 0 0 -7.9602 -5.3084 -1.7068 C 0 0 0 0 0 0 -6.9680 -6.0827 -2.3498 C 0 0 0 0 0 0 -5.6334 -5.6268 -2.3434 C 0 0 0 0 0 0 -5.2982 -4.4026 -1.7328 C 0 0 0 0 0 0 -7.3046 -7.3942 -2.9962 C 0 0 0 0 0 0 -6.5028 -8.3186 -3.0531 O 0 0 0 0 0 0 -8.4969 -7.4723 -3.5722 N 0 0 0 0 0 0 0.5818 1.2858 5.7594 H 0 0 0 0 0 0 -0.6049 2.3073 6.6090 H 0 0 0 0 0 0 -0.9671 0.6206 6.2611 H 0 0 0 0 0 0 0.9920 3.5401 5.3494 H 0 0 0 0 0 0 1.6549 5.5591 4.1297 H 0 0 0 0 0 0 0.4452 6.2440 2.0658 H 0 0 0 0 0 0 -1.4468 4.8621 1.2253 H 0 0 0 0 0 0 -0.2118 1.2832 1.4582 H 0 0 0 0 0 0 -1.1257 0.2507 0.3854 H 0 0 0 0 0 0 -1.7183 -1.2622 2.3872 H 0 0 0 0 0 0 0.2239 -1.5884 3.7989 H 0 0 0 0 0 0 0.9857 -0.0358 3.1451 H 0 0 0 0 0 0 -6.1853 -0.0393 1.5191 H 0 0 0 0 0 0 -6.0730 0.7417 -0.0466 H 0 0 0 0 0 0 -4.8804 -2.2819 -0.3753 H 0 0 0 0 0 0 -8.4115 -3.5271 -0.6054 H 0 0 0 0 0 0 -8.9830 -5.6514 -1.6606 H 0 0 0 0 0 0 -4.8625 -6.2224 -2.8125 H 0 0 0 0 0 0 -4.2686 -4.0761 -1.7480 H 0 0 0 0 0 0 -9.1057 -6.6717 -3.5670 H 0 0 0 0 0 0 -8.7388 -8.3290 -4.0416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03432515 > -14.0486 > 0.000130989 > 1 > ZINC03432515-1187 $$$$ ZINC03433125 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.7440 0.1221 -0.7162 C 0 0 0 0 0 0 3.2328 1.1481 0.3198 C 0 0 0 0 0 0 4.7484 1.3611 0.1843 C 0 0 0 0 0 0 2.4810 2.4913 0.2169 C 0 0 0 0 0 0 0.9985 2.4168 0.6342 C 0 0 0 0 0 0 0.3711 3.7425 0.6131 N 0 0 0 0 0 0 -0.4176 4.1355 -0.4222 C 0 0 0 0 0 0 -0.6659 3.4280 -1.3987 O 0 0 0 0 0 0 -0.9800 5.5292 -0.3121 C 0 0 0 0 0 0 -1.8018 6.0321 -1.3465 C 0 0 0 0 0 0 -2.3172 7.3375 -1.2790 C 0 0 0 0 0 0 -2.0056 8.1503 -0.1773 C 0 0 0 0 0 0 -1.1888 7.6580 0.8583 C 0 0 0 0 0 0 -0.6706 6.3351 0.8201 C 0 0 0 0 0 0 0.2063 5.7230 1.8704 C 0 0 0 0 0 0 0.6662 4.5182 1.7172 N 0 0 0 0 0 0 0.5805 6.4590 3.1217 C 0 0 0 0 0 0 0.0123 7.4577 3.5606 O 0 0 0 0 0 0 1.6150 5.8579 3.7373 O 0 0 0 0 0 0 2.1324 6.3586 4.9652 C 0 0 0 0 0 0 3.2810 5.4552 5.4308 C 0 0 0 0 0 0 3.8896 5.7344 6.4611 O 0 0 0 0 0 0 3.5339 4.3842 4.6562 N 0 0 0 0 0 0 4.5086 3.3599 4.7735 C 0 0 0 0 0 0 5.6101 3.4110 5.6602 C 0 0 0 0 0 0 6.5438 2.3560 5.6939 C 0 0 0 0 0 0 6.3893 1.2330 4.8489 C 0 0 0 0 0 0 5.3015 1.1951 3.9524 C 0 0 0 0 0 0 4.3679 2.2481 3.9177 C 0 0 0 0 0 0 7.3837 0.1094 4.8590 C 0 0 0 0 0 0 7.6292 -0.5522 3.8578 O 0 0 0 0 0 0 7.9290 -0.1789 6.0333 N 0 0 0 0 0 0 2.8600 0.4974 -1.7337 H 0 0 0 0 0 0 3.3085 -0.8082 -0.6427 H 0 0 0 0 0 0 1.6940 -0.1321 -0.5740 H 0 0 0 0 0 0 3.0544 0.7310 1.3120 H 0 0 0 0 0 0 5.1241 2.0528 0.9391 H 0 0 0 0 0 0 5.2922 0.4237 0.3089 H 0 0 0 0 0 0 5.0083 1.7668 -0.7941 H 0 0 0 0 0 0 2.9824 3.2234 0.8515 H 0 0 0 0 0 0 2.5555 2.8785 -0.8006 H 0 0 0 0 0 0 0.4578 1.7170 -0.0047 H 0 0 0 0 0 0 0.9194 2.0052 1.6415 H 0 0 0 0 0 0 -2.0348 5.4131 -2.2023 H 0 0 0 0 0 0 -2.9437 7.7153 -2.0747 H 0 0 0 0 0 0 -2.3923 9.1581 -0.1253 H 0 0 0 0 0 0 -0.9806 8.3394 1.6662 H 0 0 0 0 0 0 2.5041 7.3768 4.8389 H 0 0 0 0 0 0 1.3567 6.3746 5.7327 H 0 0 0 0 0 0 2.8976 4.3078 3.8751 H 0 0 0 0 0 0 5.7698 4.2552 6.3140 H 0 0 0 0 0 0 7.3880 2.4295 6.3631 H 0 0 0 0 0 0 5.1855 0.3519 3.2853 H 0 0 0 0 0 0 3.5430 2.1924 3.2227 H 0 0 0 0 0 0 7.6567 0.3393 6.8510 H 0 0 0 0 0 0 8.5764 -0.9484 6.0757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03433125 > 20.1191 > 6.56696e-05 > 1 > ZINC03433125-1188 $$$$ ZINC03433760 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.8713 0.8458 -1.5316 C 0 0 0 0 0 0 -0.5393 0.7599 -0.8044 C 0 0 0 0 0 0 0.3747 1.8295 -0.9155 C 0 0 0 0 0 0 1.6170 1.7770 -0.2566 C 0 0 0 0 0 0 1.9503 0.6532 0.5206 C 0 0 0 0 0 0 1.0428 -0.4162 0.6366 C 0 0 0 0 0 0 -0.2033 -0.3774 -0.0284 C 0 0 0 0 0 0 -1.0947 -1.3821 0.0928 N 0 0 0 0 0 0 -1.0243 -2.7539 0.0762 C 0 0 0 0 0 0 -2.2068 -3.3334 0.0335 N 0 0 0 0 0 0 -2.1120 -4.6596 0.0098 C 0 0 0 0 0 0 -1.0057 -5.3961 0.0322 N 0 0 0 0 0 0 0.0722 -4.6461 0.0674 C 0 0 0 0 0 0 0.1661 -3.3354 0.1032 N 0 0 0 0 0 0 1.2485 -5.3239 0.0841 N 0 0 0 0 0 0 -3.4136 -5.4144 -0.1017 C 0 0 0 0 0 0 -3.8927 -5.4008 -1.4313 O 0 0 0 0 0 0 -5.0755 -5.9507 -1.6888 C 0 0 0 0 0 0 -5.7795 -6.5010 -0.8400 O 0 0 0 0 0 0 -5.4487 -5.8452 -3.1032 C 0 0 0 0 0 0 -6.6471 -6.1330 -3.7285 C 0 0 0 0 0 0 -6.4435 -5.8616 -5.1230 C 0 0 0 0 0 0 -7.2079 -5.9275 -6.3125 C 0 0 0 0 0 0 -6.6463 -5.5650 -7.5575 C 0 0 0 0 0 0 -5.3073 -5.1273 -7.6399 C 0 0 0 0 0 0 -4.5247 -5.0499 -6.4715 C 0 0 0 0 0 0 -5.1054 -5.4152 -5.2468 C 0 0 0 0 0 0 -4.5079 -5.4083 -4.0085 O 0 0 0 0 0 0 -7.9018 -6.6196 -3.0767 C 0 0 0 0 0 0 -8.4631 -5.6015 -2.2675 O 0 0 0 0 0 0 -9.6038 -6.0384 -1.5496 C 0 0 0 0 0 0 -2.6932 0.8779 -0.8163 H 0 0 0 0 0 0 -1.9299 1.7396 -2.1528 H 0 0 0 0 0 0 -2.0068 -0.0203 -2.1804 H 0 0 0 0 0 0 0.1282 2.6978 -1.5087 H 0 0 0 0 0 0 2.3130 2.5986 -0.3464 H 0 0 0 0 0 0 2.9012 0.6086 1.0305 H 0 0 0 0 0 0 1.3126 -1.2684 1.2429 H 0 0 0 0 0 0 -2.0454 -1.0877 -0.0426 H 0 0 0 0 0 0 1.2162 -6.3120 0.2674 H 0 0 0 0 0 0 2.0794 -4.8020 0.3066 H 0 0 0 0 0 0 -3.2708 -6.4438 0.2308 H 0 0 0 0 0 0 -4.1452 -4.9560 0.5656 H 0 0 0 0 0 0 -8.2349 -6.2552 -6.2622 H 0 0 0 0 0 0 -7.2474 -5.6209 -8.4552 H 0 0 0 0 0 0 -4.8843 -4.8505 -8.5961 H 0 0 0 0 0 0 -3.4986 -4.7172 -6.5040 H 0 0 0 0 0 0 -8.6293 -6.9231 -3.8309 H 0 0 0 0 0 0 -7.6917 -7.5053 -2.4748 H 0 0 0 0 0 0 -9.9988 -5.2150 -0.9547 H 0 0 0 0 0 0 -10.3919 -6.3746 -2.2246 H 0 0 0 0 0 0 -9.3524 -6.8530 -0.8690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03433760 > -227.419 > 6.93303e-05 > 1 > ZINC03433760-1189 $$$$ ZINC03435904 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.5778 4.5761 0.5246 C 0 0 0 0 0 0 8.4452 3.8082 0.8568 C 0 0 0 0 0 0 8.1271 2.6607 0.1048 C 0 0 0 0 0 0 8.9394 2.2769 -0.9841 C 0 0 0 0 0 0 10.0745 3.0476 -1.3113 C 0 0 0 0 0 0 10.3920 4.1956 -0.5596 C 0 0 0 0 0 0 8.6008 1.0325 -1.7945 C 0 0 0 0 0 0 7.2195 0.9391 -2.2275 N 0 0 0 0 0 0 6.2581 0.1030 -1.6514 C 0 0 0 0 0 0 4.9559 0.1300 -2.0637 C 0 0 0 0 0 0 4.5180 1.0569 -3.1174 C 0 0 0 0 0 0 3.3707 1.1897 -3.5396 O 0 0 0 0 0 0 5.5194 1.8608 -3.6374 N 0 0 0 0 0 0 5.2598 2.5081 -4.3636 H 0 0 0 0 0 0 6.8457 1.8510 -3.2459 C 0 0 0 0 0 0 7.6340 2.6128 -3.8018 O 0 0 0 0 0 0 3.9914 -0.6951 -1.4648 N 0 0 0 0 0 0 3.4028 -0.1538 -0.2193 C 0 0 0 0 0 0 1.8877 -0.2396 -0.0593 C 0 0 0 0 0 0 1.3336 -0.6609 1.1689 C 0 0 0 0 0 0 -0.0632 -0.7498 1.3245 C 0 0 0 0 0 0 -0.9147 -0.4100 0.2562 C 0 0 0 0 0 0 -0.3683 0.0233 -0.9666 C 0 0 0 0 0 0 1.0280 0.1121 -1.1230 C 0 0 0 0 0 0 3.6566 -1.8446 -2.1125 C 0 0 0 0 0 0 4.0927 -2.1051 -3.2362 O 0 0 0 0 0 0 2.8679 -2.7963 -1.3424 C 0 0 0 0 0 0 2.2642 -3.8380 -1.9436 C 0 0 0 0 0 0 1.4696 -4.8478 -1.3258 C 0 0 0 0 0 0 0.8014 -5.9328 -1.8215 C 0 0 0 0 0 0 0.1790 -6.5672 -0.7104 C 0 0 0 0 0 0 0.5134 -5.8217 0.3839 C 0 0 0 0 0 0 1.3011 -4.7717 0.0260 O 0 0 0 0 0 0 6.6497 -0.7618 -0.6314 N 0 0 0 0 0 0 9.8210 5.4581 1.0992 H 0 0 0 0 0 0 7.8198 4.1005 1.6877 H 0 0 0 0 0 0 7.2574 2.0755 0.3659 H 0 0 0 0 0 0 10.6999 2.7678 -2.1468 H 0 0 0 0 0 0 11.2587 4.7866 -0.8180 H 0 0 0 0 0 0 8.8448 0.1398 -1.2243 H 0 0 0 0 0 0 9.2064 0.9737 -2.7018 H 0 0 0 0 0 0 3.6671 0.8994 -0.1076 H 0 0 0 0 0 0 3.8808 -0.6626 0.6187 H 0 0 0 0 0 0 1.9743 -0.9260 1.9974 H 0 0 0 0 0 0 -0.4827 -1.0802 2.2637 H 0 0 0 0 0 0 -1.9863 -0.4798 0.3744 H 0 0 0 0 0 0 -1.0195 0.2872 -1.7874 H 0 0 0 0 0 0 1.4308 0.4462 -2.0681 H 0 0 0 0 0 0 2.7605 -2.6948 -0.2743 H 0 0 0 0 0 0 2.3734 -3.9471 -3.0142 H 0 0 0 0 0 0 0.7639 -6.2310 -2.8591 H 0 0 0 0 0 0 -0.4368 -7.4548 -0.7118 H 0 0 0 0 0 0 0.2886 -5.8909 1.4384 H 0 0 0 0 0 0 6.0612 -1.5480 -0.3934 H 0 0 0 0 0 0 7.6278 -0.8997 -0.4242 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03435904 > -13.772 > 8.81418e-05 > 1 > ZINC03435904-1190 $$$$ ZINC03437507 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.4606 4.7162 -3.4781 C 0 0 0 0 0 0 -3.2801 4.1121 -4.2625 C 0 0 1 0 0 0 -3.6477 3.2758 -4.8573 H 0 0 0 0 0 0 -2.7359 5.1084 -5.3012 C 0 0 0 0 0 0 -3.5223 5.7649 -5.9815 O 0 0 0 0 0 0 -1.3982 5.2037 -5.3944 N 0 0 0 0 0 0 -0.5989 6.0174 -6.2407 C 0 0 0 0 0 0 -1.0668 6.5894 -7.4476 C 0 0 0 0 0 0 -0.2080 7.3715 -8.2449 C 0 0 0 0 0 0 1.1299 7.5976 -7.8491 C 0 0 0 0 0 0 1.6020 7.0024 -6.6607 C 0 0 0 0 0 0 0.7449 6.2197 -5.8629 C 0 0 0 0 0 0 2.0607 8.4193 -8.6917 C 0 0 0 0 0 0 3.2664 8.2063 -8.7293 O 0 0 0 0 0 0 1.5153 9.4414 -9.3377 N 0 0 0 0 0 0 -1.9926 3.4864 -3.1158 S 0 0 0 0 0 0 -2.7439 1.9916 -2.5439 C 0 0 0 0 0 0 -3.7842 1.3951 -3.1256 N 0 0 0 0 0 0 -4.0514 0.2879 -2.3578 N 0 0 0 0 0 0 -3.1422 0.2885 -1.3787 C 0 0 0 0 0 0 -2.2957 1.3417 -1.4501 N 0 0 0 0 0 0 -1.2032 1.7142 -0.5613 C 0 0 0 0 0 0 0.1606 1.4008 -1.1472 C 0 0 0 0 0 0 1.1081 2.3190 -1.3899 C 0 0 0 0 0 0 -3.1246 -0.7494 -0.3509 C 0 0 0 0 0 0 -1.9535 -1.4947 -0.0911 C 0 0 0 0 0 0 -1.9527 -2.4903 0.9067 C 0 0 0 0 0 0 -3.1226 -2.7495 1.6453 C 0 0 0 0 0 0 -4.2954 -2.0164 1.3843 C 0 0 0 0 0 0 -4.2972 -1.0205 0.3870 C 0 0 0 0 0 0 -3.1197 -3.7043 2.6036 F 0 0 0 0 0 0 -5.2511 5.0559 -4.1488 H 0 0 0 0 0 0 -4.9078 3.9860 -2.8043 H 0 0 0 0 0 0 -4.1425 5.5723 -2.8827 H 0 0 0 0 0 0 -0.9079 4.6494 -4.7075 H 0 0 0 0 0 0 -2.0787 6.4298 -7.7894 H 0 0 0 0 0 0 -0.5858 7.7804 -9.1700 H 0 0 0 0 0 0 2.6302 7.1499 -6.3607 H 0 0 0 0 0 0 1.1324 5.7801 -4.9554 H 0 0 0 0 0 0 0.5331 9.6304 -9.2322 H 0 0 0 0 0 0 2.1202 10.0296 -9.8862 H 0 0 0 0 0 0 -1.3146 1.1980 0.3922 H 0 0 0 0 0 0 -1.2845 2.7797 -0.3414 H 0 0 0 0 0 0 0.3664 0.3654 -1.3776 H 0 0 0 0 0 0 0.9467 3.3661 -1.1766 H 0 0 0 0 0 0 2.0634 2.0360 -1.8085 H 0 0 0 0 0 0 -1.0565 -1.3131 -0.6629 H 0 0 0 0 0 0 -1.0586 -3.0623 1.1064 H 0 0 0 0 0 0 -5.1927 -2.2233 1.9488 H 0 0 0 0 0 0 -5.2009 -0.4635 0.1830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03437507 > 2_S_16_4_1_3 > -20.4735 > 0.000183331 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03437507-1191 $$$$ ZINC03437510 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.1993 -4.5243 -2.1857 C 0 0 0 0 0 0 2.2187 -4.4294 -1.0013 C 0 0 2 0 0 0 1.3544 -5.0571 -1.2199 H 0 0 0 0 0 0 1.6421 -3.0092 -0.8689 C 0 0 0 0 0 0 1.2685 -2.4132 -1.8770 O 0 0 0 0 0 0 1.5605 -2.5090 0.3763 N 0 0 0 0 0 0 1.0774 -1.2495 0.8219 C 0 0 0 0 0 0 0.9739 -0.1107 -0.0117 C 0 0 0 0 0 0 0.5074 1.1117 0.5101 C 0 0 0 0 0 0 0.1305 1.2178 1.8650 C 0 0 0 0 0 0 0.2576 0.0874 2.7034 C 0 0 0 0 0 0 0.7286 -1.1348 2.1842 C 0 0 0 0 0 0 -0.3541 2.5317 2.4028 C 0 0 0 0 0 0 0.0582 3.6041 1.9789 O 0 0 0 0 0 0 -1.3109 2.4686 3.3194 N 0 0 0 0 0 0 3.0006 -5.0473 0.5369 S 0 0 0 0 0 0 3.0366 -6.7739 0.1788 C 0 0 0 0 0 0 2.0542 -7.4283 -0.4383 N 0 0 0 0 0 0 2.4790 -8.7329 -0.5189 N 0 0 0 0 0 0 3.6773 -8.7693 0.0724 C 0 0 0 0 0 0 4.0779 -7.5580 0.5216 N 0 0 0 0 0 0 5.3231 -7.1786 1.1749 C 0 0 0 0 0 0 5.1805 -7.0507 2.6791 C 0 0 0 0 0 0 5.9151 -7.7312 3.5721 C 0 0 0 0 0 0 4.4438 -10.0069 0.1789 C 0 0 0 0 0 0 4.8833 -10.4766 1.4356 C 0 0 0 0 0 0 5.6270 -11.6704 1.5261 C 0 0 0 0 0 0 5.9293 -12.4023 0.3622 C 0 0 0 0 0 0 5.4847 -11.9438 -0.8922 C 0 0 0 0 0 0 4.7412 -10.7498 -0.9838 C 0 0 0 0 0 0 6.6448 -13.5470 0.4503 F 0 0 0 0 0 0 4.0877 -3.9164 -2.0129 H 0 0 0 0 0 0 3.5207 -5.5514 -2.3562 H 0 0 0 0 0 0 2.7387 -4.1786 -3.1124 H 0 0 0 0 0 0 1.8657 -3.1536 1.0904 H 0 0 0 0 0 0 1.2578 -0.1460 -1.0531 H 0 0 0 0 0 0 0.4380 1.9763 -0.1355 H 0 0 0 0 0 0 0.0107 0.1533 3.7526 H 0 0 0 0 0 0 0.8183 -1.9852 2.8443 H 0 0 0 0 0 0 -1.6837 1.5752 3.5906 H 0 0 0 0 0 0 -1.6808 3.3360 3.6713 H 0 0 0 0 0 0 6.0985 -7.9029 0.9228 H 0 0 0 0 0 0 5.6545 -6.2228 0.7673 H 0 0 0 0 0 0 4.4340 -6.3532 3.0339 H 0 0 0 0 0 0 5.7673 -7.5930 4.6337 H 0 0 0 0 0 0 6.6750 -8.4342 3.2612 H 0 0 0 0 0 0 4.6407 -9.9268 2.3327 H 0 0 0 0 0 0 5.9633 -12.0322 2.4865 H 0 0 0 0 0 0 5.7131 -12.5126 -1.7816 H 0 0 0 0 0 0 4.3941 -10.4025 -1.9468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03437510 > 2_R_16_4_1_3 > -20.0428 > 0.000116662 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03437510-1192 $$$$ ZINC03438737 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.4984 7.0464 10.3195 C 0 0 0 0 0 0 -5.7865 5.6781 9.6898 C 0 0 0 0 0 0 -4.9772 5.4360 8.4077 C 0 0 0 0 0 0 -5.2684 4.0666 7.7813 C 0 0 0 0 0 0 -4.4889 3.9161 6.6082 O 0 0 0 0 0 0 -4.5841 2.7804 5.8920 C 0 0 0 0 0 0 -5.3241 1.8436 6.1982 O 0 0 0 0 0 0 -3.7017 2.7733 4.6888 C 0 0 0 0 0 0 -3.6946 1.6430 3.8418 C 0 0 0 0 0 0 -2.8717 1.6057 2.6995 C 0 0 0 0 0 0 -2.0336 2.6946 2.3819 C 0 0 0 0 0 0 -2.0440 3.8332 3.2221 C 0 0 0 0 0 0 -2.8675 3.8693 4.3646 C 0 0 0 0 0 0 -1.2445 2.5827 1.2050 N 0 0 0 0 0 0 -0.2009 3.3199 0.7855 C 0 0 0 0 0 0 0.2721 4.2734 1.3981 O 0 0 0 0 0 0 0.4249 2.9182 -0.5506 C 0 0 0 0 0 0 -0.1234 1.3003 -1.2004 S 0 0 0 0 0 0 0.8288 1.2695 -2.6847 C 0 0 0 0 0 0 1.6228 2.2439 -3.1320 N 0 0 0 0 0 0 2.1573 1.7812 -4.3297 N 0 0 0 0 0 0 1.6630 0.5497 -4.5266 C 0 0 0 0 0 0 0.8279 0.2248 -3.5221 N 0 0 0 0 0 0 0.0780 -0.9649 -3.3704 N 0 0 0 0 0 0 1.9936 -0.2650 -5.6947 C 0 0 0 0 0 0 1.9672 0.3281 -6.9765 C 0 0 0 0 0 0 2.2765 -0.4308 -8.1224 C 0 0 0 0 0 0 2.6184 -1.7903 -7.9928 C 0 0 0 0 0 0 2.6546 -2.3864 -6.7174 C 0 0 0 0 0 0 2.3465 -1.6291 -5.5702 C 0 0 0 0 0 0 2.4057 -2.2244 -4.3537 F 0 0 0 0 0 0 -4.4463 7.1447 10.5890 H 0 0 0 0 0 0 -5.7458 7.8578 9.6342 H 0 0 0 0 0 0 -6.0866 7.1891 11.2267 H 0 0 0 0 0 0 -6.8523 5.6007 9.4698 H 0 0 0 0 0 0 -5.5650 4.8944 10.4157 H 0 0 0 0 0 0 -3.9115 5.5116 8.6275 H 0 0 0 0 0 0 -5.1995 6.2186 7.6810 H 0 0 0 0 0 0 -6.3276 3.9812 7.5336 H 0 0 0 0 0 0 -5.0301 3.2693 8.4870 H 0 0 0 0 0 0 -4.3252 0.7942 4.0678 H 0 0 0 0 0 0 -2.8893 0.7262 2.0725 H 0 0 0 0 0 0 -1.4334 4.6980 3.0108 H 0 0 0 0 0 0 -2.8483 4.7533 4.9855 H 0 0 0 0 0 0 -1.4563 1.8043 0.5983 H 0 0 0 0 0 0 1.5089 2.9057 -0.4304 H 0 0 0 0 0 0 0.1946 3.6967 -1.2787 H 0 0 0 0 0 0 0.7360 -1.7322 -3.4297 H 0 0 0 0 0 0 -0.2922 -0.9568 -2.4297 H 0 0 0 0 0 0 1.7087 1.3731 -7.0774 H 0 0 0 0 0 0 2.2534 0.0316 -9.0994 H 0 0 0 0 0 0 2.8579 -2.3745 -8.8699 H 0 0 0 0 0 0 2.9241 -3.4271 -6.6134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03438737 > 21.347 > 8.98914e-05 > 1 > ZINC03438737-1193 $$$$ ZINC03438910 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.8268 -4.4316 0.0483 C 0 0 0 0 0 0 0.4973 -2.9631 -0.1305 C 0 0 0 0 0 0 1.5045 -2.0566 -0.5124 C 0 0 0 0 0 0 1.2060 -0.6905 -0.6701 C 0 0 0 0 0 0 -0.1094 -0.2138 -0.4499 C 0 0 0 0 0 0 -1.1194 -1.1268 -0.0746 C 0 0 0 0 0 0 -0.8137 -2.4987 0.0932 C 0 0 0 0 0 0 -2.4028 -0.5604 0.1332 N 0 0 0 0 0 0 -3.6026 -1.1527 0.2354 C 0 0 0 0 0 0 -3.8040 -2.3663 0.2156 O 0 0 0 0 0 0 -4.8367 -0.2594 0.4184 C 0 0 1 0 0 0 -4.8150 0.1124 1.4447 H 0 0 0 0 0 0 -4.7817 0.8551 -0.5780 C 0 0 0 0 0 0 -4.6640 0.6303 -1.9751 C 0 0 0 0 0 0 -4.6406 1.6999 -2.8894 C 0 0 0 0 0 0 -4.7409 3.0227 -2.4277 C 0 0 0 0 0 0 -4.8616 3.2705 -1.0503 C 0 0 0 0 0 0 -4.8829 2.1973 -0.1401 C 0 0 0 0 0 0 -7.2944 -0.5280 0.7545 C 0 0 0 0 0 0 -8.4457 -1.4488 0.4050 C 0 0 0 0 0 0 -9.1639 -1.2573 -0.7976 C 0 0 0 0 0 0 -10.2156 -2.1321 -1.1382 C 0 0 0 0 0 0 -10.5465 -3.1969 -0.2794 C 0 0 0 0 0 0 -9.8456 -3.3859 0.9273 C 0 0 0 0 0 0 -8.7937 -2.5118 1.2699 C 0 0 0 0 0 0 -11.8696 -4.3117 -0.7381 S 0 0 0 0 0 0 -11.5371 -4.9406 -2.0214 O 0 0 0 0 0 0 -12.2290 -5.1069 0.4421 O 0 0 0 0 0 0 -13.1725 -3.2603 -1.0227 N 0 0 0 0 0 0 -0.4848 1.1097 -0.5783 O 0 0 0 0 0 0 0.5013 2.0468 -0.9907 C 0 0 0 0 0 0 1.1219 -4.6295 1.0791 H 0 0 0 0 0 0 -0.0335 -5.0581 -0.1892 H 0 0 0 0 0 0 1.6474 -4.7303 -0.6051 H 0 0 0 0 0 0 2.5141 -2.4041 -0.6820 H 0 0 0 0 0 0 2.0090 -0.0299 -0.9592 H 0 0 0 0 0 0 -1.5627 -3.2124 0.3991 H 0 0 0 0 0 0 -2.3845 0.4513 0.0864 H 0 0 0 0 0 0 -4.5672 -0.3703 -2.3751 H 0 0 0 0 0 0 -4.5368 1.5096 -3.9495 H 0 0 0 0 0 0 -4.7180 3.8465 -3.1286 H 0 0 0 0 0 0 -4.9326 4.2896 -0.6940 H 0 0 0 0 0 0 -4.9716 2.4292 0.9128 H 0 0 0 0 0 0 -7.2222 -0.4152 1.8377 H 0 0 0 0 0 0 -7.4809 0.4647 0.3398 H 0 0 0 0 0 0 -8.9262 -0.4441 -1.4704 H 0 0 0 0 0 0 -10.7743 -2.0053 -2.0559 H 0 0 0 0 0 0 -10.1189 -4.2059 1.5779 H 0 0 0 0 0 0 -8.2685 -2.6733 2.2017 H 0 0 0 0 0 0 -13.5881 -3.0060 -0.1291 H 0 0 0 0 0 0 -13.8555 -3.7547 -1.5949 H 0 0 0 0 0 0 0.0511 3.0369 -1.0619 H 0 0 0 0 0 0 1.3190 2.1087 -0.2712 H 0 0 0 0 0 0 0.9033 1.7975 -1.9738 H 0 0 0 0 0 0 -6.0418 -1.0811 0.2120 N 0 3 0 0 0 0 -5.8249 -1.9794 0.6293 H 0 0 0 0 0 0 -6.1323 -1.2442 -0.7789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 55 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03438910 > 11_R_55_9_13_12 > -32.299 > 6.80246e-05 > 1 > 11_R_55_9_13_12 > 11_R_55_9_13_12 > ZINC03438910-1194 $$$$ ZINC03438914 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.6469 -3.7777 0.2435 C 0 0 0 0 0 0 -0.6549 -2.6335 0.3026 C 0 0 0 0 0 0 0.6750 -2.8736 0.6972 C 0 0 0 0 0 0 1.6009 -1.8153 0.7497 C 0 0 0 0 0 0 1.2045 -0.4981 0.4122 C 0 0 0 0 0 0 -0.1332 -0.2582 0.0283 C 0 0 0 0 0 0 -1.0599 -1.3266 -0.0329 C 0 0 0 0 0 0 -0.4386 1.0878 -0.2977 N 0 0 0 0 0 0 -1.6267 1.6929 -0.4498 C 0 0 0 0 0 0 -2.7239 1.1410 -0.3769 O 0 0 0 0 0 0 -1.6381 3.1941 -0.7673 C 0 0 2 0 0 0 -1.3288 3.3048 -1.8084 H 0 0 0 0 0 0 -0.7043 3.8954 0.1677 C 0 0 0 0 0 0 -0.8115 3.7925 1.5799 C 0 0 0 0 0 0 0.0671 4.4855 2.4333 C 0 0 0 0 0 0 1.0723 5.3049 1.8936 C 0 0 0 0 0 0 1.1964 5.4255 0.4996 C 0 0 0 0 0 0 0.3162 4.7289 -0.3494 C 0 0 0 0 0 0 -3.3108 4.9791 -1.2586 C 0 0 0 0 0 0 -4.7333 5.3916 -0.9401 C 0 0 0 0 0 0 -5.7987 4.9674 -1.7673 C 0 0 0 0 0 0 -7.1249 5.3271 -1.4512 C 0 0 0 0 0 0 -7.3839 6.1084 -0.3087 C 0 0 0 0 0 0 -6.3272 6.5467 0.5112 C 0 0 0 0 0 0 -5.0007 6.1879 0.1972 C 0 0 0 0 0 0 -9.0643 6.5541 0.1174 S 0 0 0 0 0 0 -9.9216 6.2685 -1.0393 O 0 0 0 0 0 0 -9.3700 6.0307 1.4536 O 0 0 0 0 0 0 -8.9877 8.2453 0.2516 N 0 0 0 0 0 0 2.0504 0.5942 0.4328 O 0 0 0 0 0 0 3.3941 0.3906 0.8494 C 0 0 0 0 0 0 -2.1672 -3.8757 1.1967 H 0 0 0 0 0 0 -2.3896 -3.6128 -0.5378 H 0 0 0 0 0 0 -1.1433 -4.7215 0.0309 H 0 0 0 0 0 0 0.9934 -3.8732 0.9590 H 0 0 0 0 0 0 2.6112 -2.0450 1.0519 H 0 0 0 0 0 0 -2.0829 -1.1724 -0.3388 H 0 0 0 0 0 0 0.3878 1.6736 -0.3076 H 0 0 0 0 0 0 -1.5594 3.1605 2.0401 H 0 0 0 0 0 0 -0.0216 4.3842 3.5069 H 0 0 0 0 0 0 1.7519 5.8344 2.5480 H 0 0 0 0 0 0 1.9745 6.0515 0.0836 H 0 0 0 0 0 0 0.4473 4.8434 -1.4171 H 0 0 0 0 0 0 -2.6199 5.7509 -0.9131 H 0 0 0 0 0 0 -3.1804 4.8914 -2.3387 H 0 0 0 0 0 0 -5.6208 4.3679 -2.6499 H 0 0 0 0 0 0 -7.9495 5.0053 -2.0732 H 0 0 0 0 0 0 -6.5530 7.1515 1.3794 H 0 0 0 0 0 0 -4.2025 6.5362 0.8391 H 0 0 0 0 0 0 -9.0316 8.6492 -0.6816 H 0 0 0 0 0 0 -9.7887 8.5531 0.8010 H 0 0 0 0 0 0 3.9192 -0.2955 0.1833 H 0 0 0 0 0 0 3.9268 1.3414 0.8277 H 0 0 0 0 0 0 3.4427 0.0105 1.8709 H 0 0 0 0 0 0 -3.0131 3.6955 -0.6005 N 0 3 0 0 0 0 -3.1951 3.7600 0.3892 H 0 0 0 0 0 0 -3.6099 2.9547 -0.9515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 55 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 55 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03438914 > 11_S_55_9_13_12 > -32.2912 > 0.000117091 > 1 > 11_S_55_9_13_12 > 11_S_55_9_13_12 > ZINC03438914-1195 $$$$ ZINC03439726 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2201 0.2205 -3.2794 C 0 0 0 0 0 0 1.0559 1.0624 -2.4996 O 0 0 0 0 0 0 0.5222 1.6470 -1.3712 C 0 0 0 0 0 0 -0.8028 1.4356 -0.9163 C 0 0 0 0 0 0 -1.2609 2.0707 0.2538 C 0 0 0 0 0 0 -0.4075 2.9218 0.9799 C 0 0 0 0 0 0 0.9108 3.1494 0.5371 C 0 0 0 0 0 0 1.3659 2.5035 -0.6341 C 0 0 0 0 0 0 1.7094 3.9587 1.2595 N 0 0 0 0 0 0 2.7194 4.8584 0.9374 C 0 0 0 0 0 0 3.1794 5.0874 -0.2965 N 0 0 0 0 0 0 4.1901 6.0379 -0.3090 N 0 0 0 0 0 0 4.4631 6.5022 0.9154 C 0 0 0 0 0 0 3.4894 5.8024 2.2015 S 0 0 0 0 0 0 5.6865 7.7165 1.2848 S 0 0 0 0 0 0 6.2830 8.0613 -0.4092 C 0 0 0 0 0 0 7.3894 9.1137 -0.5001 C 0 0 0 0 0 0 7.7331 9.5191 -1.6075 O 0 0 0 0 0 0 7.9142 9.5374 0.6632 N 0 0 0 0 0 0 8.9372 10.4926 0.9065 C 0 0 0 0 0 0 9.8761 10.9032 -0.0698 C 0 0 0 0 0 0 10.8735 11.8446 0.2524 C 0 0 0 0 0 0 10.9482 12.3936 1.5526 C 0 0 0 0 0 0 10.0297 11.9614 2.5317 C 0 0 0 0 0 0 9.0322 11.0201 2.2114 C 0 0 0 0 0 0 12.0105 13.3894 1.9151 C 0 0 0 0 0 0 12.4735 13.4672 3.0465 O 0 0 0 0 0 0 12.3687 14.2355 0.9583 N 0 0 0 0 0 0 0.7816 -0.1473 -4.1382 H 0 0 0 0 0 0 -0.1152 -0.6468 -2.7092 H 0 0 0 0 0 0 -0.6471 0.7617 -3.6602 H 0 0 0 0 0 0 -1.4862 0.7896 -1.4456 H 0 0 0 0 0 0 -2.2718 1.9042 0.5951 H 0 0 0 0 0 0 -0.7811 3.4008 1.8731 H 0 0 0 0 0 0 2.3765 2.6543 -0.9839 H 0 0 0 0 0 0 1.4187 4.0473 2.2198 H 0 0 0 0 0 0 6.6573 7.1391 -0.8552 H 0 0 0 0 0 0 5.4456 8.3956 -1.0230 H 0 0 0 0 0 0 7.4641 9.1448 1.4774 H 0 0 0 0 0 0 9.8597 10.4989 -1.0709 H 0 0 0 0 0 0 11.5882 12.1259 -0.5065 H 0 0 0 0 0 0 10.0923 12.3577 3.5358 H 0 0 0 0 0 0 8.3391 10.7115 2.9804 H 0 0 0 0 0 0 11.9202 14.1893 0.0592 H 0 0 0 0 0 0 13.0565 14.9355 1.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03439726 > -30.2389 > 9.12143e-05 > 1 > ZINC03439726-1196 $$$$ ZINC03441378 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.1064 2.7923 -1.1031 C 0 0 0 0 0 0 -1.7679 1.5682 -0.8178 O 0 0 0 0 0 0 -1.0138 0.4111 -0.7808 C 0 0 0 0 0 0 0.3860 0.3733 -1.0001 C 0 0 0 0 0 0 1.0847 -0.8471 -0.9417 C 0 0 0 0 0 0 0.3954 -2.0404 -0.6634 C 0 0 0 0 0 0 -0.9940 -2.0163 -0.4440 C 0 0 0 0 0 0 -1.7026 -0.7918 -0.5037 C 0 0 0 0 0 0 -3.1008 -0.6642 -0.2964 N 0 0 0 0 0 0 -4.0338 -1.5840 -0.0079 C 0 0 0 0 0 0 -3.8448 -2.7983 0.0326 O 0 0 0 0 0 0 -5.4172 -1.0258 0.1763 C 0 0 0 0 0 0 -5.6239 0.2368 0.7793 C 0 0 0 0 0 0 -6.9274 0.7415 0.9542 C 0 0 0 0 0 0 -8.0485 -0.0110 0.5308 C 0 0 0 0 0 0 -7.8429 -1.2829 -0.0428 C 0 0 0 0 0 0 -6.5391 -1.7860 -0.2175 C 0 0 0 0 0 0 -9.3916 0.4224 0.6875 N 0 0 0 0 0 0 -9.8734 1.6677 0.8549 C 0 0 0 0 0 0 -9.1869 2.6873 0.9090 O 0 0 0 0 0 0 -11.3915 1.7905 0.9723 C 0 0 0 0 0 0 -12.0677 1.2267 -0.2677 C 0 0 0 0 0 0 -12.1996 1.9566 -1.4761 C 0 0 0 0 0 0 -11.7127 3.2754 -1.6472 C 0 0 0 0 0 0 -11.8869 3.9380 -2.8779 C 0 0 0 0 0 0 -12.5468 3.2943 -3.9422 C 0 0 0 0 0 0 -13.0274 1.9784 -3.7871 C 0 0 0 0 0 0 -12.8481 1.3027 -2.5542 C 0 0 0 0 0 0 -13.2891 -0.0264 -2.3400 C 0 0 0 0 0 0 -13.8932 -0.7236 -3.3421 O 0 0 0 0 0 0 -13.1114 -0.6610 -1.1605 N 0 0 0 0 0 0 -13.8224 -0.2701 -4.1622 H 0 0 0 0 0 0 -12.5146 -0.0449 -0.1372 N 0 0 0 0 0 0 -0.3532 3.0238 -0.3487 H 0 0 0 0 0 0 -0.6386 2.7729 -2.0884 H 0 0 0 0 0 0 -1.8341 3.6037 -1.1007 H 0 0 0 0 0 0 0.9501 1.2675 -1.2148 H 0 0 0 0 0 0 2.1519 -0.8677 -1.1099 H 0 0 0 0 0 0 0.9303 -2.9782 -0.6173 H 0 0 0 0 0 0 -1.4891 -2.9514 -0.2321 H 0 0 0 0 0 0 -3.4370 0.2835 -0.3702 H 0 0 0 0 0 0 -4.7886 0.8269 1.1279 H 0 0 0 0 0 0 -7.0442 1.7044 1.4287 H 0 0 0 0 0 0 -8.6830 -1.8853 -0.3585 H 0 0 0 0 0 0 -6.3972 -2.7633 -0.6582 H 0 0 0 0 0 0 -10.0993 -0.2930 0.5798 H 0 0 0 0 0 0 -11.7225 1.2515 1.8608 H 0 0 0 0 0 0 -11.6799 2.8300 1.1255 H 0 0 0 0 0 0 -11.1899 3.7887 -0.8527 H 0 0 0 0 0 0 -11.5120 4.9443 -3.0074 H 0 0 0 0 0 0 -12.6796 3.8147 -4.8811 H 0 0 0 0 0 0 -13.5326 1.5156 -4.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 31 33 2 0 0 0 M END > ZINC03441378 > 19.1588 > 8.98802e-05 > 1 > ZINC03441378-1197 $$$$ ZINC03441378 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.1064 2.7923 -1.1031 C 0 0 0 0 0 0 -1.7679 1.5682 -0.8178 O 0 0 0 0 0 0 -1.0138 0.4111 -0.7808 C 0 0 0 0 0 0 0.3860 0.3733 -1.0001 C 0 0 0 0 0 0 1.0847 -0.8471 -0.9417 C 0 0 0 0 0 0 0.3954 -2.0404 -0.6634 C 0 0 0 0 0 0 -0.9940 -2.0163 -0.4440 C 0 0 0 0 0 0 -1.7026 -0.7918 -0.5037 C 0 0 0 0 0 0 -3.1008 -0.6642 -0.2964 N 0 0 0 0 0 0 -4.0338 -1.5840 -0.0079 C 0 0 0 0 0 0 -3.8448 -2.7983 0.0326 O 0 0 0 0 0 0 -5.4172 -1.0258 0.1763 C 0 0 0 0 0 0 -5.6239 0.2368 0.7793 C 0 0 0 0 0 0 -6.9274 0.7415 0.9542 C 0 0 0 0 0 0 -8.0485 -0.0110 0.5308 C 0 0 0 0 0 0 -7.8429 -1.2829 -0.0428 C 0 0 0 0 0 0 -6.5391 -1.7860 -0.2175 C 0 0 0 0 0 0 -9.3916 0.4224 0.6875 N 0 0 0 0 0 0 -9.8734 1.6677 0.8549 C 0 0 0 0 0 0 -9.1869 2.6873 0.9090 O 0 0 0 0 0 0 -11.3915 1.7905 0.9723 C 0 0 0 0 0 0 -12.0677 1.2267 -0.2677 C 0 0 0 0 0 0 -12.1996 1.9566 -1.4761 C 0 0 0 0 0 0 -11.7127 3.2754 -1.6472 C 0 0 0 0 0 0 -11.8869 3.9380 -2.8779 C 0 0 0 0 0 0 -12.5468 3.2943 -3.9422 C 0 0 0 0 0 0 -13.0274 1.9784 -3.7871 C 0 0 0 0 0 0 -12.8481 1.3027 -2.5542 C 0 0 0 0 0 0 -13.2891 -0.0264 -2.3400 C 0 0 0 0 0 0 -13.8932 -0.7236 -3.3421 O 0 0 0 0 0 0 -13.1114 -0.6610 -1.1605 N 0 0 0 0 0 0 -13.8224 -0.2701 -4.1622 H 0 0 0 0 0 0 -12.5146 -0.0449 -0.1372 N 0 0 0 0 0 0 -0.3532 3.0238 -0.3487 H 0 0 0 0 0 0 -0.6386 2.7729 -2.0884 H 0 0 0 0 0 0 -1.8341 3.6037 -1.1007 H 0 0 0 0 0 0 0.9501 1.2675 -1.2148 H 0 0 0 0 0 0 2.1519 -0.8677 -1.1099 H 0 0 0 0 0 0 0.9303 -2.9782 -0.6173 H 0 0 0 0 0 0 -1.4891 -2.9514 -0.2321 H 0 0 0 0 0 0 -3.4370 0.2835 -0.3702 H 0 0 0 0 0 0 -4.7886 0.8269 1.1279 H 0 0 0 0 0 0 -7.0442 1.7044 1.4287 H 0 0 0 0 0 0 -8.6830 -1.8853 -0.3585 H 0 0 0 0 0 0 -6.3972 -2.7633 -0.6582 H 0 0 0 0 0 0 -10.0993 -0.2930 0.5798 H 0 0 0 0 0 0 -11.7225 1.2515 1.8608 H 0 0 0 0 0 0 -11.6799 2.8300 1.1255 H 0 0 0 0 0 0 -11.1899 3.7887 -0.8527 H 0 0 0 0 0 0 -11.5120 4.9443 -3.0074 H 0 0 0 0 0 0 -12.6796 3.8147 -4.8811 H 0 0 0 0 0 0 -13.5326 1.5156 -4.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 31 33 2 0 0 0 M END > ZINC03441378 > 19.1588 > 8.98802e-05 > 1 > ZINC03441378-1198 $$$$ ZINC03441515 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.1571 1.7628 -1.6074 C 0 0 0 0 0 0 -2.1852 3.2931 -1.5419 C 0 0 0 0 0 0 -2.3616 3.8129 -0.1039 C 0 0 0 0 0 0 -2.4129 5.2880 -0.0436 N 0 0 0 0 0 0 -3.6874 5.8721 -0.1353 C 0 0 0 0 0 0 -4.5633 5.8536 0.9141 C 0 0 0 0 0 0 -5.8378 6.4191 0.8056 N 0 0 0 0 0 0 -6.2498 7.0087 -0.4154 C 0 0 0 0 0 0 -7.3511 7.5273 -0.5850 O 0 0 0 0 0 0 -5.3452 7.0082 -1.4613 N 0 0 0 0 0 0 -5.6434 7.4314 -2.3246 H 0 0 0 0 0 0 -4.0673 6.4750 -1.4218 C 0 0 0 0 0 0 -3.3724 6.5174 -2.4370 O 0 0 0 0 0 0 -6.8563 6.3661 1.8373 C 0 0 0 0 0 0 -7.9781 5.3672 1.5842 C 0 0 0 0 0 0 -9.3239 5.7606 1.7377 C 0 0 0 0 0 0 -10.3624 4.8367 1.5097 C 0 0 0 0 0 0 -10.0597 3.5147 1.1305 C 0 0 0 0 0 0 -8.7175 3.1166 0.9788 C 0 0 0 0 0 0 -7.6790 4.0403 1.2060 C 0 0 0 0 0 0 -4.1963 5.2655 2.1225 N 0 0 0 0 0 0 -1.3443 6.1150 0.1174 C 0 0 0 0 0 0 -1.4753 7.3264 0.2916 O 0 0 0 0 0 0 -0.0381 5.4758 0.0696 C 0 0 0 0 0 0 0.4919 4.9638 1.2019 C 0 0 0 0 0 0 1.8112 4.3436 1.2178 C 0 0 0 0 0 0 2.3118 3.8331 2.2132 O 0 0 0 0 0 0 2.4728 4.3466 0.0463 N 0 0 0 0 0 0 3.3871 3.9242 0.0521 H 0 0 0 0 0 0 1.9956 4.8950 -1.1709 C 0 0 0 0 0 0 0.7144 5.4889 -1.2053 C 0 0 0 0 0 0 0.2462 6.0430 -2.4213 C 0 0 0 0 0 0 1.0462 5.9910 -3.5792 C 0 0 0 0 0 0 2.3192 5.3911 -3.5343 C 0 0 0 0 0 0 2.7970 4.8430 -2.3289 C 0 0 0 0 0 0 -1.3304 1.3571 -1.0232 H 0 0 0 0 0 0 -3.0830 1.3320 -1.2251 H 0 0 0 0 0 0 -2.0334 1.4213 -2.6357 H 0 0 0 0 0 0 -2.9944 3.6622 -2.1736 H 0 0 0 0 0 0 -1.2635 3.6780 -1.9763 H 0 0 0 0 0 0 -1.5845 3.4074 0.5435 H 0 0 0 0 0 0 -3.2906 3.4036 0.2962 H 0 0 0 0 0 0 -6.3745 6.1509 2.7876 H 0 0 0 0 0 0 -7.2447 7.3827 1.9310 H 0 0 0 0 0 0 -9.5655 6.7750 2.0205 H 0 0 0 0 0 0 -11.3919 5.1442 1.6223 H 0 0 0 0 0 0 -10.8570 2.8074 0.9539 H 0 0 0 0 0 0 -8.4848 2.1028 0.6872 H 0 0 0 0 0 0 -6.6515 3.7277 1.0892 H 0 0 0 0 0 0 -3.2317 5.0216 2.2961 H 0 0 0 0 0 0 -4.7677 5.3577 2.9492 H 0 0 0 0 0 0 -0.0603 5.0060 2.1291 H 0 0 0 0 0 0 -0.7247 6.5135 -2.4866 H 0 0 0 0 0 0 0.6801 6.4156 -4.5032 H 0 0 0 0 0 0 2.9302 5.3549 -4.4248 H 0 0 0 0 0 0 3.7765 4.3882 -2.3029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC03441515 > -1.34194 > 0.000118863 > 1 > ZINC03441515-1199 $$$$ ZINC03442506 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -15.0922 7.5625 -1.8598 C 0 0 0 0 0 0 -15.0305 8.0093 -0.5254 C 0 0 0 0 0 0 -13.8093 7.9712 0.1756 C 0 0 0 0 0 0 -12.6456 7.4866 -0.4577 C 0 0 0 0 0 0 -12.7104 7.0384 -1.7934 C 0 0 0 0 0 0 -13.9319 7.0767 -2.4934 C 0 0 0 0 0 0 -11.3283 7.4362 0.2910 C 0 0 0 0 0 0 -11.0657 6.0488 0.8966 C 0 0 0 0 0 0 -9.7274 5.9772 1.6256 C 0 0 0 0 0 0 -9.7357 6.2883 3.0039 C 0 0 0 0 0 0 -8.5569 6.2324 3.7663 C 0 0 0 0 0 0 -7.3487 5.8647 3.1542 C 0 0 0 0 0 0 -7.3237 5.5564 1.7821 C 0 0 0 0 0 0 -8.5017 5.6053 0.9919 C 0 0 0 0 0 0 -8.3944 5.2727 -0.4682 C 0 0 0 0 0 0 -9.1662 5.6686 -1.3414 O 0 0 0 0 0 0 -7.3486 4.4712 -0.7327 O 0 0 0 0 0 0 -7.0975 4.0545 -2.0726 C 0 0 0 0 0 0 -5.8945 3.1079 -2.1126 C 0 0 0 0 0 0 -5.5027 2.6837 -3.1972 O 0 0 0 0 0 0 -5.3520 2.7735 -0.9281 N 0 0 0 0 0 0 -4.2365 1.9418 -0.6518 C 0 0 0 0 0 0 -4.1656 1.3558 0.6277 C 0 0 0 0 0 0 -3.0775 0.5352 0.9888 C 0 0 0 0 0 0 -2.0335 0.3204 0.0591 C 0 0 0 0 0 0 -2.0873 0.9092 -1.2254 C 0 0 0 0 0 0 -3.1841 1.7252 -1.5706 C 0 0 0 0 0 0 -0.9680 0.7271 -2.2046 C 0 0 0 0 0 0 -0.5805 1.6326 -2.9312 O 0 0 0 0 0 0 -0.4553 -0.4937 -2.2828 N 0 0 0 0 0 0 -3.0219 -0.0441 2.3707 C 0 0 0 0 0 0 -3.5195 0.5252 3.3339 O 0 0 0 0 0 0 -2.4706 -1.2451 2.4850 N 0 0 0 0 0 0 -16.0289 7.5921 -2.3972 H 0 0 0 0 0 0 -15.9205 8.3816 -0.0392 H 0 0 0 0 0 0 -13.7703 8.3144 1.1993 H 0 0 0 0 0 0 -11.8220 6.6624 -2.2820 H 0 0 0 0 0 0 -13.9776 6.7329 -3.5165 H 0 0 0 0 0 0 -11.3272 8.1927 1.0765 H 0 0 0 0 0 0 -10.5258 7.7124 -0.3934 H 0 0 0 0 0 0 -11.1350 5.2717 0.1361 H 0 0 0 0 0 0 -11.8644 5.8134 1.6012 H 0 0 0 0 0 0 -10.6587 6.5723 3.4893 H 0 0 0 0 0 0 -8.5802 6.4723 4.8195 H 0 0 0 0 0 0 -6.4388 5.8240 3.7359 H 0 0 0 0 0 0 -6.3717 5.2959 1.3429 H 0 0 0 0 0 0 -6.8908 4.9173 -2.7083 H 0 0 0 0 0 0 -7.9647 3.5350 -2.4844 H 0 0 0 0 0 0 -5.8520 3.1394 -0.1315 H 0 0 0 0 0 0 -4.9500 1.5313 1.3513 H 0 0 0 0 0 0 -1.1680 -0.2598 0.3434 H 0 0 0 0 0 0 -3.1915 2.1914 -2.5463 H 0 0 0 0 0 0 -0.8521 -1.2410 -1.7423 H 0 0 0 0 0 0 0.2721 -0.6472 -2.9621 H 0 0 0 0 0 0 -2.1364 -1.7271 1.6699 H 0 0 0 0 0 0 -2.4528 -1.6637 3.4008 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03442506 > -50.8384 > 0.000157413 > 1 > ZINC03442506-1200 $$$$ ZINC03444798 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.3891 -0.8790 -1.0815 C 0 0 0 0 0 0 0.2512 0.5589 -0.6257 C 0 0 0 0 0 0 -1.0257 1.1438 -0.5042 C 0 0 0 0 0 0 -1.1545 2.4802 -0.0790 C 0 0 0 0 0 0 -0.0074 3.2400 0.2313 C 0 0 0 0 0 0 1.2704 2.6532 0.1076 C 0 0 0 0 0 0 1.3991 1.3170 -0.3180 C 0 0 0 0 0 0 -0.1454 4.6777 0.6958 C 0 0 0 0 0 0 0.5656 4.9008 1.9430 N 0 0 0 0 0 0 0.7552 6.1029 2.4946 C 0 0 0 0 0 0 0.3541 7.1452 1.9764 O 0 0 0 0 0 0 1.5616 6.1122 3.7694 C 0 0 0 0 0 0 1.3380 5.0915 4.7254 C 0 0 0 0 0 0 2.0544 5.0622 5.9353 C 0 0 0 0 0 0 2.9981 6.0647 6.2116 C 0 0 0 0 0 0 3.2238 7.0945 5.2813 C 0 0 0 0 0 0 2.5205 7.1312 4.0515 C 0 0 0 0 0 0 2.7246 8.1845 3.1116 N 0 0 0 0 0 0 3.7971 8.9683 2.9077 C 0 0 0 0 0 0 4.8367 8.9138 3.5611 O 0 0 0 0 0 0 3.6782 9.9871 1.7766 C 0 0 0 0 0 0 2.7413 9.3761 0.3354 S 0 0 0 0 0 0 2.7889 10.8191 -0.6733 C 0 0 0 0 0 0 3.3710 11.9763 -0.3314 N 0 0 0 0 0 0 3.2490 12.9407 -1.3224 N 0 0 0 0 0 0 2.5819 12.4799 -2.3800 C 0 0 0 0 0 0 2.0368 10.8163 -2.2638 S 0 0 0 0 0 0 2.3280 13.2460 -3.4998 N 0 0 0 0 0 0 -0.4253 -1.1550 -1.7521 H 0 0 0 0 0 0 1.3281 -1.0306 -1.6146 H 0 0 0 0 0 0 0.3693 -1.5495 -0.2222 H 0 0 0 0 0 0 -1.9116 0.5703 -0.7367 H 0 0 0 0 0 0 -2.1392 2.9161 0.0095 H 0 0 0 0 0 0 2.1579 3.2277 0.3322 H 0 0 0 0 0 0 2.3826 0.8784 -0.4094 H 0 0 0 0 0 0 0.2496 5.3358 -0.0806 H 0 0 0 0 0 0 -1.1965 4.9392 0.8289 H 0 0 0 0 0 0 0.9614 4.0962 2.4024 H 0 0 0 0 0 0 0.5994 4.3241 4.5443 H 0 0 0 0 0 0 1.8733 4.2776 6.6562 H 0 0 0 0 0 0 3.5457 6.0532 7.1429 H 0 0 0 0 0 0 3.9414 7.8596 5.5385 H 0 0 0 0 0 0 1.9837 8.2953 2.4260 H 0 0 0 0 0 0 3.1968 10.8807 2.1747 H 0 0 0 0 0 0 4.6799 10.2766 1.4561 H 0 0 0 0 0 0 2.7938 14.1370 -3.5865 H 0 0 0 0 0 0 2.0049 12.8155 -4.3521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03444798 > -15.9206 > 0.000103078 > 1 > ZINC03444798-1201 $$$$ ZINC03444901 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.4054 2.6429 3.3279 C 0 0 0 0 0 0 9.2176 3.5982 2.3115 C 0 0 0 0 0 0 8.3893 3.3053 1.2105 C 0 0 0 0 0 0 7.7426 2.0502 1.1157 C 0 0 0 0 0 0 7.9335 1.1009 2.1435 C 0 0 0 0 0 0 8.7615 1.3943 3.2441 C 0 0 0 0 0 0 6.8328 1.6969 -0.0609 C 0 0 0 0 0 0 7.2145 2.4265 -1.3688 C 0 0 0 0 0 0 6.5300 1.8351 -2.5976 C 0 0 0 0 0 0 7.0874 0.9983 -3.3044 O 0 0 0 0 0 0 5.2912 2.3050 -2.7784 O 0 0 0 0 0 0 4.4933 1.7847 -3.8371 C 0 0 0 0 0 0 3.0759 2.3583 -3.7571 C 0 0 0 0 0 0 2.3276 2.2403 -4.7250 O 0 0 0 0 0 0 2.7319 2.9681 -2.6082 N 0 0 0 0 0 0 1.5157 3.6206 -2.2783 C 0 0 0 0 0 0 1.5694 4.6567 -1.3205 C 0 0 0 0 0 0 0.3934 5.3248 -0.9262 C 0 0 0 0 0 0 -0.8409 4.9546 -1.4900 C 0 0 0 0 0 0 -0.9120 3.9177 -2.4391 C 0 0 0 0 0 0 0.2649 3.2481 -2.8303 C 0 0 0 0 0 0 -2.3260 5.8045 -0.9631 S 0 0 0 0 0 0 -2.0842 7.2525 -0.9464 O 0 0 0 0 0 0 -3.4791 5.2260 -1.6645 O 0 0 0 0 0 0 -2.4733 5.3182 0.6577 N 0 0 0 0 0 0 5.3593 1.8815 0.3009 C 0 0 0 0 0 0 4.9003 3.0942 0.8611 C 0 0 0 0 0 0 3.5413 3.2552 1.1924 C 0 0 0 0 0 0 2.6283 2.2112 0.9514 C 0 0 0 0 0 0 3.0763 1.0033 0.3844 C 0 0 0 0 0 0 4.4377 0.8372 0.0649 C 0 0 0 0 0 0 10.0402 2.8686 4.1726 H 0 0 0 0 0 0 9.7090 4.5582 2.3776 H 0 0 0 0 0 0 8.2567 4.0584 0.4488 H 0 0 0 0 0 0 7.4382 0.1418 2.0936 H 0 0 0 0 0 0 8.9006 0.6614 4.0257 H 0 0 0 0 0 0 6.9932 0.6316 -0.2396 H 0 0 0 0 0 0 8.2894 2.3428 -1.5299 H 0 0 0 0 0 0 6.9827 3.4890 -1.3053 H 0 0 0 0 0 0 4.4290 0.6966 -3.7768 H 0 0 0 0 0 0 4.9317 2.0409 -4.8033 H 0 0 0 0 0 0 3.4787 3.0219 -1.9280 H 0 0 0 0 0 0 2.5132 4.9511 -0.8849 H 0 0 0 0 0 0 0.4242 6.1218 -0.1973 H 0 0 0 0 0 0 -1.8659 3.6391 -2.8630 H 0 0 0 0 0 0 0.1877 2.4476 -3.5519 H 0 0 0 0 0 0 -2.8236 4.3633 0.6764 H 0 0 0 0 0 0 -3.1305 5.9472 1.1137 H 0 0 0 0 0 0 5.5934 3.9003 1.0550 H 0 0 0 0 0 0 3.1993 4.1797 1.6353 H 0 0 0 0 0 0 1.5848 2.3361 1.2033 H 0 0 0 0 0 0 2.3760 0.2009 0.2012 H 0 0 0 0 0 0 4.7700 -0.0973 -0.3647 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03444901 > -26.4587 > 0.000151362 > 1 > ZINC03444901-1202 $$$$ ZINC03445325 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.5007 1.5173 -0.5764 C 0 0 0 0 0 0 -0.1788 1.1356 0.0693 C 0 0 0 0 0 0 0.8220 2.1193 0.2193 C 0 0 0 0 0 0 2.0571 1.7955 0.8107 C 0 0 0 0 0 0 2.2961 0.4839 1.2587 C 0 0 0 0 0 0 1.3017 -0.5014 1.1133 C 0 0 0 0 0 0 0.0617 -0.1892 0.5119 C 0 0 0 0 0 0 -0.9116 -1.1146 0.3874 N 0 0 0 0 0 0 -0.9593 -2.4416 0.0333 C 0 0 0 0 0 0 -2.1882 -2.8901 -0.1330 N 0 0 0 0 0 0 -2.2098 -4.1749 -0.4761 C 0 0 0 0 0 0 -1.1699 -4.9839 -0.6531 N 0 0 0 0 0 0 -0.0306 -4.3592 -0.4565 C 0 0 0 0 0 0 0.1772 -3.1086 -0.1082 N 0 0 0 0 0 0 1.0824 -5.1172 -0.6311 N 0 0 0 0 0 0 -3.5759 -4.8021 -0.6273 C 0 0 0 0 0 0 -4.1225 -5.4472 0.9815 S 0 0 0 0 0 0 -5.6746 -6.0919 0.4720 C 0 0 0 0 0 0 -6.2083 -6.0022 -0.7505 N 0 0 0 0 0 0 -7.4388 -6.6501 -0.6841 N 0 0 0 0 0 0 -7.5604 -7.0900 0.5736 C 0 0 0 0 0 0 -6.4893 -6.7500 1.3073 N 0 0 0 0 0 0 -6.2523 -7.0197 2.6742 N 0 0 0 0 0 0 -8.7405 -7.8433 1.1078 C 0 0 0 0 0 0 -8.4149 -9.2775 1.4939 C 0 0 0 0 0 0 -8.3318 -9.6504 2.8537 C 0 0 0 0 0 0 -8.0226 -10.9786 3.2066 C 0 0 0 0 0 0 -7.7986 -11.9401 2.2022 C 0 0 0 0 0 0 -7.8864 -11.5721 0.8454 C 0 0 0 0 0 0 -8.1952 -10.2453 0.4911 C 0 0 0 0 0 0 -8.2836 -9.9058 -0.8153 F 0 0 0 0 0 0 -2.3151 1.4241 0.1421 H 0 0 0 0 0 0 -1.4860 2.5456 -0.9379 H 0 0 0 0 0 0 -1.7094 0.8678 -1.4272 H 0 0 0 0 0 0 0.6482 3.1300 -0.1198 H 0 0 0 0 0 0 2.8198 2.5527 0.9217 H 0 0 0 0 0 0 3.2410 0.2302 1.7158 H 0 0 0 0 0 0 1.5006 -1.5014 1.4697 H 0 0 0 0 0 0 -1.8350 -0.7211 0.3580 H 0 0 0 0 0 0 1.9447 -4.7423 -0.2738 H 0 0 0 0 0 0 0.9535 -6.1141 -0.6564 H 0 0 0 0 0 0 -4.2863 -4.0603 -0.9946 H 0 0 0 0 0 0 -3.5366 -5.6093 -1.3601 H 0 0 0 0 0 0 -5.8807 -7.9582 2.7252 H 0 0 0 0 0 0 -5.5109 -6.3949 2.9641 H 0 0 0 0 0 0 -9.1425 -7.3020 1.9641 H 0 0 0 0 0 0 -9.5249 -7.8510 0.3499 H 0 0 0 0 0 0 -8.4995 -8.9185 3.6312 H 0 0 0 0 0 0 -7.9580 -11.2609 4.2482 H 0 0 0 0 0 0 -7.5623 -12.9597 2.4704 H 0 0 0 0 0 0 -7.7191 -12.3055 0.0703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03445325 > -210.529 > 8.63248e-05 > 1 > ZINC03445325-1203 $$$$ ZINC03445346 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.7932 6.3465 0.0416 C 0 0 0 0 0 0 -5.4119 7.4985 -0.9030 C 0 0 1 0 0 0 -5.0557 7.0679 -1.8418 H 0 0 0 0 0 0 -6.6176 8.3734 -1.2112 C 0 0 0 0 0 0 -7.1524 9.2335 -0.2255 C 0 0 0 0 0 0 -8.2668 10.0435 -0.5184 C 0 0 0 0 0 0 -8.8540 9.9980 -1.7972 C 0 0 0 0 0 0 -8.3285 9.1396 -2.7818 C 0 0 0 0 0 0 -7.2147 8.3286 -2.4892 C 0 0 0 0 0 0 -4.3372 8.3005 -0.3354 N 0 0 0 0 0 0 -3.0368 7.9872 -0.3621 C 0 0 0 0 0 0 -2.6078 6.9325 -0.8313 O 0 0 0 0 0 0 -2.1198 8.9869 0.2957 C 0 0 0 0 0 0 -2.3427 10.3673 0.0732 C 0 0 0 0 0 0 -1.5076 11.3378 0.6554 C 0 0 0 0 0 0 -0.4284 10.9379 1.4605 C 0 0 0 0 0 0 -0.1837 9.5709 1.6821 C 0 0 0 0 0 0 -1.0234 8.5813 1.1135 C 0 0 0 0 0 0 -0.7745 7.1917 1.3129 N 0 0 0 0 0 0 -0.1641 6.5583 2.3285 C 0 0 0 0 0 0 0.3548 7.1192 3.2911 O 0 0 0 0 0 0 -0.1304 5.0343 2.2416 C 0 0 0 0 0 0 -1.6463 4.3101 1.5290 S 0 0 0 0 0 0 -1.1920 2.6088 1.5499 C 0 0 0 0 0 0 -0.0119 2.1340 1.9702 N 0 0 0 0 0 0 0.0657 0.7516 1.8703 N 0 0 0 0 0 0 -1.0559 0.2288 1.3756 C 0 0 0 0 0 0 -2.3186 1.3819 0.9833 S 0 0 0 0 0 0 -1.2294 -1.1264 1.1784 N 0 0 0 0 0 0 -6.1489 6.7145 1.0042 H 0 0 0 0 0 0 -6.5859 5.7366 -0.3926 H 0 0 0 0 0 0 -4.9432 5.6893 0.2297 H 0 0 0 0 0 0 -6.7184 9.2678 0.7633 H 0 0 0 0 0 0 -8.6745 10.6974 0.2391 H 0 0 0 0 0 0 -9.7096 10.6186 -2.0220 H 0 0 0 0 0 0 -8.7808 9.1027 -3.7625 H 0 0 0 0 0 0 -6.8203 7.6737 -3.2530 H 0 0 0 0 0 0 -4.5924 9.1792 0.0850 H 0 0 0 0 0 0 -3.1525 10.6950 -0.5628 H 0 0 0 0 0 0 -1.6875 12.3884 0.4766 H 0 0 0 0 0 0 0.2219 11.6781 1.9038 H 0 0 0 0 0 0 0.6671 9.3000 2.2898 H 0 0 0 0 0 0 -1.2226 6.5767 0.6406 H 0 0 0 0 0 0 0.0258 4.6267 3.2413 H 0 0 0 0 0 0 0.7317 4.7480 1.6387 H 0 0 0 0 0 0 -0.4264 -1.7306 1.2697 H 0 0 0 0 0 0 -1.9968 -1.4688 0.6217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03445346 > 2_S_10_4_1_3 > -14.765 > 0.000100211 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03445346-1204 $$$$ ZINC03445349 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.5450 7.7614 -2.2977 C 0 0 0 0 0 0 -5.4060 7.6978 -0.7680 C 0 0 2 0 0 0 -5.2336 6.6574 -0.4824 H 0 0 0 0 0 0 -6.6812 8.1689 -0.0854 C 0 0 0 0 0 0 -7.0369 9.5367 -0.0909 C 0 0 0 0 0 0 -8.2175 9.9663 0.5458 C 0 0 0 0 0 0 -9.0501 9.0318 1.1906 C 0 0 0 0 0 0 -8.7033 7.6673 1.1957 C 0 0 0 0 0 0 -7.5233 7.2369 0.5583 C 0 0 0 0 0 0 -4.2683 8.4872 -0.3164 N 0 0 0 0 0 0 -2.9910 8.0880 -0.3327 C 0 0 0 0 0 0 -2.6343 6.9931 -0.7692 O 0 0 0 0 0 0 -2.0074 9.0465 0.2908 C 0 0 0 0 0 0 -2.1568 10.4329 0.0440 C 0 0 0 0 0 0 -1.2591 11.3671 0.5911 C 0 0 0 0 0 0 -0.1887 10.9239 1.3846 C 0 0 0 0 0 0 -0.0152 9.5501 1.6289 C 0 0 0 0 0 0 -0.9184 8.5966 1.0964 C 0 0 0 0 0 0 -0.7383 7.1991 1.3180 N 0 0 0 0 0 0 -0.1223 6.5524 2.3223 C 0 0 0 0 0 0 0.4479 7.1027 3.2617 O 0 0 0 0 0 0 -0.1501 5.0270 2.2560 C 0 0 0 0 0 0 -1.6898 4.3488 1.5496 S 0 0 0 0 0 0 -1.3006 2.6319 1.6021 C 0 0 0 0 0 0 -0.1391 2.1204 2.0310 N 0 0 0 0 0 0 -0.1141 0.7345 1.9568 N 0 0 0 0 0 0 -1.2551 0.2456 1.4720 C 0 0 0 0 0 0 -2.4734 1.4385 1.0583 S 0 0 0 0 0 0 -1.4802 -1.1054 1.2998 N 0 0 0 0 0 0 -5.7112 8.7808 -2.6463 H 0 0 0 0 0 0 -4.6513 7.3801 -2.7929 H 0 0 0 0 0 0 -6.3866 7.1554 -2.6346 H 0 0 0 0 0 0 -6.4120 10.2612 -0.5922 H 0 0 0 0 0 0 -8.4870 11.0127 0.5377 H 0 0 0 0 0 0 -9.9559 9.3610 1.6793 H 0 0 0 0 0 0 -9.3430 6.9499 1.6893 H 0 0 0 0 0 0 -7.2672 6.1871 0.5697 H 0 0 0 0 0 0 -4.4714 9.3569 0.1492 H 0 0 0 0 0 0 -2.9585 10.7933 -0.5840 H 0 0 0 0 0 0 -1.3843 12.4224 0.3944 H 0 0 0 0 0 0 0.5096 11.6353 1.8011 H 0 0 0 0 0 0 0.8320 9.2461 2.2257 H 0 0 0 0 0 0 -1.2356 6.5958 0.6699 H 0 0 0 0 0 0 -0.0119 4.6282 3.2619 H 0 0 0 0 0 0 0.7020 4.6988 1.6600 H 0 0 0 0 0 0 -0.7003 -1.7376 1.4018 H 0 0 0 0 0 0 -2.2599 -1.4283 0.7485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03445349 > 2_R_10_4_1_3 > -14.3913 > 9.17448e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03445349-1205 $$$$ ZINC03445459 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -7.6172 8.1687 -5.1452 C 0 0 0 0 0 0 -7.1517 9.2131 -4.1227 C 0 0 0 0 0 0 -8.3011 9.7542 -3.2818 C 0 0 0 0 0 0 -8.9398 10.9422 -3.6978 C 0 0 0 0 0 0 -10.0013 11.4842 -2.9501 C 0 0 0 0 0 0 -10.4344 10.8366 -1.7796 C 0 0 0 0 0 0 -9.8069 9.6491 -1.3600 C 0 0 0 0 0 0 -8.7345 9.1005 -2.0989 C 0 0 0 0 0 0 -8.1517 7.9441 -1.7223 N 0 0 0 0 0 0 -7.7206 7.4119 -0.5315 C 0 0 0 0 0 0 -7.0198 6.3046 -0.6809 N 0 0 0 0 0 0 -6.6110 5.8116 0.4842 C 0 0 0 0 0 0 -6.8357 6.3043 1.6977 N 0 0 0 0 0 0 -7.5408 7.4127 1.6474 C 0 0 0 0 0 0 -8.0338 8.0315 0.5973 N 0 0 0 0 0 0 -7.8078 7.9842 2.8499 N 0 0 0 0 0 0 -5.7518 4.5726 0.4167 C 0 0 0 0 0 0 -4.0196 5.0584 0.1747 S 0 0 0 0 0 0 -3.3373 3.4483 0.1475 C 0 0 0 0 0 0 -3.9571 2.2713 0.2501 N 0 0 0 0 0 0 -2.9640 1.3229 0.1674 N 0 0 0 0 0 0 -1.8168 1.9966 0.0207 C 0 0 0 0 0 0 -1.9941 3.3451 0.0006 O 0 0 0 0 0 0 -0.4626 1.4628 -0.1141 C 0 0 0 0 0 0 0.6519 2.3352 -0.2597 C 0 0 0 0 0 0 1.9635 1.8228 -0.3906 C 0 0 0 0 0 0 2.1257 0.4292 -0.3718 C 0 0 0 0 0 0 1.0503 -0.4225 -0.2311 C 0 0 0 0 0 0 -0.2610 0.0600 -0.0995 C 0 0 0 0 0 0 1.4840 -1.7080 -0.2451 O 0 0 0 0 0 0 2.8787 -1.6416 -0.3999 C 0 0 0 0 0 0 3.2683 -0.2941 -0.4786 O 0 0 0 0 0 0 -8.0803 7.3112 -4.6566 H 0 0 0 0 0 0 -8.3494 8.5939 -5.8324 H 0 0 0 0 0 0 -6.7785 7.8021 -5.7373 H 0 0 0 0 0 0 -6.6718 10.0424 -4.6436 H 0 0 0 0 0 0 -6.3806 8.7945 -3.4747 H 0 0 0 0 0 0 -8.6156 11.4451 -4.5970 H 0 0 0 0 0 0 -10.4834 12.3951 -3.2749 H 0 0 0 0 0 0 -11.2502 11.2462 -1.2026 H 0 0 0 0 0 0 -10.1590 9.1600 -0.4635 H 0 0 0 0 0 0 -7.7499 7.4362 -2.4903 H 0 0 0 0 0 0 -8.5097 8.7046 2.8696 H 0 0 0 0 0 0 -7.6408 7.4307 3.6726 H 0 0 0 0 0 0 -6.0810 3.9374 -0.4066 H 0 0 0 0 0 0 -5.8528 3.9957 1.3371 H 0 0 0 0 0 0 0.5060 3.4059 -0.2716 H 0 0 0 0 0 0 2.8152 2.4778 -0.5014 H 0 0 0 0 0 0 -1.0894 -0.6252 0.0098 H 0 0 0 0 0 0 3.3647 -2.1141 0.4546 H 0 0 0 0 0 0 3.1708 -2.1613 -1.3132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03445459 > -217.201 > 4.87484e-05 > 1 > ZINC03445459-1206 $$$$ ZINC03448483 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.9063 4.1445 -1.4966 C 0 0 0 0 0 0 2.0043 5.0152 -0.9577 C 0 0 0 0 0 0 2.5720 5.0730 0.3539 C 0 0 0 0 0 0 3.5311 6.0479 0.2476 C 0 0 0 0 0 0 3.5294 6.4919 -1.0661 N 0 0 0 0 0 0 2.5748 5.8693 -1.7859 N 0 0 0 0 0 0 4.3378 7.4738 -1.6883 C 0 0 0 0 0 0 3.7423 8.4617 -2.5020 C 0 0 0 0 0 0 4.5377 9.4435 -3.1253 C 0 0 0 0 0 0 5.9344 9.4376 -2.9434 C 0 0 0 0 0 0 6.5357 8.4463 -2.1435 C 0 0 0 0 0 0 5.7398 7.4648 -1.5201 C 0 0 0 0 0 0 4.4423 6.6081 1.2958 C 0 0 0 0 0 0 2.2448 4.3508 1.5573 C 0 0 0 0 0 0 1.1579 3.5817 1.7628 C 0 0 0 0 0 0 0.9431 2.8812 3.0385 C 0 0 0 0 0 0 1.7107 2.9289 3.9994 O 0 0 0 0 0 0 -0.1995 2.1825 3.0208 O 0 0 0 0 0 0 -0.5731 1.4280 4.1739 C 0 0 0 0 0 0 -1.9103 0.7181 3.9390 C 0 0 0 0 0 0 -2.3894 0.0335 4.8402 O 0 0 0 0 0 0 -2.4881 0.9093 2.7392 N 0 0 0 0 0 0 -3.7104 0.4020 2.2228 C 0 0 0 0 0 0 -4.3815 -0.7237 2.7575 C 0 0 0 0 0 0 -5.5828 -1.1782 2.1787 C 0 0 0 0 0 0 -6.1356 -0.5151 1.0597 C 0 0 0 0 0 0 -5.4509 0.5893 0.5117 C 0 0 0 0 0 0 -4.2496 1.0449 1.0887 C 0 0 0 0 0 0 -7.4077 -0.9934 0.4236 C 0 0 0 0 0 0 -7.6263 -0.8638 -0.7746 O 0 0 0 0 0 0 -8.3184 -1.4983 1.2453 N 0 0 0 0 0 0 -0.0614 4.4436 -1.0956 H 0 0 0 0 0 0 0.8433 4.2092 -2.5834 H 0 0 0 0 0 0 1.0771 3.0983 -1.2450 H 0 0 0 0 0 0 2.6713 8.4608 -2.6458 H 0 0 0 0 0 0 4.0749 10.1970 -3.7457 H 0 0 0 0 0 0 6.5447 10.1885 -3.4245 H 0 0 0 0 0 0 7.6081 8.4346 -2.0137 H 0 0 0 0 0 0 6.2091 6.6972 -0.9234 H 0 0 0 0 0 0 5.3858 6.0636 1.3186 H 0 0 0 0 0 0 4.6570 7.6612 1.1143 H 0 0 0 0 0 0 3.9907 6.5402 2.2850 H 0 0 0 0 0 0 2.9474 4.4220 2.3765 H 0 0 0 0 0 0 0.4074 3.4574 1.0008 H 0 0 0 0 0 0 0.1864 0.6784 4.4035 H 0 0 0 0 0 0 -0.6709 2.0803 5.0437 H 0 0 0 0 0 0 -1.9789 1.5488 2.1482 H 0 0 0 0 0 0 -3.9867 -1.2652 3.6041 H 0 0 0 0 0 0 -6.0639 -2.0508 2.5948 H 0 0 0 0 0 0 -5.8535 1.0898 -0.3583 H 0 0 0 0 0 0 -3.7511 1.8966 0.6495 H 0 0 0 0 0 0 -8.1364 -1.5289 2.2339 H 0 0 0 0 0 0 -9.1944 -1.7982 0.8506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03448483 > -30.3757 > 9.02406e-05 > 1 > ZINC03448483-1207 $$$$ ZINC03451160 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2002 7.1471 0.7666 C 0 0 0 0 0 0 -0.0958 6.4651 0.4867 C 0 0 0 0 0 0 -1.3075 6.8968 0.0248 C 0 0 0 0 0 0 -2.1468 5.7483 -0.0240 C 0 0 0 0 0 0 -1.3925 4.6939 0.4110 C 0 0 0 0 0 0 -0.1337 5.1244 0.7241 O 0 0 0 0 0 0 -1.6781 3.2706 0.5843 C 0 0 0 0 0 0 -0.7234 2.3886 1.1029 C 0 0 0 0 0 0 -1.0215 1.0118 1.2336 C 0 0 0 0 0 0 -2.3195 0.5787 0.8289 C 0 0 0 0 0 0 -2.7464 -0.7752 0.8872 C 0 0 0 0 0 0 -4.0390 -1.1464 0.4746 C 0 0 0 0 0 0 -4.9277 -0.1740 -0.0082 C 0 0 0 0 0 0 -4.5116 1.1659 -0.0795 C 0 0 0 0 0 0 -3.2226 1.5605 0.3271 C 0 0 0 0 0 0 -2.9004 2.8618 0.2102 N 0 0 0 0 0 0 0.0510 0.1213 1.7842 C 0 0 0 0 0 0 -0.1259 -0.9540 2.3538 O 0 0 0 0 0 0 1.2687 0.6513 1.5903 O 0 0 0 0 0 0 2.4403 0.0113 2.0843 C 0 0 0 0 0 0 3.6334 0.9624 1.9289 C 0 0 0 0 0 0 4.7274 0.6350 2.3816 O 0 0 0 0 0 0 3.3858 2.1134 1.2758 N 0 0 0 0 0 0 4.2130 3.2365 1.0131 C 0 0 0 0 0 0 5.5181 3.4023 1.5349 C 0 0 0 0 0 0 6.2591 4.5639 1.2395 C 0 0 0 0 0 0 5.7137 5.5725 0.4129 C 0 0 0 0 0 0 4.4078 5.4109 -0.0933 C 0 0 0 0 0 0 3.6642 4.2529 0.2030 C 0 0 0 0 0 0 6.4791 6.8257 0.1058 C 0 0 0 0 0 0 5.9198 7.8988 -0.0851 O 0 0 0 0 0 0 7.7928 6.6932 -0.0207 N 0 0 0 0 0 0 1.7492 7.3281 -0.1573 H 0 0 0 0 0 0 1.0354 8.1078 1.2542 H 0 0 0 0 0 0 1.8304 6.5439 1.4207 H 0 0 0 0 0 0 -1.5603 7.9122 -0.2447 H 0 0 0 0 0 0 -3.1786 5.6833 -0.3366 H 0 0 0 0 0 0 0.2272 2.7968 1.4109 H 0 0 0 0 0 0 -2.1058 -1.5654 1.2437 H 0 0 0 0 0 0 -4.3484 -2.1819 0.5297 H 0 0 0 0 0 0 -5.9222 -0.4535 -0.3260 H 0 0 0 0 0 0 -5.1866 1.9190 -0.4554 H 0 0 0 0 0 0 2.3320 -0.2441 3.1402 H 0 0 0 0 0 0 2.6330 -0.9096 1.5321 H 0 0 0 0 0 0 2.4386 2.1736 0.9335 H 0 0 0 0 0 0 5.9698 2.6611 2.1766 H 0 0 0 0 0 0 7.2428 4.6775 1.6702 H 0 0 0 0 0 0 3.9743 6.1840 -0.7123 H 0 0 0 0 0 0 2.6643 4.1605 -0.1973 H 0 0 0 0 0 0 8.2148 5.7854 0.0765 H 0 0 0 0 0 0 8.3286 7.5118 -0.2572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03451160 > -63.3802 > 0.000110112 > 1 > ZINC03451160-1208 $$$$ ZINC03452235 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 6.3338 0.8694 0.0844 C 0 0 0 0 0 0 5.6674 -0.2683 0.5782 C 0 0 0 0 0 0 4.3031 -0.1918 0.9213 C 0 0 0 0 0 0 3.5946 1.0203 0.7715 C 0 0 0 0 0 0 4.2728 2.1600 0.2832 C 0 0 0 0 0 0 5.6367 2.0841 -0.0615 C 0 0 0 0 0 0 2.1748 1.0733 1.1242 C 0 0 0 0 0 0 1.6789 0.4924 2.2259 N 0 0 0 0 0 0 0.3128 0.7374 2.2292 N 0 0 0 0 0 0 0.0622 1.4414 1.1233 C 0 0 0 0 0 0 1.1864 1.6666 0.4261 N 0 0 0 0 0 0 1.2941 2.3425 -0.8093 C 0 0 0 0 0 0 1.6587 1.6317 -1.9730 C 0 0 0 0 0 0 1.7800 2.3078 -3.2025 C 0 0 0 0 0 0 1.5371 3.6935 -3.2726 C 0 0 0 0 0 0 1.1732 4.4049 -2.1126 C 0 0 0 0 0 0 1.0524 3.7317 -0.8815 C 0 0 0 0 0 0 -1.5342 1.9963 0.6105 S 0 0 0 0 0 0 -2.5283 1.3313 1.9928 C 0 0 0 0 0 0 -4.0286 1.6118 1.8969 C 0 0 0 0 0 0 -4.7662 1.2112 2.7929 O 0 0 0 0 0 0 -4.4464 2.2833 0.8089 N 0 0 0 0 0 0 -5.7543 2.6894 0.4247 C 0 0 0 0 0 0 -5.9091 3.1587 -0.9106 C 0 0 0 0 0 0 -7.1619 3.5988 -1.3999 C 0 0 0 0 0 0 -8.2417 3.5559 -0.5071 C 0 0 0 0 0 0 -8.1038 3.1107 0.7890 C 0 0 0 0 0 0 -6.8752 2.6688 1.3030 C 0 0 0 0 0 0 -9.3676 3.2129 1.3771 N 0 0 0 0 0 0 -9.5841 2.9560 2.3266 H 0 0 0 0 0 0 -10.2453 3.6976 0.4850 C 0 0 0 0 0 0 -11.4346 3.9077 0.6804 O 0 0 0 0 0 0 -9.5829 3.9121 -0.6626 N 0 0 0 0 0 0 -9.9926 4.2743 -1.5078 H 0 0 0 0 0 0 7.3808 0.8115 -0.1771 H 0 0 0 0 0 0 6.2022 -1.1998 0.6970 H 0 0 0 0 0 0 3.7956 -1.0663 1.3040 H 0 0 0 0 0 0 3.7520 3.0999 0.1755 H 0 0 0 0 0 0 6.1493 2.9591 -0.4346 H 0 0 0 0 0 0 1.8509 0.5690 -1.9265 H 0 0 0 0 0 0 2.0614 1.7628 -4.0922 H 0 0 0 0 0 0 1.6310 4.2110 -4.2170 H 0 0 0 0 0 0 0.9877 5.4681 -2.1673 H 0 0 0 0 0 0 0.7746 4.2844 0.0048 H 0 0 0 0 0 0 -2.3885 0.2511 2.0491 H 0 0 0 0 0 0 -2.1628 1.7489 2.9318 H 0 0 0 0 0 0 -3.7001 2.4947 0.1616 H 0 0 0 0 0 0 -5.0598 3.1809 -1.5781 H 0 0 0 0 0 0 -7.2779 3.9514 -2.4141 H 0 0 0 0 0 0 -6.8123 2.3381 2.3284 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 M END > ZINC03452235 > 18.9353 > 0.000108178 > 1 > ZINC03452235-1209 $$$$ ZINC03452311 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0348 0.4677 1.1411 C 0 0 0 0 0 0 -3.1449 1.7023 1.1844 C 0 0 0 0 0 0 -1.9391 1.5646 1.3661 O 0 0 0 0 0 0 -3.7687 2.8789 1.0000 N 0 0 0 0 0 0 -3.2296 4.1953 0.9883 C 0 0 0 0 0 0 -1.9657 4.5356 1.5259 C 0 0 0 0 0 0 -1.5087 5.8669 1.4923 C 0 0 0 0 0 0 -2.3067 6.8857 0.9203 C 0 0 0 0 0 0 -3.5744 6.5478 0.4030 C 0 0 0 0 0 0 -4.0310 5.2165 0.4370 C 0 0 0 0 0 0 -1.9235 8.2536 0.8655 N 0 0 0 0 0 0 -0.7115 8.8102 1.0323 C 0 0 0 0 0 0 0.3402 8.1887 1.1622 O 0 0 0 0 0 0 -0.6957 10.3103 0.9327 C 0 0 0 0 0 0 -1.7643 11.0894 1.4415 C 0 0 0 0 0 0 -1.7248 12.4961 1.3514 C 0 0 0 0 0 0 -0.6108 13.1270 0.7656 C 0 0 0 0 0 0 0.4652 12.3665 0.2719 C 0 0 0 0 0 0 0.4228 10.9604 0.3616 C 0 0 0 0 0 0 -0.5722 14.9112 0.6132 S 0 0 0 0 0 0 -1.6600 15.5064 1.4033 O 0 0 0 0 0 0 0.8146 15.3820 0.7258 O 0 0 0 0 0 0 -0.9873 15.1658 -1.0332 N 0 0 0 0 0 0 -1.9804 14.5847 -1.7265 C 0 0 0 0 0 0 -3.2874 14.5000 -1.1993 C 0 0 0 0 0 0 -4.3129 13.8819 -1.9409 C 0 0 0 0 0 0 -4.0382 13.3473 -3.2144 C 0 0 0 0 0 0 -2.7369 13.4345 -3.7461 C 0 0 0 0 0 0 -1.7100 14.0529 -3.0068 C 0 0 0 0 0 0 -0.1165 14.1371 -3.6714 Cl 0 0 0 0 0 0 -3.4447 -0.4304 1.3271 H 0 0 0 0 0 0 -4.8111 0.5262 1.9038 H 0 0 0 0 0 0 -4.5043 0.3673 0.1627 H 0 0 0 0 0 0 -4.7534 2.8114 0.8024 H 0 0 0 0 0 0 -1.3257 3.7941 1.9802 H 0 0 0 0 0 0 -0.5409 6.0782 1.9222 H 0 0 0 0 0 0 -4.2095 7.3055 -0.0318 H 0 0 0 0 0 0 -5.0039 4.9878 0.0276 H 0 0 0 0 0 0 -2.6518 8.9090 0.6384 H 0 0 0 0 0 0 -2.6134 10.6207 1.9180 H 0 0 0 0 0 0 -2.5375 13.0972 1.7337 H 0 0 0 0 0 0 1.3163 12.8663 -0.1684 H 0 0 0 0 0 0 1.2539 10.3751 -0.0091 H 0 0 0 0 0 0 -0.1643 15.3502 -1.5873 H 0 0 0 0 0 0 -3.5156 14.9198 -0.2298 H 0 0 0 0 0 0 -5.3125 13.8263 -1.5337 H 0 0 0 0 0 0 -4.8254 12.8764 -3.7861 H 0 0 0 0 0 0 -2.5229 13.0279 -4.7237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC03452311 > -14.7864 > 0.000134054 > 1 > ZINC03452311-1210 $$$$ ZINC03452380 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.6542 5.6765 -5.5234 C 0 0 0 0 0 0 -0.3969 5.9581 -4.7275 C 0 0 0 0 0 0 -0.4907 6.4003 -3.3932 C 0 0 0 0 0 0 0.6764 6.6623 -2.6515 C 0 0 0 0 0 0 1.9514 6.4733 -3.2275 C 0 0 0 0 0 0 2.0385 6.0453 -4.5716 C 0 0 0 0 0 0 0.8718 5.7874 -5.3170 C 0 0 0 0 0 0 3.0694 6.7023 -2.5048 N 0 0 0 0 0 0 4.1555 7.4797 -3.0879 C 0 0 0 0 0 0 3.3524 6.0865 -0.8997 S 0 0 0 0 0 0 2.5916 6.9592 0.0065 O 0 0 0 0 0 0 4.8122 5.9476 -0.7780 O 0 0 0 0 0 0 2.6169 4.4511 -0.9355 C 0 0 0 0 0 0 3.3432 3.3791 -1.4875 C 0 0 0 0 0 0 2.7562 2.1000 -1.5525 C 0 0 0 0 0 0 1.4478 1.8992 -1.0654 C 0 0 0 0 0 0 0.7210 2.9736 -0.4962 C 0 0 0 0 0 0 1.3146 4.2534 -0.4392 C 0 0 0 0 0 0 -0.6849 2.7913 -0.0051 C 0 0 0 0 0 0 -1.5069 3.6952 -0.1391 O 0 0 0 0 0 0 -0.9119 1.6195 0.6124 N 0 0 0 0 0 0 -2.1148 1.1087 1.1710 C 0 0 0 0 0 0 -3.2223 1.9156 1.5269 C 0 0 0 0 0 0 -4.3750 1.3352 2.0918 C 0 0 0 0 0 0 -4.4438 -0.0599 2.3070 C 0 0 0 0 0 0 -3.3291 -0.8584 1.9774 C 0 0 0 0 0 0 -2.1753 -0.2799 1.4140 C 0 0 0 0 0 0 -5.6588 -0.6932 2.9195 C 0 0 0 0 0 0 -5.5902 -1.7052 3.6061 O 0 0 0 0 0 0 -6.8248 -0.1397 2.6135 N 0 0 0 0 0 0 -1.4648 4.9469 -6.3111 H 0 0 0 0 0 0 -2.4386 5.2784 -4.8787 H 0 0 0 0 0 0 -2.0209 6.5938 -5.9844 H 0 0 0 0 0 0 -1.4565 6.5413 -2.9293 H 0 0 0 0 0 0 0.5824 7.0116 -1.6333 H 0 0 0 0 0 0 3.0019 5.8950 -5.0355 H 0 0 0 0 0 0 0.9569 5.4540 -6.3410 H 0 0 0 0 0 0 4.9271 6.8172 -3.4803 H 0 0 0 0 0 0 3.8081 8.1322 -3.8896 H 0 0 0 0 0 0 4.6128 8.1129 -2.3261 H 0 0 0 0 0 0 4.3404 3.5524 -1.8659 H 0 0 0 0 0 0 3.3058 1.2777 -1.9883 H 0 0 0 0 0 0 1.0035 0.9178 -1.1531 H 0 0 0 0 0 0 0.7696 5.0921 -0.0282 H 0 0 0 0 0 0 -0.1176 1.0024 0.6382 H 0 0 0 0 0 0 -3.2075 2.9869 1.3919 H 0 0 0 0 0 0 -5.1966 1.9771 2.3728 H 0 0 0 0 0 0 -3.3621 -1.9238 2.1600 H 0 0 0 0 0 0 -1.3398 -0.9195 1.1695 H 0 0 0 0 0 0 -6.8552 0.6516 1.9937 H 0 0 0 0 0 0 -7.6587 -0.5624 2.9865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03452380 > -22.9527 > 8.0329e-05 > 1 > ZINC03452380-1211 $$$$ ZINC03454656 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0436 0.3046 2.4464 C 0 0 0 0 0 0 -0.0446 -1.0512 1.7257 C 0 0 0 0 0 0 0.7020 -2.1035 2.5627 C 0 0 0 0 0 0 0.4975 -0.8988 0.2809 C 0 0 0 0 0 0 0.4591 -2.1589 -0.5070 N 0 0 0 0 0 0 -0.7403 -2.5248 -1.0402 C 0 0 0 0 0 0 -1.7836 -1.8828 -0.8912 O 0 0 0 0 0 0 -0.7569 -3.7857 -1.8526 C 0 0 0 0 0 0 -1.9438 -4.2635 -2.4511 C 0 0 0 0 0 0 -1.9219 -5.4505 -3.2096 C 0 0 0 0 0 0 -0.7164 -6.1595 -3.3706 C 0 0 0 0 0 0 0.4666 -5.6817 -2.7732 C 0 0 0 0 0 0 0.4512 -4.4940 -2.0122 C 0 0 0 0 0 0 1.6352 -4.0397 -1.4256 N 0 0 0 0 0 0 1.6341 -2.9472 -0.7205 C 0 0 0 0 0 0 3.1496 -2.3173 0.0920 S 0 0 0 0 0 0 4.3715 -3.5737 -0.4030 C 0 0 0 0 0 0 5.7718 -3.3378 0.1593 C 0 0 0 0 0 0 6.7449 -3.6671 -0.5140 O 0 0 0 0 0 0 5.8447 -2.7778 1.3807 N 0 0 0 0 0 0 6.9896 -2.4454 2.1534 C 0 0 0 0 0 0 8.2606 -3.0396 1.9671 C 0 0 0 0 0 0 9.3457 -2.6724 2.7871 C 0 0 0 0 0 0 9.1805 -1.7052 3.8043 C 0 0 0 0 0 0 7.9062 -1.1358 4.0070 C 0 0 0 0 0 0 6.8202 -1.5018 3.1884 C 0 0 0 0 0 0 10.3224 -1.3115 4.6946 C 0 0 0 0 0 0 10.1528 -0.9631 5.8565 O 0 0 0 0 0 0 11.5228 -1.2889 4.1306 N 0 0 0 0 0 0 -0.6883 -7.6129 -4.2987 Cl 0 0 0 0 0 0 0.9673 0.6976 2.5595 H 0 0 0 0 0 0 -0.6278 1.0431 1.8960 H 0 0 0 0 0 0 -0.4816 0.2230 3.4418 H 0 0 0 0 0 0 -1.0860 -1.3723 1.6628 H 0 0 0 0 0 0 0.6477 -3.0938 2.1107 H 0 0 0 0 0 0 1.7526 -1.8428 2.6888 H 0 0 0 0 0 0 0.2656 -2.1870 3.5587 H 0 0 0 0 0 0 -0.1187 -0.1570 -0.2326 H 0 0 0 0 0 0 1.4656 -0.4042 0.2888 H 0 0 0 0 0 0 -2.8705 -3.7201 -2.3292 H 0 0 0 0 0 0 -2.8283 -5.8179 -3.6684 H 0 0 0 0 0 0 1.3866 -6.2331 -2.9027 H 0 0 0 0 0 0 4.0330 -4.5578 -0.0779 H 0 0 0 0 0 0 4.4299 -3.6003 -1.4919 H 0 0 0 0 0 0 4.9588 -2.4930 1.7680 H 0 0 0 0 0 0 8.4244 -3.7912 1.2091 H 0 0 0 0 0 0 10.2999 -3.1547 2.6355 H 0 0 0 0 0 0 7.7639 -0.4119 4.7975 H 0 0 0 0 0 0 5.8576 -1.0443 3.3650 H 0 0 0 0 0 0 11.6205 -1.5147 3.1554 H 0 0 0 0 0 0 12.3033 -0.9981 4.6956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03454656 > -19.6387 > 0.000131068 > 1 > ZINC03454656-1212 $$$$ ZINC03455080 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.7670 10.0890 3.3605 C 0 0 0 0 0 0 2.1164 10.6794 2.9859 C 0 0 0 0 0 0 2.2020 12.0527 2.6719 C 0 0 0 0 0 0 3.4368 12.6278 2.3190 C 0 0 0 0 0 0 4.5949 11.8308 2.2816 C 0 0 0 0 0 0 4.5168 10.4611 2.5950 C 0 0 0 0 0 0 3.2801 9.8714 2.9412 C 0 0 0 0 0 0 3.1913 8.5659 3.2688 N 0 0 0 0 0 0 3.7273 7.3984 2.7815 C 0 0 0 0 0 0 3.1968 6.3175 3.3215 N 0 0 0 0 0 0 3.7303 5.2010 2.8340 C 0 0 0 0 0 0 4.6830 5.0929 1.9141 N 0 0 0 0 0 0 5.0797 6.2705 1.4839 C 0 0 0 0 0 0 4.6755 7.4641 1.8583 N 0 0 0 0 0 0 6.0463 6.2441 0.5311 N 0 0 0 0 0 0 3.1618 3.9049 3.3622 C 0 0 0 0 0 0 1.7087 3.4438 2.3787 S 0 0 0 0 0 0 1.1916 1.9153 3.2350 C 0 0 0 0 0 0 1.8228 1.4505 4.2726 N 0 0 0 0 0 0 1.3980 0.2608 4.8692 C 0 0 0 0 0 0 2.0865 -0.2291 5.9979 C 0 0 0 0 0 0 1.6795 -1.4295 6.6122 C 0 0 0 0 0 0 0.5815 -2.1473 6.1003 C 0 0 0 0 0 0 -0.1098 -1.6625 4.9730 C 0 0 0 0 0 0 0.2984 -0.4587 4.3581 C 0 0 0 0 0 0 -0.4156 0.0905 3.1591 C 0 0 0 0 0 0 -1.3754 -0.5228 2.6832 O 0 0 0 0 0 0 0.0479 1.2727 2.6663 N 0 0 0 0 0 0 -0.6680 1.8732 1.5132 C 0 0 0 0 0 0 -0.0669 1.4358 0.1614 C 0 0 0 0 0 0 -0.8139 2.0358 -1.0355 C 0 0 0 0 0 0 -0.1820 1.6171 -2.2256 O 0 0 0 0 0 0 0.7771 9.7450 4.3948 H 0 0 0 0 0 0 -0.0320 10.8233 3.2574 H 0 0 0 0 0 0 0.5289 9.2443 2.7133 H 0 0 0 0 0 0 1.3192 12.6744 2.6993 H 0 0 0 0 0 0 3.4957 13.6796 2.0786 H 0 0 0 0 0 0 5.5457 12.2675 2.0142 H 0 0 0 0 0 0 5.4183 9.8667 2.5678 H 0 0 0 0 0 0 2.4196 8.3613 3.8779 H 0 0 0 0 0 0 6.5107 7.1109 0.3179 H 0 0 0 0 0 0 6.5196 5.3718 0.3686 H 0 0 0 0 0 0 2.8811 4.0226 4.4094 H 0 0 0 0 0 0 3.9108 3.1138 3.3099 H 0 0 0 0 0 0 2.9313 0.3141 6.3963 H 0 0 0 0 0 0 2.2113 -1.8002 7.4763 H 0 0 0 0 0 0 0.2693 -3.0688 6.5705 H 0 0 0 0 0 0 -0.9528 -2.2138 4.5799 H 0 0 0 0 0 0 -0.7294 2.9584 1.5824 H 0 0 0 0 0 0 -1.7207 1.5839 1.5279 H 0 0 0 0 0 0 -0.0901 0.3471 0.0868 H 0 0 0 0 0 0 0.9840 1.7216 0.1055 H 0 0 0 0 0 0 -1.8554 1.7103 -1.0415 H 0 0 0 0 0 0 -0.8081 3.1258 -0.9878 H 0 0 0 0 0 0 -0.6578 1.9604 -2.9679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03455080 > -208.927 > 0.00012073 > 1 > ZINC03455080-1213 $$$$ ZINC03456434 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.0428 3.3505 2.4635 C 0 0 0 0 0 0 8.2576 4.4158 1.6746 C 0 0 1 0 0 0 7.4656 4.8442 2.2890 H 0 0 0 0 0 0 9.1650 5.5982 1.2977 C 0 0 0 0 0 0 9.8560 6.1380 2.1602 O 0 0 0 0 0 0 9.1403 5.9613 0.0045 N 0 0 0 0 0 0 9.8478 6.9928 -0.6673 C 0 0 0 0 0 0 9.9433 6.9008 -2.0738 C 0 0 0 0 0 0 10.6178 7.8953 -2.8098 C 0 0 0 0 0 0 11.1890 8.9920 -2.1397 C 0 0 0 0 0 0 11.0932 9.1040 -0.7402 C 0 0 0 0 0 0 10.4201 8.1078 -0.0046 C 0 0 0 0 0 0 12.0522 10.2392 -3.0912 S 0 0 0 0 0 0 11.2463 10.6060 -4.2624 O 0 0 0 0 0 0 12.5800 11.2574 -2.1741 O 0 0 0 0 0 0 13.4014 9.3893 -3.6758 N 0 0 0 0 0 0 7.7241 3.8458 0.4733 O 0 0 0 0 0 0 6.5820 3.0741 0.5239 C 0 0 0 0 0 0 5.8303 2.8142 1.6966 C 0 0 0 0 0 0 4.6720 2.0141 1.6399 C 0 0 0 0 0 0 4.2320 1.4661 0.4155 C 0 0 0 0 0 0 4.9908 1.7131 -0.7514 C 0 0 0 0 0 0 6.1484 2.5130 -0.6933 C 0 0 0 0 0 0 3.0086 0.6090 0.3945 C 0 0 0 0 0 0 2.7212 -0.1039 1.3567 O 0 0 0 0 0 0 2.1469 0.6393 -0.8239 C 0 0 0 0 0 0 1.4768 -0.5389 -1.2247 C 0 0 0 0 0 0 0.6468 -0.5380 -2.3632 C 0 0 0 0 0 0 0.4713 0.6449 -3.1058 C 0 0 0 0 0 0 1.1202 1.8284 -2.7060 C 0 0 0 0 0 0 1.9502 1.8278 -1.5675 C 0 0 0 0 0 0 9.4524 3.7669 3.3847 H 0 0 0 0 0 0 8.4169 2.5033 2.7394 H 0 0 0 0 0 0 9.8768 2.9655 1.8762 H 0 0 0 0 0 0 8.5659 5.3502 -0.5590 H 0 0 0 0 0 0 9.5069 6.0646 -2.6008 H 0 0 0 0 0 0 10.7016 7.8310 -3.8852 H 0 0 0 0 0 0 11.5306 9.9535 -0.2361 H 0 0 0 0 0 0 10.3491 8.2253 1.0667 H 0 0 0 0 0 0 13.8246 9.9438 -4.4166 H 0 0 0 0 0 0 14.0578 9.2587 -2.9095 H 0 0 0 0 0 0 6.1190 3.2069 2.6591 H 0 0 0 0 0 0 4.1161 1.8193 2.5471 H 0 0 0 0 0 0 4.6947 1.2845 -1.6987 H 0 0 0 0 0 0 6.7155 2.6925 -1.5950 H 0 0 0 0 0 0 1.5999 -1.4505 -0.6557 H 0 0 0 0 0 0 0.1414 -1.4447 -2.6637 H 0 0 0 0 0 0 -0.1676 0.6460 -3.9773 H 0 0 0 0 0 0 0.9761 2.7390 -3.2700 H 0 0 0 0 0 0 2.4289 2.7488 -1.2654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03456434 > 2_S_17_4_1_3 > 9.66032 > 0.000103975 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03456434-1214 $$$$ ZINC03456436 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.1019 5.4410 -2.3020 C 0 0 0 0 0 0 7.6341 5.8241 -0.8850 C 0 0 2 0 0 0 6.7748 6.4931 -0.9311 H 0 0 0 0 0 0 8.7253 6.6146 -0.1452 C 0 0 0 0 0 0 9.2163 7.6127 -0.6696 O 0 0 0 0 0 0 9.0576 6.1503 1.0710 N 0 0 0 0 0 0 10.0031 6.6397 2.0110 C 0 0 0 0 0 0 9.8894 6.1757 3.3406 C 0 0 0 0 0 0 10.7988 6.6060 4.3272 C 0 0 0 0 0 0 11.8332 7.4943 3.9823 C 0 0 0 0 0 0 11.9664 7.9579 2.6604 C 0 0 0 0 0 0 11.0551 7.5287 1.6746 C 0 0 0 0 0 0 12.9715 8.0393 5.2524 S 0 0 0 0 0 0 13.4290 6.8806 6.0294 O 0 0 0 0 0 0 13.9217 8.9915 4.6636 O 0 0 0 0 0 0 11.9707 8.9492 6.2796 N 0 0 0 0 0 0 7.3267 4.6465 -0.1293 O 0 0 0 0 0 0 6.1339 3.9856 -0.3354 C 0 0 0 0 0 0 5.1087 4.4176 -1.2129 C 0 0 0 0 0 0 3.9221 3.6701 -1.3477 C 0 0 0 0 0 0 3.7349 2.4746 -0.6202 C 0 0 0 0 0 0 4.7509 2.0532 0.2678 C 0 0 0 0 0 0 5.9368 2.8010 0.4012 C 0 0 0 0 0 0 2.4582 1.7150 -0.7760 C 0 0 0 0 0 0 1.3970 2.3024 -0.9895 O 0 0 0 0 0 0 2.5040 0.2272 -0.6638 C 0 0 0 0 0 0 1.4007 -0.4569 -0.1047 C 0 0 0 0 0 0 1.4096 -1.8616 0.0031 C 0 0 0 0 0 0 2.5187 -2.5962 -0.4570 C 0 0 0 0 0 0 3.6158 -1.9267 -1.0312 C 0 0 0 0 0 0 3.6070 -0.5220 -1.1393 C 0 0 0 0 0 0 7.3390 4.8882 -2.8477 H 0 0 0 0 0 0 8.3438 6.3283 -2.8886 H 0 0 0 0 0 0 8.9956 4.8177 -2.2628 H 0 0 0 0 0 0 8.5095 5.3461 1.3425 H 0 0 0 0 0 0 9.1008 5.4913 3.6184 H 0 0 0 0 0 0 10.7167 6.2613 5.3480 H 0 0 0 0 0 0 12.7679 8.6359 2.4051 H 0 0 0 0 0 0 11.1898 7.8894 0.6657 H 0 0 0 0 0 0 12.4718 9.1010 7.1520 H 0 0 0 0 0 0 11.7660 9.8373 5.8273 H 0 0 0 0 0 0 5.2003 5.3186 -1.7992 H 0 0 0 0 0 0 3.1480 4.0184 -2.0181 H 0 0 0 0 0 0 4.6259 1.1559 0.8577 H 0 0 0 0 0 0 6.7053 2.4615 1.0804 H 0 0 0 0 0 0 0.5410 0.0989 0.2447 H 0 0 0 0 0 0 0.5628 -2.3754 0.4353 H 0 0 0 0 0 0 2.5241 -3.6739 -0.3767 H 0 0 0 0 0 0 4.4623 -2.4919 -1.3945 H 0 0 0 0 0 0 4.4511 -0.0248 -1.5967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03456436 > 2_R_17_4_1_3 > 9.66868 > 9.41536e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03456436-1215 $$$$ ZINC03457664 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.4731 4.6903 -3.5111 C 0 0 0 0 0 0 -3.2798 4.0943 -4.2823 C 0 0 1 0 0 0 -3.6344 3.2535 -4.8787 H 0 0 0 0 0 0 -2.7337 5.0928 -5.3180 C 0 0 0 0 0 0 -3.5188 5.7412 -6.0076 O 0 0 0 0 0 0 -1.3960 5.1989 -5.3984 N 0 0 0 0 0 0 -0.5952 6.0172 -6.2387 C 0 0 0 0 0 0 -1.0559 6.5825 -7.4515 C 0 0 0 0 0 0 -0.1958 7.3699 -8.2421 C 0 0 0 0 0 0 1.1362 7.6080 -7.8338 C 0 0 0 0 0 0 1.6015 7.0195 -6.6395 C 0 0 0 0 0 0 0.7432 6.2315 -5.8482 C 0 0 0 0 0 0 2.0684 8.4354 -8.6692 C 0 0 0 0 0 0 3.2762 8.2324 -8.6945 O 0 0 0 0 0 0 1.5209 9.4515 -9.3230 N 0 0 0 0 0 0 -1.9985 3.4822 -3.1214 S 0 0 0 0 0 0 -2.7430 1.9827 -2.5531 C 0 0 0 0 0 0 -3.7721 1.3757 -3.1439 N 0 0 0 0 0 0 -4.0379 0.2684 -2.3758 N 0 0 0 0 0 0 -3.1388 0.2794 -1.3874 C 0 0 0 0 0 0 -2.3006 1.3395 -1.4529 N 0 0 0 0 0 0 -1.2206 1.7236 -0.5539 C 0 0 0 0 0 0 0.1518 1.4199 -1.1246 C 0 0 0 0 0 0 1.0940 2.3453 -1.3601 C 0 0 0 0 0 0 -3.1228 -0.7555 -0.3567 C 0 0 0 0 0 0 -1.9484 -1.4908 -0.0840 C 0 0 0 0 0 0 -1.9487 -2.4834 0.9165 C 0 0 0 0 0 0 -3.1236 -2.7496 1.6455 C 0 0 0 0 0 0 -4.2999 -2.0261 1.3714 C 0 0 0 0 0 0 -4.2998 -1.0333 0.3712 C 0 0 0 0 0 0 -3.1217 -3.9629 2.8704 Cl 0 0 0 0 0 0 -5.2597 5.0217 -4.1905 H 0 0 0 0 0 0 -4.9208 3.9580 -2.8401 H 0 0 0 0 0 0 -4.1682 5.5505 -2.9147 H 0 0 0 0 0 0 -0.9079 4.6503 -4.7053 H 0 0 0 0 0 0 -2.0630 6.4138 -7.8028 H 0 0 0 0 0 0 -0.5679 7.7735 -9.1720 H 0 0 0 0 0 0 2.6255 7.1762 -6.3297 H 0 0 0 0 0 0 1.1253 5.7973 -4.9359 H 0 0 0 0 0 0 0.5362 9.6325 -9.2276 H 0 0 0 0 0 0 2.1264 10.0434 -9.8670 H 0 0 0 0 0 0 -1.3377 1.2091 0.3998 H 0 0 0 0 0 0 -1.3131 2.7890 -0.3378 H 0 0 0 0 0 0 0.3686 0.3856 -1.3499 H 0 0 0 0 0 0 0.9217 3.3917 -1.1517 H 0 0 0 0 0 0 2.0560 2.0692 -1.7679 H 0 0 0 0 0 0 -1.0479 -1.3036 -0.6484 H 0 0 0 0 0 0 -1.0503 -3.0464 1.1238 H 0 0 0 0 0 0 -5.2025 -2.2361 1.9268 H 0 0 0 0 0 0 -5.2058 -0.4837 0.1570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03457664 > 2_S_16_4_1_3 > -20.0434 > 0.000118685 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03457664-1216 $$$$ ZINC03457667 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.2218 -4.5149 -2.1810 C 0 0 0 0 0 0 2.2329 -4.4217 -1.0034 C 0 0 2 0 0 0 1.3687 -5.0465 -1.2304 H 0 0 0 0 0 0 1.6588 -3.0006 -0.8700 C 0 0 0 0 0 0 1.2944 -2.3999 -1.8787 O 0 0 0 0 0 0 1.5691 -2.5048 0.3764 N 0 0 0 0 0 0 1.0858 -1.2458 0.8230 C 0 0 0 0 0 0 0.9915 -0.1036 -0.0070 C 0 0 0 0 0 0 0.5241 1.1180 0.5159 C 0 0 0 0 0 0 0.1373 1.2200 1.8682 C 0 0 0 0 0 0 0.2552 0.0861 2.7033 C 0 0 0 0 0 0 0.7270 -1.1353 2.1831 C 0 0 0 0 0 0 -0.3481 2.5331 2.4073 C 0 0 0 0 0 0 0.0701 3.6060 1.9906 O 0 0 0 0 0 0 -1.3119 2.4690 3.3164 N 0 0 0 0 0 0 3.0022 -5.0471 0.5382 S 0 0 0 0 0 0 3.0364 -6.7724 0.1741 C 0 0 0 0 0 0 2.0564 -7.4223 -0.4515 N 0 0 0 0 0 0 2.4786 -8.7276 -0.5342 N 0 0 0 0 0 0 3.6730 -8.7689 0.0645 C 0 0 0 0 0 0 4.0737 -7.5602 0.5204 N 0 0 0 0 0 0 5.3158 -7.1863 1.1829 C 0 0 0 0 0 0 5.1644 -7.0646 2.6867 C 0 0 0 0 0 0 5.8918 -7.7509 3.5811 C 0 0 0 0 0 0 4.4361 -10.0085 0.1715 C 0 0 0 0 0 0 4.8650 -10.4842 1.4295 C 0 0 0 0 0 0 5.6057 -11.6795 1.5210 C 0 0 0 0 0 0 5.9159 -12.4074 0.3562 C 0 0 0 0 0 0 5.4816 -11.9425 -0.9000 C 0 0 0 0 0 0 4.7410 -10.7469 -0.9919 C 0 0 0 0 0 0 6.8242 -13.8684 0.4693 Cl 0 0 0 0 0 0 3.5419 -5.5421 -2.3529 H 0 0 0 0 0 0 2.7687 -4.1647 -3.1098 H 0 0 0 0 0 0 4.1104 -3.9098 -1.9996 H 0 0 0 0 0 0 1.8673 -3.1529 1.0904 H 0 0 0 0 0 0 1.2832 -0.1358 -1.0463 H 0 0 0 0 0 0 0.4618 1.9852 -0.1270 H 0 0 0 0 0 0 0.0005 0.1488 3.7509 H 0 0 0 0 0 0 0.8096 -1.9884 2.8407 H 0 0 0 0 0 0 -1.6890 1.5756 3.5814 H 0 0 0 0 0 0 -1.6823 3.3360 3.6687 H 0 0 0 0 0 0 6.0911 -7.9112 0.9324 H 0 0 0 0 0 0 5.6517 -6.2295 0.7813 H 0 0 0 0 0 0 4.4174 -6.3666 3.0400 H 0 0 0 0 0 0 6.6516 -8.4545 3.2717 H 0 0 0 0 0 0 5.7378 -7.6169 4.6425 H 0 0 0 0 0 0 4.6162 -9.9374 2.3268 H 0 0 0 0 0 0 5.9326 -12.0435 2.4842 H 0 0 0 0 0 0 5.7143 -12.5058 -1.7920 H 0 0 0 0 0 0 4.4018 -10.3945 -1.9559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03457667 > 2_R_16_4_1_3 > -19.6178 > 0.000121359 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03457667-1217 $$$$ ZINC03457753 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.3253 2.9946 -4.1485 C 0 0 0 0 0 0 -1.7928 2.9056 -4.1492 C 0 0 0 0 0 0 -1.1982 3.7024 -2.9750 C 0 0 0 0 0 0 -1.3336 1.4307 -4.1878 C 0 0 0 0 0 0 0.1108 1.2583 -4.0776 N 0 0 0 0 0 0 1.0474 1.3517 -5.0465 C 0 0 0 0 0 0 2.2822 1.0920 -4.6067 N 0 0 0 0 0 0 2.1557 0.8266 -3.2641 N 0 0 0 0 0 0 0.8540 0.9383 -2.9984 C 0 0 0 0 0 0 0.1435 0.6766 -1.4038 S 0 0 0 0 0 0 1.6737 0.6652 -0.4040 C 0 0 0 0 0 0 1.4532 0.5541 1.1050 C 0 0 0 0 0 0 2.4131 0.6966 1.8583 O 0 0 0 0 0 0 0.1949 0.3120 1.5125 N 0 0 0 0 0 0 -0.3249 0.1627 2.8261 C 0 0 0 0 0 0 0.4714 -0.1446 3.9551 C 0 0 0 0 0 0 -0.1203 -0.2932 5.2249 C 0 0 0 0 0 0 -1.5151 -0.1345 5.3892 C 0 0 0 0 0 0 -2.3102 0.1432 4.2580 C 0 0 0 0 0 0 -1.7203 0.2917 2.9876 C 0 0 0 0 0 0 -2.1623 -0.2994 6.7329 C 0 0 0 0 0 0 -3.3055 -0.7208 6.8593 O 0 0 0 0 0 0 -1.4531 0.1092 7.7767 N 0 0 0 0 0 0 0.7710 1.6583 -6.4415 C 0 0 0 0 0 0 0.6006 0.6048 -7.3644 C 0 0 0 0 0 0 0.3359 0.8863 -8.7195 C 0 0 0 0 0 0 0.2459 2.2230 -9.1548 C 0 0 0 0 0 0 0.4242 3.2762 -8.2360 C 0 0 0 0 0 0 0.6896 2.9970 -6.8814 C 0 0 0 0 0 0 0.8535 4.0207 -6.0097 F 0 0 0 0 0 0 -3.7505 2.5467 -3.2497 H 0 0 0 0 0 0 -3.6597 4.0319 -4.1909 H 0 0 0 0 0 0 -3.7516 2.4803 -5.0105 H 0 0 0 0 0 0 -1.4501 3.3873 -5.0650 H 0 0 0 0 0 0 -1.5599 4.7312 -2.9777 H 0 0 0 0 0 0 -1.4679 3.2613 -2.0151 H 0 0 0 0 0 0 -0.1101 3.7521 -3.0290 H 0 0 0 0 0 0 -1.6633 0.9617 -5.1157 H 0 0 0 0 0 0 -1.8146 0.8678 -3.3877 H 0 0 0 0 0 0 2.3051 -0.1666 -0.7182 H 0 0 0 0 0 0 2.2334 1.5811 -0.5980 H 0 0 0 0 0 0 -0.4763 0.2888 0.7585 H 0 0 0 0 0 0 1.5386 -0.2847 3.8690 H 0 0 0 0 0 0 0.5085 -0.5460 6.0656 H 0 0 0 0 0 0 -3.3811 0.2439 4.3685 H 0 0 0 0 0 0 -2.3536 0.5095 2.1400 H 0 0 0 0 0 0 -0.5436 0.5139 7.6331 H 0 0 0 0 0 0 -1.8734 0.0405 8.6886 H 0 0 0 0 0 0 0.6801 -0.4196 -7.0296 H 0 0 0 0 0 0 0.2077 0.0774 -9.4252 H 0 0 0 0 0 0 0.0462 2.4416 -10.1942 H 0 0 0 0 0 0 0.3611 4.3026 -8.5665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC03457753 > -20.4674 > 0.000104591 > 1 > ZINC03457753-1218 $$$$ ZINC03460552 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.9288 4.9061 1.5760 C 0 0 0 0 0 0 5.9746 3.6331 0.7934 C 0 0 0 0 0 0 4.9710 2.9144 0.2117 C 0 0 0 0 0 0 5.5401 1.7720 -0.4218 C 0 0 0 0 0 0 6.8983 1.8198 -0.2078 C 0 0 0 0 0 0 7.1628 2.9653 0.5389 N 0 0 0 0 0 0 8.4333 3.3946 0.9757 C 0 0 0 0 0 0 9.2123 4.2328 0.1535 C 0 0 0 0 0 0 10.4815 4.6615 0.5901 C 0 0 0 0 0 0 10.9694 4.2515 1.8472 C 0 0 0 0 0 0 10.1893 3.4128 2.6683 C 0 0 0 0 0 0 8.9200 2.9836 2.2326 C 0 0 0 0 0 0 7.9937 0.8850 -0.6400 C 0 0 0 0 0 0 4.8576 0.6960 -1.1847 C 0 0 0 0 0 0 5.4405 -0.2544 -1.7068 O 0 0 0 0 0 0 3.5332 0.8883 -1.2339 O 0 0 0 0 0 0 2.7148 -0.0477 -1.9294 C 0 0 0 0 0 0 1.2451 0.3722 -1.8364 C 0 0 0 0 0 0 0.3806 -0.3619 -2.3092 O 0 0 0 0 0 0 0.9942 1.5395 -1.2160 N 0 0 0 0 0 0 -0.2419 2.1912 -0.9639 C 0 0 0 0 0 0 -0.2531 3.1874 0.0378 C 0 0 0 0 0 0 -1.4393 3.8877 0.3344 C 0 0 0 0 0 0 -2.6162 3.6003 -0.3801 C 0 0 0 0 0 0 -2.6189 2.6187 -1.3884 C 0 0 0 0 0 0 -1.4325 1.9172 -1.6832 C 0 0 0 0 0 0 -4.1161 4.4928 0.0194 S 0 0 0 0 0 0 -3.8145 5.9240 0.1481 O 0 0 0 0 0 0 -5.2009 4.0123 -0.8458 O 0 0 0 0 0 0 -4.4760 3.9291 1.5806 N 0 0 0 0 0 0 6.3147 4.7569 2.5847 H 0 0 0 0 0 0 6.5273 5.6802 1.0953 H 0 0 0 0 0 0 4.9074 5.2770 1.6598 H 0 0 0 0 0 0 3.9257 3.1826 0.2360 H 0 0 0 0 0 0 8.8328 4.5425 -0.8095 H 0 0 0 0 0 0 11.0799 5.3037 -0.0397 H 0 0 0 0 0 0 11.9433 4.5801 2.1815 H 0 0 0 0 0 0 10.5639 3.0977 3.6314 H 0 0 0 0 0 0 8.3175 2.3395 2.8565 H 0 0 0 0 0 0 8.0377 0.8243 -1.7275 H 0 0 0 0 0 0 8.9792 1.1899 -0.2906 H 0 0 0 0 0 0 7.8115 -0.1202 -0.2595 H 0 0 0 0 0 0 2.8243 -1.0461 -1.5016 H 0 0 0 0 0 0 3.0009 -0.1008 -2.9814 H 0 0 0 0 0 0 1.8244 1.9724 -0.8376 H 0 0 0 0 0 0 0.6443 3.4199 0.5930 H 0 0 0 0 0 0 -1.4599 4.6472 1.1028 H 0 0 0 0 0 0 -3.5270 2.4103 -1.9354 H 0 0 0 0 0 0 -1.4596 1.1793 -2.4714 H 0 0 0 0 0 0 -5.1722 4.5508 1.9858 H 0 0 0 0 0 0 -4.8438 2.9834 1.5058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03460552 > -21.1014 > 0.00012018 > 1 > ZINC03460552-1219 $$$$ ZINC03460731 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.9760 5.0340 1.3069 C 0 0 0 0 0 0 5.9996 3.6892 0.6540 C 0 0 0 0 0 0 4.9815 2.9318 0.1521 C 0 0 0 0 0 0 5.5293 1.7251 -0.3711 C 0 0 0 0 0 0 6.8896 1.7728 -0.1705 C 0 0 0 0 0 0 7.1762 2.9822 0.4579 N 0 0 0 0 0 0 8.4560 3.4336 0.8401 C 0 0 0 0 0 0 9.2585 4.1327 -0.0838 C 0 0 0 0 0 0 10.5373 4.5838 0.2995 C 0 0 0 0 0 0 11.0105 4.3355 1.6027 C 0 0 0 0 0 0 10.2076 3.6361 2.5246 C 0 0 0 0 0 0 8.9283 3.1839 2.1443 C 0 0 0 0 0 0 12.2382 4.7694 1.9694 F 0 0 0 0 0 0 7.9673 0.7825 -0.5153 C 0 0 0 0 0 0 4.8256 0.5910 -1.0228 C 0 0 0 0 0 0 5.3922 -0.4099 -1.4615 O 0 0 0 0 0 0 3.5027 0.7929 -1.0737 O 0 0 0 0 0 0 2.6663 -0.1939 -1.6711 C 0 0 0 0 0 0 1.2013 0.2456 -1.5950 C 0 0 0 0 0 0 0.3258 -0.5131 -2.0043 O 0 0 0 0 0 0 0.9665 1.4570 -1.0586 N 0 0 0 0 0 0 -0.2617 2.1365 -0.8437 C 0 0 0 0 0 0 -0.2559 3.2011 0.0850 C 0 0 0 0 0 0 -1.4334 3.9318 0.3400 C 0 0 0 0 0 0 -2.6185 3.6058 -0.3437 C 0 0 0 0 0 0 -2.6380 2.5555 -1.2801 C 0 0 0 0 0 0 -1.4604 1.8236 -1.5331 C 0 0 0 0 0 0 -4.1069 4.5392 0.0019 S 0 0 0 0 0 0 -3.7877 5.9718 0.0424 O 0 0 0 0 0 0 -5.1988 4.0197 -0.8312 O 0 0 0 0 0 0 -4.4707 4.0765 1.5949 N 0 0 0 0 0 0 6.3522 4.9778 2.3286 H 0 0 0 0 0 0 6.5923 5.7454 0.7566 H 0 0 0 0 0 0 4.9619 5.4315 1.3457 H 0 0 0 0 0 0 3.9402 3.2168 0.1560 H 0 0 0 0 0 0 8.8906 4.3197 -1.0821 H 0 0 0 0 0 0 11.1583 5.1199 -0.4025 H 0 0 0 0 0 0 10.5771 3.4484 3.5218 H 0 0 0 0 0 0 8.3088 2.6458 2.8468 H 0 0 0 0 0 0 8.0273 0.6432 -1.5948 H 0 0 0 0 0 0 8.9543 1.0857 -0.1687 H 0 0 0 0 0 0 7.7530 -0.1883 -0.0681 H 0 0 0 0 0 0 2.7741 -1.1512 -1.1577 H 0 0 0 0 0 0 2.9363 -0.3431 -2.7181 H 0 0 0 0 0 0 1.8039 1.9092 -0.7209 H 0 0 0 0 0 0 0.6478 3.4637 0.6158 H 0 0 0 0 0 0 -1.4411 4.7439 1.0528 H 0 0 0 0 0 0 -3.5522 2.3177 -1.8045 H 0 0 0 0 0 0 -1.5002 1.0322 -2.2670 H 0 0 0 0 0 0 -4.8505 3.1327 1.5786 H 0 0 0 0 0 0 -5.1582 4.7305 1.9623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03460731 > -26.076 > 0.000106494 > 1 > ZINC03460731-1220 $$$$ ZINC03462540 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.0294 -5.3510 -4.0334 C 0 0 0 0 0 0 -4.8583 -4.3798 -4.0903 C 0 0 0 0 0 0 -4.4969 -3.9384 -5.1773 O 0 0 0 0 0 0 -4.2805 -4.0885 -2.9122 N 0 0 0 0 0 0 -3.1898 -3.2171 -2.6444 C 0 0 0 0 0 0 -2.4748 -3.4177 -1.4455 C 0 0 0 0 0 0 -1.3954 -2.5796 -1.1064 C 0 0 0 0 0 0 -1.0245 -1.5121 -1.9499 C 0 0 0 0 0 0 -1.7423 -1.3060 -3.1513 C 0 0 0 0 0 0 -2.8188 -2.1469 -3.4920 C 0 0 0 0 0 0 0.0870 -0.7196 -1.5567 N 0 0 0 0 0 0 0.4206 0.5221 -1.9457 C 0 0 0 0 0 0 -0.2694 1.2499 -2.6560 O 0 0 0 0 0 0 1.6949 1.0400 -1.3475 C 0 0 0 0 0 0 2.8231 0.2001 -1.1801 C 0 0 0 0 0 0 4.0244 0.7139 -0.6485 C 0 0 0 0 0 0 4.1117 2.0738 -0.2903 C 0 0 0 0 0 0 2.9939 2.9114 -0.4672 C 0 0 0 0 0 0 1.7919 2.4030 -0.9924 C 0 0 0 0 0 0 3.1003 4.6537 -0.0624 S 0 0 0 0 0 0 1.8781 5.0456 0.6556 O 0 0 0 0 0 0 4.4351 4.9606 0.4747 O 0 0 0 0 0 0 3.0259 5.4349 -1.6171 N 0 0 0 0 0 0 2.5819 6.8240 -1.6447 C 0 0 0 0 0 0 3.7385 7.7943 -1.5146 C 0 0 0 0 0 0 4.0312 8.7540 -2.4053 C 0 0 0 0 0 0 3.5088 4.8909 -2.7517 C 0 0 0 0 0 0 2.6593 4.6762 -3.8586 C 0 0 0 0 0 0 3.1633 4.0949 -5.0382 C 0 0 0 0 0 0 4.5215 3.7323 -5.1213 C 0 0 0 0 0 0 5.3754 3.9526 -4.0235 C 0 0 0 0 0 0 4.8705 4.5311 -2.8429 C 0 0 0 0 0 0 -6.8172 -4.9657 -3.3862 H 0 0 0 0 0 0 -6.4498 -5.4951 -5.0293 H 0 0 0 0 0 0 -5.7049 -6.3217 -3.6591 H 0 0 0 0 0 0 -4.6419 -4.5923 -2.1192 H 0 0 0 0 0 0 -2.7415 -4.2230 -0.7770 H 0 0 0 0 0 0 -0.8619 -2.7619 -0.1851 H 0 0 0 0 0 0 -1.4837 -0.5098 -3.8337 H 0 0 0 0 0 0 -3.3508 -1.9464 -4.4103 H 0 0 0 0 0 0 0.6926 -1.1151 -0.8572 H 0 0 0 0 0 0 2.7851 -0.8384 -1.4780 H 0 0 0 0 0 0 4.8842 0.0702 -0.5283 H 0 0 0 0 0 0 5.0297 2.4831 0.1064 H 0 0 0 0 0 0 0.9536 3.0718 -1.1325 H 0 0 0 0 0 0 2.0242 7.0293 -2.5589 H 0 0 0 0 0 0 1.8880 7.0152 -0.8260 H 0 0 0 0 0 0 4.3520 7.6824 -0.6309 H 0 0 0 0 0 0 4.8716 9.4149 -2.2513 H 0 0 0 0 0 0 3.4401 8.8926 -3.2987 H 0 0 0 0 0 0 1.6130 4.9395 -3.8008 H 0 0 0 0 0 0 2.5049 3.9246 -5.8776 H 0 0 0 0 0 0 4.9078 3.2871 -6.0271 H 0 0 0 0 0 0 6.4189 3.6805 -4.0859 H 0 0 0 0 0 0 5.5329 4.7038 -2.0064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03462540 > -2.06474 > 8.03579e-05 > 1 > ZINC03462540-1221 $$$$ ZINC03462558 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.0024 -2.3547 0.3462 C 0 0 0 0 0 0 6.7262 -1.5425 -0.7420 C 0 0 0 0 0 0 6.1688 -1.8953 -2.1358 C 0 0 0 0 0 0 6.7202 -0.0173 -0.4400 C 0 0 1 0 0 0 7.0446 0.1137 0.5940 H 0 0 0 0 0 0 7.6869 0.8038 -1.3053 C 0 0 0 0 0 0 7.3286 1.5836 -2.1892 O 0 0 0 0 0 0 8.9579 0.5370 -0.9821 O 0 0 0 0 0 0 10.0088 1.1885 -1.6932 C 0 0 0 0 0 0 11.3736 0.7162 -1.1813 C 0 0 0 0 0 0 12.3906 1.1233 -1.7377 O 0 0 0 0 0 0 11.3638 -0.1180 -0.1254 N 0 0 0 0 0 0 12.4433 -0.7242 0.5718 C 0 0 0 0 0 0 13.7573 -0.8245 0.0550 C 0 0 0 0 0 0 14.7706 -1.4563 0.8025 C 0 0 0 0 0 0 14.4904 -1.9953 2.0785 C 0 0 0 0 0 0 13.1746 -1.9183 2.5799 C 0 0 0 0 0 0 12.1603 -1.2869 1.8342 C 0 0 0 0 0 0 15.5550 -2.6828 2.8820 C 0 0 0 0 0 0 15.3011 -3.6053 3.6466 O 0 0 0 0 0 0 16.7803 -2.1861 2.7751 N 0 0 0 0 0 0 5.3797 0.5414 -0.5592 N 0 0 0 0 0 0 4.5520 0.7915 0.4572 C 0 0 0 0 0 0 4.8079 0.4889 1.6208 O 0 0 0 0 0 0 3.2400 1.4150 0.0793 C 0 0 0 0 0 0 2.0796 1.1087 0.8234 C 0 0 0 0 0 0 0.8419 1.6936 0.4905 C 0 0 0 0 0 0 0.7576 2.5986 -0.5845 C 0 0 0 0 0 0 1.9120 2.9238 -1.3219 C 0 0 0 0 0 0 3.1501 2.3387 -0.9896 C 0 0 0 0 0 0 4.9311 -2.1516 0.3564 H 0 0 0 0 0 0 6.1302 -3.4262 0.1905 H 0 0 0 0 0 0 6.3889 -2.1190 1.3385 H 0 0 0 0 0 0 7.7669 -1.8705 -0.7229 H 0 0 0 0 0 0 6.7053 -1.3762 -2.9305 H 0 0 0 0 0 0 6.2589 -2.9642 -2.3324 H 0 0 0 0 0 0 5.1128 -1.6375 -2.2243 H 0 0 0 0 0 0 9.9413 0.9713 -2.7609 H 0 0 0 0 0 0 9.9419 2.2708 -1.5685 H 0 0 0 0 0 0 10.4398 -0.3010 0.2351 H 0 0 0 0 0 0 14.0117 -0.4368 -0.9200 H 0 0 0 0 0 0 15.7596 -1.5361 0.3764 H 0 0 0 0 0 0 12.9443 -2.3473 3.5455 H 0 0 0 0 0 0 11.1634 -1.2395 2.2479 H 0 0 0 0 0 0 16.9445 -1.3840 2.1911 H 0 0 0 0 0 0 17.5088 -2.6071 3.3275 H 0 0 0 0 0 0 5.1014 0.8395 -1.4810 H 0 0 0 0 0 0 2.1414 0.4197 1.6546 H 0 0 0 0 0 0 -0.0411 1.4501 1.0636 H 0 0 0 0 0 0 -0.1912 3.0494 -0.8378 H 0 0 0 0 0 0 1.8488 3.6281 -2.1389 H 0 0 0 0 0 0 4.0283 2.6163 -1.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03462558 > 4_S_22_6_2_5 > -44.1342 > 7.12736e-05 > 1 > 4_S_22_6_2_5 > 4_S_22_6_2_5 > ZINC03462558-1222 $$$$ ZINC03462562 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 8.1874 -2.3369 -0.2962 C 0 0 0 0 0 0 6.7528 -1.8044 -0.1256 C 0 0 0 0 0 0 6.2465 -2.0532 1.3088 C 0 0 0 0 0 0 6.5768 -0.3301 -0.5955 C 0 0 2 0 0 0 6.9393 -0.2750 -1.6237 H 0 0 0 0 0 0 7.3317 0.7496 0.1970 C 0 0 0 0 0 0 6.7865 1.5444 0.9647 O 0 0 0 0 0 0 8.6435 0.7011 -0.0542 O 0 0 0 0 0 0 9.5214 1.6111 0.6049 C 0 0 0 0 0 0 10.9798 1.2360 0.3215 C 0 0 0 0 0 0 11.8770 1.8848 0.8542 O 0 0 0 0 0 0 11.1796 0.1882 -0.4987 N 0 0 0 0 0 0 12.3890 -0.4176 -0.9311 C 0 0 0 0 0 0 13.6535 0.2144 -0.8620 C 0 0 0 0 0 0 14.8069 -0.4483 -1.3259 C 0 0 0 0 0 0 14.7178 -1.7529 -1.8623 C 0 0 0 0 0 0 13.4528 -2.3695 -1.9554 C 0 0 0 0 0 0 12.2985 -1.7085 -1.4927 C 0 0 0 0 0 0 15.9345 -2.4682 -2.3720 C 0 0 0 0 0 0 15.8791 -3.2739 -3.2929 O 0 0 0 0 0 0 17.0657 -2.2367 -1.7189 N 0 0 0 0 0 0 5.1663 0.0266 -0.6320 N 0 0 0 0 0 0 4.3416 -0.1952 -1.6570 C 0 0 0 0 0 0 4.6796 -0.8161 -2.6624 O 0 0 0 0 0 0 2.9373 0.3039 -1.4763 C 0 0 0 0 0 0 1.8648 -0.3926 -2.0755 C 0 0 0 0 0 0 0.5415 0.0675 -1.9272 C 0 0 0 0 0 0 0.2813 1.2352 -1.1854 C 0 0 0 0 0 0 1.3450 1.9463 -0.5979 C 0 0 0 0 0 0 2.6687 1.4864 -0.7458 C 0 0 0 0 0 0 8.2235 -3.4132 -0.1235 H 0 0 0 0 0 0 8.5551 -2.1600 -1.3076 H 0 0 0 0 0 0 8.8823 -1.8756 0.4054 H 0 0 0 0 0 0 6.1348 -2.4159 -0.7859 H 0 0 0 0 0 0 5.1985 -1.7725 1.4181 H 0 0 0 0 0 0 6.3230 -3.1085 1.5725 H 0 0 0 0 0 0 6.8199 -1.4888 2.0448 H 0 0 0 0 0 0 9.3394 2.6303 0.2602 H 0 0 0 0 0 0 9.3648 1.5909 1.6853 H 0 0 0 0 0 0 10.3242 -0.2505 -0.8045 H 0 0 0 0 0 0 13.7633 1.2144 -0.4697 H 0 0 0 0 0 0 15.7562 0.0643 -1.2795 H 0 0 0 0 0 0 13.3703 -3.3582 -2.3856 H 0 0 0 0 0 0 11.3444 -2.2088 -1.5734 H 0 0 0 0 0 0 17.0662 -1.6213 -0.9237 H 0 0 0 0 0 0 17.8915 -2.7272 -2.0197 H 0 0 0 0 0 0 4.8209 0.5485 0.1594 H 0 0 0 0 0 0 2.0605 -1.2861 -2.6524 H 0 0 0 0 0 0 -0.2725 -0.4745 -2.3867 H 0 0 0 0 0 0 -0.7334 1.5895 -1.0740 H 0 0 0 0 0 0 1.1455 2.8490 -0.0386 H 0 0 0 0 0 0 3.4723 2.0569 -0.3026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03462562 > 4_R_22_6_2_5 > -43.3478 > 6.61149e-05 > 1 > 4_R_22_6_2_5 > 4_R_22_6_2_5 > ZINC03462562-1223 $$$$ ZINC03463415 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.9867 -4.1400 -0.2556 C 0 0 0 0 0 0 -3.5003 -4.0281 -0.5501 C 0 0 0 0 0 0 -2.9429 -4.8842 -1.5223 C 0 0 0 0 0 0 -1.5708 -4.8266 -1.8182 C 0 0 0 0 0 0 -0.7450 -3.9146 -1.1402 C 0 0 0 0 0 0 -1.2853 -3.0447 -0.1699 C 0 0 0 0 0 0 -2.6727 -3.0936 0.1277 C 0 0 0 0 0 0 -3.2609 -2.1485 1.1721 C 0 0 0 0 0 0 -0.4836 -2.1944 0.4999 N 0 0 0 0 0 0 0.6048 -1.4065 0.1453 C 0 0 0 0 0 0 1.2013 -1.4117 -1.0511 N 0 0 0 0 0 0 2.2622 -0.5196 -1.1094 N 0 0 0 0 0 0 2.4344 0.1375 0.0431 C 0 0 0 0 0 0 1.2949 -0.2910 1.3118 S 0 0 0 0 0 0 3.6820 1.3474 0.3382 S 0 0 0 0 0 0 4.4712 1.3681 -1.3113 C 0 0 0 0 0 0 5.6419 2.3425 -1.4528 C 0 0 0 0 0 0 6.1304 2.5251 -2.5650 O 0 0 0 0 0 0 6.0582 2.9509 -0.3283 N 0 0 0 0 0 0 7.1028 3.8944 -0.1361 C 0 0 0 0 0 0 8.1659 4.0860 -1.0507 C 0 0 0 0 0 0 9.1754 5.0311 -0.7818 C 0 0 0 0 0 0 9.1388 5.8025 0.4019 C 0 0 0 0 0 0 8.0943 5.5896 1.3253 C 0 0 0 0 0 0 7.0844 4.6448 1.0583 C 0 0 0 0 0 0 10.2115 6.8059 0.7083 C 0 0 0 0 0 0 10.5510 7.0687 1.8556 O 0 0 0 0 0 0 10.7219 7.4513 -0.3322 N 0 0 0 0 0 0 -5.5106 -3.2463 -0.5954 H 0 0 0 0 0 0 -5.4297 -4.9979 -0.7622 H 0 0 0 0 0 0 -5.1600 -4.2650 0.8135 H 0 0 0 0 0 0 -3.5648 -5.5949 -2.0476 H 0 0 0 0 0 0 -1.1474 -5.4859 -2.5614 H 0 0 0 0 0 0 0.3101 -3.8957 -1.3707 H 0 0 0 0 0 0 -2.8157 -1.1563 1.0975 H 0 0 0 0 0 0 -4.3335 -2.0062 1.0550 H 0 0 0 0 0 0 -3.0768 -2.5378 2.1733 H 0 0 0 0 0 0 -0.8655 -1.9387 1.3950 H 0 0 0 0 0 0 4.8342 0.3680 -1.5506 H 0 0 0 0 0 0 3.7237 1.6247 -2.0631 H 0 0 0 0 0 0 5.4982 2.7304 0.4826 H 0 0 0 0 0 0 8.2361 3.5087 -1.9605 H 0 0 0 0 0 0 9.9846 5.1435 -1.4879 H 0 0 0 0 0 0 8.0692 6.1578 2.2449 H 0 0 0 0 0 0 6.2940 4.5068 1.7816 H 0 0 0 0 0 0 10.3732 7.2610 -1.2561 H 0 0 0 0 0 0 11.4211 8.1531 -0.1550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03463415 > -42.5618 > 0.000106463 > 1 > ZINC03463415-1224 $$$$ ZINC03464291 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.1229 -2.9793 -8.4528 C 0 0 0 0 0 0 4.6236 -2.0714 -7.3434 C 0 0 0 0 0 0 3.2603 -2.1029 -6.9846 C 0 0 0 0 0 0 2.7723 -1.2728 -5.9587 C 0 0 0 0 0 0 3.6444 -0.4020 -5.2731 C 0 0 0 0 0 0 5.0064 -0.3651 -5.6366 C 0 0 0 0 0 0 5.5030 -1.1949 -6.6646 C 0 0 0 0 0 0 6.9768 -1.1349 -7.0256 C 0 0 0 0 0 0 3.2077 0.4152 -4.2964 N 0 0 0 0 0 0 2.2270 0.3196 -3.3155 C 0 0 0 0 0 0 1.3753 -0.7012 -3.1747 N 0 0 0 0 0 0 0.5093 -0.5158 -2.1068 N 0 0 0 0 0 0 0.7337 0.6381 -1.4682 C 0 0 0 0 0 0 2.0420 1.6054 -2.1346 S 0 0 0 0 0 0 -0.1706 1.2080 -0.0663 S 0 0 0 0 0 0 -1.3083 -0.2076 0.1483 C 0 0 0 0 0 0 -2.2843 -0.0777 1.3189 C 0 0 0 0 0 0 -2.9835 -1.0425 1.6179 O 0 0 0 0 0 0 -2.3035 1.1049 1.9585 N 0 0 0 0 0 0 -3.0848 1.5289 3.0668 C 0 0 0 0 0 0 -4.2826 0.8930 3.4723 C 0 0 0 0 0 0 -5.0116 1.3830 4.5737 C 0 0 0 0 0 0 -4.5560 2.5130 5.2900 C 0 0 0 0 0 0 -3.3777 3.1622 4.8664 C 0 0 0 0 0 0 -2.6478 2.6739 3.7653 C 0 0 0 0 0 0 -5.3260 3.0538 6.4588 C 0 0 0 0 0 0 -5.3300 4.2454 6.7428 O 0 0 0 0 0 0 -5.9440 2.1571 7.2162 N 0 0 0 0 0 0 5.5466 -2.3909 -9.2667 H 0 0 0 0 0 0 5.8900 -3.6561 -8.0761 H 0 0 0 0 0 0 4.3159 -3.5860 -8.8643 H 0 0 0 0 0 0 2.5752 -2.7645 -7.4939 H 0 0 0 0 0 0 1.7221 -1.3125 -5.7102 H 0 0 0 0 0 0 5.6841 0.2991 -5.1210 H 0 0 0 0 0 0 7.1028 -0.8434 -8.0684 H 0 0 0 0 0 0 7.5106 -0.4109 -6.4096 H 0 0 0 0 0 0 7.4453 -2.1082 -6.8779 H 0 0 0 0 0 0 3.8205 1.1992 -4.1419 H 0 0 0 0 0 0 -1.8913 -0.3436 -0.7633 H 0 0 0 0 0 0 -0.7248 -1.1177 0.2927 H 0 0 0 0 0 0 -1.6153 1.7607 1.6179 H 0 0 0 0 0 0 -4.6701 0.0344 2.9447 H 0 0 0 0 0 0 -5.9317 0.8898 4.8498 H 0 0 0 0 0 0 -3.0325 4.0413 5.3930 H 0 0 0 0 0 0 -1.7462 3.1887 3.4668 H 0 0 0 0 0 0 -5.8649 1.1792 6.9950 H 0 0 0 0 0 0 -6.4426 2.4870 8.0257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03464291 > -39.4158 > 0.0001013 > 1 > ZINC03464291-1225 $$$$ ZINC03465045 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.8023 0.7437 5.1421 C 0 0 0 0 0 0 -0.4541 0.8293 4.2652 C 0 0 0 0 0 0 -0.1311 0.9792 2.7700 C 0 0 0 0 0 0 -1.3907 1.0745 1.9188 C 0 0 0 0 0 0 -1.9778 2.3036 1.5361 C 0 0 0 0 0 0 -3.1651 2.2511 0.7483 C 0 0 0 0 0 0 -3.7066 0.9814 0.3969 C 0 0 0 0 0 0 -4.8778 0.8304 -0.3951 C 0 0 0 0 0 0 -5.3734 -0.4471 -0.7139 C 0 0 0 0 0 0 -4.7065 -1.5920 -0.2504 C 0 0 0 0 0 0 -3.5445 -1.4477 0.5271 C 0 0 0 0 0 0 -3.0315 -0.1787 0.8563 C 0 0 0 0 0 0 -1.9118 -0.1188 1.5947 N 0 0 0 0 0 0 -3.8275 3.5072 0.3125 C 0 0 0 0 0 0 -3.3219 4.3293 -0.4554 O 0 0 0 0 0 0 -5.0259 3.6767 0.9050 O 0 0 0 0 0 0 -5.7704 4.8835 0.7364 C 0 0 0 0 0 0 -5.1904 6.0156 1.6008 C 0 0 0 0 0 0 -5.7810 6.3518 2.6249 O 0 0 0 0 0 0 -4.0456 6.5707 1.1651 N 0 0 0 0 0 0 -3.2345 7.5666 1.7681 C 0 0 0 0 0 0 -3.7064 8.4875 2.7331 C 0 0 0 0 0 0 -2.8371 9.4524 3.2792 C 0 0 0 0 0 0 -1.4843 9.5108 2.8733 C 0 0 0 0 0 0 -1.0252 8.6109 1.8890 C 0 0 0 0 0 0 -1.8929 7.6466 1.3411 C 0 0 0 0 0 0 -0.5478 10.5384 3.4378 C 0 0 0 0 0 0 0.3836 10.9985 2.7890 O 0 0 0 0 0 0 -0.7379 10.8671 4.7088 N 0 0 0 0 0 0 -1.3624 3.6329 1.9935 C 0 0 0 0 0 0 -0.3071 4.1655 1.0144 C 0 0 0 0 0 0 0.5351 0.6335 6.1935 H 0 0 0 0 0 0 1.4181 -0.1128 4.8657 H 0 0 0 0 0 0 1.4133 1.6418 5.0473 H 0 0 0 0 0 0 -1.0675 1.6694 4.5918 H 0 0 0 0 0 0 -1.0611 -0.0653 4.4115 H 0 0 0 0 0 0 0.4442 0.1138 2.4371 H 0 0 0 0 0 0 0.5206 1.8338 2.5987 H 0 0 0 0 0 0 -5.4211 1.6819 -0.7745 H 0 0 0 0 0 0 -6.2669 -0.5496 -1.3155 H 0 0 0 0 0 0 -5.0809 -2.5769 -0.4909 H 0 0 0 0 0 0 -3.0219 -2.3209 0.8849 H 0 0 0 0 0 0 -5.8127 5.1874 -0.3112 H 0 0 0 0 0 0 -6.7991 4.6947 1.0447 H 0 0 0 0 0 0 -3.6509 6.1208 0.3471 H 0 0 0 0 0 0 -4.7352 8.4800 3.0613 H 0 0 0 0 0 0 -3.2265 10.1550 4.0007 H 0 0 0 0 0 0 0.0014 8.6625 1.5532 H 0 0 0 0 0 0 -1.5141 6.9665 0.5914 H 0 0 0 0 0 0 -1.4698 10.4216 5.2354 H 0 0 0 0 0 0 -0.1050 11.5310 5.1232 H 0 0 0 0 0 0 -0.9178 3.5178 2.9816 H 0 0 0 0 0 0 -2.1317 4.3888 2.1509 H 0 0 0 0 0 0 0.5131 3.4598 0.8850 H 0 0 0 0 0 0 0.1182 5.1020 1.3761 H 0 0 0 0 0 0 -0.7320 4.3554 0.0291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03465045 > -50.7511 > 9.7435e-05 > 1 > ZINC03465045-1226 $$$$ ZINC03466431 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.3496 2.5597 0.5259 C 0 0 0 0 0 0 1.2505 1.7884 -0.2343 C 0 0 0 0 0 0 1.3313 0.3965 -0.0316 C 0 0 0 0 0 0 0.5098 -0.2296 0.9268 C 0 0 0 0 0 0 -0.3862 0.5471 1.6928 C 0 0 0 0 0 0 -0.4679 1.9389 1.4906 C 0 0 0 0 0 0 0.6085 -1.5844 1.1126 O 0 0 0 0 0 0 -0.5263 -2.3319 0.9331 C 0 0 0 0 0 0 -1.1890 -2.3566 -0.3111 C 0 0 0 0 0 0 -2.3501 -3.1343 -0.4763 C 0 0 0 0 0 0 -2.8488 -3.8954 0.5992 C 0 0 0 0 0 0 -2.1865 -3.8868 1.8516 C 0 0 0 0 0 0 -1.0233 -3.0985 2.0045 C 0 0 0 0 0 0 -2.6797 -4.6793 3.0124 C 0 0 0 0 0 0 -2.1882 -4.6198 4.1392 O 0 0 0 0 0 0 -3.7116 -5.4793 2.6971 O 0 0 0 0 0 0 -4.3078 -6.2863 3.7090 C 0 0 0 0 0 0 -5.4020 -7.1615 3.0940 C 0 0 0 0 0 0 -6.3021 -7.5914 3.8109 O 0 0 0 0 0 0 -5.3002 -7.4021 1.7740 N 0 0 0 0 0 0 -6.1461 -8.1617 0.9228 C 0 0 0 0 0 0 -6.0578 -7.9127 -0.4651 C 0 0 0 0 0 0 -6.8554 -8.6382 -1.3723 C 0 0 0 0 0 0 -7.7361 -9.6245 -0.8929 C 0 0 0 0 0 0 -7.8269 -9.8929 0.4855 C 0 0 0 0 0 0 -7.0303 -9.1655 1.3925 C 0 0 0 0 0 0 -8.7485 -10.5286 -2.0606 S 0 0 0 0 0 0 -7.9306 -10.9236 -3.2142 O 0 0 0 0 0 0 -9.5634 -11.5053 -1.3271 O 0 0 0 0 0 0 -9.8264 -9.3380 -2.6129 N 0 0 0 0 0 0 0.2882 3.6276 0.3717 H 0 0 0 0 0 0 1.8814 2.2637 -0.9712 H 0 0 0 0 0 0 2.0241 -0.1955 -0.6114 H 0 0 0 0 0 0 -1.0115 0.0731 2.4352 H 0 0 0 0 0 0 -1.1563 2.5294 2.0774 H 0 0 0 0 0 0 -0.8069 -1.7732 -1.1363 H 0 0 0 0 0 0 -2.8585 -3.1434 -1.4296 H 0 0 0 0 0 0 -3.7464 -4.4768 0.4484 H 0 0 0 0 0 0 -0.5012 -3.0757 2.9510 H 0 0 0 0 0 0 -3.5658 -6.9352 4.1780 H 0 0 0 0 0 0 -4.7437 -5.6582 4.4883 H 0 0 0 0 0 0 -4.5395 -6.9080 1.3323 H 0 0 0 0 0 0 -5.3839 -7.1601 -0.8484 H 0 0 0 0 0 0 -6.7998 -8.4515 -2.4352 H 0 0 0 0 0 0 -8.5017 -10.6576 0.8424 H 0 0 0 0 0 0 -7.1098 -9.4022 2.4434 H 0 0 0 0 0 0 -10.5141 -9.1616 -1.8842 H 0 0 0 0 0 0 -10.2803 -9.6910 -3.4524 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03466431 > -21.8677 > 0.000121511 > 1 > ZINC03466431-1227 $$$$ ZINC03466482 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.2685 -2.0387 5.9838 C 0 0 0 0 0 0 -2.8598 -2.0988 4.6945 O 0 0 0 0 0 0 -2.1450 -1.5971 3.6289 C 0 0 0 0 0 0 -2.7306 -1.7199 2.3536 C 0 0 0 0 0 0 -2.0734 -1.2357 1.2061 C 0 0 0 0 0 0 -0.8117 -0.6172 1.3190 C 0 0 0 0 0 0 -0.2199 -0.4871 2.5934 C 0 0 0 0 0 0 -0.8777 -0.9730 3.7402 C 0 0 0 0 0 0 -0.1039 -0.0803 0.0791 C 0 0 1 0 0 0 -0.6700 -0.3635 -0.8095 H 0 0 0 0 0 0 0.0581 1.4224 0.0831 C 0 0 0 0 0 0 1.3251 1.7767 -0.1474 C 0 0 0 0 0 0 2.0779 0.6363 -0.2807 N 0 0 0 0 0 0 1.2915 -0.5101 -0.1088 N 0 0 0 0 0 0 1.8016 -1.7557 0.0064 C 0 0 0 0 0 0 1.0860 -2.7429 0.1601 O 0 0 0 0 0 0 3.3232 -1.9197 -0.0800 C 0 0 0 0 0 0 3.9265 -3.6362 0.0201 S 0 0 0 0 0 0 5.6485 -3.3150 -0.0872 C 0 0 0 0 0 0 6.5408 -4.3115 -0.0774 N 0 0 0 0 0 0 6.3488 -5.2954 -0.0129 H 0 0 0 0 0 0 7.7033 -3.6647 -0.1726 C 0 0 0 0 0 0 7.5829 -2.3427 -0.2394 N 0 0 0 0 0 0 6.2199 -2.1082 -0.1829 N 0 0 0 0 0 0 8.8970 -4.3510 -0.1955 N 0 0 0 0 0 0 1.9136 3.1257 -0.1167 C 0 0 0 0 0 0 1.2555 4.1804 0.5530 C 0 0 0 0 0 0 1.8223 5.4701 0.5702 C 0 0 0 0 0 0 3.0442 5.7128 -0.0862 C 0 0 0 0 0 0 3.6991 4.6659 -0.7630 C 0 0 0 0 0 0 3.1347 3.3753 -0.7807 C 0 0 0 0 0 0 -1.3264 -2.5878 6.0163 H 0 0 0 0 0 0 -2.0980 -1.0075 6.2959 H 0 0 0 0 0 0 -2.9411 -2.4955 6.7095 H 0 0 0 0 0 0 -3.6945 -2.1973 2.2565 H 0 0 0 0 0 0 -2.5411 -1.3500 0.2393 H 0 0 0 0 0 0 0.7457 -0.0131 2.6918 H 0 0 0 0 0 0 -0.3875 -0.8550 4.6938 H 0 0 0 0 0 0 -0.7701 2.0887 0.2719 H 0 0 0 0 0 0 3.0322 0.6351 0.0541 H 0 0 0 0 0 0 3.6670 -1.4898 -1.0213 H 0 0 0 0 0 0 3.7746 -1.3499 0.7323 H 0 0 0 0 0 0 9.7577 -3.8274 -0.2697 H 0 0 0 0 0 0 8.9735 -5.3541 -0.1459 H 0 0 0 0 0 0 0.3203 4.0093 1.0652 H 0 0 0 0 0 0 1.3187 6.2738 1.0877 H 0 0 0 0 0 0 3.4775 6.7028 -0.0737 H 0 0 0 0 0 0 4.6331 4.8534 -1.2728 H 0 0 0 0 0 0 3.6405 2.5853 -1.3161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03466482 > 9_R_14_6_11_10 > -14.9469 > 0.00013978 > 1 > 9_R_14_6_11_10 > 9_R_14_6_11_10 > ZINC03466482-1228 $$$$ ZINC03466486 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.6181 6.5765 5.9458 C 0 0 0 0 0 0 6.5250 7.1603 4.6551 O 0 0 0 0 0 0 6.2173 6.3393 3.5923 C 0 0 0 0 0 0 6.1864 6.9334 2.3154 C 0 0 0 0 0 0 5.8809 6.1723 1.1706 C 0 0 0 0 0 0 5.6002 4.7958 1.2879 C 0 0 0 0 0 0 5.6256 4.1939 2.5639 C 0 0 0 0 0 0 5.9325 4.9560 3.7080 C 0 0 0 0 0 0 5.2564 3.9722 0.0509 C 0 0 2 0 0 0 5.3863 4.5890 -0.8396 H 0 0 0 0 0 0 3.8429 3.4372 0.0590 C 0 0 0 0 0 0 3.8184 2.1212 -0.1678 C 0 0 0 0 0 0 5.1114 1.6793 -0.3023 N 0 0 0 0 0 0 6.0232 2.7295 -0.1349 N 0 0 0 0 0 0 7.3573 2.5496 -0.0218 C 0 0 0 0 0 0 8.1329 3.4910 0.1278 O 0 0 0 0 0 0 7.8988 1.1180 -0.1053 C 0 0 0 0 0 0 9.7121 0.9665 -0.0082 S 0 0 0 0 0 0 9.8344 -0.7812 -0.1108 C 0 0 0 0 0 0 11.0235 -1.3940 -0.1015 N 0 0 0 0 0 0 11.9275 -0.9604 -0.0400 H 0 0 0 0 0 0 10.6899 -2.6821 -0.1925 C 0 0 0 0 0 0 9.3801 -2.8985 -0.2562 N 0 0 0 0 0 0 8.8102 -1.6383 -0.2022 N 0 0 0 0 0 0 11.6546 -3.6647 -0.2145 N 0 0 0 0 0 0 2.6610 1.2123 -0.1323 C 0 0 0 0 0 0 1.4759 1.5856 0.5387 C 0 0 0 0 0 0 0.3704 0.7125 0.5604 C 0 0 0 0 0 0 0.4418 -0.5330 -0.0927 C 0 0 0 0 0 0 1.6186 -0.9052 -0.7707 C 0 0 0 0 0 0 2.7255 -0.0342 -0.7929 C 0 0 0 0 0 0 6.8922 7.3445 6.6689 H 0 0 0 0 0 0 5.6636 6.1529 6.2609 H 0 0 0 0 0 0 7.3866 5.8030 5.9790 H 0 0 0 0 0 0 6.4056 7.9862 2.2150 H 0 0 0 0 0 0 5.8721 6.6510 0.2025 H 0 0 0 0 0 0 5.4101 3.1404 2.6656 H 0 0 0 0 0 0 5.9434 4.4546 4.6630 H 0 0 0 0 0 0 2.9899 4.0717 0.2477 H 0 0 0 0 0 0 5.3533 0.7570 0.0347 H 0 0 0 0 0 0 7.4626 0.5400 0.7095 H 0 0 0 0 0 0 7.5676 0.6744 -1.0447 H 0 0 0 0 0 0 11.3643 -4.6297 -0.2855 H 0 0 0 0 0 0 12.6448 -3.4862 -0.1673 H 0 0 0 0 0 0 1.4071 2.5351 1.0483 H 0 0 0 0 0 0 -0.5332 0.9990 1.0787 H 0 0 0 0 0 0 -0.4072 -1.2015 -0.0767 H 0 0 0 0 0 0 1.6712 -1.8577 -1.2780 H 0 0 0 0 0 0 3.6164 -0.3264 -1.3292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03466486 > 9_S_14_6_11_10 > -14.9469 > 0.000108653 > 1 > 9_S_14_6_11_10 > 9_S_14_6_11_10 > ZINC03466486-1229 $$$$ ZINC03467881 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.8577 -0.4455 1.7267 C 0 0 0 0 0 0 9.5412 -0.7464 2.1264 C 0 0 0 0 0 0 8.4539 -0.3607 1.3184 C 0 0 0 0 0 0 8.6791 0.3286 0.1078 C 0 0 0 0 0 0 9.9997 0.6283 -0.2894 C 0 0 0 0 0 0 11.0865 0.2419 0.5190 C 0 0 0 0 0 0 7.5026 0.7477 -0.7616 C 0 0 0 0 0 0 6.7555 2.0132 -0.3157 C 0 0 0 0 0 0 7.3477 2.8676 0.6479 C 0 0 0 0 0 0 6.6909 4.0258 1.0969 C 0 0 0 0 0 0 5.4279 4.3562 0.5840 C 0 0 0 0 0 0 4.8283 3.5282 -0.3809 C 0 0 0 0 0 0 5.4737 2.3542 -0.8483 C 0 0 0 0 0 0 4.7839 1.5327 -1.8965 C 0 0 0 0 0 0 5.3542 0.7901 -2.6952 O 0 0 0 0 0 0 3.4486 1.6821 -1.8653 O 0 0 0 0 0 0 2.6360 0.9760 -2.7994 C 0 0 0 0 0 0 1.1557 1.2424 -2.5117 C 0 0 0 0 0 0 0.3111 0.8495 -3.3124 O 0 0 0 0 0 0 0.8734 1.8836 -1.3624 N 0 0 0 0 0 0 -0.3801 2.2703 -0.8178 C 0 0 0 0 0 0 -0.4124 2.5936 0.5572 C 0 0 0 0 0 0 -1.6158 3.0009 1.1667 C 0 0 0 0 0 0 -2.7895 3.0970 0.3978 C 0 0 0 0 0 0 -2.7720 2.7882 -0.9749 C 0 0 0 0 0 0 -1.5684 2.3791 -1.5836 C 0 0 0 0 0 0 -4.3109 3.6061 1.1928 S 0 0 0 0 0 0 -4.0570 4.7921 2.0201 O 0 0 0 0 0 0 -5.3964 3.5781 0.2043 O 0 0 0 0 0 0 -4.6164 2.3227 2.2624 N 0 0 0 0 0 0 11.6917 -0.7414 2.3464 H 0 0 0 0 0 0 9.3652 -1.2724 3.0535 H 0 0 0 0 0 0 7.4455 -0.5891 1.6321 H 0 0 0 0 0 0 10.1830 1.1587 -1.2129 H 0 0 0 0 0 0 12.0963 0.4737 0.2125 H 0 0 0 0 0 0 6.8125 -0.0963 -0.7797 H 0 0 0 0 0 0 7.8495 0.8881 -1.7864 H 0 0 0 0 0 0 8.3203 2.6468 1.0636 H 0 0 0 0 0 0 7.1609 4.6612 1.8338 H 0 0 0 0 0 0 4.9243 5.2503 0.9229 H 0 0 0 0 0 0 3.8667 3.8259 -0.7729 H 0 0 0 0 0 0 2.8149 -0.0990 -2.7349 H 0 0 0 0 0 0 2.8645 1.2930 -3.8185 H 0 0 0 0 0 0 1.6899 2.0782 -0.8016 H 0 0 0 0 0 0 0.4819 2.5271 1.1602 H 0 0 0 0 0 0 -1.6521 3.2450 2.2188 H 0 0 0 0 0 0 -3.6783 2.8709 -1.5574 H 0 0 0 0 0 0 -1.5823 2.1629 -2.6416 H 0 0 0 0 0 0 -4.9571 1.5286 1.7253 H 0 0 0 0 0 0 -5.3215 2.6305 2.9284 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03467881 > -12.9232 > 7.35647e-05 > 1 > ZINC03467881-1230 $$$$ ZINC03468348 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -14.4739 10.4854 0.1677 C 0 0 0 0 0 0 -14.2973 9.2140 0.7757 O 0 0 0 0 0 0 -13.0425 8.6432 0.7248 C 0 0 0 0 0 0 -11.9132 9.2343 0.1082 C 0 0 0 0 0 0 -10.6716 8.5672 0.1105 C 0 0 0 0 0 0 -10.5347 7.3015 0.7266 C 0 0 0 0 0 0 -11.6606 6.7143 1.3404 C 0 0 0 0 0 0 -12.8980 7.3831 1.3359 C 0 0 0 0 0 0 -13.9863 6.8192 1.9271 O 0 0 0 0 0 0 -9.2512 6.5833 0.7436 C 0 0 0 0 0 0 -8.1920 7.0663 0.1992 N 0 0 0 0 0 0 -7.0611 6.3236 0.2710 N 0 0 0 0 0 0 -5.8767 6.6999 -0.2345 C 0 0 0 0 0 0 -5.6697 7.7915 -0.7639 O 0 0 0 0 0 0 -4.7589 5.7162 -0.0347 C 0 0 0 0 0 0 -3.4447 6.1826 0.1803 C 0 0 0 0 0 0 -2.3830 5.2752 0.3621 C 0 0 0 0 0 0 -2.6159 3.8841 0.3308 C 0 0 0 0 0 0 -3.9277 3.4142 0.0816 C 0 0 0 0 0 0 -4.9885 4.3226 -0.1003 C 0 0 0 0 0 0 -1.4932 3.0287 0.5029 N 0 0 0 0 0 0 -1.4710 1.7444 0.8962 C 0 0 0 0 0 0 -2.4680 1.1061 1.2193 O 0 0 0 0 0 0 -0.2216 1.2509 0.8920 N 0 0 0 0 0 0 0.2316 -0.0410 1.2791 C 0 0 0 0 0 0 -0.4969 -0.9118 2.1264 C 0 0 0 0 0 0 0.0328 -2.1676 2.4814 C 0 0 0 0 0 0 1.2952 -2.5645 2.0028 C 0 0 0 0 0 0 2.0307 -1.7006 1.1703 C 0 0 0 0 0 0 1.5026 -0.4444 0.8145 C 0 0 0 0 0 0 -13.8412 11.2419 0.6340 H 0 0 0 0 0 0 -14.2646 10.4485 -0.9023 H 0 0 0 0 0 0 -15.5097 10.8025 0.2894 H 0 0 0 0 0 0 -11.9701 10.1979 -0.3738 H 0 0 0 0 0 0 -9.8217 9.0366 -0.3660 H 0 0 0 0 0 0 -11.5867 5.7487 1.8190 H 0 0 0 0 0 0 -14.7218 7.4091 1.8253 H 0 0 0 0 0 0 -9.2203 5.6116 1.2399 H 0 0 0 0 0 0 -7.1293 5.4375 0.7458 H 0 0 0 0 0 0 -3.2523 7.2465 0.2077 H 0 0 0 0 0 0 -1.3895 5.6635 0.5316 H 0 0 0 0 0 0 -4.1406 2.3571 0.0140 H 0 0 0 0 0 0 -5.9745 3.9327 -0.3060 H 0 0 0 0 0 0 -0.6027 3.4711 0.3630 H 0 0 0 0 0 0 0.4926 1.8493 0.5182 H 0 0 0 0 0 0 -1.4632 -0.6365 2.5225 H 0 0 0 0 0 0 -0.5337 -2.8253 3.1245 H 0 0 0 0 0 0 1.6987 -3.5289 2.2762 H 0 0 0 0 0 0 3.0011 -2.0023 0.8038 H 0 0 0 0 0 0 2.0837 0.2023 0.1736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03468348 > 6.8827 > 7.50551e-05 > 1 > ZINC03468348-1231 $$$$ ZINC03469571 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4761 0.5065 -3.7658 C 0 0 0 0 0 0 3.7461 0.6153 -3.1394 O 0 0 0 0 0 0 4.4659 1.7755 -3.3393 C 0 0 0 0 0 0 4.1619 2.7390 -4.3323 C 0 0 0 0 0 0 4.9403 3.9075 -4.4517 C 0 0 0 0 0 0 6.0269 4.1259 -3.5836 C 0 0 0 0 0 0 6.3378 3.1729 -2.5962 C 0 0 0 0 0 0 5.5613 2.0029 -2.4801 C 0 0 0 0 0 0 5.8237 1.0897 -1.5366 N 0 0 0 0 0 0 5.7452 1.3536 0.1549 S 0 0 0 0 0 0 6.9095 2.1862 0.4926 O 0 0 0 0 0 0 5.5493 0.0204 0.7406 O 0 0 0 0 0 0 4.2382 2.3049 0.3347 C 0 0 0 0 0 0 4.2978 3.6532 0.7347 C 0 0 0 0 0 0 3.1086 4.4030 0.8294 C 0 0 0 0 0 0 1.8698 3.8032 0.5206 C 0 0 0 0 0 0 1.8089 2.4449 0.1244 C 0 0 0 0 0 0 3.0047 1.7005 0.0287 C 0 0 0 0 0 0 0.5072 1.8012 -0.2493 C 0 0 0 0 0 0 0.4455 0.9448 -1.1318 O 0 0 0 0 0 0 -0.5570 2.1708 0.4714 N 0 0 0 0 0 0 -1.8075 1.6142 0.2257 N 0 0 0 0 0 0 -2.9860 2.1368 0.7342 C 0 0 0 0 0 0 -3.0416 3.2210 1.5312 C 0 0 0 0 0 0 -4.2054 1.4402 0.2826 C 0 0 0 0 0 0 -4.2432 0.0282 0.2183 C 0 0 0 0 0 0 -5.4089 -0.6409 -0.2035 C 0 0 0 0 0 0 -6.5531 0.0957 -0.5625 C 0 0 0 0 0 0 -6.5301 1.5013 -0.4953 C 0 0 0 0 0 0 -5.3637 2.1682 -0.0720 C 0 0 0 0 0 0 1.8413 1.3642 -3.5383 H 0 0 0 0 0 0 2.5743 0.4068 -4.8473 H 0 0 0 0 0 0 1.9673 -0.3838 -3.3961 H 0 0 0 0 0 0 3.3374 2.6018 -5.0146 H 0 0 0 0 0 0 4.7033 4.6376 -5.2123 H 0 0 0 0 0 0 6.6247 5.0212 -3.6750 H 0 0 0 0 0 0 7.1737 3.3384 -1.9306 H 0 0 0 0 0 0 5.3559 0.2232 -1.7567 H 0 0 0 0 0 0 5.2550 4.1042 0.9547 H 0 0 0 0 0 0 3.1505 5.4415 1.1259 H 0 0 0 0 0 0 0.9714 4.4022 0.5719 H 0 0 0 0 0 0 2.9872 0.6688 -0.2948 H 0 0 0 0 0 0 -0.5001 2.8208 1.2392 H 0 0 0 0 0 0 -1.8306 0.8973 -0.4937 H 0 0 0 0 0 0 -3.9896 3.5957 1.8899 H 0 0 0 0 0 0 -2.1612 3.7567 1.8487 H 0 0 0 0 0 0 -3.3792 -0.5529 0.5066 H 0 0 0 0 0 0 -5.4259 -1.7203 -0.2466 H 0 0 0 0 0 0 -7.4479 -0.4168 -0.8857 H 0 0 0 0 0 0 -7.4073 2.0694 -0.7692 H 0 0 0 0 0 0 -5.3591 3.2475 -0.0331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03469571 > -19.4812 > 0.000101949 > 1 > ZINC03469571-1232 $$$$ ZINC03470771 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -11.1430 6.9865 5.4614 C 0 0 0 0 0 0 -11.3461 5.9397 4.3857 C 0 0 0 0 0 0 -12.1506 6.2228 3.2648 C 0 0 0 0 0 0 -12.3403 5.2472 2.2691 C 0 0 0 0 0 0 -11.7279 3.9814 2.3835 C 0 0 0 0 0 0 -10.9244 3.6918 3.5118 C 0 0 0 0 0 0 -10.7378 4.6743 4.5069 C 0 0 0 0 0 0 -10.2392 2.3436 3.6589 C 0 0 0 0 0 0 -11.9028 3.0546 1.4268 N 0 0 0 0 0 0 -11.7284 3.2625 -0.2707 S 0 0 0 0 0 0 -12.9039 4.0251 -0.7166 O 0 0 0 0 0 0 -11.4394 1.9160 -0.7835 O 0 0 0 0 0 0 -10.2546 4.2712 -0.3970 C 0 0 0 0 0 0 -10.3538 5.6292 -0.7539 C 0 0 0 0 0 0 -9.1892 6.4208 -0.8037 C 0 0 0 0 0 0 -7.9354 5.8520 -0.4958 C 0 0 0 0 0 0 -7.8346 4.4829 -0.1471 C 0 0 0 0 0 0 -9.0066 3.6976 -0.0939 C 0 0 0 0 0 0 -6.5189 3.8654 0.2220 C 0 0 0 0 0 0 -6.4484 2.9541 1.0468 O 0 0 0 0 0 0 -5.4496 4.3163 -0.4434 N 0 0 0 0 0 0 -4.1869 3.7831 -0.1966 N 0 0 0 0 0 0 -3.0146 4.3119 -0.7125 C 0 0 0 0 0 0 -2.9714 5.3889 -1.5197 C 0 0 0 0 0 0 -1.7896 3.6247 -0.2566 C 0 0 0 0 0 0 -1.7737 2.2290 -0.0628 C 0 0 0 0 0 0 -0.5830 1.6152 0.3610 C 0 0 0 0 0 0 0.5530 2.2964 0.5972 N 0 0 0 0 0 0 0.5403 3.6286 0.4089 C 0 0 0 0 0 0 -0.5972 4.3337 -0.0180 C 0 0 0 0 0 0 -11.8819 6.8597 6.2530 H 0 0 0 0 0 0 -10.1491 6.9031 5.9019 H 0 0 0 0 0 0 -11.2461 7.9923 5.0532 H 0 0 0 0 0 0 -12.6306 7.1853 3.1640 H 0 0 0 0 0 0 -12.9694 5.4756 1.4206 H 0 0 0 0 0 0 -10.1226 4.4587 5.3686 H 0 0 0 0 0 0 -9.5706 2.1628 2.8163 H 0 0 0 0 0 0 -9.6438 2.2968 4.5709 H 0 0 0 0 0 0 -10.9771 1.5422 3.6996 H 0 0 0 0 0 0 -11.6721 2.1154 1.7014 H 0 0 0 0 0 0 -11.3224 6.0553 -0.9729 H 0 0 0 0 0 0 -9.2618 7.4672 -1.0641 H 0 0 0 0 0 0 -7.0579 6.4829 -0.5117 H 0 0 0 0 0 0 -8.9592 2.6554 0.1901 H 0 0 0 0 0 0 -5.5099 5.0151 -1.1667 H 0 0 0 0 0 0 -4.1497 3.0409 0.4965 H 0 0 0 0 0 0 -3.8581 5.9128 -1.8385 H 0 0 0 0 0 0 -2.0286 5.7688 -1.8860 H 0 0 0 0 0 0 -2.6448 1.6209 -0.2550 H 0 0 0 0 0 0 -0.5413 0.5464 0.5106 H 0 0 0 0 0 0 1.4653 4.1499 0.6062 H 0 0 0 0 0 0 -0.5465 5.4047 -0.1412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03470771 > -63.3943 > 9.92547e-05 > 1 > ZINC03470771-1233 $$$$ ZINC03470785 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7546 3.5295 1.4574 C 0 0 0 0 0 0 -3.4589 2.8876 1.0066 C 0 0 0 0 0 0 -2.7462 3.4215 -0.0847 C 0 0 0 0 0 0 -1.5448 2.8209 -0.5033 C 0 0 0 0 0 0 -1.0445 1.6832 0.1642 C 0 0 0 0 0 0 -1.7617 1.1408 1.2569 C 0 0 0 0 0 0 -2.9658 1.7476 1.6721 C 0 0 0 0 0 0 -1.2432 -0.0747 2.0070 C 0 0 0 0 0 0 0.1078 1.1173 -0.2315 N 0 0 0 0 0 0 1.6060 1.9048 -0.5321 S 0 0 0 0 0 0 2.6210 0.8584 -0.3470 O 0 0 0 0 0 0 1.4503 2.6151 -1.8102 O 0 0 0 0 0 0 1.7141 3.0776 0.8162 C 0 0 0 0 0 0 1.5372 4.4531 0.5751 C 0 0 0 0 0 0 1.5784 5.3581 1.6543 C 0 0 0 0 0 0 1.7935 4.8838 2.9654 C 0 0 0 0 0 0 1.9815 3.5007 3.2064 C 0 0 0 0 0 0 1.9344 2.5997 2.1207 C 0 0 0 0 0 0 2.1711 2.9684 4.5955 C 0 0 0 0 0 0 1.7589 1.8530 4.9148 O 0 0 0 0 0 0 2.8659 3.7452 5.4336 N 0 0 0 0 0 0 3.1242 3.3283 6.7333 N 0 0 0 0 0 0 3.5488 4.1936 7.7313 C 0 0 0 0 0 0 3.7485 5.5119 7.5370 C 0 0 0 0 0 0 3.7145 3.5788 9.0618 C 0 0 0 0 0 0 3.2557 4.2261 10.2291 C 0 0 0 0 0 0 3.4484 3.6149 11.4800 C 0 0 0 0 0 0 4.1020 2.3732 11.5258 C 0 0 0 0 0 0 4.5559 1.7434 10.4273 N 0 0 0 0 0 0 4.3702 2.3380 9.2322 C 0 0 0 0 0 0 -5.6021 3.0471 0.9699 H 0 0 0 0 0 0 -4.8794 3.4360 2.5365 H 0 0 0 0 0 0 -4.7732 4.5908 1.2079 H 0 0 0 0 0 0 -3.1176 4.2893 -0.6099 H 0 0 0 0 0 0 -1.0150 3.2356 -1.3491 H 0 0 0 0 0 0 -3.5149 1.3388 2.5080 H 0 0 0 0 0 0 -0.2579 0.1298 2.4278 H 0 0 0 0 0 0 -1.9049 -0.3474 2.8293 H 0 0 0 0 0 0 -1.1682 -0.9330 1.3391 H 0 0 0 0 0 0 0.2538 0.1800 0.1018 H 0 0 0 0 0 0 1.3582 4.8009 -0.4323 H 0 0 0 0 0 0 1.4302 6.4137 1.4761 H 0 0 0 0 0 0 1.7927 5.5903 3.7833 H 0 0 0 0 0 0 2.0540 1.5372 2.2809 H 0 0 0 0 0 0 3.2675 4.6273 5.1587 H 0 0 0 0 0 0 2.7943 2.3897 6.9438 H 0 0 0 0 0 0 4.0669 6.1533 8.3466 H 0 0 0 0 0 0 3.6070 5.9878 6.5790 H 0 0 0 0 0 0 2.7514 5.1793 10.1684 H 0 0 0 0 0 0 3.1018 4.0858 12.3877 H 0 0 0 0 0 0 4.2661 1.8738 12.4693 H 0 0 0 0 0 0 4.7595 1.8016 8.3792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC03470785 > -38.3982 > 6.46022e-05 > 1 > ZINC03470785-1234 $$$$ ZINC03476007 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.4550 9.9168 1.2697 C 0 0 0 0 0 0 1.4295 8.7621 1.3794 C 0 0 0 0 0 0 1.6758 8.1627 2.6335 C 0 0 0 0 0 0 2.5870 7.0927 2.7374 C 0 0 0 0 0 0 3.2474 6.6250 1.5850 C 0 0 0 0 0 0 3.0128 7.2236 0.3320 C 0 0 0 0 0 0 2.1013 8.2936 0.2298 C 0 0 0 0 0 0 4.3917 5.2511 1.7133 S 0 0 0 0 0 0 4.9039 5.1937 3.0903 O 0 0 0 0 0 0 5.3132 5.2996 0.5689 O 0 0 0 0 0 0 3.3641 3.8788 1.4902 N 0 0 1 0 0 0 2.4754 3.5113 2.6028 C 0 0 0 0 0 0 2.8050 3.6628 0.1466 C 0 0 0 0 0 0 2.4931 2.2063 -0.1503 C 0 0 0 0 0 0 1.1936 1.8144 -0.5315 C 0 0 0 0 0 0 0.9159 0.4603 -0.8029 C 0 0 0 0 0 0 1.9282 -0.5176 -0.6887 C 0 0 0 0 0 0 3.2355 -0.1154 -0.3251 C 0 0 0 0 0 0 3.5126 1.2382 -0.0519 C 0 0 0 0 0 0 1.6123 -1.9547 -0.9931 C 0 0 0 0 0 0 0.7504 -2.2518 -1.8200 O 0 0 0 0 0 0 2.2783 -2.8522 -0.2507 N 0 0 0 0 0 0 2.1356 -4.1948 -0.3653 N 0 0 0 0 0 0 2.8331 -4.9327 0.4224 C 0 0 0 0 0 0 2.7596 -6.4021 0.3872 C 0 0 0 0 0 0 1.9130 -7.0816 -0.5203 C 0 0 0 0 0 0 1.8614 -8.4894 -0.5335 C 0 0 0 0 0 0 2.6568 -9.2301 0.3619 C 0 0 0 0 0 0 3.5014 -8.5627 1.2676 C 0 0 0 0 0 0 3.5528 -7.1550 1.2805 C 0 0 0 0 0 0 2.6172 -10.5919 0.3604 O 0 0 0 0 0 0 0.9762 10.8637 1.4130 H 0 0 0 0 0 0 -0.0228 9.9332 0.2897 H 0 0 0 0 0 0 -0.3292 9.8395 2.0235 H 0 0 0 0 0 0 1.1723 8.5229 3.5196 H 0 0 0 0 0 0 2.7871 6.6287 3.6924 H 0 0 0 0 0 0 3.5367 6.8612 -0.5407 H 0 0 0 0 0 0 1.9252 8.7547 -0.7318 H 0 0 0 0 0 0 3.0216 3.5312 3.5465 H 0 0 0 0 0 0 1.6404 4.2084 2.6722 H 0 0 0 0 0 0 2.0808 2.5032 2.4751 H 0 0 0 0 0 0 3.5212 3.9966 -0.6055 H 0 0 0 0 0 0 1.9166 4.2827 0.0197 H 0 0 0 0 0 0 0.4039 2.5463 -0.6203 H 0 0 0 0 0 0 -0.0812 0.1659 -1.1015 H 0 0 0 0 0 0 4.0402 -0.8334 -0.2647 H 0 0 0 0 0 0 4.5115 1.5410 0.2318 H 0 0 0 0 0 0 2.9255 -2.5220 0.4467 H 0 0 0 0 0 0 3.5079 -4.4763 1.1487 H 0 0 0 0 0 0 1.2966 -6.5260 -1.2134 H 0 0 0 0 0 0 1.2077 -8.9860 -1.2352 H 0 0 0 0 0 0 4.1110 -9.1328 1.9538 H 0 0 0 0 0 0 4.2075 -6.6606 1.9832 H 0 0 0 0 0 0 2.0259 -10.9564 -0.2799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03476007 > 4.69366 > 9.14722e-05 > 1 > 11_S_8_13_12 > 11_S_8_13_12 > ZINC03476007-1235 $$$$ ZINC03476762 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.6210 -3.1473 -0.4667 C 0 0 0 0 0 0 9.7988 -3.6395 0.1261 C 0 0 0 0 0 0 10.5030 -2.8447 1.0507 C 0 0 0 0 0 0 10.0334 -1.5595 1.3869 C 0 0 0 0 0 0 8.8471 -1.0616 0.7981 C 0 0 0 0 0 0 8.1480 -1.8634 -0.1330 C 0 0 0 0 0 0 8.3392 0.3278 1.1549 C 0 0 0 0 0 0 7.0771 0.6174 0.5656 O 0 0 0 0 0 0 6.5127 1.8645 0.7416 C 0 0 0 0 0 0 7.0999 2.8515 1.5761 C 0 0 0 0 0 0 6.4915 4.1067 1.7514 C 0 0 0 0 0 0 5.2854 4.3989 1.0963 C 0 0 0 0 0 0 4.6901 3.4325 0.2667 C 0 0 0 0 0 0 5.2881 2.1602 0.0773 C 0 0 0 0 0 0 4.6192 1.1636 -0.8223 C 0 0 0 0 0 0 5.1770 0.2080 -1.3634 O 0 0 0 0 0 0 3.3070 1.4187 -0.9782 O 0 0 0 0 0 0 2.5178 0.5736 -1.8107 C 0 0 0 0 0 0 1.0553 1.0209 -1.7617 C 0 0 0 0 0 0 0.3017 0.7102 -2.6813 O 0 0 0 0 0 0 0.6915 1.7434 -0.6864 N 0 0 0 0 0 0 -0.5680 2.3075 -0.3499 C 0 0 0 0 0 0 -1.7940 1.8900 -0.9208 C 0 0 0 0 0 0 -3.0055 2.4892 -0.5231 C 0 0 0 0 0 0 -3.0129 3.5163 0.4477 C 0 0 0 0 0 0 -1.7932 3.9109 1.0356 C 0 0 0 0 0 0 -0.5812 3.3129 0.6397 C 0 0 0 0 0 0 -4.2954 4.1569 0.8911 C 0 0 0 0 0 0 -4.4487 4.5921 2.0258 O 0 0 0 0 0 0 -5.2318 4.2953 -0.0381 N 0 0 0 0 0 0 10.9311 -0.6130 2.5211 Cl 0 0 0 0 0 0 8.0783 -3.7520 -1.1795 H 0 0 0 0 0 0 10.1631 -4.6240 -0.1294 H 0 0 0 0 0 0 11.4087 -3.2196 1.5044 H 0 0 0 0 0 0 7.2438 -1.4972 -0.5994 H 0 0 0 0 0 0 9.0824 1.0541 0.8222 H 0 0 0 0 0 0 8.2555 0.3933 2.2408 H 0 0 0 0 0 0 8.0239 2.6716 2.1036 H 0 0 0 0 0 0 6.9534 4.8459 2.3899 H 0 0 0 0 0 0 4.8194 5.3654 1.2263 H 0 0 0 0 0 0 3.7702 3.6927 -0.2362 H 0 0 0 0 0 0 2.5759 -0.4645 -1.4784 H 0 0 0 0 0 0 2.8738 0.6161 -2.8417 H 0 0 0 0 0 0 1.4579 1.9567 -0.0660 H 0 0 0 0 0 0 -1.8332 1.1012 -1.6570 H 0 0 0 0 0 0 -3.9282 2.1383 -0.9608 H 0 0 0 0 0 0 -1.7904 4.6794 1.7964 H 0 0 0 0 0 0 0.3373 3.6393 1.1054 H 0 0 0 0 0 0 -5.0507 3.9889 -0.9787 H 0 0 0 0 0 0 -6.0909 4.7500 0.2230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03476762 > -8.40503 > 7.54746e-05 > 1 > ZINC03476762-1236 $$$$ ZINC03478210 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.2954 -7.0280 -0.7568 C 0 0 0 0 0 0 0.2737 -5.5379 -1.0277 C 0 0 0 0 0 0 0.3580 -4.6223 0.0406 C 0 0 0 0 0 0 0.3323 -3.2367 -0.2121 C 0 0 0 0 0 0 0.2236 -2.7516 -1.5346 C 0 0 0 0 0 0 0.1315 -3.6747 -2.5992 C 0 0 0 0 0 0 0.1571 -5.0605 -2.3486 C 0 0 0 0 0 0 0.2022 -1.3152 -1.8191 C 0 0 0 0 0 0 -0.5687 -0.7677 -2.7712 N 0 0 0 0 0 0 -0.3170 0.5998 -2.7620 N 0 0 0 0 0 0 0.5987 0.7942 -1.8125 C 0 0 0 0 0 0 0.9356 -0.3576 -1.2190 N 0 0 0 0 0 0 1.9114 -0.5108 -0.2045 N 0 0 0 0 0 0 1.3179 2.3378 -1.3601 S 0 0 0 0 0 0 0.5551 3.3932 -2.6407 C 0 0 0 0 0 0 0.9983 4.8539 -2.5803 C 0 0 0 0 0 0 0.9881 5.5296 -3.6058 O 0 0 0 0 0 0 1.3718 5.3045 -1.3726 N 0 0 0 0 0 0 1.9140 6.5573 -0.9870 C 0 0 0 0 0 0 1.8304 7.7351 -1.7675 C 0 0 0 0 0 0 2.3985 8.9355 -1.2980 C 0 0 0 0 0 0 3.0463 8.9713 -0.0485 C 0 0 0 0 0 0 3.1231 7.8046 0.7355 C 0 0 0 0 0 0 2.5594 6.6000 0.2684 C 0 0 0 0 0 0 2.6218 5.4652 1.0379 O 0 0 0 0 0 0 3.8342 4.8320 1.1380 C 0 0 0 0 0 0 4.5463 4.4182 -0.0098 C 0 0 0 0 0 0 5.7807 3.7532 0.1240 C 0 0 0 0 0 0 6.3064 3.4941 1.4047 C 0 0 0 0 0 0 5.5955 3.8986 2.5514 C 0 0 0 0 0 0 4.3610 4.5638 2.4168 C 0 0 0 0 0 0 0.7428 -7.5692 -1.5910 H 0 0 0 0 0 0 0.8748 -7.2536 0.1389 H 0 0 0 0 0 0 -0.7198 -7.3983 -0.6119 H 0 0 0 0 0 0 0.4380 -4.9775 1.0580 H 0 0 0 0 0 0 0.3866 -2.5468 0.6173 H 0 0 0 0 0 0 0.0382 -3.3160 -3.6147 H 0 0 0 0 0 0 0.0830 -5.7528 -3.1752 H 0 0 0 0 0 0 2.6937 -0.9972 -0.6191 H 0 0 0 0 0 0 2.2289 0.4199 0.0335 H 0 0 0 0 0 0 0.8029 2.9957 -3.6259 H 0 0 0 0 0 0 -0.5306 3.3579 -2.5451 H 0 0 0 0 0 0 1.3752 4.6020 -0.6460 H 0 0 0 0 0 0 1.3322 7.7426 -2.7253 H 0 0 0 0 0 0 2.3336 9.8306 -1.8998 H 0 0 0 0 0 0 3.4805 9.8934 0.3100 H 0 0 0 0 0 0 3.6154 7.8301 1.6964 H 0 0 0 0 0 0 4.1501 4.6115 -0.9961 H 0 0 0 0 0 0 6.3241 3.4437 -0.7571 H 0 0 0 0 0 0 7.2543 2.9852 1.5073 H 0 0 0 0 0 0 5.9964 3.6989 3.5345 H 0 0 0 0 0 0 3.8147 4.8712 3.2965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03478210 > 17.9179 > 9.34853e-05 > 1 > ZINC03478210-1237 $$$$ ZINC03479032 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 14.8508 2.4939 2.2529 C 0 0 0 0 0 0 14.7484 3.8353 1.8386 C 0 0 0 0 0 0 13.4829 4.3995 1.5833 C 0 0 0 0 0 0 12.3090 3.6259 1.7299 C 0 0 0 0 0 0 12.4218 2.2830 2.1636 C 0 0 0 0 0 0 13.6874 1.7189 2.4185 C 0 0 0 0 0 0 10.9825 4.2572 1.4647 C 0 0 0 0 0 0 10.7851 5.4464 1.7179 O 0 0 0 0 0 0 9.8984 3.4092 0.8841 C 0 0 0 0 0 0 10.1737 2.3722 -0.0368 C 0 0 0 0 0 0 9.1262 1.6005 -0.5760 C 0 0 0 0 0 0 7.7869 1.8514 -0.2209 C 0 0 0 0 0 0 7.5070 2.9006 0.6888 C 0 0 0 0 0 0 8.5545 3.6723 1.2299 C 0 0 0 0 0 0 6.8297 1.0481 -0.7966 O 0 0 0 0 0 0 5.4689 1.3040 -0.4755 C 0 0 0 0 0 0 4.5573 0.3211 -1.2133 C 0 0 0 0 0 0 4.9928 -0.5732 -1.9382 O 0 0 0 0 0 0 3.2582 0.5519 -0.9727 O 0 0 0 0 0 0 2.2820 -0.2878 -1.5890 C 0 0 0 0 0 0 0.8682 0.1434 -1.1847 C 0 0 0 0 0 0 -0.0953 -0.4566 -1.6554 O 0 0 0 0 0 0 0.7759 1.1813 -0.3336 N 0 0 0 0 0 0 -0.3733 1.8085 0.2183 C 0 0 0 0 0 0 -1.6514 1.2023 0.2671 C 0 0 0 0 0 0 -2.7406 1.8817 0.8474 C 0 0 0 0 0 0 -2.5730 3.1777 1.3855 C 0 0 0 0 0 0 -1.2927 3.7686 1.3608 C 0 0 0 0 0 0 -0.2026 3.0908 0.7813 C 0 0 0 0 0 0 -3.7194 3.9103 2.0184 C 0 0 0 0 0 0 -3.5585 4.7004 2.9405 O 0 0 0 0 0 0 -4.9125 3.7119 1.4736 N 0 0 0 0 0 0 15.8214 2.0619 2.4506 H 0 0 0 0 0 0 15.6403 4.4338 1.7198 H 0 0 0 0 0 0 13.4132 5.4330 1.2720 H 0 0 0 0 0 0 11.5378 1.6779 2.3095 H 0 0 0 0 0 0 13.7656 0.6920 2.7463 H 0 0 0 0 0 0 11.1895 2.1639 -0.3423 H 0 0 0 0 0 0 9.3491 0.8081 -1.2762 H 0 0 0 0 0 0 6.4979 3.1381 0.9881 H 0 0 0 0 0 0 8.3238 4.4742 1.9180 H 0 0 0 0 0 0 5.1996 2.3206 -0.7638 H 0 0 0 0 0 0 5.3089 1.1949 0.5975 H 0 0 0 0 0 0 2.4287 -1.3279 -1.2916 H 0 0 0 0 0 0 2.3658 -0.2382 -2.6763 H 0 0 0 0 0 0 1.6675 1.5895 -0.0988 H 0 0 0 0 0 0 -1.8192 0.2091 -0.1220 H 0 0 0 0 0 0 -3.7002 1.3882 0.8885 H 0 0 0 0 0 0 -1.1489 4.7506 1.7901 H 0 0 0 0 0 0 0.7645 3.5719 0.7730 H 0 0 0 0 0 0 -5.0020 3.1091 0.6736 H 0 0 0 0 0 0 -5.6952 4.2148 1.8577 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03479032 > 4.14344 > 8.13928e-05 > 1 > ZINC03479032-1238 $$$$ ZINC03484163 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.6018 5.5972 -0.3154 C 0 0 0 0 0 0 3.4802 6.9889 -0.4961 C 0 0 0 0 0 0 2.2400 7.6185 -0.2726 C 0 0 0 0 0 0 1.1242 6.8579 0.1258 C 0 0 0 0 0 0 1.2361 5.4626 0.2971 C 0 0 0 0 0 0 2.4847 4.8368 0.0839 C 0 0 0 0 0 0 0.1419 4.7848 0.6960 N 0 0 0 0 0 0 -0.4778 3.6414 0.3383 C 0 0 0 0 0 0 -1.8479 3.3941 0.6453 C 0 0 0 0 0 0 -2.3857 2.1537 0.2226 C 0 0 0 0 0 0 -1.5840 1.2388 -0.4789 C 0 0 0 0 0 0 -0.2531 1.5886 -0.7387 C 0 0 0 0 0 0 0.2811 2.7563 -0.3422 N 0 0 0 0 0 0 -2.7212 4.3672 1.3838 C 0 0 0 0 0 0 -2.3115 5.4065 1.9027 O 0 0 0 0 0 0 -4.0160 4.0059 1.4051 O 0 0 0 0 0 0 -4.9641 4.8201 2.0918 C 0 0 0 0 0 0 -6.3737 4.2641 1.8797 C 0 0 0 0 0 0 -7.2601 4.5527 2.6798 O 0 0 0 0 0 0 -6.5554 3.5016 0.7858 N 0 0 0 0 0 0 -7.7271 2.8498 0.3167 C 0 0 0 0 0 0 -7.7417 2.4442 -1.0366 C 0 0 0 0 0 0 -8.8625 1.7770 -1.5697 C 0 0 0 0 0 0 -9.9686 1.5030 -0.7453 C 0 0 0 0 0 0 -9.9656 1.8911 0.6073 C 0 0 0 0 0 0 -8.8451 2.5602 1.1393 C 0 0 0 0 0 0 -11.3869 0.6626 -1.4439 S 0 0 0 0 0 0 -10.9326 -0.4919 -2.2290 O 0 0 0 0 0 0 -12.4180 0.5277 -0.4072 O 0 0 0 0 0 0 -11.9821 1.8024 -2.5535 N 0 0 0 0 0 0 -0.0641 7.4708 0.3494 F 0 0 0 0 0 0 4.5514 5.1090 -0.4811 H 0 0 0 0 0 0 4.3366 7.5726 -0.8018 H 0 0 0 0 0 0 2.1392 8.6854 -0.4031 H 0 0 0 0 0 0 2.5903 3.7712 0.2259 H 0 0 0 0 0 0 -0.5139 5.4254 1.1351 H 0 0 0 0 0 0 -3.4101 1.8805 0.4271 H 0 0 0 0 0 0 -1.9756 0.2881 -0.8091 H 0 0 0 0 0 0 0.3995 0.9160 -1.2754 H 0 0 0 0 0 0 -4.7410 4.8422 3.1601 H 0 0 0 0 0 0 -4.9376 5.8472 1.7229 H 0 0 0 0 0 0 -5.7311 3.4169 0.2109 H 0 0 0 0 0 0 -6.8988 2.6458 -1.6819 H 0 0 0 0 0 0 -8.8861 1.4678 -2.6049 H 0 0 0 0 0 0 -10.8183 1.6703 1.2331 H 0 0 0 0 0 0 -8.8647 2.8328 2.1843 H 0 0 0 0 0 0 -12.4532 2.5413 -2.0365 H 0 0 0 0 0 0 -12.6368 1.3271 -3.1706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03484163 > -55.3551 > 9.89144e-05 > 1 > ZINC03484163-1239 $$$$ ZINC03486474 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.6061 -0.1344 -1.6411 C 0 0 0 0 0 0 -0.9582 1.1908 -2.0063 C 0 0 0 0 0 0 -1.3094 1.8008 -3.2303 C 0 0 0 0 0 0 -0.7200 3.0188 -3.6211 C 0 0 0 0 0 0 0.2267 3.6539 -2.7857 C 0 0 0 0 0 0 0.5827 3.0444 -1.5646 C 0 0 0 0 0 0 -0.0054 1.8269 -1.1667 C 0 0 0 0 0 0 0.5446 1.1134 0.4002 S 0 0 0 0 0 0 1.4300 2.0573 1.0983 O 0 0 0 0 0 0 -0.5854 0.4802 1.0950 O 0 0 0 0 0 0 1.5510 -0.1887 -0.0905 N 0 0 0 0 0 0 2.4363 -0.2053 -1.0977 C 0 0 0 0 0 0 3.3125 0.8761 -1.3275 C 0 0 0 0 0 0 4.2171 0.8341 -2.4035 C 0 0 0 0 0 0 4.2528 -0.2926 -3.2454 C 0 0 0 0 0 0 3.3853 -1.3777 -3.0119 C 0 0 0 0 0 0 2.4669 -1.3433 -1.9326 C 0 0 0 0 0 0 1.5742 -2.3565 -1.6421 O 0 0 0 0 0 0 1.6008 -3.5239 -2.4499 C 0 0 0 0 0 0 0.8968 4.9312 -3.1976 C 0 0 0 0 0 0 2.0781 5.1252 -2.9191 O 0 0 0 0 0 0 0.0904 5.8070 -3.8207 N 0 0 0 0 0 0 0.3905 7.0867 -4.3613 C 0 0 0 0 0 0 1.5231 7.8513 -3.9911 C 0 0 0 0 0 0 1.7431 9.1209 -4.5605 C 0 0 0 0 0 0 0.8398 9.6470 -5.5116 C 0 0 0 0 0 0 -0.3024 8.8959 -5.8583 C 0 0 0 0 0 0 -0.5251 7.6271 -5.2889 C 0 0 0 0 0 0 1.0523 11.0029 -6.1188 C 0 0 0 0 0 0 0.1185 11.7104 -6.4764 O 0 0 0 0 0 0 2.3129 11.3641 -6.3185 N 0 0 0 0 0 0 -2.2938 -0.0048 -0.8049 H 0 0 0 0 0 0 -2.1734 -0.5448 -2.4766 H 0 0 0 0 0 0 -0.8561 -0.8742 -1.3624 H 0 0 0 0 0 0 -2.0267 1.3279 -3.8861 H 0 0 0 0 0 0 -0.9866 3.4456 -4.5776 H 0 0 0 0 0 0 1.3220 3.5104 -0.9277 H 0 0 0 0 0 0 1.1013 -1.0823 0.0326 H 0 0 0 0 0 0 3.2998 1.7416 -0.6803 H 0 0 0 0 0 0 4.8832 1.6669 -2.5785 H 0 0 0 0 0 0 4.9491 -0.3252 -4.0711 H 0 0 0 0 0 0 3.4433 -2.2239 -3.6784 H 0 0 0 0 0 0 2.5722 -4.0183 -2.4048 H 0 0 0 0 0 0 0.8550 -4.2304 -2.0857 H 0 0 0 0 0 0 1.3582 -3.2954 -3.4885 H 0 0 0 0 0 0 -0.8514 5.4805 -3.9575 H 0 0 0 0 0 0 2.2315 7.4933 -3.2590 H 0 0 0 0 0 0 2.6042 9.6908 -4.2443 H 0 0 0 0 0 0 -1.0125 9.2994 -6.5670 H 0 0 0 0 0 0 -1.4078 7.0756 -5.5779 H 0 0 0 0 0 0 3.0579 10.7342 -6.0746 H 0 0 0 0 0 0 2.4839 12.2564 -6.7518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03486474 > -30.3816 > 6.07067e-05 > 1 > ZINC03486474-1240 $$$$ ZINC03486534 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1073 1.2027 -0.3135 C 0 0 0 0 0 0 -0.0861 -0.3167 -0.2934 C 0 0 0 0 0 0 -0.0377 -0.9842 0.9469 C 0 0 0 0 0 0 -0.0171 -2.3895 1.0007 C 0 0 0 0 0 0 -0.0389 -3.1512 -0.1905 C 0 0 0 0 0 0 -0.0892 -2.4789 -1.4320 C 0 0 0 0 0 0 -0.1229 -1.0648 -1.4954 C 0 0 0 0 0 0 -0.1504 -0.3499 -2.7240 N 0 0 0 0 0 0 -0.5393 -0.7439 -3.9464 C 0 0 0 0 0 0 -0.9617 -1.8625 -4.2336 O 0 0 0 0 0 0 -0.4409 0.3071 -4.9784 C 0 0 0 0 0 0 -0.7385 0.2728 -6.3133 C 0 0 0 0 0 0 -0.4560 1.5687 -6.8294 C 0 0 0 0 0 0 -0.0054 2.3046 -5.7706 C 0 0 0 0 0 0 0.0097 1.5529 -4.6347 O 0 0 0 0 0 0 -0.0067 -4.6415 -0.1683 C 0 0 0 0 0 0 -0.0088 -5.3446 -1.1801 O 0 0 0 0 0 0 0.0298 -5.1425 1.0719 O 0 0 0 0 0 0 0.0535 -6.5492 1.2658 C 0 0 0 0 0 0 0.0894 -6.8696 2.7626 C 0 0 0 0 0 0 -0.0846 -5.9786 3.5946 O 0 0 0 0 0 0 0.2977 -8.1631 3.0630 N 0 0 0 0 0 0 0.4154 -8.7746 4.2738 C 0 0 0 0 0 0 0.4614 -10.1422 4.4818 C 0 0 0 0 0 0 0.6506 -10.4939 5.8576 C 0 0 0 0 0 0 0.7127 -9.4109 6.6905 C 0 0 0 0 0 0 0.5635 -7.9253 5.8056 S 0 0 0 0 0 0 0.3657 -11.1506 3.3783 C 0 0 0 0 0 0 0.6391 -10.8970 2.2087 O 0 0 0 0 0 0 -0.1208 -12.3374 3.7216 N 0 0 0 0 0 0 0.7803 1.5902 -0.8141 H 0 0 0 0 0 0 -0.9926 1.5653 -0.8368 H 0 0 0 0 0 0 -0.1273 1.6134 0.6963 H 0 0 0 0 0 0 -0.0161 -0.4235 1.8702 H 0 0 0 0 0 0 0.0193 -2.8730 1.9677 H 0 0 0 0 0 0 -0.0925 -3.0710 -2.3358 H 0 0 0 0 0 0 0.1021 0.6242 -2.6806 H 0 0 0 0 0 0 -1.1145 -0.5914 -6.8426 H 0 0 0 0 0 0 -0.5684 1.9169 -7.8462 H 0 0 0 0 0 0 0.3294 3.3260 -5.6561 H 0 0 0 0 0 0 -0.8341 -7.0084 0.8267 H 0 0 0 0 0 0 0.9322 -6.9820 0.7835 H 0 0 0 0 0 0 0.3861 -8.7904 2.2723 H 0 0 0 0 0 0 0.7403 -11.5177 6.1892 H 0 0 0 0 0 0 0.8467 -9.3830 7.7626 H 0 0 0 0 0 0 -0.4121 -12.5094 4.6687 H 0 0 0 0 0 0 -0.2292 -13.0296 2.9979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03486534 > -19.0963 > 8.26069e-05 > 1 > ZINC03486534-1241 $$$$ ZINC03486950 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.1924 1.6738 -2.3477 C 0 0 0 0 0 0 -0.7906 2.0741 -0.9944 C 0 0 0 0 0 0 -0.0528 1.4296 0.1870 C 0 0 0 0 0 0 -0.6564 1.8347 1.5473 C 0 0 0 0 0 0 0.0709 1.2247 2.6869 N 0 0 0 0 0 0 -0.3655 0.0212 3.1520 C 0 0 0 0 0 0 -1.2953 -0.6148 2.6475 O 0 0 0 0 0 0 0.3393 -0.5223 4.3591 C 0 0 0 0 0 0 -0.0509 -1.7416 4.9550 C 0 0 0 0 0 0 0.6299 -2.2199 6.0913 C 0 0 0 0 0 0 1.6995 -1.4802 6.6314 C 0 0 0 0 0 0 2.0888 -0.2645 6.0360 C 0 0 0 0 0 0 1.4106 0.2191 4.8984 C 0 0 0 0 0 0 1.8187 1.4235 4.3198 N 0 0 0 0 0 0 1.1940 1.8841 3.2764 C 0 0 0 0 0 0 1.7004 3.4233 2.4330 S 0 0 0 0 0 0 3.1289 3.9050 3.4418 C 0 0 0 0 0 0 3.7111 5.1891 2.8995 C 0 0 0 0 0 0 4.6833 5.0603 2.0027 N 0 0 0 0 0 0 5.0928 6.2283 1.5586 C 0 0 0 0 0 0 4.6845 7.4300 1.9008 N 0 0 0 0 0 0 3.7161 7.3850 2.8041 C 0 0 0 0 0 0 3.1717 6.3163 3.3544 N 0 0 0 0 0 0 3.1730 8.5633 3.2560 N 0 0 0 0 0 0 3.2686 9.8601 2.8979 C 0 0 0 0 0 0 4.5140 10.4432 2.5726 C 0 0 0 0 0 0 4.5993 11.8047 2.2268 C 0 0 0 0 0 0 3.4395 12.6000 2.2105 C 0 0 0 0 0 0 2.1957 12.0315 2.5422 C 0 0 0 0 0 0 2.1030 10.6665 2.8884 C 0 0 0 0 0 0 0.7441 10.0826 3.2383 C 0 0 0 0 0 0 6.0804 6.1809 0.6282 N 0 0 0 0 0 0 -0.7361 2.1439 -3.1677 H 0 0 0 0 0 0 0.8516 1.9789 -2.4248 H 0 0 0 0 0 0 -0.2385 0.5944 -2.4962 H 0 0 0 0 0 0 -1.8434 1.7890 -0.9687 H 0 0 0 0 0 0 -0.7625 3.1602 -0.8970 H 0 0 0 0 0 0 -0.0883 0.3436 0.0840 H 0 0 0 0 0 0 1.0013 1.7056 0.1440 H 0 0 0 0 0 0 -0.7339 2.9174 1.6369 H 0 0 0 0 0 0 -1.7048 1.5293 1.5614 H 0 0 0 0 0 0 -0.8728 -2.3091 4.5407 H 0 0 0 0 0 0 0.3311 -3.1529 6.5473 H 0 0 0 0 0 0 2.2231 -1.8458 7.5027 H 0 0 0 0 0 0 2.9119 0.2955 6.4560 H 0 0 0 0 0 0 2.8224 4.0426 4.4793 H 0 0 0 0 0 0 3.8798 3.1141 3.4234 H 0 0 0 0 0 0 2.3856 8.3712 3.8489 H 0 0 0 0 0 0 5.4163 9.8497 2.5863 H 0 0 0 0 0 0 5.5568 12.2365 1.9758 H 0 0 0 0 0 0 3.5038 13.6455 1.9452 H 0 0 0 0 0 0 1.3116 12.6518 2.5280 H 0 0 0 0 0 0 0.7244 9.7649 4.2808 H 0 0 0 0 0 0 -0.0527 10.8122 3.0932 H 0 0 0 0 0 0 0.5263 9.2212 2.6060 H 0 0 0 0 0 0 6.5548 7.0428 0.4171 H 0 0 0 0 0 0 6.5619 5.3067 0.5053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03486950 > -209.754 > 5.77159e-05 > 1 > ZINC03486950-1242 $$$$ ZINC03488209 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6441 -2.2160 1.6360 C 0 0 0 0 0 0 -2.4439 -1.7392 0.8350 C 0 0 0 0 0 0 -2.2363 -0.3552 0.6682 C 0 0 0 0 0 0 -1.1342 0.1178 -0.0670 C 0 0 0 0 0 0 -0.2232 -0.7908 -0.6544 C 0 0 0 0 0 0 -0.4365 -2.1770 -0.4875 C 0 0 0 0 0 0 -1.5334 -2.6615 0.2646 C 0 0 0 0 0 0 -1.7885 -4.0489 0.4368 N 0 0 0 0 0 0 -0.9421 -5.0892 0.3925 C 0 0 0 0 0 0 0.2665 -5.0114 0.1787 O 0 0 0 0 0 0 -1.5770 -6.3971 0.6481 C 0 0 0 0 0 0 -1.0406 -7.6553 0.6771 C 0 0 0 0 0 0 -2.1081 -8.5488 0.9731 C 0 0 0 0 0 0 -3.2232 -7.7711 1.1048 C 0 0 0 0 0 0 -2.9187 -6.4576 0.9112 O 0 0 0 0 0 0 0.9486 -0.3271 -1.4496 C 0 0 0 0 0 0 1.6801 -1.0756 -2.0969 O 0 0 0 0 0 0 1.1329 1.0012 -1.3755 O 0 0 0 0 0 0 2.2057 1.6028 -2.0945 C 0 0 0 0 0 0 2.2605 3.0992 -1.7802 C 0 0 0 0 0 0 2.7774 3.8653 -2.5902 O 0 0 0 0 0 0 1.7217 3.4779 -0.6069 N 0 0 0 0 0 0 1.6064 4.7720 -0.0328 C 0 0 0 0 0 0 2.3964 5.8785 -0.4259 C 0 0 0 0 0 0 2.2340 7.1288 0.2027 C 0 0 0 0 0 0 1.2787 7.2960 1.2309 C 0 0 0 0 0 0 0.5128 6.1848 1.6404 C 0 0 0 0 0 0 0.6743 4.9339 1.0136 C 0 0 0 0 0 0 1.1007 8.6178 1.9186 C 0 0 0 0 0 0 0.7516 8.7017 3.0897 O 0 0 0 0 0 0 1.2686 9.6965 1.1651 N 0 0 0 0 0 0 -3.3231 -2.8437 2.4681 H 0 0 0 0 0 0 -4.2052 -1.3779 2.0502 H 0 0 0 0 0 0 -4.3209 -2.7912 1.0038 H 0 0 0 0 0 0 -2.9249 0.3552 1.1027 H 0 0 0 0 0 0 -1.0091 1.1844 -0.1829 H 0 0 0 0 0 0 0.2557 -2.8646 -0.9531 H 0 0 0 0 0 0 -2.7268 -4.3065 0.6980 H 0 0 0 0 0 0 0.0001 -7.8901 0.5033 H 0 0 0 0 0 0 -2.0644 -9.6236 1.0760 H 0 0 0 0 0 0 -4.2610 -7.9803 1.3237 H 0 0 0 0 0 0 3.1614 1.1539 -1.8177 H 0 0 0 0 0 0 2.0685 1.4635 -3.1684 H 0 0 0 0 0 0 1.2834 2.7229 -0.1018 H 0 0 0 0 0 0 3.1448 5.7898 -1.1992 H 0 0 0 0 0 0 2.8632 7.9512 -0.1038 H 0 0 0 0 0 0 -0.2041 6.2960 2.4422 H 0 0 0 0 0 0 0.0702 4.1025 1.3466 H 0 0 0 0 0 0 1.4892 9.5941 0.1892 H 0 0 0 0 0 0 1.1252 10.5965 1.5922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03488209 > -29.177 > 9.25409e-05 > 1 > ZINC03488209-1243 $$$$ ZINC03488276 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.3766 1.1758 4.0091 C 0 0 0 0 0 0 2.6468 0.8119 3.2698 C 0 0 0 0 0 0 2.9806 -0.5383 3.0461 C 0 0 0 0 0 0 4.1514 -0.8684 2.3368 C 0 0 0 0 0 0 5.0114 0.1432 1.8502 C 0 0 0 0 0 0 4.6771 1.4972 2.1005 C 0 0 0 0 0 0 3.4987 1.8280 2.7965 C 0 0 0 0 0 0 6.2480 -0.2497 1.1026 C 0 0 0 0 0 0 6.6341 -1.4180 1.0555 O 0 0 0 0 0 0 7.0482 0.8352 0.4618 C 0 0 0 0 0 0 8.3333 1.0692 1.0025 C 0 0 0 0 0 0 9.1515 2.0966 0.5006 C 0 0 0 0 0 0 8.6920 2.9009 -0.5548 C 0 0 0 0 0 0 7.4229 2.6676 -1.1159 C 0 0 0 0 0 0 6.5857 1.6302 -0.6318 C 0 0 0 0 0 0 5.2639 1.4037 -1.3003 C 0 0 0 0 0 0 4.6753 0.3216 -1.3435 O 0 0 0 0 0 0 4.7701 2.5287 -1.8551 O 0 0 0 0 0 0 3.5014 2.5400 -2.5069 C 0 0 0 0 0 0 2.3500 2.5482 -1.4895 C 0 0 0 0 0 0 1.8486 3.6225 -1.1641 O 0 0 0 0 0 0 1.9734 1.3506 -1.0080 N 0 0 0 0 0 0 0.9026 1.0111 -0.1382 C 0 0 0 0 0 0 -0.1554 1.8898 0.1976 C 0 0 0 0 0 0 -1.1875 1.4663 1.0580 C 0 0 0 0 0 0 -1.1786 0.1616 1.6015 C 0 0 0 0 0 0 -0.1408 -0.7220 1.2399 C 0 0 0 0 0 0 0.8911 -0.3002 0.3797 C 0 0 0 0 0 0 -2.2679 -0.3063 2.5214 C 0 0 0 0 0 0 -2.6012 -1.4825 2.5934 O 0 0 0 0 0 0 -2.7990 0.6138 3.3160 N 0 0 0 0 0 0 1.6146 1.5923 4.9879 H 0 0 0 0 0 0 0.8123 1.9177 3.4435 H 0 0 0 0 0 0 0.7370 0.3044 4.1520 H 0 0 0 0 0 0 2.3348 -1.3271 3.4048 H 0 0 0 0 0 0 4.3880 -1.9096 2.1659 H 0 0 0 0 0 0 5.3148 2.3014 1.7632 H 0 0 0 0 0 0 3.2511 2.8664 2.9656 H 0 0 0 0 0 0 8.6934 0.4582 1.8194 H 0 0 0 0 0 0 10.1297 2.2679 0.9270 H 0 0 0 0 0 0 9.3179 3.6920 -0.9427 H 0 0 0 0 0 0 7.1077 3.2909 -1.9410 H 0 0 0 0 0 0 3.3981 1.7003 -3.1969 H 0 0 0 0 0 0 3.4388 3.4440 -3.1132 H 0 0 0 0 0 0 2.5836 0.5854 -1.2660 H 0 0 0 0 0 0 -0.2059 2.8918 -0.2001 H 0 0 0 0 0 0 -1.9903 2.1522 1.2830 H 0 0 0 0 0 0 -0.1317 -1.7290 1.6333 H 0 0 0 0 0 0 1.6828 -0.9937 0.1342 H 0 0 0 0 0 0 -2.4678 1.5621 3.2754 H 0 0 0 0 0 0 -3.5126 0.3203 3.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03488276 > -19.8636 > 0.000130193 > 1 > ZINC03488276-1244 $$$$ ZINC03488406 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.2247 0.7936 0.5017 C 0 0 0 0 0 0 0.7590 1.6811 0.9794 C 0 0 0 0 0 0 2.0985 1.5369 0.5671 C 0 0 0 0 0 0 2.4603 0.5082 -0.3285 C 0 0 0 0 0 0 1.4715 -0.3835 -0.7986 C 0 0 0 0 0 0 0.1322 -0.2392 -0.3865 C 0 0 0 0 0 0 3.9102 0.3525 -0.7526 C 0 0 0 0 0 0 4.0395 -0.3984 -1.9531 O 0 0 0 0 0 0 5.2971 -0.7181 -2.4226 C 0 0 0 0 0 0 6.4798 -0.1717 -1.8594 C 0 0 0 0 0 0 7.7454 -0.4949 -2.3801 C 0 0 0 0 0 0 7.8521 -1.3689 -3.4733 C 0 0 0 0 0 0 6.6902 -1.9192 -4.0426 C 0 0 0 0 0 0 5.4060 -1.6063 -3.5295 C 0 0 0 0 0 0 4.1975 -2.2282 -4.1592 C 0 0 0 0 0 0 3.1221 -2.4218 -3.5915 O 0 0 0 0 0 0 4.4109 -2.5591 -5.4461 O 0 0 0 0 0 0 3.3670 -3.1707 -6.1990 C 0 0 0 0 0 0 3.8114 -3.3517 -7.6527 C 0 0 0 0 0 0 3.1621 -4.0882 -8.3910 O 0 0 0 0 0 0 4.8963 -2.6542 -8.0375 N 0 0 0 0 0 0 5.5474 -2.6032 -9.2988 C 0 0 0 0 0 0 6.4266 -1.5208 -9.5262 C 0 0 0 0 0 0 7.1211 -1.4096 -10.7472 C 0 0 0 0 0 0 6.9461 -2.3893 -11.7410 C 0 0 0 0 0 0 6.0820 -3.4790 -11.5262 C 0 0 0 0 0 0 5.3861 -3.5886 -10.3055 C 0 0 0 0 0 0 7.8295 -2.2248 -13.2896 S 0 0 0 0 0 0 9.2362 -1.9034 -13.0182 O 0 0 0 0 0 0 7.4530 -3.3360 -14.1725 O 0 0 0 0 0 0 7.1334 -0.8309 -13.9657 N 0 0 0 0 0 0 -1.2522 0.9032 0.8175 H 0 0 0 0 0 0 0.4859 2.4718 1.6631 H 0 0 0 0 0 0 2.8485 2.2192 0.9396 H 0 0 0 0 0 0 1.7373 -1.1812 -1.4788 H 0 0 0 0 0 0 -0.6194 -0.9234 -0.7529 H 0 0 0 0 0 0 4.3362 1.3470 -0.8933 H 0 0 0 0 0 0 4.4483 -0.1386 0.0597 H 0 0 0 0 0 0 6.4461 0.5098 -1.0237 H 0 0 0 0 0 0 8.6354 -0.0703 -1.9386 H 0 0 0 0 0 0 8.8247 -1.6219 -3.8711 H 0 0 0 0 0 0 6.8019 -2.6029 -4.8715 H 0 0 0 0 0 0 3.1144 -4.1448 -5.7762 H 0 0 0 0 0 0 2.4652 -2.5557 -6.1857 H 0 0 0 0 0 0 5.2679 -2.0593 -7.3117 H 0 0 0 0 0 0 6.5728 -0.7618 -8.7711 H 0 0 0 0 0 0 7.7913 -0.5825 -10.9330 H 0 0 0 0 0 0 5.9594 -4.2290 -12.2942 H 0 0 0 0 0 0 4.7412 -4.4430 -10.1633 H 0 0 0 0 0 0 7.7310 -0.5200 -14.7283 H 0 0 0 0 0 0 6.2073 -1.0684 -14.3136 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03488406 > -4.85284 > 9.4359e-05 > 1 > ZINC03488406-1245 $$$$ ZINC03490228 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.5646 -0.3740 -4.1348 C 0 0 0 0 0 0 0.9630 -1.3791 -3.2339 C 0 0 0 0 0 0 0.6681 -1.2534 -1.8624 C 0 0 0 0 0 0 -0.0218 -0.1206 -1.3770 C 0 0 0 0 0 0 -0.4248 0.8802 -2.2911 C 0 0 0 0 0 0 -0.1324 0.7539 -3.6629 C 0 0 0 0 0 0 -0.3218 -0.0188 0.1199 C 0 0 1 0 0 0 0.4549 -0.5975 0.6226 H 0 0 0 0 0 0 -0.2129 1.4336 0.6490 C 0 0 0 0 0 0 -0.2359 1.5725 2.1728 C 0 0 0 0 0 0 -0.0842 0.6114 2.9273 O 0 0 0 0 0 0 -0.4292 2.8377 2.5629 O 0 0 0 0 0 0 -0.4655 3.1396 3.9563 C 0 0 0 0 0 0 -0.7412 4.6312 4.1661 C 0 0 0 0 0 0 -0.4780 5.1399 5.2535 O 0 0 0 0 0 0 -1.2616 5.2954 3.1182 N 0 0 0 0 0 0 -1.6233 6.6638 2.9941 C 0 0 0 0 0 0 -1.8452 7.5214 4.0982 C 0 0 0 0 0 0 -2.2165 8.8649 3.8935 C 0 0 0 0 0 0 -2.3694 9.3754 2.5846 C 0 0 0 0 0 0 -2.1759 8.5117 1.4866 C 0 0 0 0 0 0 -1.8049 7.1682 1.6892 C 0 0 0 0 0 0 -2.7754 10.8007 2.3491 C 0 0 0 0 0 0 -3.4362 11.1384 1.3747 O 0 0 0 0 0 0 -2.3138 11.6910 3.2174 N 0 0 0 0 0 0 -1.5898 -0.6481 0.4991 N 0 0 0 0 0 0 -2.8123 -0.4256 -0.0012 C 0 0 0 0 0 0 -3.0756 0.4713 -0.7989 O 0 0 0 0 0 0 -3.8719 -1.3781 0.4704 C 0 0 0 0 0 0 -3.8719 -1.8740 1.7961 C 0 0 0 0 0 0 -4.8832 -2.7566 2.2250 C 0 0 0 0 0 0 -5.9056 -3.1427 1.3373 C 0 0 0 0 0 0 -5.9218 -2.6402 0.0223 C 0 0 0 0 0 0 -4.9114 -1.7572 -0.4067 C 0 0 0 0 0 0 0.7854 -0.4716 -5.1879 H 0 0 0 0 0 0 1.4914 -2.2491 -3.5960 H 0 0 0 0 0 0 0.9748 -2.0355 -1.1832 H 0 0 0 0 0 0 -0.9820 1.7416 -1.9539 H 0 0 0 0 0 0 -0.4525 1.5200 -4.3543 H 0 0 0 0 0 0 0.7234 1.8704 0.3017 H 0 0 0 0 0 0 -1.0153 2.0447 0.2366 H 0 0 0 0 0 0 -1.2493 2.5670 4.4556 H 0 0 0 0 0 0 0.4859 2.8831 4.4261 H 0 0 0 0 0 0 -1.3482 4.7318 2.2857 H 0 0 0 0 0 0 -1.7503 7.1684 5.1142 H 0 0 0 0 0 0 -2.3980 9.4918 4.7538 H 0 0 0 0 0 0 -2.3137 8.8855 0.4813 H 0 0 0 0 0 0 -1.6601 6.5324 0.8279 H 0 0 0 0 0 0 -1.7169 11.3916 3.9692 H 0 0 0 0 0 0 -2.5442 12.6590 3.0663 H 0 0 0 0 0 0 -1.5244 -1.4198 1.1432 H 0 0 0 0 0 0 -3.1079 -1.5727 2.4984 H 0 0 0 0 0 0 -4.8794 -3.1327 3.2380 H 0 0 0 0 0 0 -6.6826 -3.8174 1.6670 H 0 0 0 0 0 0 -6.7108 -2.9277 -0.6577 H 0 0 0 0 0 0 -4.9304 -1.3676 -1.4155 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03490228 > 7_R_26_4_9_8 > -39.2 > 8.40916e-05 > 1 > 7_R_26_4_9_8 > 7_R_26_4_9_8 > ZINC03490228-1246 $$$$ ZINC03490231 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.6789 3.4121 1.4157 C 0 0 0 0 0 0 4.9303 2.4745 0.3960 C 0 0 0 0 0 0 3.8644 1.9583 -0.3666 C 0 0 0 0 0 0 2.5393 2.3759 -0.1145 C 0 0 0 0 0 0 2.2946 3.3172 0.9108 C 0 0 0 0 0 0 3.3603 3.8318 1.6743 C 0 0 0 0 0 0 1.3910 1.8340 -0.9637 C 0 0 2 0 0 0 1.8370 1.1854 -1.7193 H 0 0 0 0 0 0 0.7069 3.0032 -1.7155 C 0 0 0 0 0 0 -0.3160 2.6105 -2.7854 C 0 0 0 0 0 0 -0.7991 1.4802 -2.8557 O 0 0 0 0 0 0 -0.6252 3.6331 -3.5913 O 0 0 0 0 0 0 -1.5792 3.4341 -4.6344 C 0 0 0 0 0 0 -1.7860 4.7295 -5.4260 C 0 0 0 0 0 0 -2.6714 4.7716 -6.2768 O 0 0 0 0 0 0 -0.9728 5.7571 -5.1209 N 0 0 0 0 0 0 -0.9150 7.0679 -5.6661 C 0 0 0 0 0 0 -1.4783 7.4254 -6.9145 C 0 0 0 0 0 0 -1.3645 8.7444 -7.3961 C 0 0 0 0 0 0 -0.6897 9.7286 -6.6388 C 0 0 0 0 0 0 -0.1053 9.3636 -5.4083 C 0 0 0 0 0 0 -0.2179 8.0454 -4.9253 C 0 0 0 0 0 0 -0.5479 11.1349 -7.1428 C 0 0 0 0 0 0 0.4219 11.8308 -6.8686 O 0 0 0 0 0 0 -1.5693 11.6113 -7.8423 N 0 0 0 0 0 0 0.4067 0.9829 -0.2788 N 0 0 0 0 0 0 0.3731 0.4446 0.9496 C 0 0 0 0 0 0 1.2657 0.5391 1.7867 O 0 0 0 0 0 0 -0.8427 -0.3956 1.2228 C 0 0 0 0 0 0 -2.0991 -0.0776 0.6517 C 0 0 0 0 0 0 -3.2296 -0.8715 0.9299 C 0 0 0 0 0 0 -3.1179 -1.9825 1.7872 C 0 0 0 0 0 0 -1.8766 -2.2966 2.3720 C 0 0 0 0 0 0 -0.7461 -1.5033 2.0939 C 0 0 0 0 0 0 5.4956 3.8017 2.0058 H 0 0 0 0 0 0 5.9412 2.1459 0.2033 H 0 0 0 0 0 0 4.0721 1.2348 -1.1413 H 0 0 0 0 0 0 1.2847 3.6314 1.1285 H 0 0 0 0 0 0 3.1644 4.5407 2.4655 H 0 0 0 0 0 0 0.2151 3.6650 -1.0031 H 0 0 0 0 0 0 1.4765 3.5993 -2.2067 H 0 0 0 0 0 0 -1.2409 2.6552 -5.3202 H 0 0 0 0 0 0 -2.5388 3.1189 -4.2202 H 0 0 0 0 0 0 -0.3479 5.5627 -4.3532 H 0 0 0 0 0 0 -1.9916 6.7015 -7.5296 H 0 0 0 0 0 0 -1.7867 8.9853 -8.3603 H 0 0 0 0 0 0 0.4331 10.1035 -4.8319 H 0 0 0 0 0 0 0.2367 7.7982 -3.9771 H 0 0 0 0 0 0 -2.3818 11.0382 -7.9935 H 0 0 0 0 0 0 -1.5150 12.5627 -8.1662 H 0 0 0 0 0 0 -0.3720 0.7072 -0.8607 H 0 0 0 0 0 0 -2.2120 0.7797 0.0041 H 0 0 0 0 0 0 -4.1850 -0.6253 0.4895 H 0 0 0 0 0 0 -3.9853 -2.5899 2.0021 H 0 0 0 0 0 0 -1.7901 -3.1436 3.0372 H 0 0 0 0 0 0 0.2039 -1.7449 2.5510 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03490231 > 7_S_26_4_9_8 > -38.9414 > 0.000109598 > 1 > 7_S_26_4_9_8 > 7_S_26_4_9_8 > ZINC03490231-1247 $$$$ ZINC03490295 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -9.2291 -3.1097 -1.2414 C 0 0 0 0 0 0 -9.1971 -1.9618 -0.4262 C 0 0 0 0 0 0 -7.9649 -1.3572 -0.1082 C 0 0 0 0 0 0 -6.7585 -1.9004 -0.5989 C 0 0 0 0 0 0 -6.7968 -3.0462 -1.4225 C 0 0 0 0 0 0 -8.0287 -3.6511 -1.7404 C 0 0 0 0 0 0 -5.4370 -1.2296 -0.2677 C 0 0 0 0 0 0 -4.3427 -2.1369 -0.3221 O 0 0 0 0 0 0 -3.0800 -1.6595 -0.0484 C 0 0 0 0 0 0 -2.0255 -2.5914 -0.0889 C 0 0 0 0 0 0 -0.7003 -2.1958 0.1769 C 0 0 0 0 0 0 -0.3999 -0.8513 0.4872 C 0 0 0 0 0 0 -1.4583 0.0876 0.5315 C 0 0 0 0 0 0 -2.7841 -0.3106 0.2667 C 0 0 0 0 0 0 1.0143 -0.4651 0.7615 C 0 0 0 0 0 0 1.9434 -1.2699 0.8223 O 0 0 0 0 0 0 1.1717 0.8596 0.9188 O 0 0 0 0 0 0 2.4650 1.3831 1.2103 C 0 0 0 0 0 0 2.4127 2.9125 1.2474 C 0 0 0 0 0 0 3.3380 3.5317 1.7664 O 0 0 0 0 0 0 1.3429 3.4888 0.6690 N 0 0 0 0 0 0 1.0086 4.8632 0.5399 C 0 0 0 0 0 0 0.0446 5.2037 -0.4353 C 0 0 0 0 0 0 -0.3506 6.5448 -0.6103 C 0 0 0 0 0 0 0.2101 7.5487 0.1996 C 0 0 0 0 0 0 1.1637 7.2248 1.1824 C 0 0 0 0 0 0 1.5602 5.8834 1.3555 C 0 0 0 0 0 0 -0.2990 9.2479 -0.0442 S 0 0 0 0 0 0 -1.7620 9.3087 -0.1525 O 0 0 0 0 0 0 0.4372 10.1043 0.8942 O 0 0 0 0 0 0 0.3186 9.6007 -1.5864 N 0 0 0 0 0 0 -10.1739 -3.5740 -1.4852 H 0 0 0 0 0 0 -10.1181 -1.5448 -0.0451 H 0 0 0 0 0 0 -7.9484 -0.4753 0.5155 H 0 0 0 0 0 0 -5.8793 -3.4650 -1.8107 H 0 0 0 0 0 0 -8.0515 -4.5304 -2.3678 H 0 0 0 0 0 0 -5.5056 -0.7963 0.7315 H 0 0 0 0 0 0 -5.2874 -0.4176 -0.9808 H 0 0 0 0 0 0 -2.2383 -3.6239 -0.3254 H 0 0 0 0 0 0 0.0882 -2.9349 0.1398 H 0 0 0 0 0 0 -1.2719 1.1224 0.7767 H 0 0 0 0 0 0 -3.5579 0.4399 0.3145 H 0 0 0 0 0 0 2.8158 1.0122 2.1752 H 0 0 0 0 0 0 3.1888 1.0791 0.4518 H 0 0 0 0 0 0 0.7117 2.8276 0.2422 H 0 0 0 0 0 0 -0.3964 4.4433 -1.0635 H 0 0 0 0 0 0 -1.0828 6.8166 -1.3572 H 0 0 0 0 0 0 1.5836 8.0031 1.8031 H 0 0 0 0 0 0 2.2827 5.6622 2.1272 H 0 0 0 0 0 0 1.3252 9.7279 -1.5102 H 0 0 0 0 0 0 -0.1241 10.4566 -1.9134 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03490295 > -14.0532 > 0.000147986 > 1 > ZINC03490295-1248 $$$$ ZINC03490508 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.4593 -1.6016 -4.7349 C 0 0 0 0 0 0 1.4593 -2.6796 -3.7458 N 0 0 2 0 0 0 2.5924 -3.9493 -3.9403 S 0 0 0 0 0 0 2.2514 -4.9698 -2.9415 O 0 0 0 0 0 0 2.6284 -4.2720 -5.3737 O 0 0 0 0 0 0 4.1473 -3.1858 -3.4823 C 0 0 0 0 0 0 5.2722 -3.3344 -4.3147 C 0 0 0 0 0 0 6.4865 -2.7161 -3.9585 C 0 0 0 0 0 0 6.5690 -1.9515 -2.7762 C 0 0 0 0 0 0 5.4367 -1.7952 -1.9369 C 0 0 0 0 0 0 4.2218 -2.4179 -2.3051 C 0 0 0 0 0 0 5.4846 -0.9917 -0.6838 C 0 0 0 0 0 0 4.4948 -0.7405 0.0023 O 0 0 0 0 0 0 6.7246 -0.5820 -0.3747 O 0 0 0 0 0 0 6.9302 0.2208 0.7847 C 0 0 0 0 0 0 8.4240 0.4999 0.9649 C 0 0 0 0 0 0 8.7743 1.4704 1.6311 O 0 0 0 0 0 0 9.2661 -0.3753 0.3849 N 0 0 0 0 0 0 10.6868 -0.4047 0.3624 C 0 0 0 0 0 0 11.2972 -1.5950 -0.0881 C 0 0 0 0 0 0 12.6999 -1.7001 -0.1534 C 0 0 0 0 0 0 13.5113 -0.6161 0.2293 C 0 0 0 0 0 0 12.9086 0.5824 0.6644 C 0 0 0 0 0 0 11.5061 0.6899 0.7317 C 0 0 0 0 0 0 14.8747 -0.7393 0.1492 O 0 0 0 0 0 0 15.6070 -0.4861 1.2808 C 0 0 0 0 0 0 15.3793 -1.2064 2.4735 C 0 0 0 0 0 0 16.1473 -0.9339 3.6226 C 0 0 0 0 0 0 17.1493 0.0553 3.5820 C 0 0 0 0 0 0 17.3843 0.7699 2.3910 C 0 0 0 0 0 0 16.6155 0.4971 1.2424 C 0 0 0 0 0 0 2.4432 -1.1345 -4.7893 H 0 0 0 0 0 0 1.2079 -1.9947 -5.7213 H 0 0 0 0 0 0 0.7267 -0.8412 -4.4643 H 0 0 0 0 0 0 0.5362 -3.0936 -3.6249 H 0 0 0 0 0 0 5.1946 -3.9208 -5.2193 H 0 0 0 0 0 0 7.3532 -2.8264 -4.5948 H 0 0 0 0 0 0 7.5105 -1.4810 -2.5309 H 0 0 0 0 0 0 3.3368 -2.3188 -1.6913 H 0 0 0 0 0 0 6.3960 1.1682 0.6904 H 0 0 0 0 0 0 6.5601 -0.2841 1.6789 H 0 0 0 0 0 0 8.7973 -1.1326 -0.0874 H 0 0 0 0 0 0 10.6980 -2.4432 -0.3847 H 0 0 0 0 0 0 13.1594 -2.6153 -0.4967 H 0 0 0 0 0 0 13.5236 1.4236 0.9489 H 0 0 0 0 0 0 11.0873 1.6277 1.0635 H 0 0 0 0 0 0 14.6124 -1.9663 2.5066 H 0 0 0 0 0 0 15.9674 -1.4845 4.5345 H 0 0 0 0 0 0 17.7388 0.2643 4.4633 H 0 0 0 0 0 0 18.1545 1.5267 2.3573 H 0 0 0 0 0 0 16.7962 1.0433 0.3283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03490508 > -14.1356 > 9.8276e-05 > 1 > 2_R_3_1_35 > 2_R_3_1_35 > ZINC03490508-1249 $$$$ ZINC03490899 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.8450 -8.2998 1.8287 C 0 0 0 0 0 0 -2.6426 -7.6699 0.8534 C 0 0 0 0 0 0 -2.1194 -6.6033 0.0962 C 0 0 0 0 0 0 -0.7959 -6.1673 0.3105 C 0 0 0 0 0 0 -0.0011 -6.7952 1.2915 C 0 0 0 0 0 0 -0.5244 -7.8618 2.0484 C 0 0 0 0 0 0 -0.2357 -5.0110 -0.4875 C 0 0 0 0 0 0 -0.2144 -3.7908 0.2897 N 0 0 0 0 0 0 0.2236 -2.5143 -0.0128 C 0 0 0 0 0 0 0.7604 -2.1748 -1.1870 N 0 0 0 0 0 0 1.1137 -0.8332 -1.2247 N 0 0 0 0 0 0 0.8322 -0.2023 -0.0779 C 0 0 0 0 0 0 0.1017 -1.2156 1.1605 S 0 0 0 0 0 0 1.1434 1.5040 0.2373 S 0 0 0 0 0 0 1.8351 1.9848 -1.3858 C 0 0 0 0 0 0 2.2330 3.4568 -1.5062 C 0 0 0 0 0 0 2.5730 3.8910 -2.6038 O 0 0 0 0 0 0 2.1735 4.1909 -0.3812 N 0 0 0 0 0 0 2.4726 5.5639 -0.1721 C 0 0 0 0 0 0 3.2652 6.3381 -1.0528 C 0 0 0 0 0 0 3.5316 7.6919 -0.7682 C 0 0 0 0 0 0 3.0090 8.2958 0.3980 C 0 0 0 0 0 0 2.2435 7.5149 1.2886 C 0 0 0 0 0 0 1.9765 6.1613 1.0057 C 0 0 0 0 0 0 3.2920 9.7334 0.7213 C 0 0 0 0 0 0 3.3721 10.1395 1.8742 O 0 0 0 0 0 0 3.3763 10.5591 -0.3134 N 0 0 0 0 0 0 -2.2463 -9.1185 2.4085 H 0 0 0 0 0 0 -3.6562 -8.0047 0.6861 H 0 0 0 0 0 0 -2.7366 -6.1205 -0.6479 H 0 0 0 0 0 0 1.0116 -6.4590 1.4624 H 0 0 0 0 0 0 0.0874 -8.3443 2.7970 H 0 0 0 0 0 0 -0.8282 -4.8554 -1.3905 H 0 0 0 0 0 0 0.7775 -5.2508 -0.8141 H 0 0 0 0 0 0 -0.6101 -3.9068 1.2107 H 0 0 0 0 0 0 2.7171 1.3788 -1.5962 H 0 0 0 0 0 0 1.1044 1.7665 -2.1656 H 0 0 0 0 0 0 1.8104 3.6851 0.4139 H 0 0 0 0 0 0 3.6922 5.9111 -1.9480 H 0 0 0 0 0 0 4.1546 8.2539 -1.4478 H 0 0 0 0 0 0 1.8582 7.9608 2.1952 H 0 0 0 0 0 0 1.3829 5.5892 1.7038 H 0 0 0 0 0 0 3.2380 10.2060 -1.2449 H 0 0 0 0 0 0 3.5339 11.5353 -0.1260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03490899 > -42.5 > 7.70218e-05 > 1 > ZINC03490899-1250 $$$$ ZINC03492513 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0472 1.6933 -2.8445 C 0 0 0 0 0 0 0.3768 1.0259 -1.6489 C 0 0 0 0 0 0 1.2154 -0.1050 -1.6815 C 0 0 0 0 0 0 1.7269 -0.5722 -2.9102 C 0 0 0 0 0 0 1.3970 0.0992 -4.1063 C 0 0 0 0 0 0 0.5577 1.2299 -4.0727 C 0 0 0 0 0 0 2.6323 -1.7878 -2.9360 C 0 0 0 0 0 0 4.0719 -1.4430 -2.5220 C 0 0 0 0 0 0 4.9936 -2.6606 -2.5220 C 0 0 0 0 0 0 5.8717 -2.7928 -3.6218 C 0 0 0 0 0 0 6.7525 -3.8826 -3.7206 C 0 0 0 0 0 0 6.7666 -4.8593 -2.7136 C 0 0 0 0 0 0 5.8964 -4.7447 -1.6147 C 0 0 0 0 0 0 4.9935 -3.6554 -1.4943 C 0 0 0 0 0 0 4.0900 -3.6090 -0.2937 C 0 0 0 0 0 0 3.5398 -2.5986 0.1421 O 0 0 0 0 0 0 3.9144 -4.8216 0.2602 O 0 0 0 0 0 0 3.0851 -4.9609 1.4111 C 0 0 0 0 0 0 2.9662 -6.4387 1.7937 C 0 0 0 0 0 0 2.4572 -6.7389 2.8705 O 0 0 0 0 0 0 3.4166 -7.3297 0.8910 N 0 0 0 0 0 0 3.4442 -8.7488 0.9457 C 0 0 0 0 0 0 3.6244 -9.4368 -0.2751 C 0 0 0 0 0 0 3.6778 -10.8446 -0.2999 C 0 0 0 0 0 0 3.5624 -11.5684 0.9005 C 0 0 0 0 0 0 3.3928 -10.8979 2.1259 C 0 0 0 0 0 0 3.3375 -9.4897 2.1499 C 0 0 0 0 0 0 3.6224 -13.3570 0.8468 S 0 0 0 0 0 0 4.7472 -13.7833 0.0049 O 0 0 0 0 0 0 3.4406 -13.8800 2.2068 O 0 0 0 0 0 0 2.2038 -13.7489 -0.0009 N 0 0 0 0 0 0 -0.5959 2.5610 -2.8191 H 0 0 0 0 0 0 -0.0122 1.3817 -0.7059 H 0 0 0 0 0 0 1.4695 -0.6115 -0.7604 H 0 0 0 0 0 0 1.7856 -0.2481 -5.0527 H 0 0 0 0 0 0 0.3058 1.7428 -4.9896 H 0 0 0 0 0 0 2.2105 -2.5431 -2.2734 H 0 0 0 0 0 0 2.6286 -2.2253 -3.9350 H 0 0 0 0 0 0 4.4627 -0.6970 -3.2152 H 0 0 0 0 0 0 4.0977 -0.9461 -1.5532 H 0 0 0 0 0 0 5.8751 -2.0502 -4.4071 H 0 0 0 0 0 0 7.4192 -3.9656 -4.5669 H 0 0 0 0 0 0 7.4488 -5.6947 -2.7816 H 0 0 0 0 0 0 5.9495 -5.5092 -0.8535 H 0 0 0 0 0 0 3.5052 -4.4058 2.2518 H 0 0 0 0 0 0 2.0839 -4.5706 1.2187 H 0 0 0 0 0 0 3.7499 -6.9031 0.0391 H 0 0 0 0 0 0 3.7170 -8.8942 -1.2050 H 0 0 0 0 0 0 3.8096 -11.3803 -1.2291 H 0 0 0 0 0 0 3.3111 -11.4635 3.0428 H 0 0 0 0 0 0 3.2213 -9.0021 3.1065 H 0 0 0 0 0 0 2.2712 -14.7215 -0.2923 H 0 0 0 0 0 0 1.4093 -13.6182 0.6210 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03492513 > -13.8255 > 8.77827e-05 > 1 > ZINC03492513-1251 $$$$ ZINC03494662 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.7088 0.0085 0.9071 C 0 0 0 0 0 0 -1.5978 0.4210 2.2613 O 0 0 0 0 0 0 -0.3809 0.9133 2.6947 C 0 0 0 0 0 0 0.7719 1.0110 1.8755 C 0 0 0 0 0 0 1.9779 1.5167 2.3977 C 0 0 0 0 0 0 2.0474 1.9256 3.7417 C 0 0 0 0 0 0 0.9094 1.8331 4.5636 C 0 0 0 0 0 0 -0.3042 1.3364 4.0413 C 0 0 0 0 0 0 -1.4172 1.2222 4.7870 N 0 0 0 0 0 0 -1.9461 1.8733 5.8926 C 0 0 0 0 0 0 -1.2995 2.7752 6.6382 N 0 0 0 0 0 0 -2.0846 3.2533 7.6772 N 0 0 0 0 0 0 -3.3030 2.7008 7.6858 C 0 0 0 0 0 0 -3.5905 1.5324 6.4041 S 0 0 0 0 0 0 -4.5679 3.0659 8.8584 S 0 0 0 0 0 0 -3.6961 4.3299 9.8514 C 0 0 0 0 0 0 -4.5091 4.9134 11.0082 C 0 0 0 0 0 0 -4.0501 5.8651 11.6349 O 0 0 0 0 0 0 -5.6982 4.3380 11.2589 N 0 0 0 0 0 0 -6.6706 4.6482 12.2472 C 0 0 0 0 0 0 -6.3916 5.3967 13.4157 C 0 0 0 0 0 0 -7.4069 5.6499 14.3589 C 0 0 0 0 0 0 -8.7173 5.1632 14.1502 C 0 0 0 0 0 0 -8.9861 4.3932 12.9996 C 0 0 0 0 0 0 -7.9720 4.1389 12.0557 C 0 0 0 0 0 0 -9.8075 5.4153 15.1498 C 0 0 0 0 0 0 -10.7230 4.6219 15.3312 O 0 0 0 0 0 0 -9.7673 6.5843 15.7755 N 0 0 0 0 0 0 -1.0296 -0.8156 0.6844 H 0 0 0 0 0 0 -1.5142 0.8342 0.2213 H 0 0 0 0 0 0 -2.7236 -0.3422 0.7197 H 0 0 0 0 0 0 0.7588 0.7028 0.8419 H 0 0 0 0 0 0 2.8523 1.5878 1.7668 H 0 0 0 0 0 0 2.9726 2.3095 4.1462 H 0 0 0 0 0 0 0.9836 2.1438 5.5950 H 0 0 0 0 0 0 -2.1057 0.6929 4.2697 H 0 0 0 0 0 0 -2.7837 3.8983 10.2644 H 0 0 0 0 0 0 -3.3945 5.1516 9.2006 H 0 0 0 0 0 0 -5.9424 3.6105 10.6024 H 0 0 0 0 0 0 -5.4011 5.7763 13.6174 H 0 0 0 0 0 0 -7.1618 6.2078 15.2503 H 0 0 0 0 0 0 -9.9794 3.9965 12.8414 H 0 0 0 0 0 0 -8.2084 3.5503 11.1812 H 0 0 0 0 0 0 -9.0400 7.2427 15.5540 H 0 0 0 0 0 0 -10.5033 6.7950 16.4287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03494662 > -41.1386 > 8.06695e-05 > 1 > ZINC03494662-1252 $$$$ ZINC03494814 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.2160 7.2139 -2.6741 C 0 0 0 0 0 0 2.9894 5.9990 -3.3392 C 0 0 0 0 0 0 2.2209 4.9977 -2.7219 C 0 0 0 0 0 0 1.6601 5.1941 -1.4391 C 0 0 0 0 0 0 1.8990 6.4221 -0.7480 C 0 0 0 0 0 0 2.6780 7.4194 -1.3906 C 0 0 0 0 0 0 1.3730 6.7009 0.6317 C 0 0 0 0 0 0 1.0243 5.8311 1.4333 O 0 0 0 0 0 0 1.3072 8.0166 0.9078 O 0 0 0 0 0 0 0.8373 8.4472 2.1820 C 0 0 0 0 0 0 0.7737 9.9755 2.2171 C 0 0 0 0 0 0 0.8288 10.5549 3.2989 O 0 0 0 0 0 0 0.6637 10.5940 1.0270 N 0 0 0 0 0 0 0.5866 11.9805 0.7291 C 0 0 0 0 0 0 0.8932 12.3748 -0.5926 C 0 0 0 0 0 0 0.8241 13.7317 -0.9664 C 0 0 0 0 0 0 0.4360 14.6972 -0.0203 C 0 0 0 0 0 0 0.1157 14.3192 1.2968 C 0 0 0 0 0 0 0.1869 12.9621 1.6707 C 0 0 0 0 0 0 0.3637 16.4174 -0.5121 S 0 0 0 0 0 0 -0.2813 16.5238 -1.8268 O 0 0 0 0 0 0 -0.0876 17.2203 0.6315 O 0 0 0 0 0 0 2.0014 16.8045 -0.7405 N 0 0 0 0 0 0 0.9216 4.1972 -0.9026 N 0 0 0 0 0 0 0.1148 3.2378 -1.3898 C 0 0 0 0 0 0 -0.0463 2.0430 -0.6592 C 0 0 0 0 0 0 -0.8962 1.0278 -1.1401 C 0 0 0 0 0 0 -1.5932 1.2063 -2.3494 C 0 0 0 0 0 0 -1.4433 2.4008 -3.0776 C 0 0 0 0 0 0 -0.5935 3.4164 -2.5982 C 0 0 0 0 0 0 -2.4096 0.2307 -2.8103 F 0 0 0 0 0 0 3.8129 7.9831 -3.1435 H 0 0 0 0 0 0 3.4084 5.8292 -4.3203 H 0 0 0 0 0 0 2.0678 4.0649 -3.2450 H 0 0 0 0 0 0 2.8937 8.3563 -0.8987 H 0 0 0 0 0 0 -0.1602 8.0525 2.3838 H 0 0 0 0 0 0 1.5036 8.0947 2.9717 H 0 0 0 0 0 0 0.7080 9.9645 0.2395 H 0 0 0 0 0 0 1.1899 11.6441 -1.3311 H 0 0 0 0 0 0 1.0620 14.0445 -1.9731 H 0 0 0 0 0 0 -0.1882 15.0682 2.0137 H 0 0 0 0 0 0 -0.0784 12.6987 2.6841 H 0 0 0 0 0 0 2.4406 16.9026 0.1720 H 0 0 0 0 0 0 2.0476 17.6820 -1.2536 H 0 0 0 0 0 0 0.9160 4.2335 0.1126 H 0 0 0 0 0 0 0.4848 1.8919 0.2692 H 0 0 0 0 0 0 -1.0157 0.1105 -0.5837 H 0 0 0 0 0 0 -1.9842 2.5363 -4.0018 H 0 0 0 0 0 0 -0.4957 4.3335 -3.1600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03494814 > -16.5797 > 8.84568e-05 > 1 > ZINC03494814-1253 $$$$ ZINC03496640 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.2488 3.8477 1.5833 C 0 0 0 0 0 0 6.4281 3.4552 2.2336 C 0 0 0 0 0 0 7.0778 2.2707 1.8481 C 0 0 0 0 0 0 6.5621 1.4582 0.8107 C 0 0 0 0 0 0 5.3552 1.8461 0.1469 C 0 0 0 0 0 0 4.7210 3.0507 0.5520 C 0 0 0 0 0 0 4.7304 1.0404 -0.9626 C 0 0 0 0 0 0 5.2898 0.1171 -1.5592 O 0 0 0 0 0 0 3.4654 1.4142 -1.2346 O 0 0 0 0 0 0 2.7402 0.7540 -2.2688 C 0 0 0 0 0 0 1.3046 1.2830 -2.3172 C 0 0 0 0 0 0 0.6224 1.0737 -3.3171 O 0 0 0 0 0 0 0.8695 1.9335 -1.2223 N 0 0 0 0 0 0 -0.3917 2.5321 -0.9599 C 0 0 0 0 0 0 -0.7039 2.8118 0.3894 C 0 0 0 0 0 0 -1.9294 3.4197 0.7272 C 0 0 0 0 0 0 -2.8421 3.7606 -0.2871 C 0 0 0 0 0 0 -2.5420 3.4980 -1.6365 C 0 0 0 0 0 0 -1.3169 2.8882 -1.9737 C 0 0 0 0 0 0 -4.3980 4.5234 0.1634 S 0 0 0 0 0 0 -4.1506 5.6107 1.1185 O 0 0 0 0 0 0 -5.1929 4.7364 -1.0527 O 0 0 0 0 0 0 -5.1801 3.2865 1.0255 N 0 0 0 0 0 0 7.2249 0.3293 0.4796 N 0 0 0 0 0 0 8.4519 -0.2140 1.0380 C 0 0 0 0 0 0 8.8542 -1.4640 0.3296 C 0 0 0 0 0 0 8.7234 -1.9014 -0.9603 C 0 0 0 0 0 0 9.3113 -3.1961 -1.0070 C 0 0 0 0 0 0 9.7565 -3.4523 0.2588 C 0 0 0 0 0 0 9.4850 -2.4053 1.0851 O 0 0 0 0 0 0 4.7512 4.7626 1.8729 H 0 0 0 0 0 0 6.8395 4.0628 3.0263 H 0 0 0 0 0 0 7.9842 1.9990 2.3676 H 0 0 0 0 0 0 3.8194 3.3964 0.0689 H 0 0 0 0 0 0 2.7070 -0.3232 -2.0955 H 0 0 0 0 0 0 3.2187 0.9232 -3.2352 H 0 0 0 0 0 0 1.5470 1.9624 -0.4751 H 0 0 0 0 0 0 -0.0119 2.5579 1.1794 H 0 0 0 0 0 0 -2.1801 3.6326 1.7566 H 0 0 0 0 0 0 -3.2479 3.7693 -2.4082 H 0 0 0 0 0 0 -1.1075 2.7124 -3.0185 H 0 0 0 0 0 0 -5.9623 3.7004 1.5277 H 0 0 0 0 0 0 -5.5119 2.5902 0.3620 H 0 0 0 0 0 0 6.8397 -0.2123 -0.2888 H 0 0 0 0 0 0 9.2507 0.5241 0.9559 H 0 0 0 0 0 0 8.3076 -0.4200 2.0995 H 0 0 0 0 0 0 8.2612 -1.3530 -1.7684 H 0 0 0 0 0 0 9.3972 -3.8561 -1.8579 H 0 0 0 0 0 0 10.2623 -4.2868 0.7229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC03496640 > -12.8056 > 0.000108952 > 1 > ZINC03496640-1254 $$$$ ZINC03496934 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.8195 -0.1359 5.9664 C 0 0 0 0 0 0 -2.2979 -0.2788 5.9085 C 0 0 0 0 0 0 -1.7840 0.7844 5.1209 O 0 0 0 0 0 0 -0.4257 0.8383 4.8800 C 0 0 0 0 0 0 0.4919 -0.1506 5.3171 C 0 0 0 0 0 0 1.8613 -0.0453 5.0044 C 0 0 0 0 0 0 2.3339 1.0431 4.2486 C 0 0 0 0 0 0 1.4355 2.0350 3.8150 C 0 0 0 0 0 0 0.0662 1.9423 4.1414 C 0 0 0 0 0 0 -0.8115 2.9593 3.7086 N 0 0 0 0 0 0 -1.4806 3.7861 4.5241 C 0 0 0 0 0 0 -2.2029 4.6295 3.7936 N 0 0 0 0 0 0 -1.9150 4.2813 2.4808 N 0 0 0 0 0 0 -1.0680 3.2934 2.4238 N 0 0 0 0 0 0 -1.3692 3.8037 6.2804 S 0 0 0 0 0 0 -3.0784 4.3157 6.6125 C 0 0 0 0 0 0 -3.4200 3.9901 8.0478 C 0 0 0 0 0 0 -3.3465 4.9926 8.9169 N 0 0 0 0 0 0 -3.6047 4.5925 10.1422 C 0 0 0 0 0 0 -3.8952 3.3845 10.5736 N 0 0 0 0 0 0 -3.9293 2.5047 9.5837 C 0 0 0 0 0 0 -3.7079 2.7168 8.3024 N 0 0 0 0 0 0 -4.2049 1.1895 9.8688 N 0 0 0 0 0 0 -4.3069 0.4574 10.9961 C 0 0 0 0 0 0 -4.9985 0.9438 12.1279 C 0 0 0 0 0 0 -5.1181 0.1552 13.2873 C 0 0 0 0 0 0 -4.5527 -1.1323 13.3234 C 0 0 0 0 0 0 -3.8693 -1.6292 12.1980 C 0 0 0 0 0 0 -3.7444 -0.8430 11.0328 C 0 0 0 0 0 0 -2.9970 -1.4065 9.8354 C 0 0 0 0 0 0 -3.5566 5.5628 11.0905 N 0 0 0 0 0 0 -4.2665 -0.9243 6.5715 H 0 0 0 0 0 0 -4.1074 0.8227 6.3965 H 0 0 0 0 0 0 -4.2534 -0.1938 4.9680 H 0 0 0 0 0 0 -1.8802 -0.2381 6.9157 H 0 0 0 0 0 0 -2.0450 -1.2441 5.4675 H 0 0 0 0 0 0 0.1707 -1.0064 5.8904 H 0 0 0 0 0 0 2.5507 -0.8070 5.3402 H 0 0 0 0 0 0 3.3838 1.1184 4.0029 H 0 0 0 0 0 0 1.7956 2.8733 3.2356 H 0 0 0 0 0 0 -3.1955 5.3812 6.4115 H 0 0 0 0 0 0 -3.7642 3.7804 5.9544 H 0 0 0 0 0 0 -4.0969 0.6349 9.0396 H 0 0 0 0 0 0 -5.4447 1.9278 12.1151 H 0 0 0 0 0 0 -5.6460 0.5407 14.1469 H 0 0 0 0 0 0 -4.6444 -1.7384 14.2132 H 0 0 0 0 0 0 -3.4405 -2.6198 12.2366 H 0 0 0 0 0 0 -2.2032 -0.7249 9.5279 H 0 0 0 0 0 0 -2.5395 -2.3681 10.0680 H 0 0 0 0 0 0 -3.6789 -1.5506 8.9976 H 0 0 0 0 0 0 -3.0909 6.4160 10.8321 H 0 0 0 0 0 0 -3.4935 5.2479 12.0439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03496934 > -207.866 > 0.000150246 > 1 > ZINC03496934-1255 $$$$ ZINC03498044 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.8624 5.0771 0.8536 C 0 0 0 0 0 0 -6.1911 4.3440 1.8493 C 0 0 0 0 0 0 -4.9622 3.7204 1.5573 C 0 0 0 0 0 0 -4.3853 3.8172 0.2705 C 0 0 0 0 0 0 -5.0728 4.5566 -0.7189 C 0 0 0 0 0 0 -6.3014 5.1831 -0.4322 C 0 0 0 0 0 0 -3.0979 3.1632 -0.0327 C 0 0 0 0 0 0 -2.8977 2.4875 -1.2560 C 0 0 0 0 0 0 -1.6709 1.8621 -1.5509 C 0 0 0 0 0 0 -0.6089 1.8970 -0.6169 C 0 0 0 0 0 0 -0.8014 2.5765 0.6036 C 0 0 0 0 0 0 -2.0314 3.1983 0.8915 C 0 0 0 0 0 0 0.6659 1.3069 -0.8351 N 0 0 0 0 0 0 1.0815 0.4604 -1.7955 C 0 0 0 0 0 0 0.3697 0.0110 -2.6897 O 0 0 0 0 0 0 2.5463 0.0255 -1.7200 C 0 0 0 0 0 0 3.3165 1.0402 -1.0810 O 0 0 0 0 0 0 4.6257 0.8392 -0.8666 C 0 0 0 0 0 0 5.2089 -0.2047 -1.1528 O 0 0 0 0 0 0 5.2942 2.0093 -0.2288 C 0 0 0 0 0 0 4.6185 3.2336 -0.0076 C 0 0 0 0 0 0 5.2856 4.3185 0.5951 C 0 0 0 0 0 0 6.6336 4.2035 0.9891 C 0 0 0 0 0 0 7.3151 2.9812 0.7733 C 0 0 0 0 0 0 6.6475 1.8980 0.1647 C 0 0 0 0 0 0 9.0368 2.7491 1.2492 S 0 0 0 0 0 0 9.1773 3.0787 2.6729 O 0 0 0 0 0 0 9.5264 1.4665 0.7266 O 0 0 0 0 0 0 9.8693 3.9622 0.3954 N 0 0 0 0 0 0 7.3933 5.5782 1.7140 Cl 0 0 0 0 0 0 -7.8054 5.5560 1.0753 H 0 0 0 0 0 0 -6.6196 4.2568 2.8372 H 0 0 0 0 0 0 -4.4647 3.1526 2.3299 H 0 0 0 0 0 0 -4.6515 4.6543 -1.7088 H 0 0 0 0 0 0 -6.8122 5.7460 -1.1999 H 0 0 0 0 0 0 -3.6969 2.4374 -1.9809 H 0 0 0 0 0 0 -1.5749 1.3664 -2.5047 H 0 0 0 0 0 0 -0.0094 2.6274 1.3361 H 0 0 0 0 0 0 -2.1524 3.7171 1.8311 H 0 0 0 0 0 0 1.3826 1.5414 -0.1666 H 0 0 0 0 0 0 2.6033 -0.9139 -1.1672 H 0 0 0 0 0 0 2.9210 -0.1571 -2.7291 H 0 0 0 0 0 0 3.5870 3.3614 -0.3041 H 0 0 0 0 0 0 4.7620 5.2502 0.7549 H 0 0 0 0 0 0 7.1862 0.9738 0.0048 H 0 0 0 0 0 0 9.6808 4.8569 0.8448 H 0 0 0 0 0 0 10.8634 3.7483 0.4323 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03498044 > -10.165 > 0.000134061 > 1 > ZINC03498044-1256 $$$$ ZINC03504575 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.5369 -2.3934 -3.9466 C 0 0 0 0 0 0 -9.2545 -3.5057 -3.1998 C 0 0 0 0 0 0 -10.6095 -3.7680 -3.4947 C 0 0 0 0 0 0 -11.3015 -4.7898 -2.8186 C 0 0 0 0 0 0 -10.6388 -5.5580 -1.8445 C 0 0 0 0 0 0 -9.2873 -5.3025 -1.5467 C 0 0 0 0 0 0 -8.5859 -4.2723 -2.2127 C 0 0 0 0 0 0 -7.2837 -4.0300 -1.9578 N 0 0 0 0 0 0 -6.5059 -3.9656 -0.8272 C 0 0 0 0 0 0 -5.2949 -3.4987 -1.0565 N 0 0 0 0 0 0 -4.5625 -3.4460 0.0526 C 0 0 0 0 0 0 -4.9246 -3.7928 1.2831 N 0 0 0 0 0 0 -6.1652 -4.2232 1.3181 C 0 0 0 0 0 0 -7.0216 -4.3546 0.3296 N 0 0 0 0 0 0 -6.6161 -4.5909 2.5447 N 0 0 0 0 0 0 -3.1780 -2.8660 -0.0977 C 0 0 0 0 0 0 -3.2367 -1.4596 -0.2456 O 0 0 0 0 0 0 -2.1136 -0.7933 -0.4929 C 0 0 0 0 0 0 -1.0170 -1.3403 -0.6080 O 0 0 0 0 0 0 -2.3408 0.6839 -0.6043 C 0 0 0 0 0 0 -3.5966 1.1439 -1.0761 C 0 0 0 0 0 0 -3.8495 2.5171 -1.2503 C 0 0 0 0 0 0 -2.8474 3.4577 -0.9611 C 0 0 0 0 0 0 -1.5988 3.0234 -0.4819 C 0 0 0 0 0 0 -1.3371 1.6486 -0.2815 C 0 0 0 0 0 0 -0.0001 1.3001 0.2851 C 0 0 0 0 0 0 1.0337 1.5878 -0.3185 O 0 0 0 0 0 0 0.0279 0.6443 1.6292 C 0 0 0 0 0 0 -1.0786 0.7005 2.5122 C 0 0 0 0 0 0 -1.0236 0.0657 3.7687 C 0 0 0 0 0 0 0.1385 -0.6255 4.1593 C 0 0 0 0 0 0 1.2475 -0.6792 3.2944 C 0 0 0 0 0 0 1.1926 -0.0454 2.0375 C 0 0 0 0 0 0 -7.7356 -2.8040 -4.5610 H 0 0 0 0 0 0 -9.2176 -1.8485 -4.6008 H 0 0 0 0 0 0 -8.1073 -1.6790 -3.2434 H 0 0 0 0 0 0 -11.1275 -3.1856 -4.2425 H 0 0 0 0 0 0 -12.3391 -4.9852 -3.0482 H 0 0 0 0 0 0 -11.1642 -6.3454 -1.3248 H 0 0 0 0 0 0 -8.7934 -5.9078 -0.8008 H 0 0 0 0 0 0 -6.7995 -3.6119 -2.7320 H 0 0 0 0 0 0 -7.4762 -5.1118 2.5798 H 0 0 0 0 0 0 -5.9329 -4.7144 3.2723 H 0 0 0 0 0 0 -2.7012 -3.3174 -0.9693 H 0 0 0 0 0 0 -2.5729 -3.1219 0.7735 H 0 0 0 0 0 0 -4.3794 0.4428 -1.3310 H 0 0 0 0 0 0 -4.8103 2.8476 -1.6185 H 0 0 0 0 0 0 -3.0360 4.5123 -1.1042 H 0 0 0 0 0 0 -0.8353 3.7554 -0.2551 H 0 0 0 0 0 0 -1.9789 1.2325 2.2385 H 0 0 0 0 0 0 -1.8731 0.1118 4.4351 H 0 0 0 0 0 0 0.1811 -1.1114 5.1235 H 0 0 0 0 0 0 2.1418 -1.2069 3.5934 H 0 0 0 0 0 0 2.0490 -0.0957 1.3787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03504575 > -208.692 > 0.000113917 > 1 > ZINC03504575-1257 $$$$ ZINC03513310 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5537 3.3003 -4.0028 C 0 0 0 0 0 0 -2.0751 2.1962 -3.3096 C 0 0 0 0 0 0 -2.5526 2.3503 -1.9948 C 0 0 0 0 0 0 -2.5361 3.6156 -1.3432 C 0 0 0 0 0 0 -1.9775 4.7116 -2.0530 C 0 0 0 0 0 0 -1.4989 4.5541 -3.3708 C 0 0 0 0 0 0 -1.8854 5.9763 -1.4501 C 0 0 0 0 0 0 -2.3431 6.1763 -0.1377 C 0 0 0 0 0 0 -2.2229 7.4618 0.4310 C 0 0 0 0 0 0 -2.6814 7.7072 1.7362 C 0 0 0 0 0 0 -3.2648 6.6645 2.4742 C 0 0 0 0 0 0 -3.3868 5.3808 1.9097 C 0 0 0 0 0 0 -2.9235 5.1057 0.5937 C 0 0 0 0 0 0 -3.0368 3.8173 -0.0164 C 0 0 0 0 0 0 -3.7086 2.6989 0.7107 C 0 0 0 0 0 0 -3.3678 2.2672 1.8115 O 0 0 0 0 0 0 -4.7501 2.2310 0.0096 O 0 0 0 0 0 0 -5.4999 1.1109 0.4695 C 0 0 0 0 0 0 -6.2035 0.4527 -0.7228 C 0 0 0 0 0 0 -6.9524 -0.5001 -0.5250 O 0 0 0 0 0 0 -5.9380 0.9818 -1.9325 N 0 0 0 0 0 0 -6.3555 0.5945 -3.2334 C 0 0 0 0 0 0 -5.8665 1.3685 -4.3098 C 0 0 0 0 0 0 -6.2227 1.0542 -5.6360 C 0 0 0 0 0 0 -7.0679 -0.0406 -5.8898 C 0 0 0 0 0 0 -7.5654 -0.8204 -4.8293 C 0 0 0 0 0 0 -7.2098 -0.5049 -3.5022 C 0 0 0 0 0 0 -7.5186 -0.4176 -7.5811 S 0 0 0 0 0 0 -6.3080 -0.4647 -8.4104 O 0 0 0 0 0 0 -8.4915 -1.5174 -7.5800 O 0 0 0 0 0 0 -8.3783 0.9691 -8.0535 N 0 0 0 0 0 0 -1.1813 3.1837 -5.0106 H 0 0 0 0 0 0 -2.0988 1.2250 -3.7837 H 0 0 0 0 0 0 -2.9132 1.4596 -1.5041 H 0 0 0 0 0 0 -1.0802 5.3959 -3.9034 H 0 0 0 0 0 0 -1.4523 6.8008 -1.9974 H 0 0 0 0 0 0 -1.7784 8.2692 -0.1327 H 0 0 0 0 0 0 -2.5866 8.6926 2.1691 H 0 0 0 0 0 0 -3.6194 6.8471 3.4784 H 0 0 0 0 0 0 -3.8417 4.6205 2.5259 H 0 0 0 0 0 0 -4.8633 0.3591 0.9406 H 0 0 0 0 0 0 -6.2391 1.4321 1.2044 H 0 0 0 0 0 0 -5.3258 1.7842 -1.8829 H 0 0 0 0 0 0 -5.2116 2.2099 -4.1306 H 0 0 0 0 0 0 -5.8530 1.6404 -6.4651 H 0 0 0 0 0 0 -8.2144 -1.6590 -5.0361 H 0 0 0 0 0 0 -7.6067 -1.1263 -2.7139 H 0 0 0 0 0 0 -9.2979 0.9422 -7.6193 H 0 0 0 0 0 0 -8.4631 0.9548 -9.0674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03513310 > -5.56425 > 5.8901e-05 > 1 > ZINC03513310-1258 $$$$ ZINC03513575 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.1550 3.0502 -1.6376 C 0 0 0 0 0 0 3.9439 3.3961 -0.5275 C 0 0 0 0 0 0 3.5409 4.4420 0.3234 C 0 0 0 0 0 0 2.3450 5.1607 0.0783 C 0 0 0 0 0 0 1.5640 4.8267 -1.0685 C 0 0 0 0 0 0 1.9714 3.7621 -1.9041 C 0 0 0 0 0 0 0.3233 5.5553 -1.4647 C 0 0 0 0 0 0 -0.7725 4.9982 -1.4067 O 0 0 0 0 0 0 0.4722 6.9492 -1.9983 C 0 0 0 0 0 0 -0.6891 7.6851 -2.3341 C 0 0 0 0 0 0 -0.5903 8.9859 -2.8675 C 0 0 0 0 0 0 0.6719 9.5743 -3.0644 C 0 0 0 0 0 0 1.8352 8.8598 -2.7243 C 0 0 0 0 0 0 1.7385 7.5537 -2.2028 C 0 0 0 0 0 0 0.7925 11.1609 -3.7336 Cl 0 0 0 0 0 0 1.9457 6.2353 1.0354 C 0 0 0 0 0 0 0.7804 6.5145 1.3230 O 0 0 0 0 0 0 3.0107 6.8947 1.5347 O 0 0 0 0 0 0 2.8481 8.0586 2.3449 C 0 0 0 0 0 0 2.3740 9.2514 1.4992 C 0 0 0 0 0 0 3.2100 9.9738 0.9610 O 0 0 0 0 0 0 1.0423 9.4020 1.3898 N 0 0 0 0 0 0 0.2888 10.3509 0.6512 C 0 0 0 0 0 0 0.8266 11.5459 0.1174 C 0 0 0 0 0 0 0.0119 12.4183 -0.6296 C 0 0 0 0 0 0 -1.3481 12.1111 -0.8559 C 0 0 0 0 0 0 -1.8954 10.9477 -0.2783 C 0 0 0 0 0 0 -1.0813 10.0713 0.4645 C 0 0 0 0 0 0 -2.2137 13.0134 -1.6816 C 0 0 0 0 0 0 -3.3974 13.1976 -1.4268 O 0 0 0 0 0 0 -1.6387 13.5349 -2.7568 N 0 0 0 0 0 0 3.4585 2.2412 -2.2868 H 0 0 0 0 0 0 4.8548 2.8519 -0.3221 H 0 0 0 0 0 0 4.1553 4.6768 1.1815 H 0 0 0 0 0 0 1.3744 3.4933 -2.7652 H 0 0 0 0 0 0 -1.6685 7.2498 -2.1896 H 0 0 0 0 0 0 -1.4848 9.5359 -3.1211 H 0 0 0 0 0 0 2.8048 9.3133 -2.8708 H 0 0 0 0 0 0 2.6535 7.0281 -1.9711 H 0 0 0 0 0 0 2.1613 7.8715 3.1726 H 0 0 0 0 0 0 3.8120 8.3051 2.7909 H 0 0 0 0 0 0 0.5046 8.6510 1.8008 H 0 0 0 0 0 0 1.8617 11.8161 0.2611 H 0 0 0 0 0 0 0.4436 13.3230 -1.0318 H 0 0 0 0 0 0 -2.9415 10.7177 -0.4256 H 0 0 0 0 0 0 -1.5198 9.1722 0.8733 H 0 0 0 0 0 0 -0.6911 13.2767 -2.9839 H 0 0 0 0 0 0 -2.1949 14.1178 -3.3593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03513575 > -20.4165 > 0.000146202 > 1 > ZINC03513575-1259 $$$$ ZINC03519657 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.3936 2.3874 -0.8391 C 0 0 0 0 0 0 -0.6477 1.7547 -1.8505 C 0 0 0 0 0 0 0.5968 1.1687 -1.5464 C 0 0 0 0 0 0 1.1160 1.2054 -0.2322 C 0 0 0 0 0 0 0.3547 1.8455 0.7722 C 0 0 0 0 0 0 -0.8908 2.4322 0.4741 C 0 0 0 0 0 0 2.4197 0.5913 0.0842 C 0 0 0 0 0 0 2.7831 -0.6603 -0.4588 C 0 0 0 0 0 0 4.0258 -1.2491 -0.1557 C 0 0 0 0 0 0 4.9354 -0.6012 0.7047 C 0 0 0 0 0 0 4.5837 0.6581 1.2443 C 0 0 0 0 0 0 3.3388 1.2402 0.9373 C 0 0 0 0 0 0 6.1744 -1.2524 0.9510 N 0 0 0 0 0 0 7.0982 -1.0256 1.9016 C 0 0 0 0 0 0 7.0082 -0.1622 2.7702 O 0 0 0 0 0 0 8.3353 -1.9236 1.8765 C 0 0 0 0 0 0 8.1665 -3.4304 0.8561 S 0 0 0 0 0 0 9.7543 -4.1342 1.1587 C 0 0 0 0 0 0 10.7675 -3.5506 1.8052 N 0 0 0 0 0 0 11.8123 -4.4711 1.7983 N 0 0 0 0 0 0 11.3549 -5.5486 1.1510 C 0 0 0 0 0 0 10.0915 -5.3606 0.7380 N 0 0 0 0 0 0 9.2726 -6.2562 0.0135 N 0 0 0 0 0 0 12.1496 -6.7938 0.8961 C 0 0 0 0 0 0 11.5656 -8.0331 1.5565 C 0 0 0 0 0 0 10.9757 -9.0496 0.7729 C 0 0 0 0 0 0 10.4296 -10.1925 1.3894 C 0 0 0 0 0 0 10.4738 -10.3257 2.7908 C 0 0 0 0 0 0 11.0665 -9.3163 3.5740 C 0 0 0 0 0 0 11.6127 -8.1737 2.9597 C 0 0 0 0 0 0 12.1838 -7.2135 3.7221 F 0 0 0 0 0 0 -2.3483 2.8377 -1.0700 H 0 0 0 0 0 0 -1.0280 1.7206 -2.8611 H 0 0 0 0 0 0 1.1619 0.6956 -2.3359 H 0 0 0 0 0 0 0.7233 1.8806 1.7871 H 0 0 0 0 0 0 -1.4601 2.9152 1.2550 H 0 0 0 0 0 0 2.0972 -1.1834 -1.1087 H 0 0 0 0 0 0 4.2676 -2.2094 -0.5868 H 0 0 0 0 0 0 5.2537 1.2042 1.8909 H 0 0 0 0 0 0 3.0961 2.2052 1.3572 H 0 0 0 0 0 0 6.3880 -2.0447 0.3636 H 0 0 0 0 0 0 9.1758 -1.3318 1.5125 H 0 0 0 0 0 0 8.5706 -2.2123 2.9018 H 0 0 0 0 0 0 8.9777 -6.9723 0.6631 H 0 0 0 0 0 0 8.4458 -5.7377 -0.2520 H 0 0 0 0 0 0 12.2308 -6.9398 -0.1809 H 0 0 0 0 0 0 13.1644 -6.6443 1.2666 H 0 0 0 0 0 0 10.9353 -8.9552 -0.3030 H 0 0 0 0 0 0 9.9778 -10.9686 0.7875 H 0 0 0 0 0 0 10.0571 -11.2022 3.2658 H 0 0 0 0 0 0 11.1070 -9.4141 4.6490 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03519657 > 13.3229 > 9.78667e-05 > 1 > ZINC03519657-1260 $$$$ ZINC03519669 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.9070 9.0914 5.6870 C 0 0 0 0 0 0 1.2026 9.3990 6.8663 C 0 0 0 0 0 0 1.6877 8.9566 8.1127 C 0 0 0 0 0 0 2.8764 8.2005 8.1958 C 0 0 0 0 0 0 3.5788 7.9051 7.0067 C 0 0 0 0 0 0 3.0979 8.3448 5.7580 C 0 0 0 0 0 0 3.3676 7.7189 9.4997 C 0 0 0 0 0 0 3.8450 8.6552 10.4413 C 0 0 0 0 0 0 4.3257 8.2382 11.6961 C 0 0 0 0 0 0 4.3271 6.8715 12.0246 C 0 0 0 0 0 0 3.8485 5.9251 11.1002 C 0 0 0 0 0 0 3.3710 6.3388 9.8327 C 0 0 0 0 0 0 2.8433 5.4362 8.8685 N 0 0 0 0 0 0 2.9368 4.1006 8.7647 C 0 0 0 0 0 0 3.5175 3.3758 9.5683 O 0 0 0 0 0 0 2.2660 3.4706 7.5428 C 0 0 0 0 0 0 1.6281 4.6731 6.3227 S 0 0 0 0 0 0 1.0102 3.5470 5.1187 C 0 0 0 0 0 0 1.0280 2.2125 5.1969 N 0 0 0 0 0 0 0.4482 1.7482 4.0185 N 0 0 0 0 0 0 0.1227 2.8370 3.3124 C 0 0 0 0 0 0 0.4513 3.9572 3.9731 N 0 0 0 0 0 0 0.2681 5.2955 3.5568 N 0 0 0 0 0 0 -0.5167 2.8113 1.9593 C 0 0 0 0 0 0 0.4907 2.5560 0.8516 C 0 0 0 0 0 0 0.6703 1.2513 0.3428 C 0 0 0 0 0 0 1.6083 1.0130 -0.6807 C 0 0 0 0 0 0 2.3712 2.0775 -1.1989 C 0 0 0 0 0 0 2.1973 3.3793 -0.6900 C 0 0 0 0 0 0 1.2611 3.6187 0.3337 C 0 0 0 0 0 0 1.1078 4.8735 0.8197 F 0 0 0 0 0 0 1.5368 9.4323 4.7306 H 0 0 0 0 0 0 0.2896 9.9746 6.8163 H 0 0 0 0 0 0 1.1390 9.1920 9.0136 H 0 0 0 0 0 0 4.4941 7.3320 7.0549 H 0 0 0 0 0 0 3.6452 8.1106 4.8564 H 0 0 0 0 0 0 3.8474 9.7069 10.1938 H 0 0 0 0 0 0 4.6916 8.9663 12.4057 H 0 0 0 0 0 0 4.6908 6.5453 12.9883 H 0 0 0 0 0 0 3.8487 4.8859 11.3919 H 0 0 0 0 0 0 2.3739 5.8729 8.0860 H 0 0 0 0 0 0 1.4474 2.8384 7.8883 H 0 0 0 0 0 0 2.9906 2.8167 7.0561 H 0 0 0 0 0 0 0.7127 5.8790 4.2536 H 0 0 0 0 0 0 0.7835 5.4103 2.6925 H 0 0 0 0 0 0 -1.0395 3.7500 1.7749 H 0 0 0 0 0 0 -1.2792 2.0322 1.9517 H 0 0 0 0 0 0 0.0964 0.4270 0.7426 H 0 0 0 0 0 0 1.7454 0.0120 -1.0651 H 0 0 0 0 0 0 3.0922 1.8952 -1.9826 H 0 0 0 0 0 0 2.7832 4.1976 -1.0817 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03519669 > 12.1754 > 0.000112782 > 1 > ZINC03519669-1261 $$$$ ZINC03519670 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.4818 -1.4337 -0.5281 C 0 0 0 0 0 0 -5.6618 -0.2686 0.2419 C 0 0 0 0 0 0 -4.6664 0.7278 0.2575 C 0 0 0 0 0 0 -3.4829 0.5599 -0.4924 C 0 0 0 0 0 0 -3.3065 -0.6107 -1.2617 C 0 0 0 0 0 0 -4.3040 -1.6039 -1.2807 C 0 0 0 0 0 0 -2.3924 1.6231 -0.4655 C 0 0 0 0 0 0 -1.9802 2.1016 0.9276 C 0 0 0 0 0 0 -1.9784 3.4898 1.1877 C 0 0 0 0 0 0 -1.5610 3.9865 2.4362 C 0 0 0 0 0 0 -1.1387 3.0963 3.4389 C 0 0 0 0 0 0 -1.1378 1.7110 3.1949 C 0 0 0 0 0 0 -1.5518 1.2022 1.9410 C 0 0 0 0 0 0 -1.6221 -0.1923 1.6911 N 0 0 0 0 0 0 -0.8972 -1.1957 2.2095 C 0 0 0 0 0 0 0.0446 -1.0529 2.9863 O 0 0 0 0 0 0 -1.2934 -2.5877 1.7354 C 0 0 0 0 0 0 -3.0345 -2.9640 2.1215 S 0 0 0 0 0 0 -3.3912 -4.1298 0.8502 C 0 0 0 0 0 0 -2.5557 -4.5594 -0.1009 N 0 0 0 0 0 0 -3.2889 -5.4390 -0.8932 N 0 0 0 0 0 0 -4.5135 -5.4887 -0.3575 C 0 0 0 0 0 0 -4.6033 -4.6829 0.7115 N 0 0 0 0 0 0 -5.7341 -4.4404 1.5234 N 0 0 0 0 0 0 -5.6495 -6.3081 -0.8894 C 0 0 0 0 0 0 -6.0725 -7.4287 0.0468 C 0 0 0 0 0 0 -7.2727 -7.3294 0.7849 C 0 0 0 0 0 0 -7.6559 -8.3672 1.6570 C 0 0 0 0 0 0 -6.8432 -9.5094 1.7924 C 0 0 0 0 0 0 -5.6488 -9.6134 1.0531 C 0 0 0 0 0 0 -5.2645 -8.5774 0.1812 C 0 0 0 0 0 0 -4.1192 -8.6921 -0.5296 F 0 0 0 0 0 0 -6.2461 -2.1973 -0.5404 H 0 0 0 0 0 0 -6.5647 -0.1369 0.8207 H 0 0 0 0 0 0 -4.8094 1.6184 0.8539 H 0 0 0 0 0 0 -2.4065 -0.7561 -1.8430 H 0 0 0 0 0 0 -4.1604 -2.4999 -1.8691 H 0 0 0 0 0 0 -1.4978 1.2475 -0.9638 H 0 0 0 0 0 0 -2.7371 2.4674 -1.0634 H 0 0 0 0 0 0 -2.2908 4.1878 0.4246 H 0 0 0 0 0 0 -1.5610 5.0506 2.6240 H 0 0 0 0 0 0 -0.8186 3.4728 4.3995 H 0 0 0 0 0 0 -0.8261 1.0466 3.9879 H 0 0 0 0 0 0 -2.3236 -0.4702 1.0175 H 0 0 0 0 0 0 -1.1151 -2.6135 0.6608 H 0 0 0 0 0 0 -0.6484 -3.3421 2.1866 H 0 0 0 0 0 0 -5.7630 -5.1832 2.2084 H 0 0 0 0 0 0 -5.5399 -3.5856 2.0296 H 0 0 0 0 0 0 -6.4916 -5.6475 -1.0947 H 0 0 0 0 0 0 -5.3536 -6.7397 -1.8464 H 0 0 0 0 0 0 -7.9011 -6.4553 0.6895 H 0 0 0 0 0 0 -8.5739 -8.2879 2.2224 H 0 0 0 0 0 0 -7.1354 -10.3069 2.4602 H 0 0 0 0 0 0 -5.0228 -10.4883 1.1498 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 M END > ZINC03519670 > 11.2515 > 9.16285e-05 > 1 > ZINC03519670-1262 $$$$ ZINC03519807 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.5433 11.9488 3.4270 C 0 0 0 0 0 0 3.9521 12.2484 2.1132 C 0 0 0 0 0 0 3.4136 11.5327 1.0259 C 0 0 0 0 0 0 2.4616 10.5144 1.2467 C 0 0 0 0 0 0 2.0552 10.2187 2.5668 C 0 0 0 0 0 0 2.5942 10.9338 3.6537 C 0 0 0 0 0 0 1.8848 9.7332 0.0707 C 0 0 1 0 0 0 2.2870 10.1337 -0.8610 H 0 0 0 0 0 0 2.1871 8.2531 0.1236 C 0 0 0 0 0 0 1.0757 7.5236 -0.0047 C 0 0 0 0 0 0 0.0054 8.3769 -0.1118 N 0 0 0 0 0 0 0.4168 9.7135 -0.0310 N 0 0 0 0 0 0 -0.4385 10.7534 0.0785 C 0 0 0 0 0 0 -0.0481 11.9170 0.1424 O 0 0 0 0 0 0 -1.9407 10.4481 0.0977 C 0 0 0 0 0 0 -3.0295 11.9067 0.1836 S 0 0 0 0 0 0 -4.5758 11.0771 0.2083 C 0 0 0 0 0 0 -5.7260 11.7578 0.2656 N 0 0 0 0 0 0 -5.8379 12.7554 0.2990 H 0 0 0 0 0 0 -6.6409 10.7874 0.2667 C 0 0 0 0 0 0 -6.1296 9.5617 0.2141 N 0 0 0 0 0 0 -4.7591 9.7514 0.1753 N 0 0 0 0 0 0 -7.9855 11.0804 0.3190 N 0 0 0 0 0 0 0.9272 6.0630 0.1033 C 0 0 0 0 0 0 1.9154 5.2880 0.7481 C 0 0 0 0 0 0 1.7701 3.8902 0.8418 C 0 0 0 0 0 0 0.6400 3.2567 0.2865 C 0 0 0 0 0 0 0.4905 1.8575 0.3784 C 0 0 0 0 0 0 -0.6396 1.2296 -0.1810 C 0 0 0 0 0 0 -1.6228 1.9980 -0.8342 C 0 0 0 0 0 0 -1.4785 3.3960 -0.9289 C 0 0 0 0 0 0 -0.3498 4.0300 -0.3694 C 0 0 0 0 0 0 -0.2012 5.4291 -0.4608 C 0 0 0 0 0 0 3.9538 12.5010 4.2598 H 0 0 0 0 0 0 4.6750 13.0318 1.9381 H 0 0 0 0 0 0 3.7272 11.7766 0.0214 H 0 0 0 0 0 0 1.3258 9.4419 2.7449 H 0 0 0 0 0 0 2.2767 10.7061 4.6609 H 0 0 0 0 0 0 3.1887 7.8770 0.2688 H 0 0 0 0 0 0 -0.8779 8.1090 0.3018 H 0 0 0 0 0 0 -2.1924 9.8850 -0.8015 H 0 0 0 0 0 0 -2.1496 9.8135 0.9589 H 0 0 0 0 0 0 -8.6495 10.3191 0.3186 H 0 0 0 0 0 0 -8.3595 12.0148 0.3592 H 0 0 0 0 0 0 2.7851 5.7565 1.1841 H 0 0 0 0 0 0 2.5299 3.3079 1.3422 H 0 0 0 0 0 0 1.2402 1.2602 0.8765 H 0 0 0 0 0 0 -0.7518 0.1575 -0.1093 H 0 0 0 0 0 0 -2.4889 1.5152 -1.2631 H 0 0 0 0 0 0 -2.2381 3.9768 -1.4317 H 0 0 0 0 0 0 -0.9515 6.0121 -0.9742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 M END > ZINC03519807 > 7_R_12_4_9_8 > -12.4992 > 4.11933e-05 > 1 > 7_R_12_4_9_8 > 7_R_12_4_9_8 > ZINC03519807-1263 $$$$ ZINC03519808 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -5.0417 -3.5144 3.4041 C 0 0 0 0 0 0 -5.0744 -4.0197 2.0901 C 0 0 0 0 0 0 -4.7486 -3.1836 1.0042 C 0 0 0 0 0 0 -4.3900 -1.8368 1.2265 C 0 0 0 0 0 0 -4.3594 -1.3356 2.5468 C 0 0 0 0 0 0 -4.6844 -2.1718 3.6324 C 0 0 0 0 0 0 -4.0286 -0.9336 0.0520 C 0 0 2 0 0 0 -4.1518 -1.4867 -0.8803 H 0 0 0 0 0 0 -2.6133 -0.4060 0.1102 C 0 0 0 0 0 0 -2.5828 0.9231 -0.0178 C 0 0 0 0 0 0 -3.8731 1.3789 -0.1295 N 0 0 0 0 0 0 -4.7891 0.3220 -0.0524 N 0 0 0 0 0 0 -6.1246 0.4966 0.0522 C 0 0 0 0 0 0 -6.9050 -0.4509 0.1131 O 0 0 0 0 0 0 -6.6615 1.9324 0.0697 C 0 0 0 0 0 0 -8.4756 2.0833 0.1489 S 0 0 0 0 0 0 -8.5912 3.8343 0.1734 C 0 0 0 0 0 0 -9.7780 4.4493 0.2265 N 0 0 0 0 0 0 -10.6836 4.0157 0.2564 H 0 0 0 0 0 0 -9.4395 5.7393 0.2290 C 0 0 0 0 0 0 -8.1289 5.9549 0.1813 N 0 0 0 0 0 0 -7.5637 4.6920 0.1444 N 0 0 0 0 0 0 -10.4006 6.7246 0.2780 N 0 0 0 0 0 0 -1.4230 1.8227 0.0946 C 0 0 0 0 0 0 -0.2446 1.3950 0.7437 C 0 0 0 0 0 0 0.8637 2.2586 0.8416 C 0 0 0 0 0 0 0.8044 3.5528 0.2863 C 0 0 0 0 0 0 1.9117 4.4208 0.3824 C 0 0 0 0 0 0 1.8476 5.7120 -0.1770 C 0 0 0 0 0 0 0.6775 6.1390 -0.8344 C 0 0 0 0 0 0 -0.4314 5.2761 -0.9334 C 0 0 0 0 0 0 -0.3734 3.9828 -0.3738 C 0 0 0 0 0 0 -1.4810 3.1157 -0.4695 C 0 0 0 0 0 0 -5.2957 -4.1553 4.2359 H 0 0 0 0 0 0 -5.3554 -5.0478 1.9138 H 0 0 0 0 0 0 -4.7857 -3.5786 -0.0005 H 0 0 0 0 0 0 -4.0876 -0.3056 2.7260 H 0 0 0 0 0 0 -4.6632 -1.7821 4.6397 H 0 0 0 0 0 0 -1.7643 -1.0563 0.2584 H 0 0 0 0 0 0 -4.1153 2.2699 0.2833 H 0 0 0 0 0 0 -6.2370 2.4456 0.9326 H 0 0 0 0 0 0 -6.3139 2.4443 -0.8282 H 0 0 0 0 0 0 -10.1065 7.6911 0.2788 H 0 0 0 0 0 0 -11.3913 6.5468 0.3144 H 0 0 0 0 0 0 -0.1829 0.4091 1.1799 H 0 0 0 0 0 0 1.7582 1.9225 1.3453 H 0 0 0 0 0 0 2.8135 4.1012 0.8839 H 0 0 0 0 0 0 2.6973 6.3750 -0.1020 H 0 0 0 0 0 0 0.6299 7.1295 -1.2633 H 0 0 0 0 0 0 -1.3246 5.6128 -1.4395 H 0 0 0 0 0 0 -2.3710 3.4433 -0.9861 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 M END > ZINC03519808 > 7_S_12_4_9_8 > -12.4992 > 7.65184e-05 > 1 > 7_S_12_4_9_8 > 7_S_12_4_9_8 > ZINC03519808-1264 $$$$ ZINC03520463 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5247 6.4500 -1.2667 C 0 0 0 0 0 0 2.2860 7.0395 -0.0100 C 0 0 0 0 0 0 0.9778 7.4107 0.3572 C 0 0 0 0 0 0 -0.0989 7.1889 -0.5299 C 0 0 0 0 0 0 0.1464 6.6057 -1.7887 C 0 0 0 0 0 0 1.4545 6.2341 -2.1566 C 0 0 0 0 0 0 -1.3794 7.5569 -0.2052 O 0 0 0 0 0 0 -1.9078 7.0558 0.9582 C 0 0 0 0 0 0 -2.3015 5.7043 1.0330 C 0 0 0 0 0 0 -2.8564 5.1948 2.2221 C 0 0 0 0 0 0 -3.0249 6.0393 3.3359 C 0 0 0 0 0 0 -2.6365 7.3914 3.2650 C 0 0 0 0 0 0 -2.0688 7.9055 2.0747 C 0 0 0 0 0 0 -1.6504 9.2504 1.9067 N 0 0 0 0 0 0 -1.3706 10.1941 2.8190 C 0 0 0 0 0 0 -1.5256 10.0622 4.0302 O 0 0 0 0 0 0 -0.8300 11.5137 2.2711 C 0 0 0 0 0 0 0.0394 11.3483 0.6734 S 0 0 0 0 0 0 0.5459 13.0220 0.4660 C 0 0 0 0 0 0 0.1749 14.0606 1.2200 N 0 0 0 0 0 0 0.8150 15.1752 0.6837 N 0 0 0 0 0 0 1.5306 14.7296 -0.3552 C 0 0 0 0 0 0 1.3724 13.4064 -0.5153 N 0 0 0 0 0 0 1.9485 12.5756 -1.5032 N 0 0 0 0 0 0 2.3796 15.5895 -1.2417 C 0 0 0 0 0 0 3.8621 15.2601 -1.1636 C 0 0 0 0 0 0 4.5079 14.6117 -2.2396 C 0 0 0 0 0 0 5.8798 14.3019 -2.1597 C 0 0 0 0 0 0 6.6124 14.6420 -1.0061 C 0 0 0 0 0 0 5.9722 15.2937 0.0660 C 0 0 0 0 0 0 4.6014 15.6039 -0.0122 C 0 0 0 0 0 0 3.9993 16.2357 1.0212 F 0 0 0 0 0 0 3.5281 6.1634 -1.5476 H 0 0 0 0 0 0 3.1052 7.2062 0.6744 H 0 0 0 0 0 0 0.8041 7.8634 1.3226 H 0 0 0 0 0 0 -0.6738 6.4427 -2.4725 H 0 0 0 0 0 0 1.6361 5.7835 -3.1216 H 0 0 0 0 0 0 -2.1753 5.0599 0.1755 H 0 0 0 0 0 0 -3.1559 4.1582 2.2786 H 0 0 0 0 0 0 -3.4551 5.6524 4.2485 H 0 0 0 0 0 0 -2.7874 8.0157 4.1328 H 0 0 0 0 0 0 -1.4123 9.5031 0.9575 H 0 0 0 0 0 0 -1.6618 12.2107 2.1647 H 0 0 0 0 0 0 -0.1469 11.9408 3.0067 H 0 0 0 0 0 0 2.8976 12.3894 -1.2100 H 0 0 0 0 0 0 1.4504 11.6958 -1.4637 H 0 0 0 0 0 0 2.0227 15.4923 -2.2669 H 0 0 0 0 0 0 2.2354 16.6334 -0.9607 H 0 0 0 0 0 0 3.9529 14.3446 -3.1278 H 0 0 0 0 0 0 6.3711 13.8043 -2.9841 H 0 0 0 0 0 0 7.6651 14.4067 -0.9430 H 0 0 0 0 0 0 6.5292 15.5606 0.9521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 M END > ZINC03520463 > 8.17662 > 0.000167329 > 1 > ZINC03520463-1265 $$$$ ZINC03520529 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.9820 7.9500 15.8268 C 0 0 0 0 0 0 7.0156 7.0411 15.5275 C 0 0 0 0 0 0 7.2366 6.6393 14.1953 C 0 0 0 0 0 0 6.4237 7.1398 13.1591 C 0 0 0 0 0 0 5.3937 8.0570 13.4612 C 0 0 0 0 0 0 5.1716 8.4589 14.7930 C 0 0 0 0 0 0 6.6611 6.7394 11.8690 O 0 0 0 0 0 0 5.6260 6.1653 11.1764 C 0 0 0 0 0 0 4.9459 5.0363 11.6782 C 0 0 0 0 0 0 3.8902 4.4586 10.9470 C 0 0 0 0 0 0 3.5012 5.0058 9.7001 C 0 0 0 0 0 0 4.1984 6.1246 9.1960 C 0 0 0 0 0 0 5.2529 6.7011 9.9298 C 0 0 0 0 0 0 2.4589 4.4748 8.8930 N 0 0 0 0 0 0 1.4717 3.6167 9.2056 C 0 0 0 0 0 0 1.2991 3.1291 10.3193 O 0 0 0 0 0 0 0.5019 3.2500 8.0814 C 0 0 0 0 0 0 0.8139 4.0889 6.4875 S 0 0 0 0 0 0 -0.5037 3.3840 5.5515 C 0 0 0 0 0 0 -1.4007 2.4961 5.9927 N 0 0 0 0 0 0 -2.2361 2.2193 4.9136 N 0 0 0 0 0 0 -1.7827 2.9592 3.8956 C 0 0 0 0 0 0 -0.7203 3.6904 4.2656 N 0 0 0 0 0 0 0.0306 4.5882 3.4737 N 0 0 0 0 0 0 -2.3769 2.9663 2.5218 C 0 0 0 0 0 0 -1.9059 1.7895 1.6850 C 0 0 0 0 0 0 -2.6949 0.6223 1.5944 C 0 0 0 0 0 0 -2.2559 -0.4713 0.8225 C 0 0 0 0 0 0 -1.0263 -0.4028 0.1392 C 0 0 0 0 0 0 -0.2350 0.7588 0.2315 C 0 0 0 0 0 0 -0.6720 1.8519 1.0035 C 0 0 0 0 0 0 0.1006 2.9607 1.0909 F 0 0 0 0 0 0 5.8117 8.2580 16.8485 H 0 0 0 0 0 0 7.6397 6.6519 16.3187 H 0 0 0 0 0 0 8.0298 5.9434 13.9646 H 0 0 0 0 0 0 4.7715 8.4490 12.6700 H 0 0 0 0 0 0 4.3795 9.1572 15.0204 H 0 0 0 0 0 0 5.2333 4.6106 12.6284 H 0 0 0 0 0 0 3.4008 3.5910 11.3629 H 0 0 0 0 0 0 3.9289 6.5557 8.2431 H 0 0 0 0 0 0 5.7794 7.5589 9.5383 H 0 0 0 0 0 0 2.4107 4.8129 7.9430 H 0 0 0 0 0 0 -0.5095 3.4831 8.4169 H 0 0 0 0 0 0 0.5465 2.1703 7.9337 H 0 0 0 0 0 0 0.8425 4.8470 4.0180 H 0 0 0 0 0 0 0.3602 4.0698 2.6680 H 0 0 0 0 0 0 -2.1367 3.9014 2.0155 H 0 0 0 0 0 0 -3.4629 2.9414 2.6143 H 0 0 0 0 0 0 -3.6349 0.5577 2.1245 H 0 0 0 0 0 0 -2.8613 -1.3646 0.7585 H 0 0 0 0 0 0 -0.6882 -1.2418 -0.4516 H 0 0 0 0 0 0 0.7104 0.8138 -0.2876 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 M END > ZINC03520529 > 10.3104 > 9.61125e-05 > 1 > ZINC03520529-1266 $$$$ ZINC03520785 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.1902 6.7041 -4.0740 C 0 0 0 0 0 0 -3.4708 5.8929 -2.7973 C 0 0 1 0 0 0 -4.4975 5.5260 -2.8603 H 0 0 0 0 0 0 -2.5264 4.6777 -2.6415 C 0 0 0 0 0 0 -1.5667 4.5392 -3.3987 O 0 0 0 0 0 0 -2.8304 3.8178 -1.6539 N 0 0 0 0 0 0 -2.0845 2.7156 -1.1674 C 0 0 0 0 0 0 -2.2592 2.3728 0.1908 C 0 0 0 0 0 0 -1.5538 1.2892 0.7479 C 0 0 0 0 0 0 -0.6817 0.5372 -0.0589 C 0 0 0 0 0 0 -0.5093 0.8569 -1.4193 C 0 0 0 0 0 0 -1.2139 1.9439 -1.9758 C 0 0 0 0 0 0 0.2229 -0.8215 0.6758 S 0 0 0 0 0 0 -0.6994 -1.6617 1.4500 O 0 0 0 0 0 0 1.1211 -1.3976 -0.3331 O 0 0 0 0 0 0 1.2235 -0.0349 1.8010 N 0 0 0 0 0 0 -3.3186 6.7785 -1.6837 O 0 0 0 0 0 0 -3.9002 6.5212 -0.4868 C 0 0 0 0 0 0 -4.6783 5.5766 -0.3161 O 0 0 0 0 0 0 -3.4490 7.4545 0.5957 C 0 0 0 0 0 0 -2.9757 8.7401 0.2303 C 0 0 0 0 0 0 -2.5237 9.6537 1.2006 C 0 0 0 0 0 0 -2.5345 9.2947 2.5584 C 0 0 0 0 0 0 -2.9953 8.0232 2.9412 C 0 0 0 0 0 0 -3.4499 7.0970 1.9780 C 0 0 0 0 0 0 -3.8671 5.8932 2.4233 N 0 0 0 0 0 0 -3.2386 4.8640 3.0208 C 0 0 0 0 0 0 -1.8508 4.8956 3.2808 C 0 0 0 0 0 0 -1.2147 3.7891 3.8766 C 0 0 0 0 0 0 -1.9611 2.6454 4.2187 C 0 0 0 0 0 0 -3.3451 2.6099 3.9622 C 0 0 0 0 0 0 -3.9810 3.7154 3.3640 C 0 0 0 0 0 0 -2.1820 7.1205 -4.0642 H 0 0 0 0 0 0 -3.2810 6.0800 -4.9637 H 0 0 0 0 0 0 -3.8922 7.5313 -4.1753 H 0 0 0 0 0 0 -3.6180 4.1044 -1.0838 H 0 0 0 0 0 0 -2.9217 2.9474 0.8221 H 0 0 0 0 0 0 -1.6717 1.0285 1.7896 H 0 0 0 0 0 0 0.1602 0.2690 -2.0302 H 0 0 0 0 0 0 -1.0755 2.1696 -3.0233 H 0 0 0 0 0 0 1.9631 0.4453 1.2936 H 0 0 0 0 0 0 1.6164 -0.7420 2.4180 H 0 0 0 0 0 0 -2.9576 9.0453 -0.8061 H 0 0 0 0 0 0 -2.1688 10.6301 0.9023 H 0 0 0 0 0 0 -2.1895 9.9916 3.3081 H 0 0 0 0 0 0 -2.9989 7.7557 3.9884 H 0 0 0 0 0 0 -4.7272 5.6032 1.9750 H 0 0 0 0 0 0 -1.2620 5.7620 3.0174 H 0 0 0 0 0 0 -0.1524 3.8194 4.0698 H 0 0 0 0 0 0 -1.4727 1.7967 4.6764 H 0 0 0 0 0 0 -3.9205 1.7341 4.2250 H 0 0 0 0 0 0 -5.0438 3.6721 3.1752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03520785 > 2_S_17_4_1_3 > -13.8975 > 0.000107308 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03520785-1267 $$$$ ZINC03520786 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3908 -3.3263 -2.5552 C 0 0 0 0 0 0 1.3875 -3.2611 -1.0165 C 0 0 2 0 0 0 0.4926 -3.7574 -0.6357 H 0 0 0 0 0 0 1.3099 -1.8107 -0.5088 C 0 0 0 0 0 0 0.5287 -1.0235 -1.0388 O 0 0 0 0 0 0 2.1079 -1.4988 0.5289 N 0 0 0 0 0 0 2.2677 -0.2683 1.2199 C 0 0 0 0 0 0 1.8756 0.9867 0.6891 C 0 0 0 0 0 0 2.0847 2.1684 1.4282 C 0 0 0 0 0 0 2.6928 2.1000 2.6953 C 0 0 0 0 0 0 3.0932 0.8622 3.2297 C 0 0 0 0 0 0 2.8856 -0.3187 2.4895 C 0 0 0 0 0 0 2.9557 3.5880 3.6558 S 0 0 0 0 0 0 4.3315 3.6018 4.1683 O 0 0 0 0 0 0 2.3984 4.7318 2.9227 O 0 0 0 0 0 0 1.9394 3.3479 4.9952 N 0 0 0 0 0 0 2.5792 -3.8705 -0.5119 O 0 0 0 0 0 0 2.6281 -5.1913 -0.2248 C 0 0 0 0 0 0 1.6540 -5.9357 -0.3568 O 0 0 0 0 0 0 3.9730 -5.6313 0.2956 C 0 0 0 0 0 0 4.9733 -4.6479 0.5247 C 0 0 0 0 0 0 6.2368 -4.9892 1.0394 C 0 0 0 0 0 0 6.5282 -6.3273 1.3425 C 0 0 0 0 0 0 5.5606 -7.3195 1.1156 C 0 0 0 0 0 0 4.2917 -6.9975 0.5802 C 0 0 0 0 0 0 3.4128 -8.0035 0.3712 N 0 0 0 0 0 0 3.5049 -9.3337 0.1891 C 0 0 0 0 0 0 4.5638 -9.9001 -0.5528 C 0 0 0 0 0 0 4.6301 -11.2940 -0.7446 C 0 0 0 0 0 0 3.6345 -12.1285 -0.2011 C 0 0 0 0 0 0 2.5711 -11.5660 0.5311 C 0 0 0 0 0 0 2.5051 -10.1718 0.7222 C 0 0 0 0 0 0 2.2526 -2.8048 -2.9726 H 0 0 0 0 0 0 1.4198 -4.3580 -2.9056 H 0 0 0 0 0 0 0.4925 -2.8678 -2.9710 H 0 0 0 0 0 0 2.6460 -2.2807 0.8696 H 0 0 0 0 0 0 1.4203 1.0718 -0.2865 H 0 0 0 0 0 0 1.7859 3.1252 1.0250 H 0 0 0 0 0 0 3.5598 0.8337 4.2040 H 0 0 0 0 0 0 3.2007 -1.2619 2.9123 H 0 0 0 0 0 0 0.9768 3.4967 4.7013 H 0 0 0 0 0 0 2.2006 4.0214 5.7119 H 0 0 0 0 0 0 4.7948 -3.6049 0.3114 H 0 0 0 0 0 0 6.9812 -4.2236 1.2066 H 0 0 0 0 0 0 7.4928 -6.5970 1.7469 H 0 0 0 0 0 0 5.8044 -8.3427 1.3617 H 0 0 0 0 0 0 2.4607 -7.6664 0.2635 H 0 0 0 0 0 0 5.3258 -9.2674 -0.9839 H 0 0 0 0 0 0 5.4436 -11.7206 -1.3126 H 0 0 0 0 0 0 3.6845 -13.1979 -0.3486 H 0 0 0 0 0 0 1.8043 -12.2029 0.9470 H 0 0 0 0 0 0 1.6856 -9.7526 1.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03520786 > 2_R_17_4_1_3 > -8.20033 > 9.03746e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03520786-1268 $$$$ ZINC03520808 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.3862 -4.7565 3.3377 C 0 0 0 0 0 0 2.9849 -4.4658 1.8813 C 0 0 1 0 0 0 2.0107 -4.9298 1.7119 H 0 0 0 0 0 0 2.8633 -2.9534 1.5911 C 0 0 0 0 0 0 3.3886 -2.1372 2.3470 O 0 0 0 0 0 0 2.1720 -2.6183 0.4878 N 0 0 0 0 0 0 1.8956 -1.3327 -0.0454 C 0 0 0 0 0 0 1.8683 -0.1523 0.7387 C 0 0 0 0 0 0 1.5666 1.0890 0.1432 C 0 0 0 0 0 0 1.2825 1.1507 -1.2338 C 0 0 0 0 0 0 1.2971 -0.0156 -2.0201 C 0 0 0 0 0 0 1.5973 -1.2564 -1.4239 C 0 0 0 0 0 0 0.9134 2.7205 -2.0120 S 0 0 0 0 0 0 -0.3138 2.5951 -2.8081 O 0 0 0 0 0 0 1.0790 3.7926 -1.0222 O 0 0 0 0 0 0 2.1931 2.8976 -3.1148 N 0 0 0 0 0 0 3.9704 -5.0617 1.0356 O 0 0 0 0 0 0 3.7114 -5.3618 -0.2570 C 0 0 0 0 0 0 2.6232 -5.1440 -0.7966 O 0 0 0 0 0 0 4.8755 -5.9702 -0.9614 C 0 0 0 0 0 0 6.1169 -6.1783 -0.3122 C 0 0 0 0 0 0 7.1993 -6.7531 -1.0074 C 0 0 0 0 0 0 7.0607 -7.1230 -2.3584 C 0 0 0 0 0 0 5.8254 -6.9265 -3.0097 C 0 0 0 0 0 0 4.7422 -6.3515 -2.3164 C 0 0 0 0 0 0 8.1260 -7.6856 -3.0130 O 0 0 0 0 0 0 8.5688 -7.0693 -4.1552 C 0 0 0 0 0 0 8.9936 -5.7230 -4.1393 C 0 0 0 0 0 0 9.4506 -5.1108 -5.3230 C 0 0 0 0 0 0 9.4897 -5.8438 -6.5253 C 0 0 0 0 0 0 9.0739 -7.1896 -6.5425 C 0 0 0 0 0 0 8.6168 -7.8009 -5.3583 C 0 0 0 0 0 0 2.6797 -4.3083 4.0371 H 0 0 0 0 0 0 3.4108 -5.8286 3.5308 H 0 0 0 0 0 0 4.3748 -4.3543 3.5636 H 0 0 0 0 0 0 1.9092 -3.4075 -0.0914 H 0 0 0 0 0 0 2.0695 -0.1765 1.7998 H 0 0 0 0 0 0 1.5480 1.9906 0.7381 H 0 0 0 0 0 0 1.0742 0.0551 -3.0751 H 0 0 0 0 0 0 1.6036 -2.1464 -2.0374 H 0 0 0 0 0 0 1.9443 3.6370 -3.7679 H 0 0 0 0 0 0 3.0330 3.1467 -2.5975 H 0 0 0 0 0 0 6.2559 -5.9008 0.7229 H 0 0 0 0 0 0 8.1427 -6.9101 -0.5050 H 0 0 0 0 0 0 5.7105 -7.2152 -4.0445 H 0 0 0 0 0 0 3.8042 -6.2059 -2.8336 H 0 0 0 0 0 0 8.9665 -5.1601 -3.2177 H 0 0 0 0 0 0 9.7724 -4.0797 -5.3071 H 0 0 0 0 0 0 9.8413 -5.3748 -7.4332 H 0 0 0 0 0 0 9.1071 -7.7543 -7.4628 H 0 0 0 0 0 0 8.3003 -8.8335 -5.3697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03520808 > 2_S_17_4_1_3 > -20.017 > 6.2783e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03520808-1269 $$$$ ZINC03520809 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.2776 3.8536 2.9317 C 0 0 0 0 0 0 -3.3979 3.9033 1.6706 C 0 0 2 0 0 0 -3.9736 3.4628 0.8536 H 0 0 0 0 0 0 -2.0862 3.1024 1.8296 C 0 0 0 0 0 0 -1.7024 2.7679 2.9492 O 0 0 0 0 0 0 -1.4306 2.8141 0.6916 N 0 0 0 0 0 0 -0.2092 2.1162 0.4996 C 0 0 0 0 0 0 0.4597 2.3203 -0.7278 C 0 0 0 0 0 0 1.6698 1.6520 -1.0006 C 0 0 0 0 0 0 2.2119 0.7732 -0.0453 C 0 0 0 0 0 0 1.5497 0.5478 1.1757 C 0 0 0 0 0 0 0.3387 1.2158 1.4476 C 0 0 0 0 0 0 3.7404 -0.0827 -0.4166 S 0 0 0 0 0 0 4.7711 0.8934 -0.7905 O 0 0 0 0 0 0 3.9813 -1.0945 0.6201 O 0 0 0 0 0 0 3.3517 -0.9437 -1.8286 N 0 0 0 0 0 0 -3.1188 5.2775 1.3952 O 0 0 0 0 0 0 -2.7623 5.6983 0.1609 C 0 0 0 0 0 0 -2.6430 4.9379 -0.8039 O 0 0 0 0 0 0 -2.5215 7.1673 0.0895 C 0 0 0 0 0 0 -2.6365 7.9997 1.2295 C 0 0 0 0 0 0 -2.4008 9.3852 1.1294 C 0 0 0 0 0 0 -2.0528 9.9596 -0.1109 C 0 0 0 0 0 0 -1.9291 9.1367 -1.2460 C 0 0 0 0 0 0 -2.1637 7.7510 -1.1476 C 0 0 0 0 0 0 -1.8131 11.3046 -0.2283 O 0 0 0 0 0 0 -2.8074 12.1652 0.1604 C 0 0 0 0 0 0 -2.5364 13.1278 1.1529 C 0 0 0 0 0 0 -3.5414 14.0260 1.5630 C 0 0 0 0 0 0 -4.8209 13.9669 0.9769 C 0 0 0 0 0 0 -5.0939 13.0111 -0.0212 C 0 0 0 0 0 0 -4.0884 12.1135 -0.4309 C 0 0 0 0 0 0 -3.7753 4.3159 3.7827 H 0 0 0 0 0 0 -5.2186 4.3800 2.7742 H 0 0 0 0 0 0 -4.5134 2.8250 3.2065 H 0 0 0 0 0 0 -1.8249 3.2537 -0.1322 H 0 0 0 0 0 0 0.0556 2.9968 -1.4677 H 0 0 0 0 0 0 2.1922 1.8064 -1.9338 H 0 0 0 0 0 0 1.9718 -0.1351 1.8989 H 0 0 0 0 0 0 -0.1527 1.0172 2.3886 H 0 0 0 0 0 0 4.2221 -1.2540 -2.2548 H 0 0 0 0 0 0 2.7768 -1.7423 -1.5707 H 0 0 0 0 0 0 -2.9028 7.5892 2.1930 H 0 0 0 0 0 0 -2.4886 10.0105 2.0060 H 0 0 0 0 0 0 -1.6539 9.5732 -2.1950 H 0 0 0 0 0 0 -2.0660 7.1365 -2.0316 H 0 0 0 0 0 0 -1.5541 13.1739 1.5996 H 0 0 0 0 0 0 -3.3291 14.7610 2.3258 H 0 0 0 0 0 0 -5.5917 14.6563 1.2907 H 0 0 0 0 0 0 -6.0736 12.9666 -0.4742 H 0 0 0 0 0 0 -4.2985 11.3826 -1.1980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03520809 > 2_R_17_4_1_3 > -19.7372 > 0.000104645 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03520809-1270 $$$$ ZINC03520903 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.8909 -5.4660 3.1969 C 0 0 0 0 0 0 -4.5355 -5.6031 1.7064 C 0 0 1 0 0 0 -3.6585 -6.2504 1.6378 H 0 0 0 0 0 0 -5.6770 -6.2375 0.8811 C 0 0 0 0 0 0 -6.8203 -6.2687 1.3341 O 0 0 0 0 0 0 -5.3328 -6.7259 -0.3232 N 0 0 0 0 0 0 -6.1429 -7.3500 -1.3069 C 0 0 0 0 0 0 -5.6741 -7.3247 -2.6390 C 0 0 0 0 0 0 -6.4167 -7.9383 -3.6673 C 0 0 0 0 0 0 -7.6249 -8.5905 -3.3612 C 0 0 0 0 0 0 -8.0991 -8.6338 -2.0369 C 0 0 0 0 0 0 -7.3566 -8.0186 -1.0090 C 0 0 0 0 0 0 -8.5629 -9.3511 -4.6832 S 0 0 0 0 0 0 -7.6839 -10.2321 -5.4621 O 0 0 0 0 0 0 -9.8434 -9.8272 -4.1447 O 0 0 0 0 0 0 -8.9358 -8.0288 -5.6822 N 0 0 0 0 0 0 -4.2262 -4.2972 1.2155 O 0 0 0 0 0 0 -3.4815 -4.1138 0.1020 C 0 0 0 0 0 0 -3.0236 -5.0454 -0.5652 O 0 0 0 0 0 0 -3.2820 -2.6784 -0.2381 C 0 0 0 0 0 0 -3.8515 -1.6385 0.5363 C 0 0 0 0 0 0 -3.6454 -0.2909 0.1814 C 0 0 0 0 0 0 -2.8674 0.0305 -0.9464 C 0 0 0 0 0 0 -2.2892 -0.9925 -1.7210 C 0 0 0 0 0 0 -2.5041 -2.3420 -1.3691 C 0 0 0 0 0 0 -1.5395 -0.6581 -2.8194 O 0 0 0 0 0 0 -0.2564 -1.1376 -2.8842 C 0 0 0 0 0 0 0.1292 -1.9282 -3.9848 C 0 0 0 0 0 0 1.4435 -2.4276 -4.0734 C 0 0 0 0 0 0 2.3787 -2.1328 -3.0620 C 0 0 0 0 0 0 1.9995 -1.3363 -1.9637 C 0 0 0 0 0 0 0.6850 -0.8371 -1.8761 C 0 0 0 0 0 0 -5.7386 -4.7950 3.3416 H 0 0 0 0 0 0 -5.1569 -6.4318 3.6280 H 0 0 0 0 0 0 -4.0504 -5.0683 3.7651 H 0 0 0 0 0 0 -4.3804 -6.5146 -0.5984 H 0 0 0 0 0 0 -4.7460 -6.8282 -2.8855 H 0 0 0 0 0 0 -6.0708 -7.9186 -4.6908 H 0 0 0 0 0 0 -9.0264 -9.1412 -1.8131 H 0 0 0 0 0 0 -7.7339 -8.0771 0.0015 H 0 0 0 0 0 0 -9.6667 -7.4812 -5.2338 H 0 0 0 0 0 0 -9.2599 -8.3921 -6.5756 H 0 0 0 0 0 0 -4.4544 -1.8600 1.4059 H 0 0 0 0 0 0 -4.0863 0.4978 0.7739 H 0 0 0 0 0 0 -2.7107 1.0636 -1.2205 H 0 0 0 0 0 0 -2.0617 -3.1206 -1.9746 H 0 0 0 0 0 0 -0.5881 -2.1516 -4.7608 H 0 0 0 0 0 0 1.7339 -3.0351 -4.9182 H 0 0 0 0 0 0 3.3872 -2.5150 -3.1300 H 0 0 0 0 0 0 2.7163 -1.1064 -1.1889 H 0 0 0 0 0 0 0.3961 -0.2249 -1.0343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03520903 > 2_S_17_4_1_3 > -24.4724 > 0.000135209 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03520903-1271 $$$$ ZINC03520904 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9089 8.2424 -3.3673 C 0 0 0 0 0 0 2.9954 8.1027 -1.8376 C 0 0 2 0 0 0 2.0655 8.4961 -1.4210 H 0 0 0 0 0 0 4.1745 8.8983 -1.2343 C 0 0 0 0 0 0 5.0791 9.3032 -1.9626 O 0 0 0 0 0 0 4.1294 9.1023 0.0940 N 0 0 0 0 0 0 5.0524 9.7705 0.9406 C 0 0 0 0 0 0 4.9921 9.4698 2.3196 C 0 0 0 0 0 0 5.8647 10.1032 3.2267 C 0 0 0 0 0 0 6.7982 11.0439 2.7551 C 0 0 0 0 0 0 6.8598 11.3658 1.3866 C 0 0 0 0 0 0 5.9862 10.7324 0.4798 C 0 0 0 0 0 0 7.8859 11.8550 3.9239 S 0 0 0 0 0 0 8.6231 10.8439 4.6915 O 0 0 0 0 0 0 8.5780 12.9560 3.2418 O 0 0 0 0 0 0 6.7961 12.5854 5.0034 N 0 0 0 0 0 0 3.1222 6.7108 -1.5398 O 0 0 0 0 0 0 2.7866 6.2084 -0.3303 C 0 0 0 0 0 0 2.3594 6.9044 0.5949 O 0 0 0 0 0 0 2.9939 4.7378 -0.2294 C 0 0 0 0 0 0 3.5124 3.9788 -1.3068 C 0 0 0 0 0 0 3.7009 2.5891 -1.1738 C 0 0 0 0 0 0 3.3718 1.9449 0.0333 C 0 0 0 0 0 0 2.8478 2.6885 1.1109 C 0 0 0 0 0 0 2.6677 4.0786 0.9776 C 0 0 0 0 0 0 2.5267 2.0833 2.2985 O 0 0 0 0 0 0 1.6056 1.0680 2.2664 C 0 0 0 0 0 0 0.3049 1.2795 1.7597 C 0 0 0 0 0 0 -0.6281 0.2241 1.7419 C 0 0 0 0 0 0 -0.2661 -1.0446 2.2355 C 0 0 0 0 0 0 1.0284 -1.2564 2.7490 C 0 0 0 0 0 0 1.9610 -0.2005 2.7661 C 0 0 0 0 0 0 3.7949 7.8308 -3.8527 H 0 0 0 0 0 0 2.0391 7.7168 -3.7604 H 0 0 0 0 0 0 2.8269 9.2890 -3.6626 H 0 0 0 0 0 0 3.3737 8.6128 0.5598 H 0 0 0 0 0 0 4.2824 8.7451 2.6933 H 0 0 0 0 0 0 5.8306 9.8749 4.2823 H 0 0 0 0 0 0 7.5757 12.0956 1.0372 H 0 0 0 0 0 0 6.0489 11.0047 -0.5635 H 0 0 0 0 0 0 7.3136 12.8499 5.8387 H 0 0 0 0 0 0 6.4001 13.4076 4.5540 H 0 0 0 0 0 0 3.7753 4.4508 -2.2431 H 0 0 0 0 0 0 4.1005 2.0161 -1.9981 H 0 0 0 0 0 0 3.5189 0.8794 0.1340 H 0 0 0 0 0 0 2.2728 4.6365 1.8149 H 0 0 0 0 0 0 0.0250 2.2523 1.3829 H 0 0 0 0 0 0 -1.6214 0.3892 1.3507 H 0 0 0 0 0 0 -0.9818 -1.8541 2.2229 H 0 0 0 0 0 0 1.3065 -2.2277 3.1316 H 0 0 0 0 0 0 2.9530 -0.3609 3.1621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03520904 > 2_R_17_4_1_3 > -24.0963 > 9.99719e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03520904-1272 $$$$ ZINC03521027 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.1416 -3.7936 3.4575 C 0 0 0 0 0 0 7.3404 -3.5790 1.9472 C 0 0 1 0 0 0 8.3243 -3.1256 1.8083 H 0 0 0 0 0 0 7.2949 -4.9013 1.1497 C 0 0 0 0 0 0 6.8023 -5.9087 1.6555 O 0 0 0 0 0 0 7.8110 -4.8598 -0.0910 N 0 0 0 0 0 0 7.9064 -5.8907 -1.0613 C 0 0 0 0 0 0 8.0236 -5.4959 -2.4124 C 0 0 0 0 0 0 8.1391 -6.4639 -3.4299 C 0 0 0 0 0 0 8.1506 -7.8300 -3.0949 C 0 0 0 0 0 0 8.0464 -8.2384 -1.7521 C 0 0 0 0 0 0 7.9294 -7.2698 -0.7349 C 0 0 0 0 0 0 8.2828 -9.0457 -4.4026 S 0 0 0 0 0 0 9.4088 -8.7005 -5.2792 O 0 0 0 0 0 0 8.1475 -10.3872 -3.8206 O 0 0 0 0 0 0 6.8665 -8.7787 -5.3016 N 0 0 0 0 0 0 6.3171 -2.6873 1.5005 O 0 0 0 0 0 0 6.4473 -1.9670 0.3637 C 0 0 0 0 0 0 7.4411 -2.0284 -0.3655 O 0 0 0 0 0 0 5.2670 -1.1029 0.0798 C 0 0 0 0 0 0 5.2743 -0.2719 -1.0620 C 0 0 0 0 0 0 4.1711 0.5534 -1.3556 C 0 0 0 0 0 0 3.0337 0.5718 -0.5192 C 0 0 0 0 0 0 3.0300 -0.2606 0.6215 C 0 0 0 0 0 0 4.1297 -1.0890 0.9207 C 0 0 0 0 0 0 1.8796 1.4373 -0.8289 C 0 0 0 0 0 0 1.4089 1.5702 -2.1552 C 0 0 0 0 0 0 0.3069 2.3954 -2.4537 C 0 0 0 0 0 0 -0.3416 3.1030 -1.4251 C 0 0 0 0 0 0 0.1150 2.9819 -0.0998 C 0 0 0 0 0 0 1.2167 2.1544 0.1931 C 0 0 0 0 0 0 6.1558 -4.2086 3.6718 H 0 0 0 0 0 0 7.8847 -4.4842 3.8576 H 0 0 0 0 0 0 7.2331 -2.8542 4.0021 H 0 0 0 0 0 0 8.0660 -3.9294 -0.4019 H 0 0 0 0 0 0 8.0180 -4.4490 -2.6813 H 0 0 0 0 0 0 8.2221 -6.1730 -4.4673 H 0 0 0 0 0 0 8.0609 -9.2903 -1.5062 H 0 0 0 0 0 0 7.8647 -7.6072 0.2892 H 0 0 0 0 0 0 6.0778 -9.1567 -4.7817 H 0 0 0 0 0 0 6.9668 -9.2564 -6.1944 H 0 0 0 0 0 0 6.1314 -0.2601 -1.7209 H 0 0 0 0 0 0 4.2060 1.1872 -2.2299 H 0 0 0 0 0 0 2.1686 -0.2748 1.2734 H 0 0 0 0 0 0 4.0828 -1.7137 1.8013 H 0 0 0 0 0 0 1.8902 1.0262 -2.9546 H 0 0 0 0 0 0 -0.0414 2.4831 -3.4726 H 0 0 0 0 0 0 -1.1868 3.7368 -1.6519 H 0 0 0 0 0 0 -0.3780 3.5250 0.6933 H 0 0 0 0 0 0 1.5609 2.0791 1.2142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03521027 > 2_S_17_4_1_3 > -19.8772 > 9.59131e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03521027-1273 $$$$ ZINC03521028 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.5697 4.1597 3.6240 C 0 0 0 0 0 0 -3.0228 4.0697 2.1888 C 0 0 2 0 0 0 -3.7518 3.5127 1.5961 H 0 0 0 0 0 0 -1.6680 3.3306 2.1148 C 0 0 0 0 0 0 -1.0091 3.1513 3.1378 O 0 0 0 0 0 0 -1.2888 2.9173 0.8928 N 0 0 0 0 0 0 -0.1112 2.2342 0.4900 C 0 0 0 0 0 0 0.2283 2.2954 -0.8799 C 0 0 0 0 0 0 1.3738 1.6311 -1.3615 C 0 0 0 0 0 0 2.1812 0.8995 -0.4721 C 0 0 0 0 0 0 1.8482 0.8165 0.8927 C 0 0 0 0 0 0 0.7015 1.4803 1.3737 C 0 0 0 0 0 0 3.6225 0.0456 -1.1048 S 0 0 0 0 0 0 4.4683 0.9914 -1.8433 O 0 0 0 0 0 0 4.1717 -0.8087 -0.0441 O 0 0 0 0 0 0 2.9544 -1.0098 -2.2562 N 0 0 0 0 0 0 -2.8968 5.4038 1.6926 O 0 0 0 0 0 0 -2.8713 5.6714 0.3675 C 0 0 0 0 0 0 -2.9433 4.7963 -0.4999 O 0 0 0 0 0 0 -2.7380 7.1245 0.0658 C 0 0 0 0 0 0 -2.6242 8.0942 1.0893 C 0 0 0 0 0 0 -2.4983 9.4602 0.7684 C 0 0 0 0 0 0 -2.4812 9.8946 -0.5751 C 0 0 0 0 0 0 -2.5943 8.9224 -1.5929 C 0 0 0 0 0 0 -2.7214 7.5550 -1.2790 C 0 0 0 0 0 0 -2.3482 11.3261 -0.9067 C 0 0 0 0 0 0 -1.5117 11.7501 -1.9643 C 0 0 0 0 0 0 -1.3822 13.1162 -2.2826 C 0 0 0 0 0 0 -2.0918 14.0812 -1.5446 C 0 0 0 0 0 0 -2.9289 13.6755 -0.4891 C 0 0 0 0 0 0 -3.0538 12.3080 -0.1745 C 0 0 0 0 0 0 -4.5494 4.6365 3.6409 H 0 0 0 0 0 0 -3.6740 3.1690 4.0680 H 0 0 0 0 0 0 -2.9050 4.7405 4.2648 H 0 0 0 0 0 0 -1.8938 3.2377 0.1452 H 0 0 0 0 0 0 -0.3818 2.8584 -1.5723 H 0 0 0 0 0 0 1.6452 1.6773 -2.4064 H 0 0 0 0 0 0 2.4718 0.2456 1.5653 H 0 0 0 0 0 0 0.4647 1.3922 2.4236 H 0 0 0 0 0 0 2.5092 -1.7817 -1.7653 H 0 0 0 0 0 0 3.7117 -1.3508 -2.8441 H 0 0 0 0 0 0 -2.6275 7.8053 2.1306 H 0 0 0 0 0 0 -2.4023 10.1813 1.5672 H 0 0 0 0 0 0 -2.5935 9.2266 -2.6295 H 0 0 0 0 0 0 -2.8089 6.8361 -2.0817 H 0 0 0 0 0 0 -0.9528 11.0221 -2.5340 H 0 0 0 0 0 0 -0.7357 13.4228 -3.0921 H 0 0 0 0 0 0 -1.9939 15.1296 -1.7872 H 0 0 0 0 0 0 -3.4776 14.4123 0.0793 H 0 0 0 0 0 0 -3.7072 12.0117 0.6329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03521028 > 2_R_17_4_1_3 > -19.6381 > 8.68461e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03521028-1274 $$$$ ZINC03521076 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.6063 6.0629 -3.2852 C 0 0 0 0 0 0 -2.1937 5.3972 -2.0291 C 0 0 1 0 0 0 -3.0852 4.8452 -2.3348 H 0 0 0 0 0 0 -1.2063 4.4108 -1.3619 C 0 0 0 0 0 0 -0.0079 4.4594 -1.6356 O 0 0 0 0 0 0 -1.7467 3.5389 -0.4925 N 0 0 0 0 0 0 -1.1138 2.6184 0.3811 C 0 0 0 0 0 0 -1.8621 2.1859 1.4978 C 0 0 0 0 0 0 -1.2997 1.2953 2.4323 C 0 0 0 0 0 0 0.0135 0.8286 2.2454 C 0 0 0 0 0 0 0.7608 1.2257 1.1207 C 0 0 0 0 0 0 0.1972 2.1171 0.1855 C 0 0 0 0 0 0 0.7403 -0.2693 3.4584 S 0 0 0 0 0 0 -0.3178 -0.9375 4.2269 O 0 0 0 0 0 0 1.8168 -1.0320 2.8136 O 0 0 0 0 0 0 1.5092 0.8100 4.5212 N 0 0 0 0 0 0 -2.5429 6.4367 -1.1109 O 0 0 0 0 0 0 -3.3992 6.2142 -0.0867 C 0 0 0 0 0 0 -4.0301 5.1621 0.0434 O 0 0 0 0 0 0 -3.4295 7.3440 0.8830 C 0 0 0 0 0 0 -3.2148 8.6689 0.4331 C 0 0 0 0 0 0 -3.2345 9.7468 1.3392 C 0 0 0 0 0 0 -3.4645 9.5114 2.7068 C 0 0 0 0 0 0 -3.6678 8.1975 3.1676 C 0 0 0 0 0 0 -3.6441 7.1120 2.2671 C 0 0 0 0 0 0 -3.8184 5.8424 2.7604 O 0 0 0 0 0 0 -2.7630 5.2265 3.3914 C 0 0 0 0 0 0 -1.4225 5.3900 2.9680 C 0 0 0 0 0 0 -0.3800 4.7104 3.6280 C 0 0 0 0 0 0 -0.6679 3.8605 4.7130 C 0 0 0 0 0 0 -2.0000 3.6898 5.1359 C 0 0 0 0 0 0 -3.0419 4.3698 4.4749 C 0 0 0 0 0 0 -0.7306 6.6657 -3.0410 H 0 0 0 0 0 0 -1.2992 5.3160 -4.0182 H 0 0 0 0 0 0 -2.3378 6.7152 -3.7613 H 0 0 0 0 0 0 -2.7356 3.6884 -0.3256 H 0 0 0 0 0 0 -2.8636 2.5570 1.6663 H 0 0 0 0 0 0 -1.8599 0.9834 3.3018 H 0 0 0 0 0 0 1.7629 0.8474 0.9814 H 0 0 0 0 0 0 0.7897 2.4047 -0.6702 H 0 0 0 0 0 0 2.3556 1.1537 4.0739 H 0 0 0 0 0 0 1.7369 0.3001 5.3718 H 0 0 0 0 0 0 -3.0404 8.8691 -0.6146 H 0 0 0 0 0 0 -3.0741 10.7551 0.9843 H 0 0 0 0 0 0 -3.4805 10.3366 3.4040 H 0 0 0 0 0 0 -3.8342 8.0153 4.2194 H 0 0 0 0 0 0 -1.1824 6.0299 2.1320 H 0 0 0 0 0 0 0.6400 4.8368 3.2954 H 0 0 0 0 0 0 0.1304 3.3321 5.2148 H 0 0 0 0 0 0 -2.2233 3.0331 5.9642 H 0 0 0 0 0 0 -4.0638 4.2321 4.7967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03521076 > 2_S_17_4_1_3 > -17.8456 > 0.000106736 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03521076-1275 $$$$ ZINC03521077 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.2989 -5.3293 -3.6332 C 0 0 0 0 0 0 2.2023 -5.0192 -2.1279 C 0 0 2 0 0 0 1.4346 -5.6517 -1.6770 H 0 0 0 0 0 0 1.7517 -3.5697 -1.8771 C 0 0 0 0 0 0 0.7913 -3.1183 -2.4974 O 0 0 0 0 0 0 2.4457 -2.8804 -0.9529 N 0 0 0 0 0 0 2.2809 -1.5471 -0.4921 C 0 0 0 0 0 0 1.5593 -0.5541 -1.2018 C 0 0 0 0 0 0 1.4555 0.7540 -0.6872 C 0 0 0 0 0 0 2.0782 1.0748 0.5332 C 0 0 0 0 0 0 2.8034 0.1010 1.2429 C 0 0 0 0 0 0 2.9085 -1.2060 0.7270 C 0 0 0 0 0 0 1.9479 2.7272 1.2102 S 0 0 0 0 0 0 3.2716 3.1779 1.6578 O 0 0 0 0 0 0 1.1217 3.5450 0.3130 O 0 0 0 0 0 0 1.0184 2.4805 2.6101 N 0 0 0 0 0 0 3.4769 -5.2269 -1.5127 O 0 0 0 0 0 0 3.8266 -6.4313 -1.0096 C 0 0 0 0 0 0 3.0804 -7.4085 -1.0455 O 0 0 0 0 0 0 5.1923 -6.4159 -0.3902 C 0 0 0 0 0 0 6.0342 -5.2843 -0.5531 C 0 0 0 0 0 0 7.3190 -5.2444 0.0207 C 0 0 0 0 0 0 7.7887 -6.3384 0.7659 C 0 0 0 0 0 0 6.9714 -7.4696 0.9339 C 0 0 0 0 0 0 5.6778 -7.5172 0.3690 C 0 0 0 0 0 0 4.9267 -8.6509 0.5568 O 0 0 0 0 0 0 4.5121 -8.9247 1.8341 C 0 0 0 0 0 0 5.0551 -10.0293 2.5202 C 0 0 0 0 0 0 4.6349 -10.3247 3.8321 C 0 0 0 0 0 0 3.6645 -9.5187 4.4591 C 0 0 0 0 0 0 3.1119 -8.4199 3.7722 C 0 0 0 0 0 0 3.5333 -8.1251 2.4607 C 0 0 0 0 0 0 3.0339 -4.6907 -4.1239 H 0 0 0 0 0 0 2.5873 -6.3667 -3.8031 H 0 0 0 0 0 0 1.3401 -5.1739 -4.1296 H 0 0 0 0 0 0 3.1728 -3.4241 -0.5129 H 0 0 0 0 0 0 1.0832 -0.7667 -2.1475 H 0 0 0 0 0 0 0.9056 1.5113 -1.2271 H 0 0 0 0 0 0 3.2752 0.3703 2.1770 H 0 0 0 0 0 0 3.4711 -1.9428 1.2822 H 0 0 0 0 0 0 0.0515 2.3269 2.3331 H 0 0 0 0 0 0 1.0946 3.3144 3.1882 H 0 0 0 0 0 0 5.7157 -4.4297 -1.1316 H 0 0 0 0 0 0 7.9478 -4.3760 -0.1167 H 0 0 0 0 0 0 8.7758 -6.3143 1.2045 H 0 0 0 0 0 0 7.3376 -8.3116 1.5030 H 0 0 0 0 0 0 5.7951 -10.6492 2.0360 H 0 0 0 0 0 0 5.0549 -11.1716 4.3550 H 0 0 0 0 0 0 3.3401 -9.7467 5.4644 H 0 0 0 0 0 0 2.3619 -7.8059 4.2489 H 0 0 0 0 0 0 3.1031 -7.2890 1.9305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03521077 > 2_R_17_4_1_3 > -10.858 > 7.51622e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03521077-1276 $$$$ ZINC03521176 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.1883 5.6881 -3.4536 C 0 0 0 0 0 0 -2.3104 5.0294 -2.0686 C 0 0 1 0 0 0 -3.2579 4.4867 -2.0473 H 0 0 0 0 0 0 -1.1688 4.0266 -1.7839 C 0 0 0 0 0 0 -0.1685 4.0114 -2.5002 O 0 0 0 0 0 0 -1.3515 3.2072 -0.7341 N 0 0 0 0 0 0 -0.4849 2.2196 -0.2005 C 0 0 0 0 0 0 -0.6594 1.8763 1.1584 C 0 0 0 0 0 0 0.1547 0.8927 1.7541 C 0 0 0 0 0 0 1.1370 0.2416 0.9858 C 0 0 0 0 0 0 1.3142 0.5648 -0.3725 C 0 0 0 0 0 0 0.5007 1.5500 -0.9675 C 0 0 0 0 0 0 2.1733 -0.9937 1.7644 S 0 0 0 0 0 0 1.3316 -1.9480 2.4966 O 0 0 0 0 0 0 3.1827 -1.4460 0.7984 O 0 0 0 0 0 0 3.0130 -0.0901 2.9322 N 0 0 0 0 0 0 -2.3155 6.0763 -1.0947 O 0 0 0 0 0 0 -2.8280 5.8941 0.1473 C 0 0 0 0 0 0 -3.3335 4.8251 0.4999 O 0 0 0 0 0 0 -2.6915 7.1075 1.0146 C 0 0 0 0 0 0 -2.5019 8.3720 0.4030 C 0 0 0 0 0 0 -2.3796 9.5422 1.1738 C 0 0 0 0 0 0 -2.1943 10.7926 0.5485 C 0 0 0 0 0 0 -2.0734 11.9602 1.3270 C 0 0 0 0 0 0 -2.1375 11.8803 2.7316 C 0 0 0 0 0 0 -2.3225 10.6328 3.3590 C 0 0 0 0 0 0 -2.4443 9.4613 2.5823 C 0 0 0 0 0 0 -2.6275 8.2108 3.2020 C 0 0 0 0 0 0 -2.7511 7.0224 2.4350 C 0 0 0 0 0 0 -2.9040 5.7809 3.0223 O 0 0 0 0 0 0 -3.0473 5.6957 4.4328 C 0 0 0 0 0 0 -2.1646 4.9378 -4.2447 H 0 0 0 0 0 0 -3.0316 6.3501 -3.6484 H 0 0 0 0 0 0 -1.2746 6.2789 -3.5312 H 0 0 0 0 0 0 -2.1776 3.4196 -0.1842 H 0 0 0 0 0 0 -1.4122 2.3707 1.7568 H 0 0 0 0 0 0 0.0349 0.6277 2.7947 H 0 0 0 0 0 0 2.0687 0.0549 -0.9538 H 0 0 0 0 0 0 0.6452 1.7729 -2.0146 H 0 0 0 0 0 0 3.4520 -0.7426 3.5776 H 0 0 0 0 0 0 3.7169 0.4727 2.4601 H 0 0 0 0 0 0 -2.4573 8.4581 -0.6730 H 0 0 0 0 0 0 -2.1432 10.8630 -0.5284 H 0 0 0 0 0 0 -1.9310 12.9172 0.8461 H 0 0 0 0 0 0 -2.0444 12.7762 3.3283 H 0 0 0 0 0 0 -2.3699 10.5817 4.4371 H 0 0 0 0 0 0 -2.6638 8.1874 4.2796 H 0 0 0 0 0 0 -2.1488 6.0400 4.9465 H 0 0 0 0 0 0 -3.9088 6.2660 4.7828 H 0 0 0 0 0 0 -3.2069 4.6548 4.7137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03521176 > 2_S_17_4_1_3 > -15.2176 > 6.86462e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03521176-1277 $$$$ ZINC03521177 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.7060 -4.9085 -4.0814 C 0 0 0 0 0 0 2.5542 -4.5679 -2.5888 C 0 0 2 0 0 0 1.6408 -5.0506 -2.2349 H 0 0 0 0 0 0 2.4301 -3.0478 -2.3339 C 0 0 0 0 0 0 2.6747 -2.2501 -3.2379 O 0 0 0 0 0 0 2.0420 -2.6875 -1.0981 N 0 0 0 0 0 0 1.8792 -1.3946 -0.5370 C 0 0 0 0 0 0 1.6627 -0.2250 -1.3078 C 0 0 0 0 0 0 1.4952 1.0223 -0.6730 C 0 0 0 0 0 0 1.5381 1.1016 0.7315 C 0 0 0 0 0 0 1.7372 -0.0548 1.5073 C 0 0 0 0 0 0 1.9056 -1.3012 0.8722 C 0 0 0 0 0 0 1.3063 2.6742 1.5561 S 0 0 0 0 0 0 2.4168 2.9088 2.4872 O 0 0 0 0 0 0 0.9147 3.6797 0.5600 O 0 0 0 0 0 0 -0.0739 2.3960 2.5069 N 0 0 0 0 0 0 3.6938 -5.1023 -1.9099 O 0 0 0 0 0 0 3.6753 -5.3641 -0.5798 C 0 0 0 0 0 0 2.6729 -5.1743 0.1146 O 0 0 0 0 0 0 4.9872 -5.8764 -0.0722 C 0 0 0 0 0 0 5.8919 -6.4721 -0.9860 C 0 0 0 0 0 0 7.1321 -6.9779 -0.5561 C 0 0 0 0 0 0 8.0196 -7.5704 -1.4783 C 0 0 0 0 0 0 9.2593 -8.0754 -1.0402 C 0 0 0 0 0 0 9.6144 -7.9892 0.3199 C 0 0 0 0 0 0 8.7301 -7.3979 1.2432 C 0 0 0 0 0 0 7.4874 -6.8913 0.8080 C 0 0 0 0 0 0 6.5994 -6.2970 1.7245 C 0 0 0 0 0 0 5.3457 -5.7811 1.3027 C 0 0 0 0 0 0 4.4689 -5.1691 2.1783 O 0 0 0 0 0 0 4.8060 -5.0950 3.5560 C 0 0 0 0 0 0 2.7416 -5.9866 -4.2358 H 0 0 0 0 0 0 1.8692 -4.5169 -4.6610 H 0 0 0 0 0 0 3.6214 -4.4815 -4.4930 H 0 0 0 0 0 0 1.9706 -3.4645 -0.4490 H 0 0 0 0 0 0 1.6169 -0.2601 -2.3863 H 0 0 0 0 0 0 1.3348 1.9163 -1.2580 H 0 0 0 0 0 0 1.7619 0.0278 2.5843 H 0 0 0 0 0 0 2.0640 -2.1832 1.4774 H 0 0 0 0 0 0 -0.8898 2.4007 1.8993 H 0 0 0 0 0 0 -0.1363 3.1442 3.1937 H 0 0 0 0 0 0 5.6365 -6.5553 -2.0324 H 0 0 0 0 0 0 7.7556 -7.6398 -2.5236 H 0 0 0 0 0 0 9.9382 -8.5283 -1.7483 H 0 0 0 0 0 0 10.5658 -8.3762 0.6552 H 0 0 0 0 0 0 9.0119 -7.3357 2.2842 H 0 0 0 0 0 0 6.9084 -6.2424 2.7562 H 0 0 0 0 0 0 4.9359 -6.0874 3.9898 H 0 0 0 0 0 0 5.7105 -4.5062 3.7147 H 0 0 0 0 0 0 3.9966 -4.6043 4.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03521177 > 2_R_17_4_1_3 > -15.0276 > 8.55971e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03521177-1278 $$$$ ZINC03521232 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.5735 5.5649 -3.3797 C 0 0 0 0 0 0 -2.5245 5.0619 -1.9268 C 0 0 1 0 0 0 -3.4476 4.5083 -1.7415 H 0 0 0 0 0 0 -1.3278 4.1207 -1.6660 C 0 0 0 0 0 0 -0.3735 4.1082 -2.4421 O 0 0 0 0 0 0 -1.4092 3.3555 -0.5638 N 0 0 0 0 0 0 -0.4810 2.4120 -0.0524 C 0 0 0 0 0 0 -0.5545 2.1169 1.3269 C 0 0 0 0 0 0 0.3242 1.1776 1.9022 C 0 0 0 0 0 0 1.2704 0.5216 1.0941 C 0 0 0 0 0 0 1.3480 0.7967 -0.2839 C 0 0 0 0 0 0 0.4698 1.7374 -0.8585 C 0 0 0 0 0 0 2.3885 -0.6577 1.8457 S 0 0 0 0 0 0 1.6199 -1.6167 2.6488 O 0 0 0 0 0 0 3.3567 -1.1052 0.8364 O 0 0 0 0 0 0 3.2614 0.3043 2.9401 N 0 0 0 0 0 0 -2.4544 6.2080 -1.0765 O 0 0 0 0 0 0 -2.8220 6.1578 0.2254 C 0 0 0 0 0 0 -3.2411 5.1246 0.7542 O 0 0 0 0 0 0 -2.6509 7.4718 0.9314 C 0 0 0 0 0 0 -1.7656 8.4274 0.3683 C 0 0 0 0 0 0 -1.5349 9.6667 0.9900 C 0 0 0 0 0 0 -2.1852 9.9737 2.1939 C 0 0 0 0 0 0 -3.0688 9.0446 2.7679 C 0 0 0 0 0 0 -3.3245 7.7938 2.1515 C 0 0 0 0 0 0 -4.3175 6.8224 2.8065 C 0 0 0 0 0 0 -5.1744 7.3949 3.9260 C 0 0 0 0 0 0 -4.8257 7.1706 5.2750 C 0 0 0 0 0 0 -5.6197 7.7039 6.3090 C 0 0 0 0 0 0 -6.7648 8.4628 5.9988 C 0 0 0 0 0 0 -7.1157 8.6890 4.6538 C 0 0 0 0 0 0 -6.3226 8.1558 3.6193 C 0 0 0 0 0 0 -2.6081 4.7324 -4.0832 H 0 0 0 0 0 0 -3.4550 6.1823 -3.5510 H 0 0 0 0 0 0 -1.6948 6.1648 -3.6207 H 0 0 0 0 0 0 -2.1998 3.5720 0.0322 H 0 0 0 0 0 0 -1.2790 2.6133 1.9571 H 0 0 0 0 0 0 0.2813 0.9496 2.9576 H 0 0 0 0 0 0 2.0759 0.2835 -0.8956 H 0 0 0 0 0 0 0.5392 1.9216 -1.9207 H 0 0 0 0 0 0 3.9235 0.8711 2.4152 H 0 0 0 0 0 0 3.7522 -0.3155 3.5806 H 0 0 0 0 0 0 -1.2334 8.2200 -0.5492 H 0 0 0 0 0 0 -0.8536 10.3782 0.5458 H 0 0 0 0 0 0 -2.0086 10.9228 2.6793 H 0 0 0 0 0 0 -3.5517 9.3179 3.6950 H 0 0 0 0 0 0 -5.0047 6.4430 2.0496 H 0 0 0 0 0 0 -3.7667 5.9625 3.1896 H 0 0 0 0 0 0 -3.9461 6.5933 5.5211 H 0 0 0 0 0 0 -5.3494 7.5318 7.3408 H 0 0 0 0 0 0 -7.3731 8.8723 6.7922 H 0 0 0 0 0 0 -7.9928 9.2732 4.4153 H 0 0 0 0 0 0 -6.5928 8.3377 2.5889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03521232 > 2_S_17_4_1_3 > -14.8837 > 0.000101887 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03521232-1279 $$$$ ZINC03521233 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.7713 -0.4771 -0.1233 C 0 0 0 0 0 0 -5.5088 -1.2029 0.3725 C 0 0 2 0 0 0 -5.0569 -1.6974 -0.4901 H 0 0 0 0 0 0 -5.8210 -2.2737 1.4415 C 0 0 0 0 0 0 -6.9066 -2.2672 2.0195 O 0 0 0 0 0 0 -4.8486 -3.1723 1.6757 N 0 0 0 0 0 0 -4.8152 -4.2555 2.5927 C 0 0 0 0 0 0 -3.5435 -4.7666 2.9351 C 0 0 0 0 0 0 -3.4270 -5.8509 3.8273 C 0 0 0 0 0 0 -4.5854 -6.4296 4.3766 C 0 0 0 0 0 0 -5.8600 -5.9415 4.0337 C 0 0 0 0 0 0 -5.9760 -4.8576 3.1403 C 0 0 0 0 0 0 -4.4194 -7.8190 5.4940 S 0 0 0 0 0 0 -3.5031 -7.4646 6.5848 O 0 0 0 0 0 0 -5.7521 -8.3750 5.7610 O 0 0 0 0 0 0 -3.6150 -8.9709 4.5389 N 0 0 0 0 0 0 -4.6224 -0.2128 0.8979 O 0 0 0 0 0 0 -3.2905 -0.4286 1.0076 C 0 0 0 0 0 0 -2.7634 -1.4902 0.6643 O 0 0 0 0 0 0 -2.5552 0.7428 1.5922 C 0 0 0 0 0 0 -3.2947 1.6958 2.3400 C 0 0 0 0 0 0 -2.6679 2.8018 2.9393 C 0 0 0 0 0 0 -1.2828 2.9749 2.8046 C 0 0 0 0 0 0 -0.5308 2.0462 2.0660 C 0 0 0 0 0 0 -1.1447 0.9297 1.4443 C 0 0 0 0 0 0 -0.2821 -0.0445 0.6289 C 0 0 0 0 0 0 1.1332 0.4167 0.3133 C 0 0 0 0 0 0 1.3654 1.3039 -0.7593 C 0 0 0 0 0 0 2.6742 1.7344 -1.0513 C 0 0 0 0 0 0 3.7559 1.2791 -0.2729 C 0 0 0 0 0 0 3.5283 0.3939 0.7985 C 0 0 0 0 0 0 2.2196 -0.0370 1.0914 C 0 0 0 0 0 0 -6.5298 0.2343 -0.9126 H 0 0 0 0 0 0 -7.4999 -1.1833 -0.5229 H 0 0 0 0 0 0 -7.2541 0.0737 0.6851 H 0 0 0 0 0 0 -3.9801 -2.9716 1.1935 H 0 0 0 0 0 0 -2.6459 -4.3272 2.5233 H 0 0 0 0 0 0 -2.4586 -6.2449 4.1003 H 0 0 0 0 0 0 -6.7430 -6.3986 4.4563 H 0 0 0 0 0 0 -6.9665 -4.5091 2.8876 H 0 0 0 0 0 0 -4.2833 -9.3685 3.8830 H 0 0 0 0 0 0 -3.2519 -9.6918 5.1585 H 0 0 0 0 0 0 -4.3609 1.5871 2.4805 H 0 0 0 0 0 0 -3.2496 3.5129 3.5081 H 0 0 0 0 0 0 -0.7941 3.8203 3.2671 H 0 0 0 0 0 0 0.5334 2.2140 1.9843 H 0 0 0 0 0 0 -0.7671 -0.2432 -0.3274 H 0 0 0 0 0 0 -0.2313 -0.9964 1.1589 H 0 0 0 0 0 0 0.5381 1.6615 -1.3556 H 0 0 0 0 0 0 2.8480 2.4157 -1.8716 H 0 0 0 0 0 0 4.7598 1.6101 -0.4965 H 0 0 0 0 0 0 4.3578 0.0462 1.3972 H 0 0 0 0 0 0 2.0525 -0.7123 1.9183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03521233 > 2_R_17_4_1_3 > -14.6449 > 0.000130516 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03521233-1280 $$$$ ZINC03521356 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.4970 10.3050 2.0480 C 0 0 0 0 0 0 -2.2236 9.1334 1.4698 C 0 0 0 0 0 0 -1.9715 8.4034 0.3448 C 0 0 0 0 0 0 -2.9599 7.3836 0.2363 C 0 0 0 0 0 0 -3.8095 7.5199 1.3096 C 0 0 0 0 0 0 -3.3520 8.5941 2.0689 N 0 0 0 0 0 0 -3.9324 9.0710 3.2629 C 0 0 0 0 0 0 -3.6143 8.4589 4.4917 C 0 0 0 0 0 0 -4.1944 8.9351 5.6842 C 0 0 0 0 0 0 -5.0912 10.0217 5.6463 C 0 0 0 0 0 0 -5.4088 10.6327 4.4166 C 0 0 0 0 0 0 -4.8292 10.1572 3.2236 C 0 0 0 0 0 0 -5.0272 6.7314 1.7051 C 0 0 0 0 0 0 -3.0975 6.3355 -0.8050 C 0 0 0 0 0 0 -3.9917 5.4906 -0.8155 O 0 0 0 0 0 0 -2.0905 6.3948 -1.7050 O 0 0 0 0 0 0 -1.9847 5.4268 -2.7522 C 0 0 1 0 0 0 -2.9747 5.1442 -3.1169 H 0 0 0 0 0 0 -1.2222 6.0646 -3.9230 C 0 0 0 0 0 0 -1.2752 4.1480 -2.2617 C 0 0 0 0 0 0 -1.2227 3.1722 -3.0073 O 0 0 0 0 0 0 -0.7029 4.1993 -1.0444 N 0 0 0 0 0 0 -0.0121 3.1934 -0.3184 C 0 0 0 0 0 0 0.7796 3.6170 0.7723 C 0 0 0 0 0 0 1.4832 2.6769 1.5511 C 0 0 0 0 0 0 1.3865 1.3072 1.2469 C 0 0 0 0 0 0 0.5924 0.8680 0.1714 C 0 0 0 0 0 0 -0.1095 1.8091 -0.6085 C 0 0 0 0 0 0 2.2974 0.1289 2.2407 S 0 0 0 0 0 0 2.1525 0.4698 3.6615 O 0 0 0 0 0 0 2.0224 -1.2258 1.7452 O 0 0 0 0 0 0 3.9093 0.4626 1.8225 N 0 0 0 0 0 0 -2.1376 11.1868 2.0716 H 0 0 0 0 0 0 -1.1693 10.0966 3.0668 H 0 0 0 0 0 0 -0.6148 10.5484 1.4560 H 0 0 0 0 0 0 -1.1546 8.5809 -0.3397 H 0 0 0 0 0 0 -2.9271 7.6257 4.5142 H 0 0 0 0 0 0 -3.9519 8.4660 6.6268 H 0 0 0 0 0 0 -5.5366 10.3861 6.5611 H 0 0 0 0 0 0 -6.0973 11.4648 4.3875 H 0 0 0 0 0 0 -5.0700 10.6199 2.2775 H 0 0 0 0 0 0 -4.7547 5.7063 1.9561 H 0 0 0 0 0 0 -5.5487 7.1533 2.5633 H 0 0 0 0 0 0 -5.7427 6.6925 0.8836 H 0 0 0 0 0 0 -0.2189 6.3702 -3.6249 H 0 0 0 0 0 0 -1.1241 5.3647 -4.7541 H 0 0 0 0 0 0 -1.7452 6.9458 -4.2942 H 0 0 0 0 0 0 -0.7662 5.1056 -0.6053 H 0 0 0 0 0 0 0.8590 4.6658 1.0201 H 0 0 0 0 0 0 2.0955 2.9916 2.3840 H 0 0 0 0 0 0 0.5189 -0.1871 -0.0490 H 0 0 0 0 0 0 -0.7239 1.4426 -1.4176 H 0 0 0 0 0 0 4.0854 0.0893 0.8927 H 0 0 0 0 0 0 4.5108 0.0110 2.5077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03521356 > 17_S_16_20_19_18 > -20.9545 > 0.000160873 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC03521356-1281 $$$$ ZINC03521357 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.0921 -7.8107 -1.3878 C 0 0 0 0 0 0 6.8122 -7.2606 -0.8460 C 0 0 0 0 0 0 5.7470 -6.7023 -1.4908 C 0 0 0 0 0 0 4.7761 -6.3262 -0.5196 C 0 0 0 0 0 0 5.2742 -6.6746 0.7149 C 0 0 0 0 0 0 6.5287 -7.2448 0.5112 N 0 0 0 0 0 0 7.3904 -7.7317 1.5161 C 0 0 0 0 0 0 7.3828 -9.1017 1.8457 C 0 0 0 0 0 0 8.2433 -9.5868 2.8504 C 0 0 0 0 0 0 9.1095 -8.7020 3.5236 C 0 0 0 0 0 0 9.1160 -7.3319 3.1929 C 0 0 0 0 0 0 8.2559 -6.8459 2.1883 C 0 0 0 0 0 0 4.6886 -6.5238 2.0912 C 0 0 0 0 0 0 3.4608 -5.6745 -0.7337 C 0 0 0 0 0 0 2.6920 -5.3603 0.1797 O 0 0 0 0 0 0 3.2132 -5.4470 -2.0404 O 0 0 0 0 0 0 2.0023 -4.8277 -2.4781 C 0 0 2 0 0 0 1.1541 -5.2118 -1.9073 H 0 0 0 0 0 0 1.7857 -5.2253 -3.9485 C 0 0 0 0 0 0 2.0670 -3.2963 -2.2786 C 0 0 0 0 0 0 2.1822 -2.5527 -3.2518 O 0 0 0 0 0 0 1.9795 -2.8644 -1.0082 N 0 0 0 0 0 0 2.0297 -1.5442 -0.4890 C 0 0 0 0 0 0 1.7705 -0.3840 -1.2613 C 0 0 0 0 0 0 1.8267 0.8926 -0.6663 C 0 0 0 0 0 0 2.1358 1.0117 0.7014 C 0 0 0 0 0 0 2.3801 -0.1330 1.4813 C 0 0 0 0 0 0 2.3251 -1.4087 0.8857 C 0 0 0 0 0 0 2.1914 2.6236 1.4795 S 0 0 0 0 0 0 3.4609 2.7771 2.2007 O 0 0 0 0 0 0 1.7283 3.6320 0.5177 O 0 0 0 0 0 0 0.9741 2.5089 2.6589 N 0 0 0 0 0 0 8.9507 -7.2920 -0.9608 H 0 0 0 0 0 0 8.1878 -8.8721 -1.1584 H 0 0 0 0 0 0 8.1378 -7.6968 -2.4709 H 0 0 0 0 0 0 5.6679 -6.5677 -2.5602 H 0 0 0 0 0 0 6.7159 -9.7743 1.3262 H 0 0 0 0 0 0 8.2383 -10.6370 3.1040 H 0 0 0 0 0 0 9.7696 -9.0743 4.2941 H 0 0 0 0 0 0 9.7803 -6.6536 3.7085 H 0 0 0 0 0 0 8.2562 -5.7970 1.9296 H 0 0 0 0 0 0 3.6882 -6.9545 2.1326 H 0 0 0 0 0 0 5.2800 -7.0170 2.8617 H 0 0 0 0 0 0 4.6099 -5.4704 2.3598 H 0 0 0 0 0 0 2.6195 -4.9003 -4.5722 H 0 0 0 0 0 0 1.6938 -6.3062 -4.0522 H 0 0 0 0 0 0 0.8774 -4.7737 -4.3489 H 0 0 0 0 0 0 1.9841 -3.6120 -0.3229 H 0 0 0 0 0 0 1.5224 -0.4466 -2.3105 H 0 0 0 0 0 0 1.6344 1.7784 -1.2541 H 0 0 0 0 0 0 2.6110 -0.0188 2.5307 H 0 0 0 0 0 0 2.5195 -2.2812 1.4935 H 0 0 0 0 0 0 0.0705 2.5759 2.1964 H 0 0 0 0 0 0 1.0982 3.2792 3.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03521357 > 17_R_16_20_19_18 > -22.4996 > 7.65642e-05 > 1 > 17_R_16_20_19_18 > 17_R_16_20_19_18 > ZINC03521357-1282 $$$$ ZINC03522125 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.5019 0.0755 -0.5524 C 0 0 0 0 0 0 -5.2128 -0.8530 0.6429 C 0 0 1 0 0 0 -5.7788 -0.4954 1.5034 H 0 0 0 0 0 0 -5.7504 -2.2725 0.3911 C 0 0 0 0 0 0 -6.8356 -2.4228 -0.1669 O 0 0 0 0 0 0 -4.9719 -3.2890 0.8011 N 0 0 0 0 0 0 -5.1900 -4.6892 0.7117 C 0 0 0 0 0 0 -4.0550 -5.5272 0.7817 C 0 0 0 0 0 0 -4.1976 -6.9276 0.7158 C 0 0 0 0 0 0 -5.4795 -7.4932 0.5922 C 0 0 0 0 0 0 -6.6211 -6.6723 0.5353 C 0 0 0 0 0 0 -6.4774 -5.2717 0.5990 C 0 0 0 0 0 0 -5.6394 -9.2741 0.4988 S 0 0 0 0 0 0 -4.7343 -9.8994 1.4713 O 0 0 0 0 0 0 -7.0649 -9.6223 0.4437 O 0 0 0 0 0 0 -5.0124 -9.6195 -1.0413 N 0 0 0 0 0 0 -3.4299 -0.8205 1.0704 S 0 0 0 0 0 0 -3.3104 0.7839 1.7989 C 0 0 0 0 0 0 -4.3044 1.3905 2.4460 N 0 0 0 0 0 0 -3.7956 2.6034 2.8442 N 0 0 0 0 0 0 -2.5266 2.6286 2.4240 C 0 0 0 0 0 0 -2.1746 1.5084 1.7525 N 0 0 0 0 0 0 -0.9101 1.1751 1.1111 C 0 0 0 0 0 0 -0.0525 0.2496 1.9523 C 0 0 0 0 0 0 1.1985 0.5268 2.3499 C 0 0 0 0 0 0 -1.6566 3.7743 2.6679 C 0 0 0 0 0 0 -0.4248 3.6131 3.3378 C 0 0 0 0 0 0 0.4125 4.7240 3.5610 C 0 0 0 0 0 0 0.0183 6.0022 3.1198 C 0 0 0 0 0 0 -1.2149 6.1702 2.4604 C 0 0 0 0 0 0 -2.0514 5.0586 2.2372 C 0 0 0 0 0 0 -6.5652 0.0909 -0.7962 H 0 0 0 0 0 0 -5.2118 1.1038 -0.3385 H 0 0 0 0 0 0 -4.9639 -0.2480 -1.4438 H 0 0 0 0 0 0 -4.0768 -2.9891 1.1599 H 0 0 0 0 0 0 -3.0651 -5.1052 0.8784 H 0 0 0 0 0 0 -3.3353 -7.5772 0.7613 H 0 0 0 0 0 0 -7.6017 -7.1173 0.4482 H 0 0 0 0 0 0 -7.3696 -4.6635 0.5678 H 0 0 0 0 0 0 -5.6959 -9.3359 -1.7395 H 0 0 0 0 0 0 -4.8441 -10.6215 -1.0940 H 0 0 0 0 0 0 -0.3699 2.0939 0.8799 H 0 0 0 0 0 0 -1.1190 0.6952 0.1544 H 0 0 0 0 0 0 -0.4976 -0.6946 2.2349 H 0 0 0 0 0 0 1.6818 1.4570 2.0865 H 0 0 0 0 0 0 1.7608 -0.1766 2.9474 H 0 0 0 0 0 0 -0.1269 2.6368 3.6903 H 0 0 0 0 0 0 1.3537 4.5971 4.0765 H 0 0 0 0 0 0 0.6581 6.8556 3.2940 H 0 0 0 0 0 0 -1.5221 7.1519 2.1294 H 0 0 0 0 0 0 -3.0011 5.1882 1.7373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03522125 > 2_S_17_4_1_3 > -15.3882 > 0.000142671 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03522125-1283 $$$$ ZINC03522126 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6775 2.3814 -0.8960 C 0 0 0 0 0 0 -0.3020 1.3504 0.1852 C 0 0 2 0 0 0 -0.6208 0.3643 -0.1534 H 0 0 0 0 0 0 -1.0989 1.5900 1.4789 C 0 0 0 0 0 0 -2.3101 1.7896 1.4147 O 0 0 0 0 0 0 -0.4050 1.5438 2.6297 N 0 0 0 0 0 0 -0.8487 1.7124 3.9683 C 0 0 0 0 0 0 -0.0093 1.2204 4.9926 C 0 0 0 0 0 0 -0.3750 1.3644 6.3458 C 0 0 0 0 0 0 -1.5779 2.0130 6.6780 C 0 0 0 0 0 0 -2.4194 2.5191 5.6701 C 0 0 0 0 0 0 -2.0539 2.3728 4.3168 C 0 0 0 0 0 0 -2.0308 2.1759 8.4026 S 0 0 0 0 0 0 -0.8635 2.6190 9.1752 O 0 0 0 0 0 0 -3.3199 2.8733 8.4931 O 0 0 0 0 0 0 -2.3337 0.5679 8.8577 N 0 0 0 0 0 0 1.5129 1.3104 0.4417 S 0 0 0 0 0 0 2.0164 0.5169 -1.0525 C 0 0 0 0 0 0 1.3088 -0.4248 -1.6744 N 0 0 0 0 0 0 2.0478 -0.7654 -2.7818 N 0 0 0 0 0 0 3.1546 -0.0167 -2.7335 C 0 0 0 0 0 0 3.1786 0.8145 -1.6665 N 0 0 0 0 0 0 4.1784 1.8039 -1.2882 C 0 0 0 0 0 0 5.1073 1.3106 -0.1959 C 0 0 0 0 0 0 6.4429 1.2487 -0.3062 C 0 0 0 0 0 0 4.1902 -0.1047 -3.7576 C 0 0 0 0 0 0 5.5267 -0.3927 -3.4071 C 0 0 0 0 0 0 6.5212 -0.4671 -4.4022 C 0 0 0 0 0 0 6.1817 -0.2591 -5.7533 C 0 0 0 0 0 0 4.8475 0.0179 -6.1095 C 0 0 0 0 0 0 3.8537 0.0924 -5.1136 C 0 0 0 0 0 0 -0.2082 2.1461 -1.8509 H 0 0 0 0 0 0 -1.7546 2.4023 -1.0692 H 0 0 0 0 0 0 -0.3703 3.3869 -0.6077 H 0 0 0 0 0 0 0.5709 1.3186 2.4996 H 0 0 0 0 0 0 0.9183 0.7218 4.7512 H 0 0 0 0 0 0 0.2569 0.9856 7.1363 H 0 0 0 0 0 0 -3.3382 3.0211 5.9364 H 0 0 0 0 0 0 -2.7110 2.7833 3.5643 H 0 0 0 0 0 0 -2.3709 0.5309 9.8738 H 0 0 0 0 0 0 -3.2244 0.2812 8.4581 H 0 0 0 0 0 0 4.7469 2.0980 -2.1713 H 0 0 0 0 0 0 3.6671 2.7026 -0.9414 H 0 0 0 0 0 0 4.6404 0.9978 0.7281 H 0 0 0 0 0 0 6.9498 1.5550 -1.2104 H 0 0 0 0 0 0 7.0523 0.8896 0.5109 H 0 0 0 0 0 0 5.7871 -0.5671 -2.3737 H 0 0 0 0 0 0 7.5430 -0.6901 -4.1304 H 0 0 0 0 0 0 6.9432 -0.3197 -6.5178 H 0 0 0 0 0 0 4.5846 0.1689 -7.1467 H 0 0 0 0 0 0 2.8283 0.2983 -5.3872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03522126 > 2_R_17_4_1_3 > -15.3836 > 0.000109391 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03522126-1284 $$$$ ZINC03522732 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.2564 5.7210 -3.6393 C 0 0 0 0 0 0 -2.6698 5.2567 -2.2321 C 0 0 1 0 0 0 -3.6478 4.7784 -2.3178 H 0 0 0 0 0 0 -1.6785 4.2333 -1.6265 C 0 0 0 0 0 0 -0.6016 4.0107 -2.1784 O 0 0 0 0 0 0 -2.0775 3.6248 -0.4968 N 0 0 0 0 0 0 -1.3505 2.7608 0.3575 C 0 0 0 0 0 0 -1.6809 2.7863 1.7297 C 0 0 0 0 0 0 -1.0148 1.9410 2.6374 C 0 0 0 0 0 0 -0.0250 1.0586 2.1687 C 0 0 0 0 0 0 0.3088 1.0162 0.8011 C 0 0 0 0 0 0 -0.3566 1.8653 -0.1068 C 0 0 0 0 0 0 0.8172 -0.0005 3.3407 S 0 0 0 0 0 0 -0.1722 -0.6619 4.2009 O 0 0 0 0 0 0 1.8514 -0.7665 2.6335 O 0 0 0 0 0 0 1.6449 1.1141 4.3194 N 0 0 0 0 0 0 -2.7561 6.4213 -1.4034 O 0 0 0 0 0 0 -3.4679 6.4219 -0.2490 C 0 0 0 0 0 0 -4.1487 5.4562 0.1123 O 0 0 0 0 0 0 -3.2776 7.6702 0.5589 C 0 0 0 0 0 0 -2.9420 8.8677 -0.1208 C 0 0 0 0 0 0 -2.7325 10.0688 0.5806 C 0 0 0 0 0 0 -2.8509 10.0896 1.9795 C 0 0 0 0 0 0 -3.1771 8.9114 2.6736 C 0 0 0 0 0 0 -3.3957 7.6967 1.9829 C 0 0 0 0 0 0 -3.6852 6.5834 2.6910 N 0 0 0 0 0 0 -3.6061 6.3513 4.1220 C 0 0 0 0 0 0 -3.7603 4.8969 4.4326 C 0 0 0 0 0 0 -3.2802 4.0956 5.4307 C 0 0 0 0 0 0 -3.7817 2.7884 5.1769 C 0 0 0 0 0 0 -4.5366 2.8876 4.0431 C 0 0 0 0 0 0 -4.5295 4.1648 3.5727 O 0 0 0 0 0 0 -2.1648 4.8746 -4.3210 H 0 0 0 0 0 0 -2.9925 6.4067 -4.0580 H 0 0 0 0 0 0 -1.2943 6.2346 -3.6191 H 0 0 0 0 0 0 -2.9595 3.9679 -0.1324 H 0 0 0 0 0 0 -2.4376 3.4629 2.1010 H 0 0 0 0 0 0 -1.2560 1.9609 3.6906 H 0 0 0 0 0 0 1.0690 0.3321 0.4531 H 0 0 0 0 0 0 -0.0975 1.8141 -1.1546 H 0 0 0 0 0 0 2.4313 1.4860 3.7919 H 0 0 0 0 0 0 1.9713 0.6227 5.1482 H 0 0 0 0 0 0 -2.8448 8.8795 -1.1970 H 0 0 0 0 0 0 -2.4798 10.9728 0.0449 H 0 0 0 0 0 0 -2.6901 11.0090 2.5232 H 0 0 0 0 0 0 -3.2605 8.9592 3.7488 H 0 0 0 0 0 0 -4.0490 5.7865 2.1772 H 0 0 0 0 0 0 -2.6473 6.7099 4.4987 H 0 0 0 0 0 0 -4.3882 6.9206 4.6258 H 0 0 0 0 0 0 -2.6440 4.4125 6.2442 H 0 0 0 0 0 0 -3.6141 1.8887 5.7520 H 0 0 0 0 0 0 -5.1154 2.1834 3.4622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC03522732 > 2_S_17_4_1_3 > -17.2651 > 8.8423e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03522732-1285 $$$$ ZINC03522733 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4976 -5.3673 -3.6232 C 0 0 0 0 0 0 2.1462 -4.8742 -2.2071 C 0 0 2 0 0 0 1.2811 -5.4273 -1.8355 H 0 0 0 0 0 0 1.7281 -3.3935 -2.2104 C 0 0 0 0 0 0 0.9375 -2.9901 -3.0608 O 0 0 0 0 0 0 2.2542 -2.6222 -1.2412 N 0 0 0 0 0 0 2.0675 -1.2404 -0.9704 C 0 0 0 0 0 0 1.5562 -0.3162 -1.9164 C 0 0 0 0 0 0 1.4172 1.0449 -1.5778 C 0 0 0 0 0 0 1.7959 1.4871 -0.2968 C 0 0 0 0 0 0 2.3111 0.5818 0.6482 C 0 0 0 0 0 0 2.4514 -0.7785 0.3085 C 0 0 0 0 0 0 1.6146 3.2095 0.1573 S 0 0 0 0 0 0 2.8638 3.6896 0.7611 O 0 0 0 0 0 0 0.9723 3.9282 -0.9505 O 0 0 0 0 0 0 0.4642 3.1444 1.4051 N 0 0 0 0 0 0 3.2781 -5.0391 -1.3485 O 0 0 0 0 0 0 3.4762 -6.1836 -0.6565 C 0 0 0 0 0 0 2.7053 -7.1440 -0.7214 O 0 0 0 0 0 0 4.7097 -6.1352 0.2078 C 0 0 0 0 0 0 5.6491 -5.0915 -0.0065 C 0 0 0 0 0 0 6.8174 -4.9844 0.7686 C 0 0 0 0 0 0 7.0727 -5.9237 1.7785 C 0 0 0 0 0 0 6.1620 -6.9686 2.0076 C 0 0 0 0 0 0 4.9825 -7.0927 1.2358 C 0 0 0 0 0 0 4.1390 -8.1139 1.4988 N 0 0 0 0 0 0 4.2543 -9.1700 2.4907 C 0 0 0 0 0 0 3.1084 -10.1205 2.3950 C 0 0 0 0 0 0 2.3394 -10.5701 1.3564 C 0 0 0 0 0 0 1.3918 -11.4703 1.9183 C 0 0 0 0 0 0 1.6532 -11.5022 3.2587 C 0 0 0 0 0 0 2.6972 -10.6841 3.5646 O 0 0 0 0 0 0 1.6516 -5.2505 -4.3019 H 0 0 0 0 0 0 3.3366 -4.8101 -4.0407 H 0 0 0 0 0 0 2.7647 -6.4240 -3.6174 H 0 0 0 0 0 0 2.8479 -3.1304 -0.6032 H 0 0 0 0 0 0 1.2710 -0.6231 -2.9117 H 0 0 0 0 0 0 1.0271 1.7500 -2.2976 H 0 0 0 0 0 0 2.5967 0.9438 1.6254 H 0 0 0 0 0 0 2.8511 -1.4617 1.0442 H 0 0 0 0 0 0 -0.4503 2.9741 0.9930 H 0 0 0 0 0 0 0.4753 4.0395 1.8891 H 0 0 0 0 0 0 5.4987 -4.3548 -0.7817 H 0 0 0 0 0 0 7.5200 -4.1835 0.5854 H 0 0 0 0 0 0 7.9687 -5.8478 2.3773 H 0 0 0 0 0 0 6.3897 -7.6752 2.7913 H 0 0 0 0 0 0 3.3182 -8.1866 0.9045 H 0 0 0 0 0 0 5.1897 -9.7112 2.3432 H 0 0 0 0 0 0 4.2877 -8.7293 3.4881 H 0 0 0 0 0 0 2.4494 -10.2841 0.3202 H 0 0 0 0 0 0 0.6174 -12.0237 1.4073 H 0 0 0 0 0 0 1.2162 -12.0252 4.0973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC03522733 > 2_R_17_4_1_3 > -12.069 > 6.01249e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03522733-1286 $$$$ ZINC03522926 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1153 3.9586 3.0030 C 0 0 0 0 0 0 0.2313 4.2641 1.7786 C 0 0 1 0 0 0 -0.7578 3.8387 1.9499 H 0 0 0 0 0 0 -0.0167 5.7756 1.6340 C 0 0 0 0 0 0 -0.2545 6.4515 2.6332 O 0 0 0 0 0 0 0.0548 6.2778 0.3889 N 0 0 0 0 0 0 -0.1213 7.6126 -0.0617 C 0 0 0 0 0 0 0.4429 7.9534 -1.3111 C 0 0 0 0 0 0 0.2949 9.2555 -1.8290 C 0 0 0 0 0 0 -0.4300 10.2170 -1.1020 C 0 0 0 0 0 0 -1.0099 9.8891 0.1376 C 0 0 0 0 0 0 -0.8594 8.5871 0.6558 C 0 0 0 0 0 0 -0.5972 11.8696 -1.7708 S 0 0 0 0 0 0 -0.8807 11.7902 -3.2093 O 0 0 0 0 0 0 -1.4359 12.6670 -0.8669 O 0 0 0 0 0 0 0.9767 12.4891 -1.6186 N 0 0 0 0 0 0 0.9325 3.4994 0.2677 S 0 0 0 0 0 0 0.5524 1.8012 0.5687 C 0 0 0 0 0 0 -0.4493 1.3517 1.3333 N 0 0 0 0 0 0 -0.3935 -0.0367 1.2743 N 0 0 0 0 0 0 0.6431 -0.3270 0.4832 C 0 0 0 0 0 0 1.2366 0.7843 0.0230 N 0 0 0 0 0 0 2.3436 0.8622 -0.8473 C 0 0 0 0 0 0 3.5993 1.2806 -0.3581 C 0 0 0 0 0 0 4.7062 1.3463 -1.2265 C 0 0 0 0 0 0 4.5604 0.9936 -2.5825 C 0 0 0 0 0 0 3.3073 0.5756 -3.0719 C 0 0 0 0 0 0 2.1986 0.5092 -2.2058 C 0 0 0 0 0 0 1.0707 -1.7129 0.1191 C 0 0 0 0 0 0 1.2664 -2.7674 1.1851 C 0 0 0 0 0 0 2.4597 -2.2165 0.4472 C 0 0 0 0 0 0 2.1164 4.3729 2.8814 H 0 0 0 0 0 0 0.6913 4.3814 3.9150 H 0 0 0 0 0 0 1.2124 2.8858 3.1670 H 0 0 0 0 0 0 0.3435 5.5979 -0.3004 H 0 0 0 0 0 0 1.0004 7.2232 -1.8798 H 0 0 0 0 0 0 0.7286 9.5283 -2.7803 H 0 0 0 0 0 0 -1.5712 10.6329 0.6842 H 0 0 0 0 0 0 -1.3258 8.3558 1.6023 H 0 0 0 0 0 0 1.1467 12.7018 -0.6384 H 0 0 0 0 0 0 1.0372 13.3338 -2.1824 H 0 0 0 0 0 0 3.7166 1.5518 0.6815 H 0 0 0 0 0 0 5.6675 1.6679 -0.8522 H 0 0 0 0 0 0 5.4106 1.0452 -3.2483 H 0 0 0 0 0 0 3.1965 0.3071 -4.1127 H 0 0 0 0 0 0 1.2391 0.1901 -2.5872 H 0 0 0 0 0 0 0.6199 -2.0193 -0.8225 H 0 0 0 0 0 0 1.1270 -2.4633 2.2211 H 0 0 0 0 0 0 0.9474 -3.7806 0.9502 H 0 0 0 0 0 0 2.9443 -2.8590 -0.2849 H 0 0 0 0 0 0 3.1234 -1.5502 0.9951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03522926 > 2_S_17_4_1_3 > -8.70277 > 8.99147e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03522926-1287 $$$$ ZINC03522927 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.3428 -4.7398 -2.2001 C 0 0 0 0 0 0 3.0803 -4.3326 -1.4176 C 0 0 2 0 0 0 2.2284 -4.8619 -1.8462 H 0 0 0 0 0 0 2.7575 -2.8415 -1.6099 C 0 0 0 0 0 0 2.8089 -2.3530 -2.7369 O 0 0 0 0 0 0 2.4111 -2.1556 -0.5066 N 0 0 0 0 0 0 2.0508 -0.7900 -0.3564 C 0 0 0 0 0 0 2.3685 0.2143 -1.3054 C 0 0 0 0 0 0 1.9917 1.5532 -1.0775 C 0 0 0 0 0 0 1.3040 1.8927 0.1022 C 0 0 0 0 0 0 0.9901 0.9073 1.0553 C 0 0 0 0 0 0 1.3689 -0.4306 0.8276 C 0 0 0 0 0 0 0.8022 3.5850 0.4027 S 0 0 0 0 0 0 1.1880 3.9751 1.7646 O 0 0 0 0 0 0 1.1655 4.4036 -0.7611 O 0 0 0 0 0 0 -0.8928 3.4760 0.3896 N 0 0 0 0 0 0 3.2238 -4.8307 0.3364 S 0 0 0 0 0 0 2.9432 -6.5553 0.1302 C 0 0 0 0 0 0 1.8451 -7.0875 -0.4155 N 0 0 0 0 0 0 2.0395 -8.4656 -0.4077 N 0 0 0 0 0 0 3.2348 -8.6639 0.1569 C 0 0 0 0 0 0 3.8193 -7.5037 0.4898 N 0 0 0 0 0 0 5.0924 -7.3210 1.0665 C 0 0 0 0 0 0 6.2522 -7.5252 0.2895 C 0 0 0 0 0 0 7.5248 -7.3488 0.8666 C 0 0 0 0 0 0 7.6395 -6.9695 2.2184 C 0 0 0 0 0 0 6.4817 -6.7654 2.9946 C 0 0 0 0 0 0 5.2078 -6.9408 2.4202 C 0 0 0 0 0 0 3.8696 -10.0032 0.3548 C 0 0 0 0 0 0 3.1023 -11.1359 0.9987 C 0 0 0 0 0 0 4.2504 -10.4938 1.7348 C 0 0 0 0 0 0 4.2645 -4.4663 -3.2534 H 0 0 0 0 0 0 5.2308 -4.2517 -1.7972 H 0 0 0 0 0 0 4.5045 -5.8166 -2.1614 H 0 0 0 0 0 0 2.3769 -2.7282 0.3252 H 0 0 0 0 0 0 2.9080 -0.0153 -2.2123 H 0 0 0 0 0 0 2.2321 2.3189 -1.8008 H 0 0 0 0 0 0 0.4627 1.1908 1.9548 H 0 0 0 0 0 0 1.1236 -1.1778 1.5687 H 0 0 0 0 0 0 -1.2015 3.3589 -0.5727 H 0 0 0 0 0 0 -1.2658 4.3378 0.7812 H 0 0 0 0 0 0 6.1701 -7.8130 -0.7489 H 0 0 0 0 0 0 8.4138 -7.5023 0.2718 H 0 0 0 0 0 0 8.6167 -6.8327 2.6601 H 0 0 0 0 0 0 6.5709 -6.4724 4.0310 H 0 0 0 0 0 0 4.3225 -6.7820 3.0194 H 0 0 0 0 0 0 4.5280 -10.2431 -0.4776 H 0 0 0 0 0 0 2.0937 -10.9218 1.3481 H 0 0 0 0 0 0 3.2532 -12.1348 0.5948 H 0 0 0 0 0 0 5.1745 -11.0606 1.8265 H 0 0 0 0 0 0 4.0075 -9.8570 2.5834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03522927 > 2_R_17_4_1_3 > -8.50749 > 6.04801e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03522927-1288 $$$$ ZINC03526082 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.0901 0.0812 0.1730 C 0 0 0 0 0 0 1.9992 0.2164 1.0687 O 0 0 0 0 0 0 1.0121 1.1146 0.5971 C 0 0 0 0 0 0 -0.1035 1.1930 1.6476 C 0 0 0 0 0 0 -1.2139 2.0249 1.2071 N 0 0 0 0 0 0 -2.4441 1.6608 0.7775 C 0 0 0 0 0 0 -3.2186 2.7108 0.4858 N 0 0 0 0 0 0 -2.4584 3.8279 0.7340 N 0 0 0 0 0 0 -1.2849 3.3699 1.1667 C 0 0 0 0 0 0 0.0644 4.3965 1.6584 S 0 0 0 0 0 0 -0.6776 6.0359 1.3341 C 0 0 0 0 0 0 0.2342 7.2263 1.6350 C 0 0 0 0 0 0 -0.2018 8.3632 1.4731 O 0 0 0 0 0 0 1.4719 6.9406 2.0765 N 0 0 0 0 0 0 2.5363 7.8098 2.4374 C 0 0 0 0 0 0 2.6071 9.1694 2.0504 C 0 0 0 0 0 0 3.7055 9.9634 2.4349 C 0 0 0 0 0 0 4.7491 9.4147 3.2143 C 0 0 0 0 0 0 4.6903 8.0526 3.5751 C 0 0 0 0 0 0 3.5930 7.2574 3.1913 C 0 0 0 0 0 0 5.9312 10.2437 3.6228 C 0 0 0 0 0 0 7.0466 9.7601 3.7731 O 0 0 0 0 0 0 5.6860 11.5203 3.8867 N 0 0 0 0 0 0 -2.9334 0.2898 0.6545 C 0 0 0 0 0 0 -2.2257 -0.6730 -0.0982 C 0 0 0 0 0 0 -2.7090 -1.9926 -0.1981 C 0 0 0 0 0 0 -3.9057 -2.3554 0.4495 C 0 0 0 0 0 0 -4.6216 -1.3975 1.1930 C 0 0 0 0 0 0 -4.1371 -0.0784 1.2930 C 0 0 0 0 0 0 2.7630 -0.3031 -0.7941 H 0 0 0 0 0 0 3.5956 1.0354 0.0180 H 0 0 0 0 0 0 3.8168 -0.6199 0.5839 H 0 0 0 0 0 0 0.6195 0.7665 -0.3588 H 0 0 0 0 0 0 1.4531 2.0981 0.4294 H 0 0 0 0 0 0 -0.4719 0.1947 1.8835 H 0 0 0 0 0 0 0.2875 1.5982 2.5813 H 0 0 0 0 0 0 -0.9755 6.0951 0.2867 H 0 0 0 0 0 0 -1.5847 6.1439 1.9300 H 0 0 0 0 0 0 1.6370 5.9529 2.2056 H 0 0 0 0 0 0 1.8365 9.6237 1.4457 H 0 0 0 0 0 0 3.7430 10.9924 2.1100 H 0 0 0 0 0 0 5.4943 7.6169 4.1520 H 0 0 0 0 0 0 3.5728 6.2185 3.4867 H 0 0 0 0 0 0 4.7457 11.8711 3.8197 H 0 0 0 0 0 0 6.4535 12.0942 4.1940 H 0 0 0 0 0 0 -1.3149 -0.4023 -0.6093 H 0 0 0 0 0 0 -2.1644 -2.7261 -0.7753 H 0 0 0 0 0 0 -4.2783 -3.3669 0.3709 H 0 0 0 0 0 0 -5.5440 -1.6725 1.6842 H 0 0 0 0 0 0 -4.6905 0.6577 1.8594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03526082 > -28.1867 > 0.000111623 > 1 > ZINC03526082-1289 $$$$ ZINC03528566 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.4692 9.8833 -5.4218 C 0 0 0 0 0 0 -4.2758 9.1203 -5.4693 O 0 0 0 0 0 0 -4.5040 7.7667 -5.8154 C 0 0 0 0 0 0 -3.2046 6.9611 -5.6470 C 0 0 0 0 0 0 -2.8133 6.8275 -4.2284 N 0 0 0 0 0 0 -3.3758 5.7432 -3.5325 C 0 0 0 0 0 0 -2.9126 4.4676 -3.6990 C 0 0 0 0 0 0 -3.4861 3.3914 -3.0144 N 0 0 0 0 0 0 -4.5748 3.6115 -2.1344 C 0 0 0 0 0 0 -5.1255 2.7183 -1.4942 O 0 0 0 0 0 0 -5.0217 4.9115 -1.9852 N 0 0 0 0 0 0 -5.7916 5.0625 -1.3544 H 0 0 0 0 0 0 -4.5008 6.0227 -2.6278 C 0 0 0 0 0 0 -5.0178 7.1211 -2.4279 O 0 0 0 0 0 0 -3.1240 2.0002 -3.2084 C 0 0 0 0 0 0 -4.1205 1.1868 -4.0233 C 0 0 0 0 0 0 -4.6129 -0.0377 -3.5258 C 0 0 0 0 0 0 -5.5318 -0.7911 -4.2822 C 0 0 0 0 0 0 -5.9596 -0.3248 -5.5403 C 0 0 0 0 0 0 -5.4690 0.8962 -6.0418 C 0 0 0 0 0 0 -4.5511 1.6502 -5.2852 C 0 0 0 0 0 0 -1.8469 4.2181 -4.5610 N 0 0 0 0 0 0 -1.9144 7.6036 -3.5639 C 0 0 0 0 0 0 -1.5164 7.2922 -2.4385 O 0 0 0 0 0 0 -1.4398 8.7944 -4.2616 C 0 0 0 0 0 0 -0.3920 9.4953 -3.7821 C 0 0 0 0 0 0 0.1751 10.7224 -4.3682 C 0 0 0 0 0 0 -0.4333 11.4021 -5.4504 C 0 0 0 0 0 0 0.1559 12.5643 -5.9866 C 0 0 0 0 0 0 1.3589 13.0579 -5.4512 C 0 0 0 0 0 0 1.9731 12.3889 -4.3776 C 0 0 0 0 0 0 1.3838 11.2273 -3.8409 C 0 0 0 0 0 0 1.9242 14.1734 -5.9682 F 0 0 0 0 0 0 -5.2326 10.9173 -5.1704 H 0 0 0 0 0 0 -5.9816 9.8788 -6.3848 H 0 0 0 0 0 0 -6.1499 9.5015 -4.6594 H 0 0 0 0 0 0 -4.8401 7.7149 -6.8520 H 0 0 0 0 0 0 -5.2979 7.3374 -5.2022 H 0 0 0 0 0 0 -2.4059 7.3685 -6.2666 H 0 0 0 0 0 0 -3.3784 5.9658 -6.0582 H 0 0 0 0 0 0 -2.9898 1.5798 -2.2092 H 0 0 0 0 0 0 -2.1431 1.9600 -3.6752 H 0 0 0 0 0 0 -4.2969 -0.3982 -2.5574 H 0 0 0 0 0 0 -5.9112 -1.7253 -3.8945 H 0 0 0 0 0 0 -6.6657 -0.9027 -6.1188 H 0 0 0 0 0 0 -5.7975 1.2544 -7.0065 H 0 0 0 0 0 0 -4.1767 2.5856 -5.6752 H 0 0 0 0 0 0 -1.3672 3.3311 -4.5272 H 0 0 0 0 0 0 -1.2562 4.9925 -4.8311 H 0 0 0 0 0 0 -1.9248 9.1369 -5.1566 H 0 0 0 0 0 0 0.0891 9.1497 -2.8764 H 0 0 0 0 0 0 -1.3610 11.0554 -5.8788 H 0 0 0 0 0 0 -0.3144 13.0821 -6.8091 H 0 0 0 0 0 0 2.8968 12.7698 -3.9682 H 0 0 0 0 0 0 1.8690 10.7239 -3.0172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03528566 > -5.61702 > 0.000107822 > 1 > ZINC03528566-1290 $$$$ ZINC03528944 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.3224 1.1920 1.4546 C 0 0 0 0 0 0 2.7586 -0.0707 1.7210 C 0 0 0 0 0 0 1.3988 -0.3075 1.4412 C 0 0 0 0 0 0 0.5988 0.7151 0.8881 C 0 0 0 0 0 0 1.1662 1.9805 0.6285 C 0 0 0 0 0 0 2.5254 2.2180 0.9110 C 0 0 0 0 0 0 -0.8686 0.4507 0.5878 C 0 0 0 0 0 0 -1.7247 0.5685 1.7714 N 0 0 0 0 0 0 -2.1042 1.7964 2.2396 C 0 0 0 0 0 0 -1.8339 2.8450 1.6608 O 0 0 0 0 0 0 -2.8848 1.7411 3.4772 C 0 0 0 0 0 0 -3.1765 0.5702 4.0915 C 0 0 0 0 0 0 -2.6839 -0.6610 3.4977 C 0 0 0 0 0 0 -2.0039 -0.6415 2.3949 N 0 0 0 0 0 0 -2.9767 -1.9395 4.2041 C 0 0 0 0 0 0 -3.6642 -2.0153 5.2240 O 0 0 0 0 0 0 -2.3875 -2.9875 3.5970 O 0 0 0 0 0 0 -2.5176 -4.2970 4.1420 C 0 0 0 0 0 0 -1.6017 -5.2649 3.3841 C 0 0 0 0 0 0 -1.6859 -6.4696 3.6093 O 0 0 0 0 0 0 -0.7551 -4.7089 2.4975 N 0 0 0 0 0 0 0.2251 -5.3044 1.6601 C 0 0 0 0 0 0 0.7036 -6.6265 1.8224 C 0 0 0 0 0 0 1.6937 -7.1359 0.9592 C 0 0 0 0 0 0 2.2190 -6.3365 -0.0812 C 0 0 0 0 0 0 1.7585 -5.0113 -0.2253 C 0 0 0 0 0 0 0.7684 -4.5005 0.6359 C 0 0 0 0 0 0 3.2845 -6.8587 -0.9998 C 0 0 0 0 0 0 4.1318 -6.1274 -1.4972 O 0 0 0 0 0 0 3.2139 -8.1477 -1.3047 N 0 0 0 0 0 0 4.3651 1.3752 1.6706 H 0 0 0 0 0 0 3.3700 -0.8565 2.1410 H 0 0 0 0 0 0 0.9714 -1.2760 1.6535 H 0 0 0 0 0 0 0.5566 2.7761 0.2226 H 0 0 0 0 0 0 2.9548 3.1896 0.7134 H 0 0 0 0 0 0 -1.2093 1.1392 -0.1882 H 0 0 0 0 0 0 -0.9639 -0.5428 0.1470 H 0 0 0 0 0 0 -3.2342 2.6703 3.9019 H 0 0 0 0 0 0 -3.7538 0.5455 5.0045 H 0 0 0 0 0 0 -2.2392 -4.3109 5.1975 H 0 0 0 0 0 0 -3.5508 -4.6393 4.0634 H 0 0 0 0 0 0 -0.8759 -3.7117 2.4037 H 0 0 0 0 0 0 0.3380 -7.2670 2.6108 H 0 0 0 0 0 0 2.0560 -8.1408 1.1177 H 0 0 0 0 0 0 2.1702 -4.3837 -1.0039 H 0 0 0 0 0 0 0.4331 -3.4832 0.4965 H 0 0 0 0 0 0 2.4665 -8.7089 -0.9336 H 0 0 0 0 0 0 3.8977 -8.5182 -1.9437 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03528944 > 16.4273 > 7.78656e-05 > 1 > ZINC03528944-1291 $$$$ ZINC03531548 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.6019 -5.3950 3.8383 C 0 0 0 0 0 0 4.6011 -4.3178 2.7736 C 0 0 0 0 0 0 5.8008 -3.9567 2.1287 C 0 0 0 0 0 0 5.7989 -2.9540 1.1401 C 0 0 0 0 0 0 4.5977 -2.3081 0.7788 C 0 0 0 0 0 0 3.3977 -2.6614 1.4411 C 0 0 0 0 0 0 3.4014 -3.6643 2.4291 C 0 0 0 0 0 0 4.6677 -1.2869 -0.2046 N 0 0 0 0 0 0 3.7008 -0.8567 -1.0327 C 0 0 0 0 0 0 2.5879 -1.3800 -1.1179 O 0 0 0 0 0 0 4.0656 0.3474 -1.9266 C 0 0 1 0 0 0 4.5003 1.1059 -1.2742 H 0 0 0 0 0 0 5.1075 -0.0436 -2.9709 C 0 0 0 0 0 0 4.8285 -1.0449 -3.9292 C 0 0 0 0 0 0 5.7969 -1.4034 -4.8864 C 0 0 0 0 0 0 7.0486 -0.7592 -4.8974 C 0 0 0 0 0 0 7.3297 0.2468 -3.9535 C 0 0 0 0 0 0 6.3621 0.6056 -2.9949 C 0 0 0 0 0 0 2.6412 1.1356 -2.7478 S 0 0 0 0 0 0 1.7599 1.5164 -1.2759 C 0 0 0 0 0 0 2.2247 2.2728 -0.2754 N 0 0 0 0 0 0 1.2619 2.2129 0.7286 N 0 0 0 0 0 0 0.2883 1.4221 0.2597 C 0 0 0 0 0 0 0.5550 1.0110 -0.9879 N 0 0 0 0 0 0 -0.2047 0.1359 -1.7949 N 0 0 0 0 0 0 -0.9127 1.0004 1.0433 C 0 0 0 0 0 0 -0.6211 -0.2262 1.8916 C 0 0 0 0 0 0 -0.0435 -0.0794 3.1714 C 0 0 0 0 0 0 0.2452 -1.2148 3.9535 C 0 0 0 0 0 0 -0.0419 -2.5017 3.4591 C 0 0 0 0 0 0 -0.6106 -2.6518 2.1793 C 0 0 0 0 0 0 -0.8993 -1.5179 1.3966 C 0 0 0 0 0 0 -1.4429 -1.6760 0.1670 F 0 0 0 0 0 0 5.3927 -6.1232 3.6560 H 0 0 0 0 0 0 4.7618 -4.9520 4.8214 H 0 0 0 0 0 0 3.6512 -5.9288 3.8517 H 0 0 0 0 0 0 6.7279 -4.4467 2.3891 H 0 0 0 0 0 0 6.7290 -2.6934 0.6566 H 0 0 0 0 0 0 2.4642 -2.1679 1.2115 H 0 0 0 0 0 0 2.4767 -3.9247 2.9221 H 0 0 0 0 0 0 5.5728 -0.8668 -0.3447 H 0 0 0 0 0 0 3.8669 -1.5404 -3.9316 H 0 0 0 0 0 0 5.5765 -2.1702 -5.6151 H 0 0 0 0 0 0 7.7897 -1.0320 -5.6348 H 0 0 0 0 0 0 8.2870 0.7479 -3.9695 H 0 0 0 0 0 0 6.5890 1.3876 -2.2842 H 0 0 0 0 0 0 0.3838 -0.1032 -2.5823 H 0 0 0 0 0 0 -0.3274 -0.7181 -1.2647 H 0 0 0 0 0 0 -1.2194 1.8255 1.6863 H 0 0 0 0 0 0 -1.7476 0.8099 0.3684 H 0 0 0 0 0 0 0.1911 0.9054 3.5508 H 0 0 0 0 0 0 0.6913 -1.0974 4.9311 H 0 0 0 0 0 0 0.1792 -3.3732 4.0577 H 0 0 0 0 0 0 -0.8256 -3.6364 1.7914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 M END > ZINC03531548 > 11_R_19_9_13_12 > 14.9873 > 9.94062e-05 > 1 > 11_R_19_9_13_12 > 11_R_19_9_13_12 > ZINC03531548-1292 $$$$ ZINC03531549 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.2519 3.1413 -10.0502 C 0 0 0 0 0 0 5.2744 2.8415 -8.9327 C 0 0 0 0 0 0 5.0216 1.5086 -8.5524 C 0 0 0 0 0 0 4.1166 1.2262 -7.5113 C 0 0 0 0 0 0 3.4586 2.2790 -6.8311 C 0 0 0 0 0 0 3.7105 3.6110 -7.2235 C 0 0 0 0 0 0 4.6157 3.8924 -8.2646 C 0 0 0 0 0 0 2.5194 2.0793 -5.7842 N 0 0 0 0 0 0 2.3142 1.0054 -4.9980 C 0 0 0 0 0 0 2.9498 -0.0437 -5.0877 O 0 0 0 0 0 0 1.1984 1.1353 -3.9418 C 0 0 2 0 0 0 0.3004 0.7451 -4.4227 H 0 0 0 0 0 0 0.9467 2.5883 -3.5208 C 0 0 0 0 0 0 1.9578 3.3435 -2.8821 C 0 0 0 0 0 0 1.7026 4.6633 -2.4640 C 0 0 0 0 0 0 0.4330 5.2344 -2.6715 C 0 0 0 0 0 0 -0.5824 4.4847 -3.2944 C 0 0 0 0 0 0 -0.3267 3.1671 -3.7186 C 0 0 0 0 0 0 1.4732 0.1361 -2.4433 S 0 0 0 0 0 0 -0.1155 0.4017 -1.7500 C 0 0 0 0 0 0 -1.2733 0.0007 -2.2856 N 0 0 0 0 0 0 -2.2746 0.5314 -1.4756 N 0 0 0 0 0 0 -1.6461 1.2144 -0.5111 C 0 0 0 0 0 0 -0.3150 1.1282 -0.6437 N 0 0 0 0 0 0 0.6772 1.7415 0.1527 N 0 0 0 0 0 0 -2.3336 2.0143 0.5484 C 0 0 0 0 0 0 -2.6628 3.4178 0.0681 C 0 0 0 0 0 0 -3.8540 3.6565 -0.6510 C 0 0 0 0 0 0 -4.1586 4.9534 -1.1087 C 0 0 0 0 0 0 -3.2739 6.0178 -0.8484 C 0 0 0 0 0 0 -2.0827 5.7819 -0.1347 C 0 0 0 0 0 0 -1.7746 4.4853 0.3186 C 0 0 0 0 0 0 -0.6189 4.2709 0.9902 F 0 0 0 0 0 0 5.9906 4.0691 -10.5598 H 0 0 0 0 0 0 7.2611 3.2407 -9.6500 H 0 0 0 0 0 0 6.2532 2.3407 -10.7905 H 0 0 0 0 0 0 5.5187 0.6929 -9.0571 H 0 0 0 0 0 0 3.9400 0.1917 -7.2575 H 0 0 0 0 0 0 3.2164 4.4321 -6.7249 H 0 0 0 0 0 0 4.8020 4.9185 -8.5469 H 0 0 0 0 0 0 1.9661 2.8837 -5.5280 H 0 0 0 0 0 0 2.9319 2.9074 -2.7049 H 0 0 0 0 0 0 2.4791 5.2355 -1.9761 H 0 0 0 0 0 0 0.2337 6.2443 -2.3428 H 0 0 0 0 0 0 -1.5635 4.9162 -3.4358 H 0 0 0 0 0 0 -1.1238 2.5952 -4.1748 H 0 0 0 0 0 0 1.5665 1.5209 -0.2755 H 0 0 0 0 0 0 0.5465 2.7420 0.0725 H 0 0 0 0 0 0 -3.2522 1.5010 0.8331 H 0 0 0 0 0 0 -1.7140 2.0523 1.4447 H 0 0 0 0 0 0 -4.5324 2.8414 -0.8619 H 0 0 0 0 0 0 -5.0713 5.1303 -1.6603 H 0 0 0 0 0 0 -3.5073 7.0134 -1.1971 H 0 0 0 0 0 0 -1.3985 6.5932 0.0642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 M END > ZINC03531549 > 11_S_19_9_13_12 > 18.8297 > 0.000107487 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03531549-1293 $$$$ ZINC03533294 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.0378 -7.1292 -0.8357 C 0 0 0 0 0 0 -2.3043 -6.1526 0.1601 O 0 0 0 0 0 0 -2.0370 -4.8341 -0.1348 C 0 0 0 0 0 0 -2.3403 -3.8844 0.8602 C 0 0 0 0 0 0 -2.1006 -2.5130 0.6476 C 0 0 0 0 0 0 -1.5456 -2.0657 -0.5708 C 0 0 0 0 0 0 -1.2449 -3.0133 -1.5726 C 0 0 0 0 0 0 -1.4858 -4.3852 -1.3602 C 0 0 0 0 0 0 -1.2781 -0.6461 -0.8136 C 0 0 0 0 0 0 -1.4478 -0.0648 -2.0103 N 0 0 0 0 0 0 -1.0803 1.2684 -1.8698 N 0 0 0 0 0 0 -0.6939 1.4091 -0.6012 C 0 0 0 0 0 0 -0.8082 0.2557 0.0697 N 0 0 0 0 0 0 -0.4435 0.0475 1.4219 N 0 0 0 0 0 0 -0.0669 2.8742 0.1523 S 0 0 0 0 0 0 -0.0632 3.9884 -1.2905 C 0 0 0 0 0 0 0.9377 5.1273 -1.1407 C 0 0 0 0 0 0 0.5610 6.2918 -1.2482 O 0 0 0 0 0 0 2.1975 4.7423 -0.8798 N 0 0 0 0 0 0 3.3976 5.4966 -0.7748 C 0 0 0 0 0 0 3.5127 6.8141 -1.2818 C 0 0 0 0 0 0 4.7342 7.5074 -1.2040 C 0 0 0 0 0 0 5.8575 6.8916 -0.6264 C 0 0 0 0 0 0 5.7569 5.5815 -0.1248 C 0 0 0 0 0 0 4.5366 4.8739 -0.1938 C 0 0 0 0 0 0 4.4821 3.4653 0.4020 C 0 0 0 0 0 0 3.9810 2.3693 -0.5325 C 0 0 0 0 0 0 3.1831 1.3245 -0.0181 C 0 0 0 0 0 0 2.6863 0.3221 -0.8739 C 0 0 0 0 0 0 2.9802 0.3613 -2.2496 C 0 0 0 0 0 0 3.7873 1.3926 -2.7662 C 0 0 0 0 0 0 4.2933 2.3893 -1.9098 C 0 0 0 0 0 0 -2.6234 -6.9488 -1.7382 H 0 0 0 0 0 0 -0.9778 -7.1587 -1.0915 H 0 0 0 0 0 0 -2.3123 -8.1136 -0.4567 H 0 0 0 0 0 0 -2.7665 -4.2149 1.7963 H 0 0 0 0 0 0 -2.3546 -1.8064 1.4238 H 0 0 0 0 0 0 -0.8276 -2.6845 -2.5139 H 0 0 0 0 0 0 -1.2402 -5.0721 -2.1554 H 0 0 0 0 0 0 0.4821 -0.3555 1.4212 H 0 0 0 0 0 0 -0.3719 0.9642 1.8441 H 0 0 0 0 0 0 0.2172 3.4476 -2.1943 H 0 0 0 0 0 0 -1.0672 4.3827 -1.4501 H 0 0 0 0 0 0 2.3109 3.7461 -0.7526 H 0 0 0 0 0 0 2.6770 7.3130 -1.7489 H 0 0 0 0 0 0 4.8068 8.5123 -1.5938 H 0 0 0 0 0 0 6.7955 7.4248 -0.5676 H 0 0 0 0 0 0 6.6286 5.1239 0.3201 H 0 0 0 0 0 0 5.4708 3.1717 0.7561 H 0 0 0 0 0 0 3.8452 3.5083 1.2865 H 0 0 0 0 0 0 2.9446 1.2904 1.0354 H 0 0 0 0 0 0 2.0768 -0.4780 -0.4802 H 0 0 0 0 0 0 2.5912 -0.4019 -2.9088 H 0 0 0 0 0 0 4.0184 1.4200 -3.8216 H 0 0 0 0 0 0 4.9085 3.1788 -2.3193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03533294 > 23.4378 > 9.27262e-05 > 1 > ZINC03533294-1294 $$$$ ZINC03533358 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.3653 1.2140 0.2889 C 0 0 0 0 0 0 -1.3654 1.9885 1.1590 C 0 0 1 0 0 0 -2.3133 2.0275 0.6193 H 0 0 0 0 0 0 -1.6440 1.2518 2.4944 C 0 0 0 0 0 0 -2.6856 1.9705 3.3766 C 0 0 0 0 0 0 -2.4716 3.4452 3.3586 C 0 0 0 0 0 0 -1.6852 4.1241 2.4714 C 0 0 0 0 0 0 -1.7794 5.5163 2.8138 C 0 0 0 0 0 0 -1.2180 6.7082 2.3026 C 0 0 0 0 0 0 -1.5107 7.9726 2.8666 C 0 0 0 0 0 0 -2.3862 8.0465 3.9782 C 0 0 0 0 0 0 -2.9621 6.8763 4.5102 C 0 0 0 0 0 0 -2.6585 5.6326 3.9312 C 0 0 0 0 0 0 -3.0611 4.3449 4.2282 N 0 0 0 0 0 0 -3.6888 4.0752 4.9694 H 0 0 0 0 0 0 -0.8812 9.1869 2.2721 C 0 0 0 0 0 0 -0.0380 9.1487 1.3764 O 0 0 0 0 0 0 -1.3474 10.3270 2.8037 O 0 0 0 0 0 0 -0.8315 11.5760 2.3516 C 0 0 0 0 0 0 -1.6116 12.7245 2.9961 C 0 0 0 0 0 0 -1.1487 13.8618 2.9560 O 0 0 0 0 0 0 -2.7948 12.4046 3.5518 N 0 0 0 0 0 0 -3.7432 13.2283 4.2145 C 0 0 0 0 0 0 -5.0509 12.7143 4.3627 C 0 0 0 0 0 0 -6.0428 13.4665 5.0229 C 0 0 0 0 0 0 -5.7248 14.7321 5.5476 C 0 0 0 0 0 0 -4.4243 15.2537 5.4177 C 0 0 0 0 0 0 -3.4332 14.5017 4.7553 C 0 0 0 0 0 0 -7.0016 15.6766 6.3743 S 0 0 0 0 0 0 -7.7328 14.8037 7.3012 O 0 0 0 0 0 0 -6.4366 16.9591 6.8125 O 0 0 0 0 0 0 -8.0697 16.0427 5.1055 N 0 0 0 0 0 0 -0.9049 3.4520 1.3820 C 0 0 0 0 0 0 -0.7236 0.2059 0.0784 H 0 0 0 0 0 0 0.6047 1.1265 0.7796 H 0 0 0 0 0 0 -0.2096 1.7129 -0.6681 H 0 0 0 0 0 0 -1.9590 0.2232 2.3157 H 0 0 0 0 0 0 -0.7068 1.1910 3.0495 H 0 0 0 0 0 0 -3.6861 1.7543 3.0003 H 0 0 0 0 0 0 -2.6430 1.5866 4.3962 H 0 0 0 0 0 0 -0.5482 6.6399 1.4576 H 0 0 0 0 0 0 -2.6177 8.9954 4.4399 H 0 0 0 0 0 0 -3.6262 6.9340 5.3591 H 0 0 0 0 0 0 0.2246 11.6659 2.6121 H 0 0 0 0 0 0 -0.9178 11.6657 1.2670 H 0 0 0 0 0 0 -3.0380 11.4314 3.4411 H 0 0 0 0 0 0 -5.3091 11.7427 3.9666 H 0 0 0 0 0 0 -7.0474 13.0849 5.1362 H 0 0 0 0 0 0 -4.1893 16.2244 5.8298 H 0 0 0 0 0 0 -2.4403 14.9206 4.6833 H 0 0 0 0 0 0 -7.6517 16.7713 4.5314 H 0 0 0 0 0 0 -8.9425 16.3688 5.5144 H 0 0 0 0 0 0 0.1522 3.4654 1.6501 H 0 0 0 0 0 0 -0.9879 4.0146 0.4514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03533358 > 2_S_33_4_1_3 > -27.3836 > 0.000109981 > 1 > 2_S_33_4_1_3 > 2_S_33_4_1_3 > ZINC03533358-1295 $$$$ ZINC03533359 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.7633 3.0997 -2.1282 C 0 0 0 0 0 0 -1.5168 2.4876 -0.7419 C 0 0 2 0 0 0 -0.4386 2.4739 -0.5728 H 0 0 0 0 0 0 -1.9953 1.0141 -0.6797 C 0 0 0 0 0 0 -1.7169 0.3442 0.6816 C 0 0 0 0 0 0 -2.0075 1.2798 1.8046 C 0 0 0 0 0 0 -2.1945 2.6282 1.6884 C 0 0 0 0 0 0 -2.4320 3.1301 3.0135 C 0 0 0 0 0 0 -2.6940 4.4052 3.5638 C 0 0 0 0 0 0 -2.8913 4.5922 4.9525 C 0 0 0 0 0 0 -2.8180 3.4721 5.8171 C 0 0 0 0 0 0 -2.5583 2.1883 5.2989 C 0 0 0 0 0 0 -2.3698 2.0271 3.9159 C 0 0 0 0 0 0 -2.1038 0.9182 3.1362 N 0 0 0 0 0 0 -1.9902 -0.0271 3.4675 H 0 0 0 0 0 0 -3.1653 5.9677 5.4598 C 0 0 0 0 0 0 -3.1309 6.9746 4.7529 O 0 0 0 0 0 0 -3.4735 5.9882 6.7653 O 0 0 0 0 0 0 -3.7464 7.2325 7.4037 C 0 0 0 0 0 0 -4.2081 6.9881 8.8426 C 0 0 0 0 0 0 -4.2215 7.9257 9.6364 O 0 0 0 0 0 0 -4.6043 5.7364 9.1378 N 0 0 0 0 0 0 -5.0834 5.1964 10.3609 C 0 0 0 0 0 0 -5.7761 3.9668 10.2949 C 0 0 0 0 0 0 -6.2679 3.3608 11.4680 C 0 0 0 0 0 0 -6.0572 3.9790 12.7136 C 0 0 0 0 0 0 -5.3600 5.1985 12.7976 C 0 0 0 0 0 0 -4.8701 5.8052 11.6235 C 0 0 0 0 0 0 -6.6986 3.1982 14.1916 S 0 0 0 0 0 0 -6.3781 1.7655 14.1662 O 0 0 0 0 0 0 -6.3732 4.0366 15.3524 O 0 0 0 0 0 0 -8.3785 3.3251 13.9767 N 0 0 0 0 0 0 -2.1448 3.3558 0.3786 C 0 0 0 0 0 0 -2.8271 3.1302 -2.3663 H 0 0 0 0 0 0 -1.3820 4.1200 -2.1796 H 0 0 0 0 0 0 -1.2643 2.5238 -2.9080 H 0 0 0 0 0 0 -1.5480 0.4234 -1.4797 H 0 0 0 0 0 0 -3.0718 1.0000 -0.8563 H 0 0 0 0 0 0 -2.3047 -0.5691 0.7780 H 0 0 0 0 0 0 -0.6679 0.0500 0.7297 H 0 0 0 0 0 0 -2.7429 5.2532 2.8961 H 0 0 0 0 0 0 -2.9494 3.5850 6.8835 H 0 0 0 0 0 0 -2.4989 1.3367 5.9593 H 0 0 0 0 0 0 -2.8517 7.8576 7.4128 H 0 0 0 0 0 0 -4.5313 7.7789 6.8773 H 0 0 0 0 0 0 -4.5770 5.1115 8.3458 H 0 0 0 0 0 0 -5.9437 3.4792 9.3452 H 0 0 0 0 0 0 -6.8041 2.4235 11.4275 H 0 0 0 0 0 0 -5.1984 5.6617 13.7602 H 0 0 0 0 0 0 -4.3262 6.7333 11.7196 H 0 0 0 0 0 0 -8.6546 4.2890 14.1495 H 0 0 0 0 0 0 -8.8281 2.7013 14.6431 H 0 0 0 0 0 0 -1.5895 4.2887 0.4823 H 0 0 0 0 0 0 -3.1599 3.6377 0.0966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03533359 > 2_R_33_4_1_3 > -27.3868 > 0.000110958 > 1 > 2_R_33_4_1_3 > 2_R_33_4_1_3 > ZINC03533359-1296 $$$$ ZINC03533643 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5185 1.2424 1.4623 C 0 0 0 0 0 0 -1.6606 -0.0494 0.6736 C 0 0 0 0 0 0 -2.1225 -1.2095 1.3307 C 0 0 0 0 0 0 -2.2675 -2.4178 0.6247 C 0 0 0 0 0 0 -1.9469 -2.4730 -0.7435 C 0 0 0 0 0 0 -1.4845 -1.3211 -1.4068 C 0 0 0 0 0 0 -1.3459 -0.0982 -0.7074 C 0 0 0 0 0 0 -0.8619 1.0883 -1.3201 N 0 0 0 0 0 0 -0.8774 1.4631 -2.6122 C 0 0 0 0 0 0 -1.2820 0.7633 -3.5389 O 0 0 0 0 0 0 -0.3199 2.8568 -2.9187 C 0 0 0 0 0 0 -0.9470 3.8551 -1.9951 C 0 0 0 0 0 0 -0.4682 4.1411 -0.7772 N 0 0 0 0 0 0 -1.2328 5.1017 -0.1077 C 0 0 0 0 0 0 -2.3112 5.5334 -0.8377 C 0 0 0 0 0 0 -2.4029 4.7580 -2.3948 S 0 0 0 0 0 0 -0.8392 5.5591 1.2629 C 0 0 0 0 0 0 -0.5872 6.9515 1.2748 O 0 0 0 0 0 0 -0.2652 7.5451 2.4316 C 0 0 0 0 0 0 -0.1872 6.9428 3.5035 O 0 0 0 0 0 0 -0.0204 9.0094 2.2853 C 0 0 0 0 0 0 -0.0813 9.6585 1.0292 C 0 0 0 0 0 0 0.1542 11.0435 0.9268 C 0 0 0 0 0 0 0.4471 11.8118 2.0733 C 0 0 0 0 0 0 0.5190 11.1629 3.3292 C 0 0 0 0 0 0 0.2848 9.7776 3.4304 C 0 0 0 0 0 0 0.6876 13.2013 1.8812 N 0 0 0 0 0 0 0.7035 14.1833 2.7930 C 0 0 0 0 0 0 0.4785 14.0716 3.9874 O 0 0 0 0 0 0 0.9853 15.3681 2.2806 N 0 0 0 0 0 0 -2.1200 2.0325 1.0113 H 0 0 0 0 0 0 -1.8506 1.1180 2.4932 H 0 0 0 0 0 0 -0.4772 1.5652 1.4824 H 0 0 0 0 0 0 -2.3697 -1.1805 2.3820 H 0 0 0 0 0 0 -2.6222 -3.3029 1.1328 H 0 0 0 0 0 0 -2.0522 -3.4002 -1.2877 H 0 0 0 0 0 0 -1.2341 -1.4000 -2.4542 H 0 0 0 0 0 0 -0.5629 1.8157 -0.6853 H 0 0 0 0 0 0 0.7629 2.8617 -2.7945 H 0 0 0 0 0 0 -0.5383 3.1290 -3.9516 H 0 0 0 0 0 0 -3.0502 6.2687 -0.5551 H 0 0 0 0 0 0 -1.6323 5.3263 1.9750 H 0 0 0 0 0 0 0.0533 5.0295 1.6001 H 0 0 0 0 0 0 -0.3065 9.1035 0.1299 H 0 0 0 0 0 0 0.1008 11.5104 -0.0457 H 0 0 0 0 0 0 0.7584 11.7045 4.2325 H 0 0 0 0 0 0 0.3427 9.3063 4.4018 H 0 0 0 0 0 0 0.8250 13.4727 0.9250 H 0 0 0 0 0 0 1.1886 15.5232 1.3108 H 0 0 0 0 0 0 0.9983 16.1246 2.9466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03533643 > -45.3799 > 9.67861e-05 > 1 > ZINC03533643-1297 $$$$ ZINC03534520 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.3093 14.0093 1.4418 C 0 0 0 0 0 0 -10.4101 13.1586 0.3240 C 0 0 0 0 0 0 -9.8397 11.8712 0.3645 C 0 0 0 0 0 0 -9.1595 11.4303 1.5207 C 0 0 0 0 0 0 -9.0707 12.2835 2.6413 C 0 0 0 0 0 0 -9.6423 13.5706 2.6020 C 0 0 0 0 0 0 -8.5521 10.1036 1.5737 C 0 0 0 0 0 0 -8.8299 9.2382 2.5545 N 0 0 0 0 0 0 -8.0863 8.1125 2.2919 N 0 0 0 0 0 0 -7.4082 8.3869 1.1784 C 0 0 0 0 0 0 -7.6495 9.6192 0.6919 N 0 0 0 0 0 0 -7.0752 10.2614 -0.4791 C 0 0 0 0 0 0 -7.8427 9.9683 -1.7271 C 0 0 0 0 0 0 -8.3714 8.8302 -2.2724 C 0 0 0 0 0 0 -9.0062 9.2223 -3.4832 C 0 0 0 0 0 0 -8.8171 10.5707 -3.5884 C 0 0 0 0 0 0 -8.1099 11.0394 -2.5249 O 0 0 0 0 0 0 -6.2811 7.2714 0.4030 S 0 0 0 0 0 0 -6.7206 5.7439 1.3054 C 0 0 0 0 0 0 -5.9963 4.4875 0.8222 C 0 0 0 0 0 0 -6.4327 3.3867 1.1475 O 0 0 0 0 0 0 -4.9133 4.6793 0.0487 N 0 0 0 0 0 0 -4.0409 3.7264 -0.5418 C 0 0 0 0 0 0 -3.8928 2.4019 -0.0664 C 0 0 0 0 0 0 -2.9883 1.5203 -0.6901 C 0 0 0 0 0 0 -2.2237 1.9402 -1.7983 C 0 0 0 0 0 0 -2.3531 3.2706 -2.2571 C 0 0 0 0 0 0 -3.2542 4.1550 -1.6318 C 0 0 0 0 0 0 -1.2581 0.9886 -2.4407 C 0 0 0 0 0 0 -0.6696 0.1243 -1.8034 O 0 0 0 0 0 0 -1.1291 1.0894 -3.7571 N 0 0 0 0 0 0 -10.7501 14.9956 1.4122 H 0 0 0 0 0 0 -10.9296 13.4909 -0.5634 H 0 0 0 0 0 0 -9.9351 11.2206 -0.4925 H 0 0 0 0 0 0 -8.5642 11.9451 3.5344 H 0 0 0 0 0 0 -9.5719 14.2192 3.4634 H 0 0 0 0 0 0 -7.0337 11.3370 -0.3041 H 0 0 0 0 0 0 -6.0411 9.9372 -0.5937 H 0 0 0 0 0 0 -8.3130 7.8364 -1.8519 H 0 0 0 0 0 0 -9.5350 8.5973 -4.1885 H 0 0 0 0 0 0 -9.1044 11.3152 -4.3175 H 0 0 0 0 0 0 -7.7943 5.5732 1.2161 H 0 0 0 0 0 0 -6.5061 5.8742 2.3666 H 0 0 0 0 0 0 -4.7463 5.6472 -0.1832 H 0 0 0 0 0 0 -4.4538 2.0420 0.7834 H 0 0 0 0 0 0 -2.8798 0.5124 -0.3141 H 0 0 0 0 0 0 -1.7513 3.6271 -3.0799 H 0 0 0 0 0 0 -3.3352 5.1678 -1.9990 H 0 0 0 0 0 0 -0.5148 0.4392 -4.2186 H 0 0 0 0 0 0 -1.6835 1.7580 -4.2631 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03534520 > -32.1939 > 0.000121228 > 1 > ZINC03534520-1298 $$$$ ZINC03538137 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.9502 -3.0817 -3.6052 C 0 0 0 0 0 0 -4.2463 -2.0638 -2.5189 C 0 0 0 0 0 0 -3.1930 -1.3189 -1.9475 C 0 0 0 0 0 0 -3.4388 -0.3670 -0.9373 C 0 0 0 0 0 0 -4.7706 -0.1647 -0.4974 C 0 0 0 0 0 0 -5.8250 -0.9057 -1.0647 C 0 0 0 0 0 0 -5.5693 -1.8535 -2.0725 C 0 0 0 0 0 0 -6.8873 -2.7442 -2.7453 Cl 0 0 0 0 0 0 -2.3465 0.3098 -0.4420 O 0 0 0 0 0 0 -2.5647 1.2797 0.5805 C 0 0 0 0 0 0 -1.2356 1.8645 0.9405 C 0 0 0 0 0 0 -0.0967 1.4771 0.3510 N 0 0 0 0 0 0 0.0103 0.7825 -0.3695 H 0 0 0 0 0 0 0.8338 2.2261 0.9470 C 0 0 0 0 0 0 0.3201 3.0479 1.8663 N 0 0 0 0 0 0 -1.0436 2.8100 1.8627 N 0 0 0 0 0 0 2.5301 2.0879 0.5107 S 0 0 0 0 0 0 3.2226 3.2986 1.6926 C 0 0 0 0 0 0 4.7406 3.4694 1.6240 C 0 0 0 0 0 0 5.3032 4.1391 2.4867 O 0 0 0 0 0 0 5.3697 2.8545 0.6072 N 0 0 0 0 0 0 6.7511 2.8221 0.2770 C 0 0 0 0 0 0 7.6925 3.7687 0.7470 C 0 0 0 0 0 0 9.0447 3.6804 0.3617 C 0 0 0 0 0 0 9.4798 2.6447 -0.4960 C 0 0 0 0 0 0 8.5347 1.7197 -0.9861 C 0 0 0 0 0 0 7.1824 1.8068 -0.6022 C 0 0 0 0 0 0 10.9143 2.5424 -0.9242 C 0 0 0 0 0 0 11.2392 2.0854 -2.0133 O 0 0 0 0 0 0 11.8195 2.9051 -0.0250 N 0 0 0 0 0 0 -4.2686 -4.0757 -3.2895 H 0 0 0 0 0 0 -4.4852 -2.8254 -4.5202 H 0 0 0 0 0 0 -2.8860 -3.1253 -3.8369 H 0 0 0 0 0 0 -2.1792 -1.4759 -2.2855 H 0 0 0 0 0 0 -5.0164 0.5505 0.2724 H 0 0 0 0 0 0 -6.8384 -0.7480 -0.7261 H 0 0 0 0 0 0 -3.0019 0.8237 1.4701 H 0 0 0 0 0 0 -3.2193 2.0800 0.2320 H 0 0 0 0 0 0 2.7641 4.2729 1.5200 H 0 0 0 0 0 0 2.9584 2.9983 2.7073 H 0 0 0 0 0 0 4.7573 2.2930 0.0336 H 0 0 0 0 0 0 7.3976 4.5810 1.3944 H 0 0 0 0 0 0 9.7378 4.4268 0.7203 H 0 0 0 0 0 0 8.8526 0.9371 -1.6611 H 0 0 0 0 0 0 6.4819 1.0813 -0.9893 H 0 0 0 0 0 0 11.5219 3.2121 0.8853 H 0 0 0 0 0 0 12.7911 2.8177 -0.2721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03538137 > -47.1352 > 0.000138939 > 1 > ZINC03538137-1299 $$$$ ZINC03538149 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.4690 -7.9097 -1.4344 C 0 0 0 0 0 0 0.5370 -6.9196 -0.4187 O 0 0 0 0 0 0 0.4955 -5.5962 -0.7977 C 0 0 0 0 0 0 0.5390 -4.6366 0.2324 C 0 0 0 0 0 0 0.5017 -3.2595 -0.0605 C 0 0 0 0 0 0 0.4238 -2.8158 -1.3984 C 0 0 0 0 0 0 0.3748 -3.7741 -2.4334 C 0 0 0 0 0 0 0.4111 -5.1517 -2.1403 C 0 0 0 0 0 0 0.3899 -1.3891 -1.7297 C 0 0 0 0 0 0 -0.3489 -0.8887 -2.7317 N 0 0 0 0 0 0 -0.1240 0.4832 -2.7572 N 0 0 0 0 0 0 0.7453 0.7272 -1.7761 C 0 0 0 0 0 0 1.0786 -0.3979 -1.1312 N 0 0 0 0 0 0 2.0117 -0.4973 -0.0709 N 0 0 0 0 0 0 1.4129 2.2993 -1.3436 S 0 0 0 0 0 0 0.6955 3.2950 -2.6961 C 0 0 0 0 0 0 1.1121 4.7643 -2.6674 C 0 0 0 0 0 0 1.1465 5.4016 -3.7167 O 0 0 0 0 0 0 1.4130 5.2654 -1.4594 N 0 0 0 0 0 0 1.9146 6.5406 -1.0927 C 0 0 0 0 0 0 1.8565 7.6872 -1.9205 C 0 0 0 0 0 0 2.3804 8.9135 -1.4667 C 0 0 0 0 0 0 2.9583 9.0061 -0.1862 C 0 0 0 0 0 0 3.0093 7.8706 0.6443 C 0 0 0 0 0 0 2.4897 6.6404 0.1932 C 0 0 0 0 0 0 2.5264 5.5359 1.0073 O 0 0 0 0 0 0 3.7403 4.9261 1.1960 C 0 0 0 0 0 0 4.5223 4.4871 0.1044 C 0 0 0 0 0 0 5.7565 3.8467 0.3294 C 0 0 0 0 0 0 6.2121 3.6372 1.6455 C 0 0 0 0 0 0 5.4316 4.0669 2.7363 C 0 0 0 0 0 0 4.1974 4.7075 2.5106 C 0 0 0 0 0 0 -0.4625 -7.8397 -1.9979 H 0 0 0 0 0 0 1.3138 -7.8358 -2.1205 H 0 0 0 0 0 0 0.5028 -8.8980 -0.9761 H 0 0 0 0 0 0 0.5975 -4.9642 1.2601 H 0 0 0 0 0 0 0.5239 -2.5467 0.7506 H 0 0 0 0 0 0 0.3067 -3.4490 -3.4621 H 0 0 0 0 0 0 0.3711 -5.8464 -2.9650 H 0 0 0 0 0 0 2.8459 -0.9218 -0.4509 H 0 0 0 0 0 0 2.2520 0.4498 0.1919 H 0 0 0 0 0 0 0.9969 2.8675 -3.6535 H 0 0 0 0 0 0 -0.3928 3.2437 -2.6511 H 0 0 0 0 0 0 1.3881 4.5904 -0.7075 H 0 0 0 0 0 0 1.4114 7.6510 -2.9035 H 0 0 0 0 0 0 2.3354 9.7845 -2.1044 H 0 0 0 0 0 0 3.3587 9.9480 0.1602 H 0 0 0 0 0 0 3.4479 7.9398 1.6288 H 0 0 0 0 0 0 4.1802 4.6422 -0.9085 H 0 0 0 0 0 0 6.3535 3.5180 -0.5089 H 0 0 0 0 0 0 7.1598 3.1473 1.8182 H 0 0 0 0 0 0 5.7787 3.9053 3.7466 H 0 0 0 0 0 0 3.5977 5.0342 3.3476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03538149 > 19.2239 > 8.24589e-05 > 1 > ZINC03538149-1300 $$$$ ZINC03538399 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 10.8175 4.8193 0.8174 C 0 0 0 0 0 0 10.3668 3.4171 0.4616 C 0 0 0 0 0 0 8.9978 3.0917 0.3901 C 0 0 0 0 0 0 8.6271 1.7556 0.0515 C 0 0 0 0 0 0 9.6719 0.8197 -0.1989 C 0 0 0 0 0 0 11.0046 1.2744 -0.0935 C 0 0 0 0 0 0 11.3480 2.5332 0.2270 N 0 0 0 0 0 0 9.3860 -0.6372 -0.5727 C 0 0 0 0 0 0 10.5316 -1.4248 -0.8204 O 0 0 0 0 0 0 7.2044 1.3234 -0.0418 C 0 0 0 0 0 0 6.2092 2.1239 0.1090 N 0 0 0 0 0 0 4.9547 1.6199 0.0059 N 0 0 0 0 0 0 3.8388 2.3574 0.1571 C 0 0 0 0 0 0 3.8949 3.5534 0.4393 O 0 0 0 0 0 0 2.5516 1.5928 -0.0021 C 0 0 0 0 0 0 1.2343 2.2910 -0.1746 C 0 0 0 0 0 0 1.0689 3.6918 -0.3497 C 0 0 0 0 0 0 -0.2086 4.2615 -0.5084 C 0 0 0 0 0 0 -1.3511 3.4453 -0.5092 C 0 0 0 0 0 0 -1.2106 2.0548 -0.3637 C 0 0 0 0 0 0 0.0688 1.4747 -0.2063 C 0 0 0 0 0 0 0.1960 -0.0208 -0.0906 C 0 0 0 0 0 0 -0.8018 -0.7383 -0.0360 O 0 0 0 0 0 0 1.4694 -0.4950 -0.0422 N 0 0 0 0 0 0 2.6038 0.2946 0.0272 N 0 0 0 0 0 0 1.7345 -1.9384 -0.0949 C 0 0 0 0 0 0 1.2902 -2.6165 -1.3859 C 0 0 0 0 0 0 0.5656 -3.8267 -1.3384 C 0 0 0 0 0 0 0.1622 -4.4590 -2.5306 C 0 0 0 0 0 0 0.4840 -3.8869 -3.7763 C 0 0 0 0 0 0 1.2098 -2.6816 -3.8300 C 0 0 0 0 0 0 1.6134 -2.0488 -2.6383 C 0 0 0 0 0 0 8.0856 4.0820 0.6537 O 0 0 0 0 0 0 10.4415 5.0924 1.8030 H 0 0 0 0 0 0 11.9044 4.9015 0.8283 H 0 0 0 0 0 0 10.4255 5.5317 0.0919 H 0 0 0 0 0 0 11.8411 0.6149 -0.2696 H 0 0 0 0 0 0 8.8243 -1.1109 0.2338 H 0 0 0 0 0 0 8.7668 -0.6634 -1.4707 H 0 0 0 0 0 0 10.2683 -2.3054 -1.0469 H 0 0 0 0 0 0 6.9976 0.2741 -0.2481 H 0 0 0 0 0 0 4.8625 0.6330 -0.1900 H 0 0 0 0 0 0 1.9043 4.3725 -0.3755 H 0 0 0 0 0 0 -0.3090 5.3305 -0.6325 H 0 0 0 0 0 0 -2.3322 3.8824 -0.6313 H 0 0 0 0 0 0 -2.0920 1.4278 -0.3812 H 0 0 0 0 0 0 2.7966 -2.1456 0.0434 H 0 0 0 0 0 0 1.2298 -2.4083 0.7514 H 0 0 0 0 0 0 0.3058 -4.2716 -0.3886 H 0 0 0 0 0 0 -0.3991 -5.3813 -2.4893 H 0 0 0 0 0 0 0.1707 -4.3709 -4.6901 H 0 0 0 0 0 0 1.4539 -2.2416 -4.7861 H 0 0 0 0 0 0 2.1690 -1.1239 -2.6900 H 0 0 0 0 0 0 7.1799 3.7954 0.5691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03538399 > 50.8196 > 0.000112666 > 1 > ZINC03538399-1301 $$$$ ZINC03543032 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.3065 1.4483 0.1727 C 0 0 0 0 0 0 -0.1614 -0.0395 0.1290 C 0 0 0 0 0 0 -0.1158 -0.9328 1.1580 C 0 0 0 0 0 0 0.0318 -2.2411 0.6186 C 0 0 0 0 0 0 0.0807 -2.1140 -0.7508 C 0 0 0 0 0 0 -0.0443 -0.7566 -1.0563 N 0 0 0 0 0 0 -0.0581 -0.1761 -2.3971 C 0 0 0 0 0 0 1.3557 0.0260 -2.9733 C 0 0 1 0 0 0 1.8956 -0.9217 -2.9433 H 0 0 0 0 0 0 1.3187 0.5403 -4.4241 C 0 0 0 0 0 0 2.6423 0.6281 -4.9400 O 0 0 0 0 0 0 3.5465 1.2201 -4.0883 C 0 0 0 0 0 0 4.7880 1.6458 -4.5985 C 0 0 0 0 0 0 5.7271 2.2681 -3.7527 C 0 0 0 0 0 0 5.4268 2.4649 -2.3907 C 0 0 0 0 0 0 4.1909 2.0313 -1.8725 C 0 0 0 0 0 0 3.2534 1.3989 -2.7111 C 0 0 0 0 0 0 2.0604 0.9740 -2.1754 O 0 0 0 0 0 0 0.2350 -3.1702 -1.8112 C 0 0 0 0 0 0 0.1184 -3.5390 1.3434 C 0 0 0 0 0 0 0.1938 -4.6270 0.7694 O 0 0 0 0 0 0 0.1038 -3.4420 2.8663 C 0 0 0 0 0 0 0.2206 -5.0563 3.6986 S 0 0 0 0 0 0 0.1682 -4.5531 5.4003 C 0 0 0 0 0 0 0.0844 -3.2476 5.6524 N 0 0 0 0 0 0 0.0480 -2.9064 6.9413 C 0 0 0 0 0 0 0.0937 -3.8503 7.9721 C 0 0 0 0 0 0 0.1810 -5.1864 7.5667 C 0 0 0 0 0 0 0.2187 -5.5429 6.2838 N 0 0 0 0 0 0 0.2316 -6.1826 8.4515 N 0 0 0 0 0 0 -0.0356 -1.5999 7.1968 N 0 0 0 0 0 0 0.5136 1.9411 -0.3488 H 0 0 0 0 0 0 -1.2448 1.7639 -0.2831 H 0 0 0 0 0 0 -0.3024 1.8074 1.2018 H 0 0 0 0 0 0 -0.1848 -0.6682 2.2034 H 0 0 0 0 0 0 -0.6515 -0.8180 -3.0474 H 0 0 0 0 0 0 -0.5881 0.7752 -2.3756 H 0 0 0 0 0 0 0.7468 -0.1392 -5.0563 H 0 0 0 0 0 0 0.8359 1.5171 -4.4800 H 0 0 0 0 0 0 5.0152 1.4996 -5.6441 H 0 0 0 0 0 0 6.6766 2.5961 -4.1504 H 0 0 0 0 0 0 6.1457 2.9433 -1.7414 H 0 0 0 0 0 0 3.9622 2.1724 -0.8264 H 0 0 0 0 0 0 -0.6498 -3.8061 -1.8475 H 0 0 0 0 0 0 0.3960 -2.7690 -2.8088 H 0 0 0 0 0 0 1.0895 -3.8107 -1.5907 H 0 0 0 0 0 0 0.9368 -2.8168 3.1860 H 0 0 0 0 0 0 -0.8164 -2.9490 3.1781 H 0 0 0 0 0 0 0.0632 -3.5681 9.0125 H 0 0 0 0 0 0 0.2949 -7.1322 8.1168 H 0 0 0 0 0 0 0.2109 -6.0355 9.4471 H 0 0 0 0 0 0 -0.0448 -1.2301 8.1335 H 0 0 0 0 0 0 -0.0460 -0.9414 6.4338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03543032 > 8_S_18_10_7_9 > -127.21 > 0.000119001 > 1 > 8_S_18_10_7_9 > 8_S_18_10_7_9 > ZINC03543032-1302 $$$$ ZINC03543033 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.0491 7.4475 0.2222 C 0 0 0 0 0 0 -5.6039 7.8190 0.1225 C 0 0 0 0 0 0 -4.5080 7.0112 0.0528 C 0 0 0 0 0 0 -3.3459 7.8275 -0.0354 C 0 0 0 0 0 0 -3.7653 9.1381 -0.0066 C 0 0 0 0 0 0 -5.1599 9.1359 0.0809 N 0 0 0 0 0 0 -6.0315 10.3085 0.1191 C 0 0 0 0 0 0 -6.3335 10.7822 1.5535 C 0 0 2 0 0 0 -6.7670 9.9538 2.1159 H 0 0 0 0 0 0 -7.3109 11.9718 1.5749 C 0 0 0 0 0 0 -7.6365 12.3047 2.9199 O 0 0 0 0 0 0 -6.5535 12.3718 3.7662 C 0 0 0 0 0 0 -6.7024 12.9969 5.0193 C 0 0 0 0 0 0 -5.6062 13.0934 5.8988 C 0 0 0 0 0 0 -4.3558 12.5619 5.5273 C 0 0 0 0 0 0 -4.2038 11.9257 4.2798 C 0 0 0 0 0 0 -5.2991 11.8168 3.4021 C 0 0 0 0 0 0 -5.1253 11.1790 2.1966 O 0 0 0 0 0 0 -2.9603 10.4087 -0.0546 C 0 0 0 0 0 0 -1.9224 7.4038 -0.1458 C 0 0 0 0 0 0 -0.9914 8.1975 -0.2938 O 0 0 0 0 0 0 -1.6795 5.8990 -0.0707 C 0 0 0 0 0 0 0.0778 5.4393 -0.1853 S 0 0 0 0 0 0 -0.0375 3.6711 -0.0783 C 0 0 0 0 0 0 1.1182 3.0234 -0.1672 N 0 0 0 0 0 0 1.0538 1.6952 -0.0884 C 0 0 0 0 0 0 -0.1550 1.0111 0.0788 C 0 0 0 0 0 0 -1.2984 1.8123 0.1585 C 0 0 0 0 0 0 -1.2502 3.1430 0.0807 N 0 0 0 0 0 0 -2.5112 1.2808 0.3180 N 0 0 0 0 0 0 2.2158 1.0477 -0.1784 N 0 0 0 0 0 0 -7.5178 7.9096 1.0905 H 0 0 0 0 0 0 -7.5945 7.7539 -0.6704 H 0 0 0 0 0 0 -7.1642 6.3682 0.3236 H 0 0 0 0 0 0 -4.5400 5.9311 0.0596 H 0 0 0 0 0 0 -5.5898 11.1107 -0.4702 H 0 0 0 0 0 0 -6.9625 10.0652 -0.3915 H 0 0 0 0 0 0 -6.8801 12.8399 1.0736 H 0 0 0 0 0 0 -8.2323 11.7199 1.0495 H 0 0 0 0 0 0 -7.6596 13.4102 5.3007 H 0 0 0 0 0 0 -5.7246 13.5783 6.8570 H 0 0 0 0 0 0 -3.5134 12.6374 6.1996 H 0 0 0 0 0 0 -3.2482 11.5097 3.9958 H 0 0 0 0 0 0 -2.5495 10.5647 -1.0520 H 0 0 0 0 0 0 -3.5272 11.2957 0.2169 H 0 0 0 0 0 0 -2.1236 10.3586 0.6424 H 0 0 0 0 0 0 -2.2250 5.4145 -0.8797 H 0 0 0 0 0 0 -2.0835 5.5249 0.8694 H 0 0 0 0 0 0 -0.2006 -0.0646 0.1414 H 0 0 0 0 0 0 -2.6587 0.2903 0.4248 H 0 0 0 0 0 0 -3.3136 1.8848 0.4027 H 0 0 0 0 0 0 2.2914 0.0448 -0.1364 H 0 0 0 0 0 0 3.0645 1.5794 -0.3010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03543033 > 8_R_18_10_7_9 > -126.907 > 5.51751e-05 > 1 > 8_R_18_10_7_9 > 8_R_18_10_7_9 > ZINC03543033-1303 $$$$ ZINC03544167 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.4991 0.4901 1.2050 C 0 0 0 0 0 0 -0.4942 1.9439 1.1606 N 0 0 0 0 0 0 -1.2606 2.7871 0.4356 C 0 0 0 0 0 0 -0.9802 4.0759 0.6404 N 0 0 0 0 0 0 0.0296 4.0863 1.5748 N 0 0 0 0 0 0 0.2746 2.8044 1.8560 C 0 0 0 0 0 0 1.4812 2.2455 3.0154 S 0 0 0 0 0 0 2.0718 3.8653 3.6243 C 0 0 0 0 0 0 3.1579 3.7923 4.6984 C 0 0 0 0 0 0 3.5318 4.8313 5.2366 O 0 0 0 0 0 0 3.6318 2.5689 4.9931 N 0 0 0 0 0 0 4.6242 2.1770 5.9311 C 0 0 0 0 0 0 5.5845 3.0632 6.4747 C 0 0 0 0 0 0 6.5489 2.5952 7.3889 C 0 0 0 0 0 0 6.5687 1.2365 7.7777 C 0 0 0 0 0 0 5.6289 0.3494 7.2129 C 0 0 0 0 0 0 4.6643 0.8156 6.2986 C 0 0 0 0 0 0 7.5955 0.7198 8.7421 C 0 0 0 0 0 0 8.0198 -0.4282 8.6905 O 0 0 0 0 0 0 7.9647 1.5543 9.7047 N 0 0 0 0 0 0 -2.3201 2.3189 -0.5140 C 0 0 0 0 0 0 -3.2175 1.4953 0.2221 O 0 0 0 0 0 0 -4.2724 0.9194 -0.4487 C 0 0 0 0 0 0 -4.5471 1.1142 -1.8262 C 0 0 0 0 0 0 -5.6519 0.4787 -2.4272 C 0 0 0 0 0 0 -6.4915 -0.3537 -1.6644 C 0 0 0 0 0 0 -6.2266 -0.5505 -0.2971 C 0 0 0 0 0 0 -5.1227 0.0843 0.3041 C 0 0 0 0 0 0 -7.8414 -1.1302 -2.4042 Cl 0 0 0 0 0 0 -1.0871 0.1556 2.0599 H 0 0 0 0 0 0 0.5193 0.1133 1.3023 H 0 0 0 0 0 0 -0.9303 0.0771 0.2936 H 0 0 0 0 0 0 2.4627 4.4443 2.7869 H 0 0 0 0 0 0 1.2282 4.4238 4.0317 H 0 0 0 0 0 0 3.1637 1.8244 4.4970 H 0 0 0 0 0 0 5.6100 4.1057 6.1946 H 0 0 0 0 0 0 7.2812 3.2892 7.7737 H 0 0 0 0 0 0 5.6496 -0.6966 7.4859 H 0 0 0 0 0 0 3.9538 0.1142 5.8862 H 0 0 0 0 0 0 7.5466 2.4674 9.7597 H 0 0 0 0 0 0 8.6287 1.2249 10.3855 H 0 0 0 0 0 0 -2.8397 3.1835 -0.9306 H 0 0 0 0 0 0 -1.8482 1.7669 -1.3280 H 0 0 0 0 0 0 -3.9316 1.7466 -2.4473 H 0 0 0 0 0 0 -5.8590 0.6299 -3.4765 H 0 0 0 0 0 0 -6.8717 -1.1878 0.2898 H 0 0 0 0 0 0 -4.9265 -0.0696 1.3553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03544167 > -31.4108 > 0.000117343 > 1 > ZINC03544167-1304 $$$$ ZINC03544340 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.0046 1.1366 -0.1338 C 0 0 0 0 0 0 1.0687 1.0400 -1.0503 C 0 0 0 0 0 0 2.3209 0.5497 -0.6298 C 0 0 0 0 0 0 2.5219 0.1602 0.7169 C 0 0 0 0 0 0 1.4423 0.2467 1.6240 C 0 0 0 0 0 0 0.1904 0.7366 1.2029 C 0 0 0 0 0 0 3.8463 -0.3757 1.1843 C 0 0 0 0 0 0 3.9011 -1.1771 2.1156 O 0 0 0 0 0 0 4.9110 0.1640 0.5673 N 0 0 0 0 0 0 6.3099 -0.0766 0.7306 C 0 0 0 0 0 0 6.7814 -1.2527 1.3680 C 0 0 0 0 0 0 8.1570 -1.4916 1.5250 C 0 0 0 0 0 0 9.0892 -0.5639 1.0377 C 0 0 0 0 0 0 8.6423 0.6000 0.3886 C 0 0 0 0 0 0 7.2583 0.8658 0.2194 C 0 0 0 0 0 0 6.8472 2.1228 -0.4968 C 0 0 0 0 0 0 5.7170 2.3243 -0.9476 O 0 0 0 0 0 0 7.8390 3.0258 -0.5853 O 0 0 0 0 0 0 7.6077 4.2677 -1.2454 C 0 0 0 0 0 0 8.8625 5.1417 -1.1719 C 0 0 0 0 0 0 8.9594 6.1092 -1.9228 O 0 0 0 0 0 0 9.7808 4.7933 -0.2518 N 0 0 0 0 0 0 11.0326 5.3876 0.0622 C 0 0 0 0 0 0 11.7067 6.3000 -0.7846 C 0 0 0 0 0 0 12.9554 6.8325 -0.4077 C 0 0 0 0 0 0 13.5500 6.4665 0.8210 C 0 0 0 0 0 0 12.8892 5.5373 1.6508 C 0 0 0 0 0 0 11.6410 5.0037 1.2759 C 0 0 0 0 0 0 14.8855 7.0138 1.2313 C 0 0 0 0 0 0 15.6700 6.3711 1.9182 O 0 0 0 0 0 0 15.1407 8.2647 0.8712 N 0 0 0 0 0 0 -0.9563 1.5102 -0.4573 H 0 0 0 0 0 0 0.9223 1.3373 -2.0789 H 0 0 0 0 0 0 3.1178 0.4692 -1.3553 H 0 0 0 0 0 0 1.5770 -0.0651 2.6508 H 0 0 0 0 0 0 -0.6274 0.8015 1.9060 H 0 0 0 0 0 0 4.6753 0.9048 -0.0808 H 0 0 0 0 0 0 6.1028 -2.0026 1.7456 H 0 0 0 0 0 0 8.4936 -2.3929 2.0169 H 0 0 0 0 0 0 10.1476 -0.7506 1.1533 H 0 0 0 0 0 0 9.3920 1.2785 0.0088 H 0 0 0 0 0 0 7.3505 4.0999 -2.2930 H 0 0 0 0 0 0 6.7803 4.8062 -0.7797 H 0 0 0 0 0 0 9.5111 4.0005 0.3101 H 0 0 0 0 0 0 11.2942 6.5977 -1.7368 H 0 0 0 0 0 0 13.4571 7.5112 -1.0813 H 0 0 0 0 0 0 13.3460 5.2334 2.5828 H 0 0 0 0 0 0 11.1579 4.2978 1.9357 H 0 0 0 0 0 0 14.4482 8.7901 0.3656 H 0 0 0 0 0 0 16.0163 8.6684 1.1602 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03544340 > -10.0253 > 9.01626e-05 > 1 > ZINC03544340-1305 $$$$ ZINC03545076 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.3949 11.1231 5.6814 C 0 0 0 0 0 0 4.5512 12.3764 4.8108 C 0 0 0 0 0 0 5.6544 12.2262 3.7709 C 0 0 0 0 0 0 6.9464 12.6986 4.0866 C 0 0 0 0 0 0 7.9968 12.5871 3.1571 C 0 0 0 0 0 0 7.7610 11.9961 1.9033 C 0 0 0 0 0 0 6.4773 11.5180 1.5817 C 0 0 0 0 0 0 5.4127 11.6330 2.5041 C 0 0 0 0 0 0 4.1879 11.1461 2.2176 N 0 0 0 0 0 0 3.3669 11.1492 1.1163 C 0 0 0 0 0 0 2.1559 10.6944 1.3695 N 0 0 0 0 0 0 1.3824 10.7076 0.2878 C 0 0 0 0 0 0 1.7032 11.1125 -0.9365 N 0 0 0 0 0 0 2.9429 11.5431 -0.9932 C 0 0 0 0 0 0 3.8431 11.5958 -0.0368 N 0 0 0 0 0 0 3.3456 11.9888 -2.2105 N 0 0 0 0 0 0 -0.0058 10.1430 0.4594 C 0 0 0 0 0 0 0.0109 8.7304 0.3760 O 0 0 0 0 0 0 -1.1182 8.0620 0.5953 C 0 0 0 0 0 0 -2.1893 8.6085 0.8649 O 0 0 0 0 0 0 -0.9531 6.5839 0.4801 C 0 0 0 0 0 0 -2.0727 5.7450 0.6753 C 0 0 0 0 0 0 -1.9497 4.3458 0.5716 C 0 0 0 0 0 0 -0.7067 3.7545 0.2634 C 0 0 0 0 0 0 0.4202 4.5904 0.0784 C 0 0 0 0 0 0 0.2963 5.9897 0.1826 C 0 0 0 0 0 0 -0.6612 2.3347 0.1921 N 0 0 0 0 0 0 0.2731 1.5365 -0.3529 C 0 0 0 0 0 0 1.2869 1.9257 -0.9253 O 0 0 0 0 0 0 0.0080 0.0409 -0.2478 C 0 0 0 0 0 0 3.6049 11.2578 6.4204 H 0 0 0 0 0 0 4.1439 10.2487 5.0806 H 0 0 0 0 0 0 5.3183 10.9023 6.2178 H 0 0 0 0 0 0 4.7766 13.2337 5.4462 H 0 0 0 0 0 0 3.6078 12.6203 4.3210 H 0 0 0 0 0 0 7.1380 13.1507 5.0486 H 0 0 0 0 0 0 8.9826 12.9526 3.4066 H 0 0 0 0 0 0 8.5638 11.9043 1.1868 H 0 0 0 0 0 0 6.3185 11.0573 0.6177 H 0 0 0 0 0 0 3.6696 10.8774 3.0353 H 0 0 0 0 0 0 2.7777 11.7317 -2.9996 H 0 0 0 0 0 0 4.3363 12.1070 -2.3410 H 0 0 0 0 0 0 -0.6654 10.5523 -0.3074 H 0 0 0 0 0 0 -0.3985 10.4580 1.4276 H 0 0 0 0 0 0 -3.0374 6.1751 0.9063 H 0 0 0 0 0 0 -2.8260 3.7333 0.7255 H 0 0 0 0 0 0 1.3962 4.1823 -0.1383 H 0 0 0 0 0 0 1.1782 6.5959 0.0322 H 0 0 0 0 0 0 -1.4641 1.8579 0.5681 H 0 0 0 0 0 0 0.8306 -0.5212 -0.6913 H 0 0 0 0 0 0 -0.0844 -0.2607 0.7954 H 0 0 0 0 0 0 -0.9073 -0.2243 -0.7768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03545076 > -229.352 > 0.000104183 > 1 > ZINC03545076-1306 $$$$ ZINC03545147 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 8.2622 8.8605 5.3491 C 0 0 0 0 0 0 7.4953 9.7926 4.4023 C 0 0 0 0 0 0 8.4014 10.4305 3.3567 C 0 0 0 0 0 0 8.9455 11.7050 3.6246 C 0 0 0 0 0 0 9.7825 12.3379 2.6874 C 0 0 0 0 0 0 10.0847 11.6955 1.4737 C 0 0 0 0 0 0 9.5507 10.4227 1.2001 C 0 0 0 0 0 0 8.7019 9.7815 2.1306 C 0 0 0 0 0 0 8.2145 8.5469 1.8908 N 0 0 0 0 0 0 7.6644 7.9095 0.8057 C 0 0 0 0 0 0 7.1491 6.7315 1.0990 N 0 0 0 0 0 0 6.6273 6.1366 0.0317 C 0 0 0 0 0 0 6.5689 6.6015 -1.2122 N 0 0 0 0 0 0 7.1202 7.7900 -1.3103 C 0 0 0 0 0 0 7.6947 8.5116 -0.3741 N 0 0 0 0 0 0 7.0929 8.3408 -2.5505 N 0 0 0 0 0 0 5.9610 4.8031 0.2674 C 0 0 0 0 0 0 4.5585 4.9018 0.0981 O 0 0 0 0 0 0 3.8206 3.8043 0.2432 C 0 0 0 0 0 0 4.2744 2.6999 0.5456 O 0 0 0 0 0 0 2.3995 4.0630 0.0089 C 0 0 0 0 0 0 1.3239 3.1910 0.1157 C 0 0 0 0 0 0 1.2150 1.8308 0.4661 C 0 0 0 0 0 0 -0.0714 1.2466 0.4723 C 0 0 0 0 0 0 -1.2107 2.0163 0.1342 C 0 0 0 0 0 0 -1.0768 3.3792 -0.2140 C 0 0 0 0 0 0 0.2088 3.9445 -0.2153 C 0 0 0 0 0 0 0.5013 5.2258 -0.5238 N 0 0 0 0 0 0 1.8731 5.2844 -0.3803 N 0 0 0 0 0 0 2.4107 6.1241 -0.5512 H 0 0 0 0 0 0 8.7391 8.0443 4.8062 H 0 0 0 0 0 0 9.0424 9.4031 5.8840 H 0 0 0 0 0 0 7.5938 8.4224 6.0906 H 0 0 0 0 0 0 7.0123 10.5804 4.9815 H 0 0 0 0 0 0 6.6825 9.2545 3.9133 H 0 0 0 0 0 0 8.7215 12.2051 4.5555 H 0 0 0 0 0 0 10.1933 13.3145 2.9001 H 0 0 0 0 0 0 10.7287 12.1750 0.7516 H 0 0 0 0 0 0 9.8022 9.9408 0.2668 H 0 0 0 0 0 0 8.0250 8.0303 2.7315 H 0 0 0 0 0 0 7.6713 9.1493 -2.7073 H 0 0 0 0 0 0 6.8644 7.7392 -3.3234 H 0 0 0 0 0 0 6.1907 4.4491 1.2739 H 0 0 0 0 0 0 6.3719 4.0761 -0.4348 H 0 0 0 0 0 0 2.0865 1.2462 0.7233 H 0 0 0 0 0 0 -0.1859 0.2050 0.7367 H 0 0 0 0 0 0 -2.1898 1.5606 0.1417 H 0 0 0 0 0 0 -1.9370 3.9776 -0.4742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC03545147 > -202.017 > 0.000116321 > 1 > ZINC03545147-1307 $$$$ ZINC03545147 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 7.3482 8.7093 5.1198 C 0 0 0 0 0 0 6.8531 9.6676 4.0291 C 0 0 0 0 0 0 7.9981 10.2845 3.2357 C 0 0 0 0 0 0 8.4977 11.5414 3.6392 C 0 0 0 0 0 0 9.5497 12.1541 2.9336 C 0 0 0 0 0 0 10.1128 11.5088 1.8184 C 0 0 0 0 0 0 9.6244 10.2534 1.4118 C 0 0 0 0 0 0 8.5628 9.6330 2.1083 C 0 0 0 0 0 0 8.1132 8.4145 1.7455 N 0 0 0 0 0 0 7.8115 7.8018 0.5539 C 0 0 0 0 0 0 7.2116 6.6385 0.7051 N 0 0 0 0 0 0 6.9167 6.0744 -0.4627 C 0 0 0 0 0 0 7.1615 6.5494 -1.6799 N 0 0 0 0 0 0 7.7679 7.7133 -1.6304 C 0 0 0 0 0 0 8.1271 8.4141 -0.5780 N 0 0 0 0 0 0 8.0609 8.2650 -2.8356 N 0 0 0 0 0 0 6.1758 4.7619 -0.3963 C 0 0 0 0 0 0 4.7910 4.9730 -0.2055 O 0 0 0 0 0 0 3.9923 3.9184 -0.0298 C 0 0 0 0 0 0 4.4173 2.7607 -0.0333 O 0 0 0 0 0 0 2.5880 4.2853 0.1621 C 0 0 0 0 0 0 1.4907 3.3718 0.3756 C 0 0 0 0 0 0 1.3148 1.9692 0.4766 C 0 0 0 0 0 0 0.0392 1.4082 0.6981 C 0 0 0 0 0 0 -1.0926 2.2374 0.8240 C 0 0 0 0 0 0 -0.9494 3.6343 0.7282 C 0 0 0 0 0 0 0.3279 4.1790 0.5073 C 0 0 0 0 0 0 0.8045 5.4644 0.3673 N 0 0 0 0 0 0 2.1430 5.5283 0.1632 N 0 0 0 0 0 0 0.2519 6.3091 0.4045 H 0 0 0 0 0 0 7.9181 7.8825 4.6953 H 0 0 0 0 0 0 7.9934 9.2262 5.8308 H 0 0 0 0 0 0 6.5114 8.2863 5.6759 H 0 0 0 0 0 0 6.2670 10.4658 4.4860 H 0 0 0 0 0 0 6.1659 9.1548 3.3550 H 0 0 0 0 0 0 8.0734 12.0431 4.4965 H 0 0 0 0 0 0 9.9252 13.1170 3.2486 H 0 0 0 0 0 0 10.9224 11.9722 1.2743 H 0 0 0 0 0 0 10.0756 9.7679 0.5586 H 0 0 0 0 0 0 7.7161 7.8962 2.5094 H 0 0 0 0 0 0 8.2824 9.2465 -2.8282 H 0 0 0 0 0 0 7.5687 7.8898 -3.6283 H 0 0 0 0 0 0 6.5822 4.1684 0.4242 H 0 0 0 0 0 0 6.3419 4.2005 -1.3170 H 0 0 0 0 0 0 2.1752 1.3222 0.3816 H 0 0 0 0 0 0 -0.0705 0.3349 0.7715 H 0 0 0 0 0 0 -2.0668 1.8002 0.9934 H 0 0 0 0 0 0 -1.8113 4.2769 0.8233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 29 2 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 M END > ZINC03545147 > -205.892 > 0.000117773 > 1 > ZINC03545147-1308 $$$$ ZINC03545167 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.9497 1.1024 3.2543 C 0 0 0 0 0 0 -5.9451 0.6199 2.1906 C 0 0 0 0 0 0 -7.2560 1.3969 2.2240 C 0 0 0 0 0 0 -8.3434 0.8525 2.9406 C 0 0 0 0 0 0 -9.5744 1.5310 2.9987 C 0 0 0 0 0 0 -9.7236 2.7654 2.3425 C 0 0 0 0 0 0 -8.6438 3.3183 1.6295 C 0 0 0 0 0 0 -7.4057 2.6402 1.5551 C 0 0 0 0 0 0 -6.3486 3.1690 0.9051 N 0 0 0 0 0 0 -6.1501 3.9234 -0.2255 C 0 0 0 0 0 0 -4.8775 4.0406 -0.5418 N 0 0 0 0 0 0 -4.6936 4.8045 -1.6188 C 0 0 0 0 0 0 -5.6285 5.3733 -2.3720 N 0 0 0 0 0 0 -6.8360 5.1281 -1.9155 C 0 0 0 0 0 0 -7.1957 4.4287 -0.8619 N 0 0 0 0 0 0 -7.8482 5.6741 -2.6366 N 0 0 0 0 0 0 -3.2533 5.0321 -2.0576 C 0 0 0 0 0 0 -2.3223 5.0143 -0.9806 O 0 0 0 0 0 0 -2.3212 6.0247 -0.1008 C 0 0 0 0 0 0 -2.9985 7.0434 -0.2453 O 0 0 0 0 0 0 -1.3883 5.8258 1.0364 C 0 0 0 0 0 0 -0.7582 6.9202 1.5203 C 0 0 0 0 0 0 0.2306 6.8421 2.5864 C 0 0 0 0 0 0 0.8161 7.8129 3.0525 O 0 0 0 0 0 0 0.4909 5.6082 3.0486 N 0 0 0 0 0 0 1.1808 5.5482 3.7800 H 0 0 0 0 0 0 -0.1585 4.4188 2.6390 C 0 0 0 0 0 0 -1.1446 4.4753 1.6250 C 0 0 0 0 0 0 -1.8445 3.2820 1.3109 C 0 0 0 0 0 0 -1.5227 2.0667 1.9456 C 0 0 0 0 0 0 -0.5114 2.0241 2.9216 C 0 0 0 0 0 0 0.1670 3.2039 3.2754 C 0 0 0 0 0 0 -4.6835 2.1498 3.1095 H 0 0 0 0 0 0 -5.3703 1.0036 4.2555 H 0 0 0 0 0 0 -4.0302 0.5182 3.2222 H 0 0 0 0 0 0 -6.1555 -0.4389 2.3457 H 0 0 0 0 0 0 -5.5013 0.6836 1.1964 H 0 0 0 0 0 0 -8.2370 -0.0926 3.4525 H 0 0 0 0 0 0 -10.4020 1.1069 3.5488 H 0 0 0 0 0 0 -10.6642 3.2940 2.3878 H 0 0 0 0 0 0 -8.7780 4.2744 1.1459 H 0 0 0 0 0 0 -5.4722 2.8042 1.2323 H 0 0 0 0 0 0 -8.7466 5.7085 -2.1850 H 0 0 0 0 0 0 -7.5984 6.4149 -3.2693 H 0 0 0 0 0 0 -3.1768 5.9747 -2.6023 H 0 0 0 0 0 0 -2.9825 4.2431 -2.7586 H 0 0 0 0 0 0 -0.9506 7.8928 1.0895 H 0 0 0 0 0 0 -2.6449 3.2652 0.5900 H 0 0 0 0 0 0 -2.0591 1.1658 1.6842 H 0 0 0 0 0 0 -0.2674 1.0913 3.4095 H 0 0 0 0 0 0 0.9257 3.1695 4.0439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03545167 > -233.84 > 0.000148869 > 1 > ZINC03545167-1309 $$$$ ZINC03545191 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.3658 -8.8417 4.5466 C 0 0 0 0 0 0 -2.4193 -9.8103 3.8260 C 0 0 0 0 0 0 -3.0862 -10.4999 2.6425 C 0 0 0 0 0 0 -3.6772 -11.7655 2.8456 C 0 0 0 0 0 0 -4.2995 -12.4445 1.7819 C 0 0 0 0 0 0 -4.3382 -11.8573 0.5049 C 0 0 0 0 0 0 -3.7559 -10.5938 0.2942 C 0 0 0 0 0 0 -3.1205 -9.9068 1.3533 C 0 0 0 0 0 0 -2.5907 -8.6804 1.1682 N 0 0 0 0 0 0 -1.8302 -8.0802 0.1941 C 0 0 0 0 0 0 -1.3788 -6.8922 0.5464 N 0 0 0 0 0 0 -0.6456 -6.3317 -0.4110 C 0 0 0 0 0 0 -0.3507 -6.8348 -1.6055 N 0 0 0 0 0 0 -0.8752 -8.0282 -1.7718 C 0 0 0 0 0 0 -1.6256 -8.7238 -0.9462 N 0 0 0 0 0 0 -0.6079 -8.6165 -2.9661 N 0 0 0 0 0 0 -0.1344 -4.9382 -0.1295 C 0 0 0 0 0 0 -1.3799 -3.7233 -0.6554 S 0 0 0 0 0 0 -0.5249 -2.2665 -0.1714 C 0 0 0 0 0 0 0.6935 -2.2092 0.3689 N 0 0 0 0 0 0 0.9594 -0.8588 0.5636 N 0 0 0 0 0 0 -0.1178 -0.1812 0.1375 C 0 0 0 0 0 0 -1.0445 -1.0421 -0.3261 N 0 0 0 0 0 0 -2.2989 -0.7446 -0.9112 N 0 0 0 0 0 0 -0.2087 1.2801 0.1723 C 0 0 0 0 0 0 -1.4192 1.9332 0.4953 C 0 0 0 0 0 0 -1.4879 3.3401 0.5174 C 0 0 0 0 0 0 -0.3446 4.1091 0.2205 C 0 0 0 0 0 0 0.8670 3.4637 -0.0989 C 0 0 0 0 0 0 0.9337 2.0569 -0.1204 C 0 0 0 0 0 0 -0.4176 5.6219 0.2432 C 0 0 0 0 0 0 -2.8675 -8.3664 5.3917 H 0 0 0 0 0 0 -3.7141 -8.0536 3.8787 H 0 0 0 0 0 0 -4.2433 -9.3644 4.9284 H 0 0 0 0 0 0 -2.0715 -10.5681 4.5288 H 0 0 0 0 0 0 -1.5202 -9.2889 3.4953 H 0 0 0 0 0 0 -3.6551 -12.2229 3.8238 H 0 0 0 0 0 0 -4.7479 -13.4138 1.9460 H 0 0 0 0 0 0 -4.8167 -12.3719 -0.3150 H 0 0 0 0 0 0 -3.8043 -10.1540 -0.6911 H 0 0 0 0 0 0 -2.5756 -8.1257 2.0057 H 0 0 0 0 0 0 -0.2542 -8.0218 -3.6957 H 0 0 0 0 0 0 -1.1711 -9.4128 -3.2123 H 0 0 0 0 0 0 0.8021 -4.7691 -0.6627 H 0 0 0 0 0 0 0.0702 -4.8274 0.9362 H 0 0 0 0 0 0 -2.1128 -0.3539 -1.8240 H 0 0 0 0 0 0 -2.7665 -1.6304 -1.0546 H 0 0 0 0 0 0 -2.3004 1.3571 0.7366 H 0 0 0 0 0 0 -2.4212 3.8246 0.7663 H 0 0 0 0 0 0 1.7508 4.0425 -0.3266 H 0 0 0 0 0 0 1.8676 1.5692 -0.3620 H 0 0 0 0 0 0 -0.6882 6.0005 -0.7426 H 0 0 0 0 0 0 -1.1634 5.9657 0.9605 H 0 0 0 0 0 0 0.5430 6.0538 0.5256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03545191 > -197.392 > 9.58072e-05 > 1 > ZINC03545191-1310 $$$$ ZINC03545363 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.4382 -3.5152 6.0226 C 0 0 0 0 0 0 -7.6196 -3.9915 4.6984 O 0 0 0 0 0 0 -7.4110 -3.1182 3.6504 C 0 0 0 0 0 0 -7.0547 -1.7576 3.8236 C 0 0 0 0 0 0 -6.8592 -0.9218 2.7096 C 0 0 0 0 0 0 -7.0250 -1.4270 1.4048 C 0 0 0 0 0 0 -7.3711 -2.7816 1.2273 C 0 0 0 0 0 0 -7.5623 -3.6352 2.3427 C 0 0 0 0 0 0 -7.8998 -4.9683 2.2304 O 0 0 0 0 0 0 -7.8493 -5.5685 0.9453 C 0 0 0 0 0 0 -6.8171 -0.5218 0.1946 C 0 0 1 0 0 0 -7.1680 -1.0325 -0.7033 H 0 0 0 0 0 0 -7.5309 0.8083 0.2866 C 0 0 0 0 0 0 -6.6912 1.8246 0.0791 C 0 0 0 0 0 0 -5.4316 1.3181 -0.1282 N 0 0 0 0 0 0 -5.4323 -0.0797 -0.0328 N 0 0 0 0 0 0 -4.3076 -0.8274 -0.0096 C 0 0 0 0 0 0 -4.3403 -2.0543 0.0602 O 0 0 0 0 0 0 -2.9607 -0.1013 -0.0985 C 0 0 0 0 0 0 -1.4944 -1.1826 -0.1219 S 0 0 0 0 0 0 -0.2555 0.0593 -0.1765 C 0 0 0 0 0 0 1.0436 -0.2589 -0.2025 N 0 0 0 0 0 0 1.4412 -1.1813 -0.1947 H 0 0 0 0 0 0 1.6369 0.9350 -0.2388 C 0 0 0 0 0 0 0.7907 1.9600 -0.2367 N 0 0 0 0 0 0 -0.4659 1.3813 -0.1954 N 0 0 0 0 0 0 3.0093 1.0442 -0.2743 N 0 0 0 0 0 0 -6.9768 3.2235 0.1740 C 0 0 0 0 0 0 -6.1291 4.1870 -0.3100 C 0 0 0 0 0 0 -6.6429 5.5031 -0.1095 C 0 0 0 0 0 0 -7.8675 5.5109 0.5108 C 0 0 0 0 0 0 -8.4301 3.8969 0.8607 S 0 0 0 0 0 0 -6.4167 -3.1691 6.1854 H 0 0 0 0 0 0 -8.1366 -2.7105 6.2558 H 0 0 0 0 0 0 -7.6261 -4.3277 6.7243 H 0 0 0 0 0 0 -6.9227 -1.3292 4.8044 H 0 0 0 0 0 0 -6.5823 0.1118 2.8585 H 0 0 0 0 0 0 -7.4750 -3.1517 0.2198 H 0 0 0 0 0 0 -8.0395 -6.6373 1.0411 H 0 0 0 0 0 0 -8.6123 -5.1565 0.2840 H 0 0 0 0 0 0 -6.8669 -5.4484 0.4859 H 0 0 0 0 0 0 -8.5840 0.8860 0.5137 H 0 0 0 0 0 0 -4.6340 1.8303 0.2236 H 0 0 0 0 0 0 -2.8784 0.5690 0.7572 H 0 0 0 0 0 0 -2.9518 0.5079 -1.0028 H 0 0 0 0 0 0 3.6391 0.2581 -0.2751 H 0 0 0 0 0 0 3.4237 1.9651 -0.3012 H 0 0 0 0 0 0 -5.1817 4.0060 -0.7965 H 0 0 0 0 0 0 -6.1049 6.3851 -0.4272 H 0 0 0 0 0 0 -8.4780 6.3618 0.7781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03545363 > 11_R_16_6_13_12 > -13.3901 > 5.47701e-05 > 1 > 11_R_16_6_13_12 > 11_R_16_6_13_12 > ZINC03545363-1311 $$$$ ZINC03545364 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.1212 1.8202 -0.0724 C 0 0 0 0 0 0 -0.8209 1.8697 1.1610 O 0 0 0 0 0 0 -0.1657 1.4652 2.3063 C 0 0 0 0 0 0 1.1830 1.0306 2.3251 C 0 0 0 0 0 0 1.7900 0.6336 3.5299 C 0 0 0 0 0 0 1.0646 0.6724 4.7372 C 0 0 0 0 0 0 -0.2794 1.0959 4.7222 C 0 0 0 0 0 0 -0.9039 1.4902 3.5123 C 0 0 0 0 0 0 -2.2155 1.9118 3.4363 O 0 0 0 0 0 0 -3.0419 1.7463 4.5781 C 0 0 0 0 0 0 1.7217 0.2458 6.0462 C 0 0 2 0 0 0 1.0748 0.5192 6.8811 H 0 0 0 0 0 0 3.0818 0.8618 6.2857 C 0 0 0 0 0 0 3.9976 -0.0723 6.5496 C 0 0 0 0 0 0 3.3962 -1.3056 6.4909 N 0 0 0 0 0 0 2.0413 -1.1863 6.1549 N 0 0 0 0 0 0 1.2522 -2.2388 5.8480 C 0 0 0 0 0 0 0.0622 -2.1040 5.5711 O 0 0 0 0 0 0 1.8781 -3.6377 5.8762 C 0 0 0 0 0 0 0.7350 -5.0085 5.5099 S 0 0 0 0 0 0 1.8791 -6.3356 5.6091 C 0 0 0 0 0 0 1.4936 -7.5995 5.4011 N 0 0 0 0 0 0 0.5685 -7.9214 5.1785 H 0 0 0 0 0 0 2.6280 -8.2821 5.5627 C 0 0 0 0 0 0 3.6792 -7.5231 5.8549 N 0 0 0 0 0 0 3.1847 -6.2307 5.8864 N 0 0 0 0 0 0 2.6564 -9.6524 5.4280 N 0 0 0 0 0 0 5.4034 0.1152 6.7395 C 0 0 0 0 0 0 6.2164 -0.8576 7.2628 C 0 0 0 0 0 0 7.5723 -0.4247 7.3665 C 0 0 0 0 0 0 7.7575 0.8639 6.9310 C 0 0 0 0 0 0 6.2663 1.5875 6.3863 S 0 0 0 0 0 0 0.1946 0.8038 -0.3111 H 0 0 0 0 0 0 0.7482 2.4789 -0.0641 H 0 0 0 0 0 0 -0.7809 2.1562 -0.8722 H 0 0 0 0 0 0 1.7756 0.9905 1.4250 H 0 0 0 0 0 0 2.8174 0.2995 3.5265 H 0 0 0 0 0 0 -0.8213 1.1005 5.6546 H 0 0 0 0 0 0 -2.7180 2.3866 5.3994 H 0 0 0 0 0 0 -4.0638 2.0281 4.3250 H 0 0 0 0 0 0 -3.0596 0.7078 4.9123 H 0 0 0 0 0 0 3.2550 1.9261 6.2222 H 0 0 0 0 0 0 3.9213 -2.0895 6.1275 H 0 0 0 0 0 0 2.6880 -3.6629 5.1471 H 0 0 0 0 0 0 2.3107 -3.8065 6.8628 H 0 0 0 0 0 0 3.5339 -10.1360 5.5575 H 0 0 0 0 0 0 1.8513 -10.2154 5.2057 H 0 0 0 0 0 0 5.9001 -1.8419 7.5757 H 0 0 0 0 0 0 8.3519 -1.0641 7.7559 H 0 0 0 0 0 0 8.6738 1.4364 6.9021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03545364 > 11_S_16_6_13_12 > -13.3901 > 0.000124141 > 1 > 11_S_16_6_13_12 > 11_S_16_6_13_12 > ZINC03545364-1312 $$$$ ZINC03546491 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.9903 1.9571 1.0332 C 0 0 0 0 0 0 -0.9477 1.4209 0.1063 C 0 0 0 0 0 0 0.1280 2.0383 -0.4675 C 0 0 0 0 0 0 0.8030 1.0823 -1.2732 C 0 0 0 0 0 0 0.1280 -0.1019 -1.1762 C 0 0 0 0 0 0 -0.9519 0.1018 -0.3274 N 0 0 0 0 0 0 -1.9014 -0.8749 0.0362 C 0 0 0 0 0 0 -1.7864 -1.5423 1.2702 C 0 0 0 0 0 0 -2.7355 -2.5180 1.6350 C 0 0 0 0 0 0 -3.8095 -2.8353 0.7668 C 0 0 0 0 0 0 -3.9129 -2.1569 -0.4703 C 0 0 0 0 0 0 -2.9639 -1.1812 -0.8348 C 0 0 0 0 0 0 -4.8318 -3.8600 1.1233 C 0 0 0 0 0 0 -5.7928 -4.1458 0.4039 O 0 0 0 0 0 0 -4.6047 -4.4415 2.3223 O 0 0 0 0 0 0 -5.4759 -5.4443 2.8487 C 0 0 1 0 0 0 -5.7717 -6.1399 2.0602 H 0 0 0 0 0 0 -4.6827 -6.2453 3.8955 C 0 0 0 0 0 0 -6.7506 -4.8006 3.4374 C 0 0 0 0 0 0 -6.8611 -4.6551 4.6539 O 0 0 0 0 0 0 -7.6845 -4.4212 2.5479 N 0 0 0 0 0 0 -8.9425 -3.8040 2.7720 C 0 0 0 0 0 0 -9.5031 -3.0742 1.7005 C 0 0 0 0 0 0 -10.7574 -2.4484 1.8440 C 0 0 0 0 0 0 -11.4594 -2.5632 3.0576 C 0 0 0 0 0 0 -10.9188 -3.2965 4.1303 C 0 0 0 0 0 0 -9.6635 -3.9210 3.9867 C 0 0 0 0 0 0 -13.0454 -1.7494 3.2258 S 0 0 0 0 0 0 -13.8929 -2.0877 2.0757 O 0 0 0 0 0 0 -13.5216 -1.9165 4.6048 O 0 0 0 0 0 0 -12.6388 -0.1081 3.0649 N 0 0 0 0 0 0 0.4037 -1.4274 -1.8091 C 0 0 0 0 0 0 -1.9436 1.4582 2.0012 H 0 0 0 0 0 0 -1.8507 3.0252 1.2000 H 0 0 0 0 0 0 -2.9894 1.8106 0.6225 H 0 0 0 0 0 0 0.4036 3.0733 -0.3247 H 0 0 0 0 0 0 1.6936 1.2472 -1.8626 H 0 0 0 0 0 0 -0.9680 -1.3020 1.9336 H 0 0 0 0 0 0 -2.6259 -3.0148 2.5884 H 0 0 0 0 0 0 -4.7237 -2.3818 -1.1492 H 0 0 0 0 0 0 -3.0468 -0.6644 -1.7801 H 0 0 0 0 0 0 -4.3181 -5.5993 4.6953 H 0 0 0 0 0 0 -5.3026 -7.0178 4.3518 H 0 0 0 0 0 0 -3.8203 -6.7347 3.4435 H 0 0 0 0 0 0 -7.3902 -4.4955 1.5810 H 0 0 0 0 0 0 -8.9740 -2.9813 0.7625 H 0 0 0 0 0 0 -11.1925 -1.8821 1.0330 H 0 0 0 0 0 0 -11.4691 -3.3819 5.0561 H 0 0 0 0 0 0 -9.2758 -4.4900 4.8190 H 0 0 0 0 0 0 -12.1893 0.1990 3.9245 H 0 0 0 0 0 0 -13.4977 0.4137 2.9058 H 0 0 0 0 0 0 -0.4024 -1.7101 -2.4862 H 0 0 0 0 0 0 1.3294 -1.3994 -2.3838 H 0 0 0 0 0 0 0.5028 -2.2069 -1.0534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03546491 > 16_S_15_19_18_17 > -26.3882 > 7.52585e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03546491-1313 $$$$ ZINC03546492 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1705 -0.5240 -2.2409 C 0 0 0 0 0 0 0.4603 -0.3469 -0.8977 C 0 0 0 0 0 0 1.6816 0.1604 -0.5533 C 0 0 0 0 0 0 1.7927 0.1112 0.8623 C 0 0 0 0 0 0 0.6376 -0.4261 1.3569 C 0 0 0 0 0 0 -0.1866 -0.7098 0.2762 N 0 0 0 0 0 0 -1.4750 -1.2761 0.3579 C 0 0 0 0 0 0 -2.5848 -0.4597 0.6466 C 0 0 0 0 0 0 -3.8729 -1.0252 0.7296 C 0 0 0 0 0 0 -4.0623 -2.4143 0.5240 C 0 0 0 0 0 0 -2.9381 -3.2229 0.2346 C 0 0 0 0 0 0 -1.6502 -2.6574 0.1515 C 0 0 0 0 0 0 -5.4106 -3.0444 0.6078 C 0 0 0 0 0 0 -5.6109 -4.2531 0.4599 O 0 0 0 0 0 0 -6.3958 -2.1574 0.8718 O 0 0 0 0 0 0 -7.7603 -2.5633 0.9963 C 0 0 2 0 0 0 -8.0070 -3.3015 0.2300 H 0 0 0 0 0 0 -8.6369 -1.3251 0.7412 C 0 0 0 0 0 0 -8.0148 -3.1951 2.3829 C 0 0 0 0 0 0 -8.5940 -2.5497 3.2551 O 0 0 0 0 0 0 -7.5685 -4.4528 2.5479 N 0 0 0 0 0 0 -7.6297 -5.2947 3.6893 C 0 0 0 0 0 0 -6.7278 -6.3811 3.7337 C 0 0 0 0 0 0 -6.7357 -7.2708 4.8263 C 0 0 0 0 0 0 -7.6508 -7.0771 5.8768 C 0 0 0 0 0 0 -8.5661 -6.0088 5.8397 C 0 0 0 0 0 0 -8.5584 -5.1197 4.7460 C 0 0 0 0 0 0 -7.6589 -8.2278 7.2488 S 0 0 0 0 0 0 -6.3078 -8.3259 7.8144 O 0 0 0 0 0 0 -8.8268 -7.9494 8.0943 O 0 0 0 0 0 0 -7.9760 -9.7131 6.4875 N 0 0 0 0 0 0 0.2263 -0.7065 2.7662 C 0 0 0 0 0 0 -1.1265 -0.0028 -2.2939 H 0 0 0 0 0 0 0.4709 -0.1269 -3.0276 H 0 0 0 0 0 0 -0.3457 -1.5789 -2.4520 H 0 0 0 0 0 0 2.4222 0.5312 -1.2473 H 0 0 0 0 0 0 2.6348 0.4361 1.4565 H 0 0 0 0 0 0 -2.4424 0.5997 0.8042 H 0 0 0 0 0 0 -4.7082 -0.3774 0.9548 H 0 0 0 0 0 0 -3.0575 -4.2854 0.0745 H 0 0 0 0 0 0 -0.7936 -3.2783 -0.0683 H 0 0 0 0 0 0 -9.6960 -1.5659 0.8403 H 0 0 0 0 0 0 -8.4119 -0.5279 1.4510 H 0 0 0 0 0 0 -8.4777 -0.9320 -0.2626 H 0 0 0 0 0 0 -7.0191 -4.7992 1.7699 H 0 0 0 0 0 0 -6.0165 -6.5376 2.9349 H 0 0 0 0 0 0 -6.0454 -8.1008 4.8726 H 0 0 0 0 0 0 -9.2694 -5.8742 6.6488 H 0 0 0 0 0 0 -9.2776 -4.3141 4.7392 H 0 0 0 0 0 0 -8.9629 -9.7454 6.2430 H 0 0 0 0 0 0 -7.7472 -10.4559 7.1442 H 0 0 0 0 0 0 -0.0270 -1.7589 2.8961 H 0 0 0 0 0 0 1.0310 -0.4682 3.4616 H 0 0 0 0 0 0 -0.6433 -0.1106 3.0435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03546492 > 16_R_15_19_18_17 > -26.1833 > 0.000116039 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03546492-1314 $$$$ ZINC03547907 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.4330 5.5792 0.7689 C 0 0 0 0 0 0 1.2582 4.1199 1.1929 C 0 0 0 0 0 0 1.4505 3.2973 0.0516 O 0 0 0 0 0 0 1.3348 1.9327 0.2015 C 0 0 0 0 0 0 1.5217 1.1477 -0.9537 C 0 0 0 0 0 0 1.4230 -0.2556 -0.8966 C 0 0 0 0 0 0 1.1403 -0.8953 0.3278 C 0 0 0 0 0 0 0.9444 -0.1195 1.4856 C 0 0 0 0 0 0 1.0424 1.2846 1.4279 C 0 0 0 0 0 0 1.0340 -2.2600 0.4089 O 0 0 0 0 0 0 2.1044 -3.0082 -0.0090 C 0 0 0 0 0 0 3.3785 -2.8460 0.5726 C 0 0 0 0 0 0 4.4630 -3.6279 0.1312 C 0 0 0 0 0 0 4.2886 -4.5882 -0.8885 C 0 0 0 0 0 0 3.0061 -4.7482 -1.4682 C 0 0 0 0 0 0 1.9230 -3.9647 -1.0250 C 0 0 0 0 0 0 5.4387 -5.3259 -1.2808 N 0 0 0 0 0 0 5.5569 -6.4030 -2.0776 C 0 0 0 0 0 0 4.6189 -6.9671 -2.6350 O 0 0 0 0 0 0 6.9675 -6.9489 -2.2829 C 0 0 0 0 0 0 8.2648 -6.0956 -1.3238 S 0 0 0 0 0 0 9.7162 -7.0081 -1.8013 C 0 0 0 0 0 0 10.8390 -6.6207 -1.2091 N 0 0 0 0 0 0 11.9404 -7.2888 -1.5522 C 0 0 0 0 0 0 11.9248 -8.3361 -2.4796 C 0 0 0 0 0 0 10.6753 -8.6417 -3.0286 C 0 0 0 0 0 0 9.5655 -7.9816 -2.6945 N 0 0 0 0 0 0 10.5260 -9.6186 -3.9238 N 0 0 0 0 0 0 13.0687 -6.9002 -0.9573 N 0 0 0 0 0 0 0.7085 5.8509 0.0010 H 0 0 0 0 0 0 1.2940 6.2518 1.6153 H 0 0 0 0 0 0 2.4305 5.7501 0.3637 H 0 0 0 0 0 0 0.2576 3.9746 1.6032 H 0 0 0 0 0 0 1.9862 3.8734 1.9674 H 0 0 0 0 0 0 1.7420 1.6304 -1.8945 H 0 0 0 0 0 0 1.5667 -0.8415 -1.7925 H 0 0 0 0 0 0 0.7187 -0.6068 2.4226 H 0 0 0 0 0 0 0.8872 1.8408 2.3391 H 0 0 0 0 0 0 3.5238 -2.1175 1.3565 H 0 0 0 0 0 0 5.4307 -3.4833 0.5888 H 0 0 0 0 0 0 2.8232 -5.4608 -2.2575 H 0 0 0 0 0 0 0.9478 -4.0957 -1.4701 H 0 0 0 0 0 0 6.3184 -5.0269 -0.8838 H 0 0 0 0 0 0 6.9664 -8.0065 -2.0177 H 0 0 0 0 0 0 7.2073 -6.8849 -3.3446 H 0 0 0 0 0 0 12.8192 -8.8732 -2.7534 H 0 0 0 0 0 0 9.6107 -9.8176 -4.2976 H 0 0 0 0 0 0 11.2939 -10.1859 -4.2444 H 0 0 0 0 0 0 13.9605 -7.3303 -1.1401 H 0 0 0 0 0 0 13.0408 -6.1399 -0.2950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03547907 > -156.044 > 0.000121411 > 1 > ZINC03547907-1315 $$$$ ZINC03552751 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.7050 -4.5785 3.3323 C 0 0 0 0 0 0 3.7343 -4.8895 2.1839 C 0 0 1 0 0 0 3.0772 -5.6975 2.5134 H 0 0 0 0 0 0 2.8517 -3.6645 1.8605 C 0 0 0 0 0 0 1.9789 -3.3391 2.6617 O 0 0 0 0 0 0 3.1200 -3.0027 0.7188 N 0 0 0 0 0 0 2.4416 -1.9137 0.1084 C 0 0 0 0 0 0 1.4881 -1.0992 0.7708 C 0 0 0 0 0 0 0.8581 -0.0410 0.0851 C 0 0 0 0 0 0 1.1799 0.2081 -1.2618 C 0 0 0 0 0 0 2.1360 -0.5813 -1.9251 C 0 0 0 0 0 0 2.7661 -1.6374 -1.2384 C 0 0 0 0 0 0 0.3975 1.5557 -2.1439 S 0 0 0 0 0 0 -0.2365 1.0407 -3.3639 O 0 0 0 0 0 0 -0.3454 2.3826 -1.1844 O 0 0 0 0 0 0 1.7221 2.4951 -2.6435 N 0 0 0 0 0 0 4.4956 -5.3145 1.0505 O 0 0 0 0 0 0 3.9200 -6.0255 0.0534 C 0 0 0 0 0 0 2.7345 -6.3536 0.0263 O 0 0 0 0 0 0 4.8519 -6.3010 -1.0405 C 0 0 0 0 0 0 4.6020 -6.5089 -2.3836 C 0 0 0 0 0 0 5.8821 -6.7350 -2.9922 C 0 0 0 0 0 0 6.3753 -7.0024 -4.2910 C 0 0 0 0 0 0 7.7593 -7.1701 -4.5210 C 0 0 0 0 0 0 8.6806 -7.0709 -3.4567 C 0 0 0 0 0 0 8.2174 -6.8000 -2.1545 C 0 0 0 0 0 0 6.8379 -6.6379 -1.9513 C 0 0 0 0 0 0 6.1977 -6.3634 -0.7651 O 0 0 0 0 0 0 3.2709 -6.4629 -3.0693 C 0 0 0 0 0 0 2.7805 -4.7252 -3.2364 S 0 0 0 0 0 0 1.1034 -4.9311 -3.8899 C 0 0 0 0 0 0 5.4005 -3.7840 3.0605 H 0 0 0 0 0 0 4.1658 -4.2584 4.2251 H 0 0 0 0 0 0 5.2893 -5.4592 3.5980 H 0 0 0 0 0 0 3.8718 -3.4068 0.1820 H 0 0 0 0 0 0 1.2201 -1.2615 1.8037 H 0 0 0 0 0 0 0.1272 0.5767 0.5866 H 0 0 0 0 0 0 2.3723 -0.3731 -2.9586 H 0 0 0 0 0 0 3.4908 -2.2417 -1.7656 H 0 0 0 0 0 0 2.0785 3.0036 -1.8377 H 0 0 0 0 0 0 1.3955 3.1417 -3.3580 H 0 0 0 0 0 0 5.6820 -7.0742 -5.1151 H 0 0 0 0 0 0 8.1172 -7.3740 -5.5214 H 0 0 0 0 0 0 9.7386 -7.1997 -3.6413 H 0 0 0 0 0 0 8.9004 -6.7155 -1.3233 H 0 0 0 0 0 0 3.3198 -6.9191 -4.0584 H 0 0 0 0 0 0 2.5140 -7.0098 -2.5059 H 0 0 0 0 0 0 1.1233 -5.4711 -4.8365 H 0 0 0 0 0 0 0.4845 -5.4851 -3.1836 H 0 0 0 0 0 0 0.6439 -3.9567 -4.0576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03552751 > 2_S_17_4_1_3 > -27.9895 > 0.000151385 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03552751-1316 $$$$ ZINC03552752 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.1293 4.0631 2.9986 C 0 0 0 0 0 0 -3.6519 3.6846 1.5848 C 0 0 2 0 0 0 -4.4432 3.1362 1.0688 H 0 0 0 0 0 0 -2.4417 2.7378 1.6450 C 0 0 0 0 0 0 -2.5522 1.6550 2.2161 O 0 0 0 0 0 0 -1.3185 3.1664 1.0400 N 0 0 0 0 0 0 -0.0532 2.5374 0.9011 C 0 0 0 0 0 0 0.8247 3.0714 -0.0685 C 0 0 0 0 0 0 2.1036 2.5115 -0.2592 C 0 0 0 0 0 0 2.5118 1.4208 0.5292 C 0 0 0 0 0 0 1.6531 0.8835 1.5061 C 0 0 0 0 0 0 0.3732 1.4427 1.6949 C 0 0 0 0 0 0 4.1362 0.7158 0.2641 S 0 0 0 0 0 0 5.1274 1.7943 0.1638 O 0 0 0 0 0 0 4.3212 -0.4132 1.1846 O 0 0 0 0 0 0 3.9957 0.0384 -1.2870 N 0 0 0 0 0 0 -3.2876 4.8561 0.8553 O 0 0 0 0 0 0 -4.1996 5.5612 0.1622 C 0 0 0 0 0 0 -5.4022 5.3016 0.1255 O 0 0 0 0 0 0 -3.5881 6.6752 -0.5690 C 0 0 0 0 0 0 -4.1718 7.7368 -1.2363 C 0 0 0 0 0 0 -3.0880 8.5155 -1.7648 C 0 0 0 0 0 0 -2.9431 9.7025 -2.5208 C 0 0 0 0 0 0 -1.6634 10.1869 -2.8732 C 0 0 0 0 0 0 -0.5000 9.4944 -2.4755 C 0 0 0 0 0 0 -0.6148 8.3116 -1.7195 C 0 0 0 0 0 0 -1.8975 7.8516 -1.3816 C 0 0 0 0 0 0 -2.2136 6.7269 -0.6557 O 0 0 0 0 0 0 -5.6338 8.0398 -1.3635 C 0 0 0 0 0 0 -6.1859 8.8771 0.1452 S 0 0 0 0 0 0 -7.9557 9.0240 -0.2130 C 0 0 0 0 0 0 -4.3880 3.1747 3.5764 H 0 0 0 0 0 0 -3.3569 4.6027 3.5473 H 0 0 0 0 0 0 -5.0167 4.6950 2.9592 H 0 0 0 0 0 0 -1.4290 4.0669 0.5944 H 0 0 0 0 0 0 0.5245 3.9112 -0.6788 H 0 0 0 0 0 0 2.7802 2.9094 -1.0018 H 0 0 0 0 0 0 1.9792 0.0493 2.1103 H 0 0 0 0 0 0 -0.2582 1.0185 2.4613 H 0 0 0 0 0 0 3.4413 -0.8119 -1.2191 H 0 0 0 0 0 0 4.9326 -0.1733 -1.6227 H 0 0 0 0 0 0 -3.8252 10.2460 -2.8232 H 0 0 0 0 0 0 -1.5735 11.0984 -3.4490 H 0 0 0 0 0 0 0.4761 9.8738 -2.7469 H 0 0 0 0 0 0 0.2600 7.7678 -1.3989 H 0 0 0 0 0 0 -5.8249 8.6871 -2.2199 H 0 0 0 0 0 0 -6.2195 7.1335 -1.5194 H 0 0 0 0 0 0 -8.1164 9.6061 -1.1205 H 0 0 0 0 0 0 -8.4005 8.0376 -0.3461 H 0 0 0 0 0 0 -8.4649 9.5226 0.6118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03552752 > 2_R_17_4_1_3 > -26.4501 > 8.51739e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03552752-1317 $$$$ ZINC03558174 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.1163 4.0111 3.9093 C 0 0 0 0 0 0 6.5585 4.6972 2.7641 C 0 0 0 0 0 0 6.4801 4.0821 1.4999 C 0 0 0 0 0 0 5.9519 2.7764 1.3538 C 0 0 0 0 0 0 5.5249 2.0927 2.5230 C 0 0 0 0 0 0 5.6032 2.7072 3.7880 C 0 0 0 0 0 0 5.8940 2.1413 -0.0545 C 0 0 0 0 0 0 7.2608 1.5182 -0.4084 C 0 0 0 0 0 0 7.9684 0.7343 0.5365 C 0 0 0 0 0 0 9.2151 0.1632 0.2152 C 0 0 0 0 0 0 9.7756 0.3659 -1.0588 C 0 0 0 0 0 0 9.0864 1.1393 -2.0104 C 0 0 0 0 0 0 7.8395 1.7097 -1.6878 C 0 0 0 0 0 0 4.7588 1.0823 -0.1572 C 0 0 0 0 0 0 4.9567 -0.1346 -0.1432 O 0 0 0 0 0 0 3.5400 1.6466 -0.2256 O 0 0 0 0 0 0 2.3913 0.8243 -0.3592 C 0 0 0 0 0 0 1.1453 1.7097 -0.4315 C 0 0 0 0 0 0 1.2242 2.8324 -0.9296 O 0 0 0 0 0 0 0.0210 1.1852 0.0886 N 0 0 0 0 0 0 -1.2798 1.7524 0.1688 C 0 0 0 0 0 0 -1.7332 2.7969 -0.6723 C 0 0 0 0 0 0 -3.0449 3.2950 -0.5464 C 0 0 0 0 0 0 -3.9248 2.7607 0.4218 C 0 0 0 0 0 0 -3.4810 1.7002 1.2386 C 0 0 0 0 0 0 -2.1700 1.2007 1.1141 C 0 0 0 0 0 0 -5.3290 3.2712 0.5612 C 0 0 0 0 0 0 -6.2511 2.5510 0.9234 O 0 0 0 0 0 0 -5.5043 4.5677 0.3426 N 0 0 0 0 0 0 5.5442 3.1548 -0.9871 O 0 0 0 0 0 0 6.1790 4.4817 4.8799 H 0 0 0 0 0 0 6.9636 5.6949 2.8534 H 0 0 0 0 0 0 6.8374 4.6176 0.6311 H 0 0 0 0 0 0 5.1434 1.0834 2.4723 H 0 0 0 0 0 0 5.2747 2.1747 4.6690 H 0 0 0 0 0 0 7.5559 0.5603 1.5187 H 0 0 0 0 0 0 9.7407 -0.4319 0.9478 H 0 0 0 0 0 0 10.7319 -0.0716 -1.3063 H 0 0 0 0 0 0 9.5130 1.2971 -2.9903 H 0 0 0 0 0 0 7.3300 2.2989 -2.4364 H 0 0 0 0 0 0 2.3174 0.1396 0.4881 H 0 0 0 0 0 0 2.4525 0.2278 -1.2712 H 0 0 0 0 0 0 0.1271 0.2851 0.5279 H 0 0 0 0 0 0 -1.0965 3.2241 -1.4329 H 0 0 0 0 0 0 -3.3704 4.0798 -1.2130 H 0 0 0 0 0 0 -4.1542 1.2688 1.9667 H 0 0 0 0 0 0 -1.8593 0.3913 1.7585 H 0 0 0 0 0 0 -4.7147 5.1468 0.1129 H 0 0 0 0 0 0 -6.4305 4.9441 0.4596 H 0 0 0 0 0 0 4.6421 3.3734 -0.7950 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03558174 > 10.7845 > 0.000162794 > 1 > ZINC03558174-1318 $$$$ ZINC03558520 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0920 0.6325 -0.2065 C 0 0 0 0 0 0 0.5939 1.7967 0.2369 C 0 0 0 0 0 0 -0.4881 1.9212 1.2921 C 0 0 0 0 0 0 -1.6446 2.6743 0.8259 N 0 0 0 0 0 0 -2.8403 2.2236 0.3826 C 0 0 0 0 0 0 -3.6864 3.2117 0.0769 N 0 0 0 0 0 0 -3.0061 4.3816 0.3148 N 0 0 0 0 0 0 -1.8047 4.0114 0.7570 C 0 0 0 0 0 0 -0.5238 5.1333 1.2235 S 0 0 0 0 0 0 -1.3741 6.7131 0.8702 C 0 0 0 0 0 0 -0.5454 7.9677 1.1496 C 0 0 0 0 0 0 -1.0703 9.0692 1.0080 O 0 0 0 0 0 0 0.7236 7.7748 1.5503 N 0 0 0 0 0 0 1.7288 8.7219 1.8831 C 0 0 0 0 0 0 1.6902 10.0803 1.4873 C 0 0 0 0 0 0 2.7352 10.9558 1.8423 C 0 0 0 0 0 0 3.8338 10.4911 2.6005 C 0 0 0 0 0 0 3.8840 9.1308 2.9695 C 0 0 0 0 0 0 2.8402 8.2541 2.6151 C 0 0 0 0 0 0 4.9604 11.4076 2.9775 C 0 0 0 0 0 0 6.1110 11.0079 3.1071 O 0 0 0 0 0 0 4.6283 12.6653 3.2376 N 0 0 0 0 0 0 -3.2211 0.8204 0.2530 C 0 0 0 0 0 0 -2.4538 -0.0655 -0.5314 C 0 0 0 0 0 0 -2.8293 -1.4190 -0.6476 C 0 0 0 0 0 0 -3.9809 -1.9079 0.0133 C 0 0 0 0 0 0 -4.7507 -1.0104 0.7901 C 0 0 0 0 0 0 -4.3754 0.3433 0.9070 C 0 0 0 0 0 0 -4.3730 -3.3277 -0.1080 N 0 3 0 0 0 0 -5.3811 -3.7026 0.4821 O 0 0 0 0 0 0 -3.6680 -4.0659 -0.7888 O 0 5 0 0 0 0 0.7393 -0.3157 0.1736 H 0 0 0 0 0 0 1.8665 0.6112 -0.9602 H 0 0 0 0 0 0 0.9804 2.7223 -0.1680 H 0 0 0 0 0 0 -0.8107 0.9356 1.6292 H 0 0 0 0 0 0 -0.0740 2.4222 2.1679 H 0 0 0 0 0 0 -1.6747 6.7336 -0.1780 H 0 0 0 0 0 0 -2.2869 6.7702 1.4645 H 0 0 0 0 0 0 0.9659 6.8023 1.6721 H 0 0 0 0 0 0 0.8744 10.4717 0.8980 H 0 0 0 0 0 0 2.6892 11.9825 1.5112 H 0 0 0 0 0 0 4.7309 8.7598 3.5301 H 0 0 0 0 0 0 2.9036 7.2186 2.9162 H 0 0 0 0 0 0 3.6639 12.9464 3.1881 H 0 0 0 0 0 0 5.3583 13.2962 3.5239 H 0 0 0 0 0 0 -1.5811 0.2961 -1.0553 H 0 0 0 0 0 0 -2.2316 -2.0850 -1.2538 H 0 0 0 0 0 0 -5.6386 -1.3597 1.2982 H 0 0 0 0 0 0 -4.9761 1.0216 1.4973 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03558520 > -13.2021 > 8.15404e-05 > 1 > ZINC03558520-1319 $$$$ ZINC03559070 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.5251 0.5832 -2.5152 C 0 0 0 0 0 0 9.5555 1.9046 -2.0341 C 0 0 0 0 0 0 8.4664 2.4135 -1.3003 C 0 0 0 0 0 0 7.3290 1.6115 -1.0338 C 0 0 0 0 0 0 7.3147 0.2834 -1.5283 C 0 0 0 0 0 0 8.4034 -0.2269 -2.2621 C 0 0 0 0 0 0 6.1360 2.1721 -0.2312 C 0 0 0 0 0 0 6.6478 2.9470 1.0047 C 0 0 0 0 0 0 6.8329 4.3551 1.0060 C 0 0 0 0 0 0 7.3099 5.0196 2.1527 C 0 0 0 0 0 0 7.6177 4.2900 3.3150 C 0 0 0 0 0 0 7.4556 2.8932 3.3265 C 0 0 0 0 0 0 6.9791 2.2295 2.1797 C 0 0 0 0 0 0 5.2334 3.0643 -1.1312 C 0 0 0 0 0 0 5.6085 3.5617 -2.1953 O 0 0 0 0 0 0 4.0144 3.2592 -0.5978 O 0 0 0 0 0 0 3.0525 4.0257 -1.3055 C 0 0 0 0 0 0 1.7548 4.0854 -0.4957 C 0 0 0 0 0 0 1.4988 3.1956 0.3142 O 0 0 0 0 0 0 0.9564 5.1389 -0.7483 N 0 0 0 0 0 0 -0.2979 5.4837 -0.1728 C 0 0 0 0 0 0 -1.0670 6.4579 -0.8487 C 0 0 0 0 0 0 -2.3151 6.8654 -0.3372 C 0 0 0 0 0 0 -2.7978 6.3012 0.8570 C 0 0 0 0 0 0 -2.0398 5.3393 1.5495 C 0 0 0 0 0 0 -0.7905 4.9335 1.0384 C 0 0 0 0 0 0 -4.3808 6.8411 1.4964 S 0 0 0 0 0 0 -5.3620 6.8825 0.4050 O 0 0 0 0 0 0 -4.6554 6.1274 2.7499 O 0 0 0 0 0 0 -4.0717 8.4529 1.9334 N 0 0 0 0 0 0 5.2918 1.1214 0.2190 O 0 0 0 0 0 0 10.3602 0.1917 -3.0778 H 0 0 0 0 0 0 10.4147 2.5301 -2.2282 H 0 0 0 0 0 0 8.5105 3.4322 -0.9461 H 0 0 0 0 0 0 6.4649 -0.3588 -1.3478 H 0 0 0 0 0 0 8.3758 -1.2423 -2.6299 H 0 0 0 0 0 0 6.6260 4.9467 0.1263 H 0 0 0 0 0 0 7.4462 6.0914 2.1390 H 0 0 0 0 0 0 7.9863 4.7991 4.1940 H 0 0 0 0 0 0 7.7012 2.3268 4.2134 H 0 0 0 0 0 0 6.8737 1.1535 2.2003 H 0 0 0 0 0 0 2.8425 3.5722 -2.2759 H 0 0 0 0 0 0 3.4292 5.0359 -1.4779 H 0 0 0 0 0 0 1.2781 5.7493 -1.4823 H 0 0 0 0 0 0 -0.7141 6.8990 -1.7697 H 0 0 0 0 0 0 -2.9127 7.6051 -0.8506 H 0 0 0 0 0 0 -2.4176 4.9154 2.4687 H 0 0 0 0 0 0 -0.2305 4.2012 1.6007 H 0 0 0 0 0 0 -3.5390 8.4553 2.8002 H 0 0 0 0 0 0 -4.9671 8.9181 2.0656 H 0 0 0 0 0 0 4.5205 1.5486 0.5668 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03559070 > 14.2964 > 7.52071e-05 > 1 > ZINC03559070-1320 $$$$ ZINC03566923 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -3.0025 1.0509 1.2567 C 0 0 0 0 0 0 -2.8481 1.2880 -0.2550 C 0 0 0 0 0 0 -1.6800 2.1313 -0.5650 N 0 0 0 0 0 0 -0.4162 1.5080 -0.6006 C 0 0 0 0 0 0 -0.0513 0.6481 -1.5996 C 0 0 0 0 0 0 1.1959 0.0165 -1.5910 N 0 0 0 0 0 0 2.0936 0.2274 -0.5148 C 0 0 0 0 0 0 3.2004 -0.2978 -0.4355 O 0 0 0 0 0 0 1.6959 1.0940 0.4868 N 0 0 0 0 0 0 2.3473 1.2326 1.2437 H 0 0 0 0 0 0 0.4889 1.7698 0.5318 C 0 0 0 0 0 0 0.2435 2.5124 1.4849 O 0 0 0 0 0 0 1.6384 -0.9515 -2.5781 C 0 0 0 0 0 0 1.5917 -2.4059 -2.1272 C 0 0 0 0 0 0 2.6554 -3.2742 -2.4502 C 0 0 0 0 0 0 2.6181 -4.6229 -2.0465 C 0 0 0 0 0 0 1.5149 -5.1116 -1.3208 C 0 0 0 0 0 0 0.4483 -4.2508 -0.9990 C 0 0 0 0 0 0 0.4854 -2.9017 -1.4021 C 0 0 0 0 0 0 -0.9163 0.3852 -2.6592 N 0 0 0 0 0 0 -1.7462 3.4748 -0.7229 C 0 0 0 0 0 0 -0.8023 4.1571 -1.1229 O 0 0 0 0 0 0 -3.0187 4.2425 -0.3747 C 0 0 0 0 0 0 -3.7198 6.6451 -0.1424 C 0 0 1 0 0 0 -4.2538 6.5396 -1.0890 H 0 0 0 0 0 0 -4.7372 6.4396 0.9969 C 0 0 0 0 0 0 -3.0833 8.0247 -0.1262 C 0 0 0 0 0 0 -2.5732 8.5801 1.0711 C 0 0 0 0 0 0 -1.9602 9.8477 1.0599 C 0 0 0 0 0 0 -1.8500 10.5679 -0.1437 C 0 0 0 0 0 0 -2.3548 10.0220 -1.3381 C 0 0 0 0 0 0 -2.9685 8.7549 -1.3308 C 0 0 0 0 0 0 -3.8806 0.4373 1.4634 H 0 0 0 0 0 0 -2.1409 0.5200 1.6647 H 0 0 0 0 0 0 -3.1105 1.9771 1.8198 H 0 0 0 0 0 0 -3.7668 1.7058 -0.6688 H 0 0 0 0 0 0 -2.7432 0.3151 -0.7372 H 0 0 0 0 0 0 1.0472 -0.8188 -3.4810 H 0 0 0 0 0 0 2.6542 -0.6601 -2.8558 H 0 0 0 0 0 0 3.5099 -2.9091 -3.0020 H 0 0 0 0 0 0 3.4382 -5.2827 -2.2913 H 0 0 0 0 0 0 1.4890 -6.1464 -1.0106 H 0 0 0 0 0 0 -0.3970 -4.6281 -0.4421 H 0 0 0 0 0 0 -0.3391 -2.2519 -1.1511 H 0 0 0 0 0 0 -1.8518 0.7583 -2.7026 H 0 0 0 0 0 0 -0.7092 -0.3338 -3.3402 H 0 0 0 0 0 0 -3.7071 4.1774 -1.2182 H 0 0 0 0 0 0 -3.5095 3.8295 0.5057 H 0 0 0 0 0 0 -4.2758 6.4643 1.9845 H 0 0 0 0 0 0 -5.4980 7.2220 0.9751 H 0 0 0 0 0 0 -5.2630 5.4888 0.9048 H 0 0 0 0 0 0 -2.6442 8.0582 2.0146 H 0 0 0 0 0 0 -1.5755 10.2757 1.9759 H 0 0 0 0 0 0 -1.3822 11.5432 -0.1500 H 0 0 0 0 0 0 -2.2724 10.5827 -2.2595 H 0 0 0 0 0 0 -3.3517 8.3631 -2.2631 H 0 0 0 0 0 0 -2.6352 5.6465 -0.1160 N 0 3 0 0 0 0 -1.9570 5.8671 -0.8389 H 0 0 0 0 0 0 -2.1213 5.7002 0.7513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 57 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03566923 > 24_S_57_27_26_25 > -13.0055 > 7.03114e-05 > 1 > 24_S_57_27_26_25 > 24_S_57_27_26_25 > ZINC03566923-1321 $$$$ ZINC03566925 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.0857 2.5284 -1.2990 C 0 0 0 0 0 0 3.8023 2.8802 0.1711 C 0 0 0 0 0 0 2.6343 3.7675 0.3106 N 0 0 0 0 0 0 1.3565 3.1740 0.2558 C 0 0 0 0 0 0 0.8758 2.3775 1.2580 C 0 0 0 0 0 0 -0.3809 1.7732 1.1627 N 0 0 0 0 0 0 -1.2010 2.0085 0.0314 C 0 0 0 0 0 0 -2.3209 1.5269 -0.1126 O 0 0 0 0 0 0 -0.6863 2.8078 -0.9731 N 0 0 0 0 0 0 -1.2767 2.9518 -1.7776 H 0 0 0 0 0 0 0.5580 3.4140 -0.9590 C 0 0 0 0 0 0 0.9147 4.0921 -1.9250 O 0 0 0 0 0 0 -0.9827 0.9562 2.2008 C 0 0 0 0 0 0 -2.0533 1.6426 3.0409 C 0 0 0 0 0 0 -1.9499 3.0110 3.3788 C 0 0 0 0 0 0 -2.9428 3.6245 4.1672 C 0 0 0 0 0 0 -4.0420 2.8738 4.6257 C 0 0 0 0 0 0 -4.1474 1.5093 4.2961 C 0 0 0 0 0 0 -3.1548 0.8954 3.5079 C 0 0 0 0 0 0 1.6100 2.1874 2.4260 N 0 0 0 0 0 0 2.7249 5.1159 0.3959 C 0 0 0 0 0 0 1.7707 5.8404 0.6801 O 0 0 0 0 0 0 4.0417 5.8310 0.1037 C 0 0 0 0 0 0 4.8610 8.1433 -0.4529 C 0 0 2 0 0 0 5.6048 7.6434 -1.0769 H 0 0 0 0 0 0 5.5355 8.5182 0.8811 C 0 0 0 0 0 0 4.3601 9.3559 -1.2191 C 0 0 0 0 0 0 3.5848 10.3526 -0.5807 C 0 0 0 0 0 0 3.1034 11.4540 -1.3140 C 0 0 0 0 0 0 3.3899 11.5677 -2.6867 C 0 0 0 0 0 0 4.1604 10.5806 -3.3280 C 0 0 0 0 0 0 4.6435 9.4778 -2.5982 C 0 0 0 0 0 0 3.2495 1.9880 -1.7454 H 0 0 0 0 0 0 4.2709 3.4079 -1.9145 H 0 0 0 0 0 0 4.9607 1.8817 -1.3789 H 0 0 0 0 0 0 4.6913 3.3078 0.6364 H 0 0 0 0 0 0 3.6271 1.9493 0.7127 H 0 0 0 0 0 0 -1.3905 0.0759 1.6981 H 0 0 0 0 0 0 -0.1886 0.5744 2.8388 H 0 0 0 0 0 0 -1.1123 3.5989 3.0353 H 0 0 0 0 0 0 -2.8645 4.6717 4.4206 H 0 0 0 0 0 0 -4.8059 3.3436 5.2287 H 0 0 0 0 0 0 -4.9921 0.9330 4.6457 H 0 0 0 0 0 0 -3.2487 -0.1518 3.2579 H 0 0 0 0 0 0 2.4431 2.7196 2.6232 H 0 0 0 0 0 0 1.1799 1.7627 3.2376 H 0 0 0 0 0 0 4.6615 5.7961 0.9996 H 0 0 0 0 0 0 4.5849 5.3520 -0.7104 H 0 0 0 0 0 0 5.9907 7.6551 1.3669 H 0 0 0 0 0 0 6.3370 9.2399 0.7129 H 0 0 0 0 0 0 4.8415 8.9669 1.5924 H 0 0 0 0 0 0 3.3489 10.2998 0.4726 H 0 0 0 0 0 0 2.5155 12.2196 -0.8255 H 0 0 0 0 0 0 3.0227 12.4166 -3.2477 H 0 0 0 0 0 0 4.3828 10.6765 -4.3824 H 0 0 0 0 0 0 5.2380 8.7379 -3.1166 H 0 0 0 0 0 0 3.7220 7.2244 -0.2732 N 0 3 0 0 0 0 3.0694 7.5764 0.4167 H 0 0 0 0 0 0 3.1972 7.1899 -1.1371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 24 57 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03566925 > 24_R_57_27_26_25 > -12.9075 > 5.64121e-05 > 1 > 24_R_57_27_26_25 > 24_R_57_27_26_25 > ZINC03566925-1322 $$$$ ZINC03569784 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.7526 -0.5761 0.3450 C 0 0 0 0 0 0 2.3834 0.0830 0.3536 C 0 0 0 0 0 0 1.2440 -0.7430 0.2728 C 0 0 0 0 0 0 -0.0425 -0.1807 0.2599 C 0 0 0 0 0 0 -0.2008 1.2133 0.3271 C 0 0 0 0 0 0 0.9285 2.0608 0.4233 C 0 0 0 0 0 0 2.2309 1.4928 0.4353 C 0 0 0 0 0 0 3.4524 2.4034 0.5328 C 0 0 0 0 0 0 0.8110 3.4793 0.4543 N 0 0 0 0 0 0 -0.2270 4.2426 0.8346 C 0 0 0 0 0 0 -1.3017 3.8148 1.2587 O 0 0 0 0 0 0 -0.0142 5.7537 0.7540 C 0 0 0 0 0 0 -1.3054 6.3994 0.5709 N 0 0 0 0 0 0 -1.6229 7.2211 -0.4307 C 0 0 0 0 0 0 -0.7938 7.6741 -1.2163 O 0 0 0 0 0 0 -3.0701 7.6142 -0.5106 C 0 0 0 0 0 0 -4.0946 6.7007 -0.1596 C 0 0 0 0 0 0 -5.4495 7.0788 -0.2591 C 0 0 0 0 0 0 -5.7816 8.3691 -0.7144 C 0 0 0 0 0 0 -4.7740 9.2795 -1.0835 C 0 0 0 0 0 0 -3.4202 8.8992 -0.9846 C 0 0 0 0 0 0 -7.4992 8.8478 -0.8802 S 0 0 0 0 0 0 -8.3378 7.6454 -0.7722 O 0 0 0 0 0 0 -7.7482 10.0235 -0.0361 O 0 0 0 0 0 0 -7.5839 9.3813 -2.5020 N 0 0 1 0 0 0 -7.4487 8.4061 -3.5794 C 0 0 0 0 0 0 -8.2223 8.8450 -4.7805 C 0 0 0 0 0 0 -8.1836 8.4900 -6.1003 C 0 0 0 0 0 0 -9.1854 9.2596 -6.7550 C 0 0 0 0 0 0 -9.7658 10.0270 -5.7856 C 0 0 0 0 0 0 -9.1919 9.7856 -4.5757 O 0 0 0 0 0 0 4.3799 -0.1521 -0.4395 H 0 0 0 0 0 0 4.2482 -0.4390 1.3063 H 0 0 0 0 0 0 3.6778 -1.6482 0.1608 H 0 0 0 0 0 0 1.3488 -1.8170 0.2144 H 0 0 0 0 0 0 -0.9117 -0.8182 0.1902 H 0 0 0 0 0 0 -1.2038 1.6108 0.2916 H 0 0 0 0 0 0 3.6432 2.8774 -0.4301 H 0 0 0 0 0 0 3.2989 3.1816 1.2805 H 0 0 0 0 0 0 4.3564 1.8754 0.8301 H 0 0 0 0 0 0 1.6451 3.9788 0.1944 H 0 0 0 0 0 0 0.4319 6.1040 1.6848 H 0 0 0 0 0 0 0.6800 5.9938 -0.0538 H 0 0 0 0 0 0 -2.0530 6.0351 1.1434 H 0 0 0 0 0 0 -3.8529 5.7014 0.1756 H 0 0 0 0 0 0 -6.2354 6.3858 0.0058 H 0 0 0 0 0 0 -5.0501 10.2610 -1.4418 H 0 0 0 0 0 0 -2.6447 9.5958 -1.2730 H 0 0 0 0 0 0 -8.4034 9.9696 -2.6501 H 0 0 0 0 0 0 -6.3936 8.2800 -3.8231 H 0 0 0 0 0 0 -7.8220 7.4350 -3.2513 H 0 0 0 0 0 0 -7.5156 7.7644 -6.5413 H 0 0 0 0 0 0 -9.4501 9.2523 -7.8026 H 0 0 0 0 0 0 -10.5604 10.7597 -5.7824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 M END > ZINC03569784 > -50.8951 > 0.000100603 > 1 > 25_R_22_26_49 > 25_R_22_26_49 > ZINC03569784-1323 $$$$ ZINC03569785 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.3189 -7.6347 1.5747 C 0 0 0 0 0 0 5.5246 -7.2520 0.7327 C 0 0 0 0 0 0 6.7477 -7.9213 0.9416 C 0 0 0 0 0 0 7.8813 -7.5811 0.1828 C 0 0 0 0 0 0 7.7957 -6.5762 -0.7968 C 0 0 0 0 0 0 6.5793 -5.8997 -1.0241 C 0 0 0 0 0 0 5.4405 -6.2248 -0.2399 C 0 0 0 0 0 0 4.1881 -5.5962 -0.4503 N 0 0 0 0 0 0 3.8965 -4.3163 -0.1778 C 0 0 0 0 0 0 4.7245 -3.4797 0.1858 O 0 0 0 0 0 0 2.4396 -3.8952 -0.3537 C 0 0 0 0 0 0 2.1407 -2.8578 0.6215 N 0 0 0 0 0 0 1.1840 -2.9227 1.5485 C 0 0 0 0 0 0 0.3314 -3.8074 1.5730 O 0 0 0 0 0 0 1.1760 -1.8031 2.5492 C 0 0 0 0 0 0 -0.0528 -1.3510 3.0823 C 0 0 0 0 0 0 -0.0787 -0.3128 4.0356 C 0 0 0 0 0 0 1.1287 0.2700 4.4631 C 0 0 0 0 0 0 2.3618 -0.1831 3.9566 C 0 0 0 0 0 0 2.3856 -1.2209 3.0020 C 0 0 0 0 0 0 1.0874 1.5625 5.7019 S 0 0 0 0 0 0 2.4482 1.7659 6.2190 O 0 0 0 0 0 0 0.2962 2.6878 5.1877 O 0 0 0 0 0 0 0.1696 0.8497 6.9553 N 0 0 1 0 0 0 0.7413 -0.2587 7.7135 C 0 0 0 0 0 0 0.2037 -0.2692 9.1081 C 0 0 0 0 0 0 0.1619 -1.2215 10.0883 C 0 0 0 0 0 0 -0.4743 -0.6193 11.2094 C 0 0 0 0 0 0 -0.7719 0.6594 10.8329 C 0 0 0 0 0 0 -0.3641 0.8901 9.5555 O 0 0 0 0 0 0 6.5289 -4.8463 -2.1183 C 0 0 0 0 0 0 3.5278 -8.0444 0.9468 H 0 0 0 0 0 0 4.5769 -8.3854 2.3220 H 0 0 0 0 0 0 3.9304 -6.7623 2.1014 H 0 0 0 0 0 0 6.8261 -8.6980 1.6885 H 0 0 0 0 0 0 8.8174 -8.0943 0.3495 H 0 0 0 0 0 0 8.6721 -6.3298 -1.3785 H 0 0 0 0 0 0 3.4111 -6.2088 -0.6372 H 0 0 0 0 0 0 1.7779 -4.7575 -0.2529 H 0 0 0 0 0 0 2.3022 -3.4936 -1.3577 H 0 0 0 0 0 0 2.8335 -2.1277 0.7011 H 0 0 0 0 0 0 -0.9796 -1.8033 2.7563 H 0 0 0 0 0 0 -1.0138 0.0414 4.4455 H 0 0 0 0 0 0 3.2814 0.2641 4.3065 H 0 0 0 0 0 0 3.3399 -1.5713 2.6330 H 0 0 0 0 0 0 -0.2040 1.5606 7.5836 H 0 0 0 0 0 0 0.5189 -1.1973 7.2056 H 0 0 0 0 0 0 1.8272 -0.1622 7.7518 H 0 0 0 0 0 0 0.5430 -2.2292 10.0085 H 0 0 0 0 0 0 -0.6863 -1.0638 12.1712 H 0 0 0 0 0 0 -1.2470 1.4966 11.3248 H 0 0 0 0 0 0 6.5984 -3.8490 -1.6835 H 0 0 0 0 0 0 7.3553 -4.9656 -2.8189 H 0 0 0 0 0 0 5.6024 -4.9140 -2.6878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03569785 > -51.7506 > 0.000116755 > 1 > 24_R_21_25_46 > 24_R_21_25_46 > ZINC03569785-1324 $$$$ ZINC03571241 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.2759 -6.2772 -0.4677 C 0 0 0 0 0 0 -2.0223 -4.7902 -0.6061 C 0 0 0 0 0 0 -2.3386 -3.9160 0.4533 C 0 0 0 0 0 0 -2.1026 -2.5333 0.3237 C 0 0 0 0 0 0 -1.5444 -2.0105 -0.8642 C 0 0 0 0 0 0 -1.2333 -2.8917 -1.9229 C 0 0 0 0 0 0 -1.4686 -4.2745 -1.7951 C 0 0 0 0 0 0 -1.2819 -0.5782 -1.0158 C 0 0 0 0 0 0 -1.4665 0.0830 -2.1681 N 0 0 0 0 0 0 -1.0963 1.4038 -1.9420 N 0 0 0 0 0 0 -0.6931 1.4577 -0.6720 C 0 0 0 0 0 0 -0.8008 0.2618 -0.0793 N 0 0 0 0 0 0 -0.4182 -0.0386 1.2505 N 0 0 0 0 0 0 -0.0516 2.8673 0.1704 S 0 0 0 0 0 0 -0.0646 4.0771 -1.1931 C 0 0 0 0 0 0 0.9459 5.1977 -0.9824 C 0 0 0 0 0 0 0.5738 6.3686 -0.9960 O 0 0 0 0 0 0 2.2086 4.7891 -0.7778 N 0 0 0 0 0 0 3.4148 5.5287 -0.6425 C 0 0 0 0 0 0 3.5272 6.8790 -1.0550 C 0 0 0 0 0 0 4.7539 7.5598 -0.9516 C 0 0 0 0 0 0 5.8849 6.8991 -0.4428 C 0 0 0 0 0 0 5.7869 5.5565 -0.0355 C 0 0 0 0 0 0 4.5615 4.8608 -0.1311 C 0 0 0 0 0 0 4.5109 3.4129 0.3619 C 0 0 0 0 0 0 3.9844 2.3903 -0.6393 C 0 0 0 0 0 0 3.1862 1.3174 -0.1870 C 0 0 0 0 0 0 2.6658 0.3829 -1.1035 C 0 0 0 0 0 0 2.9365 0.5186 -2.4778 C 0 0 0 0 0 0 3.7438 1.5780 -2.9335 C 0 0 0 0 0 0 4.2732 2.5067 -2.0169 C 0 0 0 0 0 0 -2.5017 -6.7254 -1.4357 H 0 0 0 0 0 0 -1.3963 -6.7725 -0.0562 H 0 0 0 0 0 0 -3.1203 -6.4689 0.1951 H 0 0 0 0 0 0 -2.7668 -4.3005 1.3681 H 0 0 0 0 0 0 -2.3609 -1.8738 1.1391 H 0 0 0 0 0 0 -0.8132 -2.5028 -2.8399 H 0 0 0 0 0 0 -1.2245 -4.9347 -2.6152 H 0 0 0 0 0 0 0.4685 -0.5191 1.2031 H 0 0 0 0 0 0 -0.2580 0.8482 1.7103 H 0 0 0 0 0 0 0.1977 3.5981 -2.1364 H 0 0 0 0 0 0 -1.0686 4.4864 -1.3087 H 0 0 0 0 0 0 2.3190 3.7857 -0.7270 H 0 0 0 0 0 0 2.6852 7.4138 -1.4679 H 0 0 0 0 0 0 4.8244 8.5900 -1.2691 H 0 0 0 0 0 0 6.8269 7.4227 -0.3645 H 0 0 0 0 0 0 6.6646 5.0641 0.3574 H 0 0 0 0 0 0 5.5049 3.0899 0.6732 H 0 0 0 0 0 0 3.8924 3.3943 1.2603 H 0 0 0 0 0 0 2.9651 1.2095 0.8654 H 0 0 0 0 0 0 2.0556 -0.4385 -0.7575 H 0 0 0 0 0 0 2.5289 -0.1922 -3.1828 H 0 0 0 0 0 0 3.9566 1.6794 -3.9882 H 0 0 0 0 0 0 4.8880 3.3191 -2.3797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03571241 > 22.0777 > 9.00914e-05 > 1 > ZINC03571241-1325 $$$$ ZINC03573765 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.0657 -1.9332 -6.0417 C 0 0 0 0 0 0 0.5818 -0.8250 -5.3186 O 0 0 0 0 0 0 0.4194 -0.8116 -3.9511 C 0 0 0 0 0 0 0.9116 0.3130 -3.2608 C 0 0 0 0 0 0 0.7812 0.4175 -1.8628 C 0 0 0 0 0 0 0.1469 -0.6060 -1.1308 C 0 0 0 0 0 0 -0.3270 -1.7464 -1.8125 C 0 0 0 0 0 0 -0.1999 -1.8479 -3.2107 C 0 0 0 0 0 0 0.0134 -0.4742 0.2003 N 0 0 0 0 0 0 -1.2759 -1.0014 1.2163 S 0 0 0 0 0 0 -1.2109 -2.4699 1.2333 O 0 0 0 0 0 0 -1.1250 -0.2096 2.4452 O 0 0 0 0 0 0 -2.7447 -0.4612 0.3416 C 0 0 0 0 0 0 -3.1974 0.8625 0.4984 C 0 0 0 0 0 0 -4.3287 1.3012 -0.2180 C 0 0 0 0 0 0 -4.9998 0.4163 -1.0874 C 0 0 0 0 0 0 -4.5537 -0.9196 -1.2356 C 0 0 0 0 0 0 -3.4182 -1.3511 -0.5160 C 0 0 0 0 0 0 -5.2277 -1.8664 -2.1836 C 0 0 0 0 0 0 -4.5913 -2.7330 -2.7831 O 0 0 0 0 0 0 -6.5564 -1.7502 -2.2840 N 0 0 0 0 0 0 -7.2804 -2.6004 -3.1128 N 0 0 0 0 0 0 -8.6054 -2.3828 -3.4560 C 0 0 0 0 0 0 -9.3312 -1.3385 -3.0129 C 0 0 0 0 0 0 -9.1577 -3.3659 -4.4072 C 0 0 0 0 0 0 -8.8714 -4.7428 -4.2635 C 0 0 0 0 0 0 -9.4051 -5.6846 -5.1643 C 0 0 0 0 0 0 -10.2350 -5.2613 -6.2176 C 0 0 0 0 0 0 -10.5341 -3.8937 -6.3679 C 0 0 0 0 0 0 -10.0000 -2.9538 -5.4646 C 0 0 0 0 0 0 -10.7449 -6.1818 -7.0836 O 0 0 0 0 0 0 0.2551 -1.7887 -7.1053 H 0 0 0 0 0 0 0.5509 -2.8638 -5.7444 H 0 0 0 0 0 0 -1.0129 -2.0290 -5.9092 H 0 0 0 0 0 0 1.3918 1.1062 -3.8146 H 0 0 0 0 0 0 1.1632 1.2969 -1.3658 H 0 0 0 0 0 0 -0.7875 -2.5611 -1.2736 H 0 0 0 0 0 0 -0.5859 -2.7352 -3.6885 H 0 0 0 0 0 0 0.5678 0.2434 0.6362 H 0 0 0 0 0 0 -2.6682 1.5321 1.1611 H 0 0 0 0 0 0 -4.6728 2.3201 -0.1091 H 0 0 0 0 0 0 -5.8480 0.7790 -1.6508 H 0 0 0 0 0 0 -3.0528 -2.3626 -0.6268 H 0 0 0 0 0 0 -7.0913 -1.0883 -1.7450 H 0 0 0 0 0 0 -6.7323 -3.3122 -3.5881 H 0 0 0 0 0 0 -10.3585 -1.2072 -3.3212 H 0 0 0 0 0 0 -8.9333 -0.5974 -2.3380 H 0 0 0 0 0 0 -8.2496 -5.0895 -3.4512 H 0 0 0 0 0 0 -9.1806 -6.7345 -5.0441 H 0 0 0 0 0 0 -11.1700 -3.5523 -7.1710 H 0 0 0 0 0 0 -10.2312 -1.9073 -5.5966 H 0 0 0 0 0 0 -11.2909 -5.8101 -7.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03573765 > -21.9172 > 7.89256e-05 > 1 > ZINC03573765-1326 $$$$ ZINC03573767 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.1472 2.2643 10.8308 C 0 0 0 0 0 0 4.8543 2.6470 11.2764 O 0 0 0 0 0 0 3.8913 1.6694 11.3933 C 0 0 0 0 0 0 2.6221 2.0762 11.8476 C 0 0 0 0 0 0 1.5753 1.1471 11.9944 C 0 0 0 0 0 0 1.7828 -0.2126 11.6811 C 0 0 0 0 0 0 3.0541 -0.6297 11.2381 C 0 0 0 0 0 0 4.1005 0.3014 11.0908 C 0 0 0 0 0 0 0.8009 -1.1228 11.7999 N 0 0 0 0 0 0 -0.8981 -0.9174 11.6009 S 0 0 0 0 0 0 -1.3484 -0.1025 12.7389 O 0 0 0 0 0 0 -1.4122 -2.2749 11.3735 O 0 0 0 0 0 0 -1.0272 0.0235 10.0822 C 0 0 0 0 0 0 -1.4530 1.3651 10.1160 C 0 0 0 0 0 0 -1.5186 2.1039 8.9182 C 0 0 0 0 0 0 -1.1623 1.4982 7.6953 C 0 0 0 0 0 0 -0.7478 0.1442 7.6589 C 0 0 0 0 0 0 -0.6741 -0.5868 8.8648 C 0 0 0 0 0 0 -0.3355 -0.5105 6.3742 C 0 0 0 0 0 0 0.5355 -1.3792 6.3488 O 0 0 0 0 0 0 -1.0138 -0.1417 5.2816 N 0 0 0 0 0 0 -0.7172 -0.6997 4.0422 N 0 0 0 0 0 0 -1.1310 -0.1391 2.8431 C 0 0 0 0 0 0 -1.8979 0.9638 2.7528 C 0 0 0 0 0 0 -0.6082 -0.8081 1.6354 C 0 0 0 0 0 0 0.0728 -0.0452 0.6611 C 0 0 0 0 0 0 0.5895 -0.6540 -0.4993 C 0 0 0 0 0 0 0.4256 -2.0373 -0.6994 C 0 0 0 0 0 0 -0.2590 -2.8075 0.2590 C 0 0 0 0 0 0 -0.7778 -2.1990 1.4176 C 0 0 0 0 0 0 -1.4579 -2.9679 2.3162 O 0 0 0 0 0 0 6.6077 1.5473 11.5118 H 0 0 0 0 0 0 6.1135 1.8401 9.8264 H 0 0 0 0 0 0 6.7901 3.1438 10.7951 H 0 0 0 0 0 0 2.4521 3.1146 12.0911 H 0 0 0 0 0 0 0.6198 1.4921 12.3608 H 0 0 0 0 0 0 3.2389 -1.6662 10.9963 H 0 0 0 0 0 0 5.0551 -0.0607 10.7422 H 0 0 0 0 0 0 1.0745 -2.0891 11.7342 H 0 0 0 0 0 0 -1.7165 1.8199 11.0603 H 0 0 0 0 0 0 -1.8323 3.1381 8.9410 H 0 0 0 0 0 0 -1.1947 2.0892 6.7909 H 0 0 0 0 0 0 -0.3417 -1.6158 8.8663 H 0 0 0 0 0 0 -1.7647 0.5299 5.3055 H 0 0 0 0 0 0 0.0291 -1.3940 4.0521 H 0 0 0 0 0 0 -2.2717 1.4898 3.6171 H 0 0 0 0 0 0 -2.1710 1.3646 1.7864 H 0 0 0 0 0 0 0.2114 1.0158 0.8088 H 0 0 0 0 0 0 1.1134 -0.0600 -1.2343 H 0 0 0 0 0 0 0.8205 -2.5085 -1.5877 H 0 0 0 0 0 0 -0.3929 -3.8683 0.1034 H 0 0 0 0 0 0 -1.8292 -2.4338 3.0049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 M END > ZINC03573767 > -10.7841 > 7.60347e-05 > 1 > ZINC03573767-1327 $$$$ ZINC03573768 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.9326 4.6287 -6.5653 C 0 0 0 0 0 0 5.5484 4.8584 -5.3065 O 0 0 0 0 0 0 5.5421 3.8360 -4.3837 C 0 0 0 0 0 0 6.1587 4.0926 -3.1440 C 0 0 0 0 0 0 6.1969 3.1084 -2.1387 C 0 0 0 0 0 0 5.6098 1.8449 -2.3588 C 0 0 0 0 0 0 5.0024 1.5758 -3.6017 C 0 0 0 0 0 0 4.9637 2.5622 -4.6063 C 0 0 0 0 0 0 5.6198 0.8882 -1.4147 N 0 0 0 0 0 0 5.5558 1.0596 0.2983 S 0 0 0 0 0 0 6.8467 1.6371 0.7009 O 0 0 0 0 0 0 5.1133 -0.2536 0.7867 O 0 0 0 0 0 0 4.2441 2.2541 0.5450 C 0 0 0 0 0 0 4.5463 3.5517 1.0001 C 0 0 0 0 0 0 3.5094 4.4927 1.1559 C 0 0 0 0 0 0 2.1786 4.1315 0.8591 C 0 0 0 0 0 0 1.8723 2.8220 0.4148 C 0 0 0 0 0 0 2.9181 1.8873 0.2514 C 0 0 0 0 0 0 0.4688 2.4260 0.0631 C 0 0 0 0 0 0 0.2428 1.6096 -0.8293 O 0 0 0 0 0 0 -0.4962 2.9628 0.8188 N 0 0 0 0 0 0 -1.8370 2.6459 0.6015 N 0 0 0 0 0 0 -2.8958 3.4689 0.9519 C 0 0 0 0 0 0 -2.7514 4.5704 1.7152 C 0 0 0 0 0 0 -4.1991 3.0049 0.4054 C 0 0 0 0 0 0 -5.4299 3.5184 0.8655 C 0 0 0 0 0 0 -6.6253 3.0456 0.2986 C 0 0 0 0 0 0 -6.5562 2.0758 -0.7130 C 0 0 0 0 0 0 -5.2912 1.6183 -1.1121 C 0 0 0 0 0 0 -4.1436 2.0674 -0.5702 N 0 0 0 0 0 0 5.0191 5.5266 -7.1770 H 0 0 0 0 0 0 5.4192 3.8148 -7.1045 H 0 0 0 0 0 0 3.8704 4.4063 -6.4549 H 0 0 0 0 0 0 6.6117 5.0564 -2.9647 H 0 0 0 0 0 0 6.6912 3.3349 -1.2056 H 0 0 0 0 0 0 4.5494 0.6145 -3.7953 H 0 0 0 0 0 0 4.4820 2.3155 -5.5396 H 0 0 0 0 0 0 5.3450 -0.0338 -1.7098 H 0 0 0 0 0 0 5.5710 3.8185 1.2162 H 0 0 0 0 0 0 3.7381 5.4942 1.4922 H 0 0 0 0 0 0 1.4003 4.8748 0.9593 H 0 0 0 0 0 0 2.7121 0.8876 -0.1057 H 0 0 0 0 0 0 -0.3013 3.5751 1.5940 H 0 0 0 0 0 0 -2.0466 1.9593 -0.1245 H 0 0 0 0 0 0 -3.5894 5.2000 1.9694 H 0 0 0 0 0 0 -1.7931 4.8756 2.1029 H 0 0 0 0 0 0 -5.4775 4.2558 1.6504 H 0 0 0 0 0 0 -7.5803 3.4206 0.6364 H 0 0 0 0 0 0 -7.4516 1.6867 -1.1744 H 0 0 0 0 0 0 -5.1970 0.8716 -1.8867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03573768 > -55.0392 > 9.43038e-05 > 1 > ZINC03573768-1328 $$$$ ZINC03573783 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.7364 0.8362 -4.3660 C 0 0 0 0 0 0 -6.7779 0.7764 -3.4019 O 0 0 0 0 0 0 -7.4631 1.9352 -3.1120 C 0 0 0 0 0 0 -8.4788 1.8490 -2.1400 C 0 0 0 0 0 0 -9.2181 2.9868 -1.7661 C 0 0 0 0 0 0 -8.9446 4.2364 -2.3593 C 0 0 0 0 0 0 -7.9481 4.3265 -3.3516 C 0 0 0 0 0 0 -7.2078 3.1875 -3.7230 C 0 0 0 0 0 0 -9.5939 5.3474 -1.9728 N 0 0 0 0 0 0 -10.0156 5.8201 -0.3676 S 0 0 0 0 0 0 -11.2562 5.0974 -0.0510 O 0 0 0 0 0 0 -9.9559 7.2875 -0.3830 O 0 0 0 0 0 0 -8.6671 5.1756 0.6215 C 0 0 0 0 0 0 -8.9384 4.3277 1.7122 C 0 0 0 0 0 0 -7.8700 3.7468 2.4243 C 0 0 0 0 0 0 -6.5402 3.9897 2.0213 C 0 0 0 0 0 0 -6.2706 4.8280 0.9127 C 0 0 0 0 0 0 -7.3413 5.4537 0.2413 C 0 0 0 0 0 0 -4.8710 5.0511 0.4276 C 0 0 0 0 0 0 -4.5095 6.1513 0.0155 O 0 0 0 0 0 0 -4.1226 3.9408 0.3829 N 0 0 0 0 0 0 -2.8607 3.8727 -0.1112 N 0 0 0 0 0 0 -2.3258 2.7204 -0.3344 C 0 0 0 0 0 0 -3.0063 1.4131 -0.2484 C 0 0 0 0 0 0 -4.2781 1.1920 -0.8286 C 0 0 0 0 0 0 -4.8951 -0.0703 -0.7313 C 0 0 0 0 0 0 -4.2434 -1.1253 -0.0652 C 0 0 0 0 0 0 -2.9698 -0.9170 0.4991 C 0 0 0 0 0 0 -2.3537 0.3453 0.4031 C 0 0 0 0 0 0 -2.3234 -1.9305 1.1416 O 0 0 0 0 0 0 -5.2888 -0.1518 -4.4730 H 0 0 0 0 0 0 -6.1152 1.1345 -5.3445 H 0 0 0 0 0 0 -4.9466 1.5229 -4.0583 H 0 0 0 0 0 0 -8.6930 0.8984 -1.6745 H 0 0 0 0 0 0 -9.9922 2.8927 -1.0175 H 0 0 0 0 0 0 -7.7237 5.2735 -3.8209 H 0 0 0 0 0 0 -6.4447 3.3047 -4.4770 H 0 0 0 0 0 0 -9.5028 6.1494 -2.5747 H 0 0 0 0 0 0 -9.9632 4.1228 1.9879 H 0 0 0 0 0 0 -8.0723 3.1028 3.2684 H 0 0 0 0 0 0 -5.7302 3.5293 2.5701 H 0 0 0 0 0 0 -7.1545 6.1000 -0.6049 H 0 0 0 0 0 0 -4.5308 3.0643 0.6695 H 0 0 0 0 0 0 -1.2701 2.7033 -0.6084 H 0 0 0 0 0 0 -4.7833 1.9840 -1.3651 H 0 0 0 0 0 0 -5.8665 -0.2313 -1.1770 H 0 0 0 0 0 0 -4.7271 -2.0892 -0.0008 H 0 0 0 0 0 0 -1.3765 0.4908 0.8419 H 0 0 0 0 0 0 -2.7955 -2.7492 1.1491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03573783 > 0.202895 > 8.14591e-05 > 1 > ZINC03573783-1329 $$$$ ZINC03573785 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.1755 0.4795 -4.7368 C 0 0 0 0 0 0 -3.3101 1.3359 -3.6106 O 0 0 0 0 0 0 -2.7553 0.9291 -2.4176 C 0 0 0 0 0 0 -2.7918 1.8480 -1.3504 C 0 0 0 0 0 0 -2.2628 1.5131 -0.0892 C 0 0 0 0 0 0 -1.6974 0.2408 0.1258 C 0 0 0 0 0 0 -1.6361 -0.6764 -0.9439 C 0 0 0 0 0 0 -2.1652 -0.3406 -2.2045 C 0 0 0 0 0 0 -1.2374 -0.0831 1.3458 N 0 0 0 0 0 0 -1.5081 -1.5453 2.2189 S 0 0 0 0 0 0 -0.6948 -2.5715 1.5514 O 0 0 0 0 0 0 -1.2965 -1.1800 3.6266 O 0 0 0 0 0 0 -3.2503 -1.8520 1.9336 C 0 0 0 0 0 0 -4.2096 -1.2423 2.7648 C 0 0 0 0 0 0 -5.5806 -1.4063 2.4826 C 0 0 0 0 0 0 -5.9833 -2.1558 1.3577 C 0 0 0 0 0 0 -5.0173 -2.7594 0.5175 C 0 0 0 0 0 0 -3.6484 -2.6311 0.8317 C 0 0 0 0 0 0 -5.4223 -3.5290 -0.7017 C 0 0 0 0 0 0 -4.8564 -4.5755 -1.0092 O 0 0 0 0 0 0 -6.3526 -2.9219 -1.4508 N 0 0 0 0 0 0 -6.8337 -3.3992 -2.6267 N 0 0 0 0 0 0 -7.4712 -2.6110 -3.4240 C 0 0 0 0 0 0 -7.5903 -1.1459 -3.2889 C 0 0 0 0 0 0 -6.4705 -0.3319 -2.9875 C 0 0 0 0 0 0 -6.6058 1.0674 -2.8869 C 0 0 0 0 0 0 -7.8646 1.6611 -3.0946 C 0 0 0 0 0 0 -8.9744 0.8584 -3.4019 C 0 0 0 0 0 0 -8.8452 -0.5380 -3.5069 C 0 0 0 0 0 0 -10.1657 1.4809 -3.5952 O 0 0 0 0 0 0 -8.0432 3.0124 -3.0125 O 0 0 0 0 0 0 -2.1271 0.2840 -4.9664 H 0 0 0 0 0 0 -3.6939 -0.4679 -4.5842 H 0 0 0 0 0 0 -3.6197 0.9594 -5.6087 H 0 0 0 0 0 0 -3.2298 2.8232 -1.5028 H 0 0 0 0 0 0 -2.3126 2.2367 0.7113 H 0 0 0 0 0 0 -1.1824 -1.6479 -0.8065 H 0 0 0 0 0 0 -2.1036 -1.0787 -2.9896 H 0 0 0 0 0 0 -1.0474 0.6838 1.9692 H 0 0 0 0 0 0 -3.8857 -0.6496 3.6083 H 0 0 0 0 0 0 -6.3215 -0.9491 3.1232 H 0 0 0 0 0 0 -7.0382 -2.2727 1.1501 H 0 0 0 0 0 0 -2.8980 -3.0923 0.2043 H 0 0 0 0 0 0 -6.6940 -2.0164 -1.1681 H 0 0 0 0 0 0 -7.9686 -3.0634 -4.2830 H 0 0 0 0 0 0 -5.4938 -0.7749 -2.8491 H 0 0 0 0 0 0 -5.7385 1.6702 -2.6606 H 0 0 0 0 0 0 -9.7130 -1.1346 -3.7496 H 0 0 0 0 0 0 -9.9963 2.4094 -3.4786 H 0 0 0 0 0 0 -7.2389 3.4880 -2.8671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03573785 > -16.2356 > 8.13487e-05 > 1 > ZINC03573785-1330 $$$$ ZINC03573798 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.1087 0.2662 -0.7767 C 0 0 0 0 0 0 -0.3033 -0.6709 0.2738 O 0 0 0 0 0 0 0.8142 -1.2240 0.8643 C 0 0 0 0 0 0 2.1184 -1.1464 0.3168 C 0 0 0 0 0 0 3.2111 -1.7187 0.9974 C 0 0 0 0 0 0 3.0133 -2.3701 2.2297 C 0 0 0 0 0 0 1.7205 -2.4555 2.7791 C 0 0 0 0 0 0 0.6259 -1.8896 2.0953 C 0 0 0 0 0 0 -0.6123 -1.9444 2.6068 N 0 0 0 0 0 0 -1.1147 -1.2962 4.1174 S 0 0 0 0 0 0 -0.5776 -2.2004 5.1454 O 0 0 0 0 0 0 -2.5563 -1.0572 3.9695 O 0 0 0 0 0 0 -0.2531 0.2719 4.1761 C 0 0 0 0 0 0 0.6024 0.5715 5.2532 C 0 0 0 0 0 0 1.3454 1.7693 5.2374 C 0 0 0 0 0 0 1.2590 2.6382 4.1292 C 0 0 0 0 0 0 0.4150 2.3220 3.0371 C 0 0 0 0 0 0 -0.3770 1.1573 3.0907 C 0 0 0 0 0 0 0.3696 3.1784 1.8090 C 0 0 0 0 0 0 -0.6767 3.3511 1.1876 O 0 0 0 0 0 0 1.5719 3.6004 1.3969 N 0 0 0 0 0 0 1.8145 4.2365 0.2233 N 0 0 0 0 0 0 3.0241 4.3105 -0.2188 C 0 0 0 0 0 0 4.2013 3.6230 0.3510 C 0 0 0 0 0 0 5.4067 4.3401 0.5031 C 0 0 0 0 0 0 6.5453 3.7127 1.0454 C 0 0 0 0 0 0 6.4915 2.3606 1.4307 C 0 0 0 0 0 0 5.2990 1.6298 1.2661 C 0 0 0 0 0 0 4.1616 2.2572 0.7216 C 0 0 0 0 0 0 7.6002 1.7703 1.9576 O 0 0 0 0 0 0 0.2702 -0.2196 -1.6764 H 0 0 0 0 0 0 -1.0635 0.7284 -1.0278 H 0 0 0 0 0 0 0.5734 1.0657 -0.4836 H 0 0 0 0 0 0 2.3017 -0.6602 -0.6291 H 0 0 0 0 0 0 4.2012 -1.6653 0.5682 H 0 0 0 0 0 0 3.8485 -2.8145 2.7518 H 0 0 0 0 0 0 1.5679 -2.9627 3.7220 H 0 0 0 0 0 0 -1.3010 -1.7252 1.9022 H 0 0 0 0 0 0 0.6863 -0.1223 6.0776 H 0 0 0 0 0 0 1.9951 2.0102 6.0670 H 0 0 0 0 0 0 1.8472 3.5455 4.1239 H 0 0 0 0 0 0 -1.0330 0.9032 2.2697 H 0 0 0 0 0 0 2.3858 3.3452 1.9347 H 0 0 0 0 0 0 3.2009 4.9395 -1.0922 H 0 0 0 0 0 0 5.4641 5.3802 0.2147 H 0 0 0 0 0 0 7.4632 4.2703 1.1669 H 0 0 0 0 0 0 5.2455 0.5887 1.5491 H 0 0 0 0 0 0 3.2592 1.6788 0.5818 H 0 0 0 0 0 0 7.4914 0.8598 2.1849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03573798 > -4.83996 > 7.33104e-05 > 1 > ZINC03573798-1331 $$$$ ZINC03573817 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.7810 1.8070 -3.7069 C 0 0 0 0 0 0 -1.3031 0.6450 -3.0788 O 0 0 0 0 0 0 -0.6599 -0.5546 -3.3059 C 0 0 0 0 0 0 0.3058 -0.7595 -4.3218 C 0 0 0 0 0 0 0.9286 -2.0150 -4.4685 C 0 0 0 0 0 0 0.5949 -3.0757 -3.6051 C 0 0 0 0 0 0 -0.3653 -2.8820 -2.5951 C 0 0 0 0 0 0 -0.9904 -1.6273 -2.4517 C 0 0 0 0 0 0 -1.8933 -1.4110 -1.4869 N 0 0 0 0 0 0 -1.5925 -1.4977 0.1981 S 0 0 0 0 0 0 -1.4480 -2.9268 0.5140 O 0 0 0 0 0 0 -2.6368 -0.6689 0.8155 O 0 0 0 0 0 0 -0.0114 -0.6715 0.3586 C 0 0 0 0 0 0 1.1319 -1.4017 0.7344 C 0 0 0 0 0 0 2.3779 -0.7488 0.8150 C 0 0 0 0 0 0 2.4745 0.6264 0.5163 C 0 0 0 0 0 0 1.3233 1.3627 0.1443 C 0 0 0 0 0 0 0.0786 0.7014 0.0627 C 0 0 0 0 0 0 1.4125 2.8148 -0.2186 C 0 0 0 0 0 0 0.6906 3.3042 -1.0877 O 0 0 0 0 0 0 2.2748 3.5452 0.4966 N 0 0 0 0 0 0 2.4141 4.9088 0.2608 N 0 0 0 0 0 0 3.4605 5.6651 0.7646 C 0 0 0 0 0 0 4.4377 5.1645 1.5444 C 0 0 0 0 0 0 3.4585 7.0744 0.3286 C 0 0 0 0 0 0 2.2520 7.8100 0.2833 C 0 0 0 0 0 0 2.2483 9.1581 -0.1237 C 0 0 0 0 0 0 3.4519 9.7885 -0.4864 C 0 0 0 0 0 0 4.6616 9.0697 -0.4386 C 0 0 0 0 0 0 4.6626 7.7215 -0.0300 C 0 0 0 0 0 0 3.4356 11.0933 -0.8795 O 0 0 0 0 0 0 0.2838 1.9296 -3.5033 H 0 0 0 0 0 0 -0.9417 1.7812 -4.7852 H 0 0 0 0 0 0 -1.2917 2.6875 -3.3169 H 0 0 0 0 0 0 0.5832 0.0314 -5.0013 H 0 0 0 0 0 0 1.6635 -2.1645 -5.2466 H 0 0 0 0 0 0 1.0713 -4.0390 -3.7176 H 0 0 0 0 0 0 -0.6244 -3.6969 -1.9333 H 0 0 0 0 0 0 -2.4157 -0.5708 -1.6859 H 0 0 0 0 0 0 1.0461 -2.4578 0.9471 H 0 0 0 0 0 0 3.2602 -1.3077 1.0930 H 0 0 0 0 0 0 3.4436 1.1035 0.5563 H 0 0 0 0 0 0 -0.8105 1.2361 -0.2422 H 0 0 0 0 0 0 2.8176 3.1645 1.2552 H 0 0 0 0 0 0 1.7896 5.2936 -0.4423 H 0 0 0 0 0 0 5.2395 5.7950 1.9013 H 0 0 0 0 0 0 4.4669 4.1306 1.8499 H 0 0 0 0 0 0 1.3197 7.3487 0.5744 H 0 0 0 0 0 0 1.3206 9.7110 -0.1532 H 0 0 0 0 0 0 5.5944 9.5392 -0.7133 H 0 0 0 0 0 0 5.5966 7.1801 -0.0056 H 0 0 0 0 0 0 4.2871 11.4368 -1.0999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03573817 > -26.7112 > 7.61458e-05 > 1 > ZINC03573817-1332 $$$$ ZINC03573820 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.7155 -1.8012 9.1542 C 0 0 0 0 0 0 2.8562 -1.6403 10.2736 O 0 0 0 0 0 0 3.0716 -0.5577 11.1017 C 0 0 0 0 0 0 4.2347 0.2503 11.0690 C 0 0 0 0 0 0 4.3609 1.3513 11.9393 C 0 0 0 0 0 0 3.3304 1.6564 12.8486 C 0 0 0 0 0 0 2.1728 0.8576 12.8901 C 0 0 0 0 0 0 2.0492 -0.2455 12.0221 C 0 0 0 0 0 0 0.9503 -1.0107 12.0284 N 0 0 0 0 0 0 -0.6365 -0.4823 11.6543 S 0 0 0 0 0 0 -1.0765 0.3311 12.7978 O 0 0 0 0 0 0 -1.3561 -1.6956 11.2432 O 0 0 0 0 0 0 -0.3773 0.5627 10.2229 C 0 0 0 0 0 0 -0.6073 1.9487 10.3096 C 0 0 0 0 0 0 -0.3601 2.7656 9.1885 C 0 0 0 0 0 0 0.1185 2.1943 7.9909 C 0 0 0 0 0 0 0.3442 0.7990 7.9015 C 0 0 0 0 0 0 0.0971 -0.0131 9.0296 C 0 0 0 0 0 0 0.8934 0.1788 6.6521 C 0 0 0 0 0 0 1.6630 -0.7807 6.6961 O 0 0 0 0 0 0 0.4513 0.6932 5.4992 N 0 0 0 0 0 0 0.8912 0.1843 4.2814 N 0 0 0 0 0 0 0.7477 0.8651 3.0818 C 0 0 0 0 0 0 0.1267 2.0535 2.9606 C 0 0 0 0 0 0 1.3953 0.2182 1.9234 C 0 0 0 0 0 0 2.3038 0.9591 1.1353 C 0 0 0 0 0 0 2.9445 0.3696 0.0281 C 0 0 0 0 0 0 2.6786 -0.9713 -0.3058 C 0 0 0 0 0 0 1.7686 -1.7180 0.4653 C 0 0 0 0 0 0 1.1256 -1.1284 1.5702 C 0 0 0 0 0 0 0.2298 -1.8709 2.2826 O 0 0 0 0 0 0 3.3341 -2.6008 8.5192 H 0 0 0 0 0 0 3.7596 -0.8951 8.5480 H 0 0 0 0 0 0 4.7239 -2.0771 9.4646 H 0 0 0 0 0 0 5.0438 0.0432 10.3859 H 0 0 0 0 0 0 5.2517 1.9623 11.9098 H 0 0 0 0 0 0 3.4269 2.4997 13.5171 H 0 0 0 0 0 0 1.3822 1.0892 13.5904 H 0 0 0 0 0 0 1.1317 -1.8797 11.5487 H 0 0 0 0 0 0 -0.9613 2.3752 11.2374 H 0 0 0 0 0 0 -0.5253 3.8317 9.2540 H 0 0 0 0 0 0 0.3295 2.8409 7.1509 H 0 0 0 0 0 0 0.2843 -1.0777 8.9941 H 0 0 0 0 0 0 -0.2202 1.4437 5.4583 H 0 0 0 0 0 0 1.5407 -0.5981 4.3517 H 0 0 0 0 0 0 -0.3313 2.5629 3.7939 H 0 0 0 0 0 0 0.0648 2.5449 1.9995 H 0 0 0 0 0 0 2.5215 1.9865 1.3876 H 0 0 0 0 0 0 3.6416 0.9457 -0.5635 H 0 0 0 0 0 0 3.1680 -1.4275 -1.1540 H 0 0 0 0 0 0 1.5568 -2.7451 0.2056 H 0 0 0 0 0 0 -0.2065 -1.3406 2.9353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 M END > ZINC03573820 > -15.8498 > 7.18166e-05 > 1 > ZINC03573820-1333 $$$$ ZINC03573821 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.8177 9.5410 3.7804 C 0 0 0 0 0 0 -5.4331 10.6047 3.0680 O 0 0 0 0 0 0 -4.9896 11.8876 3.3162 C 0 0 0 0 0 0 -4.1740 12.2481 4.4168 C 0 0 0 0 0 0 -3.7502 13.5818 4.5815 C 0 0 0 0 0 0 -4.1352 14.5666 3.6519 C 0 0 0 0 0 0 -4.9476 14.2180 2.5573 C 0 0 0 0 0 0 -5.3739 12.8847 2.3955 C 0 0 0 0 0 0 -6.1314 12.5221 1.3525 N 0 0 0 0 0 0 -5.6737 12.6225 -0.2961 S 0 0 0 0 0 0 -5.7004 14.0519 -0.6409 O 0 0 0 0 0 0 -6.5219 11.6426 -0.9884 O 0 0 0 0 0 0 -3.9837 12.0292 -0.2732 C 0 0 0 0 0 0 -2.9236 12.9068 -0.5692 C 0 0 0 0 0 0 -1.5961 12.4389 -0.5067 C 0 0 0 0 0 0 -1.3360 11.1004 -0.1457 C 0 0 0 0 0 0 -2.4025 10.2155 0.1462 C 0 0 0 0 0 0 -3.7301 10.6919 0.0844 C 0 0 0 0 0 0 -2.1454 8.8016 0.5742 C 0 0 0 0 0 0 -2.8665 8.2444 1.4013 O 0 0 0 0 0 0 -1.1284 8.1840 -0.0374 N 0 0 0 0 0 0 -0.8106 6.8589 0.2604 N 0 0 0 0 0 0 -0.1477 6.0068 -0.6088 C 0 0 0 0 0 0 0.4457 6.4279 -1.7434 C 0 0 0 0 0 0 -0.1595 4.5898 -0.1549 C 0 0 0 0 0 0 0.6628 3.6065 -0.7444 C 0 0 0 0 0 0 0.5929 2.2834 -0.2771 C 0 0 0 0 0 0 -0.2975 1.9806 0.7641 C 0 0 0 0 0 0 -1.0792 3.0177 1.2950 C 0 0 0 0 0 0 -1.0133 4.2873 0.8520 N 0 0 0 0 0 0 -3.7309 9.5723 3.6898 H 0 0 0 0 0 0 -5.0923 9.5594 4.8355 H 0 0 0 0 0 0 -5.1526 8.5894 3.3674 H 0 0 0 0 0 0 -3.8628 11.5183 5.1481 H 0 0 0 0 0 0 -3.1290 13.8497 5.4241 H 0 0 0 0 0 0 -3.8115 15.5896 3.7780 H 0 0 0 0 0 0 -5.2461 14.9741 1.8444 H 0 0 0 0 0 0 -6.5446 11.6179 1.5258 H 0 0 0 0 0 0 -3.1365 13.9335 -0.8310 H 0 0 0 0 0 0 -0.7784 13.1120 -0.7226 H 0 0 0 0 0 0 -0.3101 10.7672 -0.0750 H 0 0 0 0 0 0 -4.5599 10.0418 0.3260 H 0 0 0 0 0 0 -0.5713 8.6292 -0.7484 H 0 0 0 0 0 0 -1.3765 6.3875 0.9673 H 0 0 0 0 0 0 0.4412 7.4640 -2.0407 H 0 0 0 0 0 0 0.9495 5.7457 -2.4097 H 0 0 0 0 0 0 1.3516 3.8455 -1.5384 H 0 0 0 0 0 0 1.2139 1.5133 -0.7108 H 0 0 0 0 0 0 -0.3819 0.9758 1.1507 H 0 0 0 0 0 0 -1.7754 2.8242 2.0977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03573821 > -60.2287 > 0.000117961 > 1 > ZINC03573821-1334 $$$$ ZINC03573822 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.6330 2.5266 3.8628 C 0 0 0 0 0 0 -9.8911 2.6403 3.2134 O 0 0 0 0 0 0 -10.6189 3.7951 3.4155 C 0 0 0 0 0 0 -10.3328 4.7500 4.4221 C 0 0 0 0 0 0 -11.1181 5.9138 4.5426 C 0 0 0 0 0 0 -12.1939 6.1359 3.6621 C 0 0 0 0 0 0 -12.4871 5.1915 2.6612 C 0 0 0 0 0 0 -11.7038 4.0261 2.5441 C 0 0 0 0 0 0 -11.9498 3.1211 1.5884 N 0 0 0 0 0 0 -11.8508 3.4014 -0.0993 S 0 0 0 0 0 0 -13.0153 4.2305 -0.4447 O 0 0 0 0 0 0 -11.6389 2.0751 -0.6949 O 0 0 0 0 0 0 -10.3473 4.3630 -0.2506 C 0 0 0 0 0 0 -10.4092 5.7141 -0.6407 C 0 0 0 0 0 0 -9.2231 6.4711 -0.7140 C 0 0 0 0 0 0 -7.9850 5.8756 -0.3942 C 0 0 0 0 0 0 -7.9217 4.5146 -0.0078 C 0 0 0 0 0 0 -9.1145 3.7630 0.0667 C 0 0 0 0 0 0 -6.6215 3.8748 0.3769 C 0 0 0 0 0 0 -6.5644 3.0145 1.2558 O 0 0 0 0 0 0 -5.5507 4.2516 -0.3305 N 0 0 0 0 0 0 -4.3011 3.6928 -0.0741 N 0 0 0 0 0 0 -3.1162 4.1899 -0.5930 C 0 0 0 0 0 0 -3.0484 5.2500 -1.4205 C 0 0 0 0 0 0 -1.9069 3.4897 -0.1156 C 0 0 0 0 0 0 -1.9176 2.0981 0.1052 C 0 0 0 0 0 0 -0.7411 1.4714 0.5493 C 0 0 0 0 0 0 0.4051 2.1367 0.7811 N 0 0 0 0 0 0 0.4179 3.4649 0.5668 C 0 0 0 0 0 0 -0.7037 4.1819 0.1181 C 0 0 0 0 0 0 -8.7516 2.4157 4.9411 H 0 0 0 0 0 0 -8.1160 1.6408 3.4937 H 0 0 0 0 0 0 -7.9953 3.3874 3.6560 H 0 0 0 0 0 0 -9.5171 4.6099 5.1143 H 0 0 0 0 0 0 -10.8950 6.6372 5.3137 H 0 0 0 0 0 0 -12.7972 7.0275 3.7545 H 0 0 0 0 0 0 -13.3149 5.3598 1.9863 H 0 0 0 0 0 0 -11.4832 2.2534 1.8067 H 0 0 0 0 0 0 -11.3660 6.1614 -0.8697 H 0 0 0 0 0 0 -9.2671 7.5117 -1.0028 H 0 0 0 0 0 0 -7.0895 6.4801 -0.4292 H 0 0 0 0 0 0 -9.0957 2.7288 0.3823 H 0 0 0 0 0 0 -5.6036 4.9045 -1.0964 H 0 0 0 0 0 0 -4.2789 2.9728 0.6425 H 0 0 0 0 0 0 -3.9235 5.7837 -1.7549 H 0 0 0 0 0 0 -2.0966 5.6055 -1.7881 H 0 0 0 0 0 0 -2.7981 1.5020 -0.0821 H 0 0 0 0 0 0 -0.7197 0.4051 0.7196 H 0 0 0 0 0 0 1.3509 3.9733 0.7608 H 0 0 0 0 0 0 -0.6327 5.2491 -0.0255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03573822 > -63.6082 > 9.76845e-05 > 1 > ZINC03573822-1335 $$$$ ZINC03573823 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7465 1.7326 -3.7816 C 0 0 0 0 0 0 -1.2814 0.5866 -3.1352 O 0 0 0 0 0 0 -0.6358 -0.6187 -3.3213 C 0 0 0 0 0 0 0.3499 -0.8485 -4.3124 C 0 0 0 0 0 0 0.9735 -2.1078 -4.4171 C 0 0 0 0 0 0 0.6207 -3.1476 -3.5361 C 0 0 0 0 0 0 -0.3594 -2.9292 -2.5505 C 0 0 0 0 0 0 -0.9852 -1.6708 -2.4491 C 0 0 0 0 0 0 -1.9072 -1.4308 -1.5082 N 0 0 0 0 0 0 -1.6421 -1.4812 0.1842 S 0 0 0 0 0 0 -1.5093 -2.9033 0.5346 O 0 0 0 0 0 0 -2.6964 -0.6358 0.7611 O 0 0 0 0 0 0 -0.0619 -0.6564 0.3601 C 0 0 0 0 0 0 1.0695 -1.3807 0.7805 C 0 0 0 0 0 0 2.3158 -0.7301 0.8738 C 0 0 0 0 0 0 2.4246 0.6369 0.5433 C 0 0 0 0 0 0 1.2853 1.3674 0.1262 C 0 0 0 0 0 0 0.0402 0.7083 0.0322 C 0 0 0 0 0 0 1.3887 2.8096 -0.2706 C 0 0 0 0 0 0 0.6902 3.2798 -1.1689 O 0 0 0 0 0 0 2.2358 3.5553 0.4468 N 0 0 0 0 0 0 2.3843 4.9107 0.1807 N 0 0 0 0 0 0 3.4594 5.6554 0.6436 C 0 0 0 0 0 0 4.4552 5.1388 1.3900 C 0 0 0 0 0 0 3.4758 7.0650 0.2090 C 0 0 0 0 0 0 4.6665 7.6803 -0.2335 C 0 0 0 0 0 0 4.6439 9.0306 -0.6231 C 0 0 0 0 0 0 3.4277 9.7284 -0.5520 C 0 0 0 0 0 0 2.2836 9.1647 -0.1245 N 0 0 0 0 0 0 2.3151 7.8708 0.2511 C 0 0 0 0 0 0 -0.8869 1.6806 -4.8617 H 0 0 0 0 0 0 -1.2637 2.6226 -3.4230 H 0 0 0 0 0 0 0.3144 1.8597 -3.5609 H 0 0 0 0 0 0 0.6422 -0.0740 -5.0044 H 0 0 0 0 0 0 1.7236 -2.2763 -5.1765 H 0 0 0 0 0 0 1.0976 -4.1138 -3.6164 H 0 0 0 0 0 0 -0.6332 -3.7281 -1.8753 H 0 0 0 0 0 0 -2.4239 -0.5948 -1.7368 H 0 0 0 0 0 0 0.9746 -2.4308 1.0176 H 0 0 0 0 0 0 3.1892 -1.2848 1.1863 H 0 0 0 0 0 0 3.3943 1.1118 0.5941 H 0 0 0 0 0 0 -0.8396 1.2382 -0.3065 H 0 0 0 0 0 0 2.7571 3.1935 1.2295 H 0 0 0 0 0 0 1.7540 5.2680 -0.5327 H 0 0 0 0 0 0 5.2821 5.7521 1.7189 H 0 0 0 0 0 0 4.4774 4.1044 1.6964 H 0 0 0 0 0 0 5.5896 7.1219 -0.2839 H 0 0 0 0 0 0 5.5392 9.5236 -0.9709 H 0 0 0 0 0 0 3.3726 10.7666 -0.8447 H 0 0 0 0 0 0 1.3765 7.4630 0.5971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 M END > ZINC03573823 > -38.6233 > 6.74666e-05 > 1 > ZINC03573823-1336 $$$$ ZINC03573840 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.5112 5.9444 -3.6987 C 0 0 0 0 0 0 -6.8541 5.5641 -3.4316 O 0 0 0 0 0 0 -7.1202 4.2259 -3.2269 C 0 0 0 0 0 0 -6.2158 3.1822 -3.5428 C 0 0 0 0 0 0 -6.5564 1.8411 -3.2779 C 0 0 0 0 0 0 -7.7992 1.5296 -2.6946 C 0 0 0 0 0 0 -8.7056 2.5595 -2.3816 C 0 0 0 0 0 0 -8.3683 3.9008 -2.6522 C 0 0 0 0 0 0 -9.2078 4.9001 -2.3454 N 0 0 0 0 0 0 -9.7982 5.2799 -0.7765 S 0 0 0 0 0 0 -10.8044 4.2543 -0.4626 O 0 0 0 0 0 0 -10.1358 6.7083 -0.8315 O 0 0 0 0 0 0 -8.3510 5.0479 0.2516 C 0 0 0 0 0 0 -8.3857 4.1467 1.3324 C 0 0 0 0 0 0 -7.2110 3.9053 2.0732 C 0 0 0 0 0 0 -6.0031 4.5347 1.7048 C 0 0 0 0 0 0 -5.9672 5.4229 0.6027 C 0 0 0 0 0 0 -7.1597 5.7119 -0.0910 C 0 0 0 0 0 0 -4.6842 6.0388 0.1354 C 0 0 0 0 0 0 -4.6487 7.1861 -0.3042 O 0 0 0 0 0 0 -3.6487 5.1897 0.1164 N 0 0 0 0 0 0 -2.4292 5.4600 -0.4129 N 0 0 0 0 0 0 -1.6154 4.4899 -0.6595 C 0 0 0 0 0 0 -1.9283 3.0490 -0.5750 C 0 0 0 0 0 0 -3.1214 2.5098 -1.1131 C 0 0 0 0 0 0 -3.3881 1.1304 -1.0146 C 0 0 0 0 0 0 -2.4594 0.2755 -0.3912 C 0 0 0 0 0 0 -1.2608 0.8023 0.1287 C 0 0 0 0 0 0 -0.9962 2.1817 0.0325 C 0 0 0 0 0 0 -0.3490 -0.0135 0.7294 O 0 0 0 0 0 0 -5.4343 7.0316 -3.6778 H 0 0 0 0 0 0 -4.8237 5.5545 -2.9466 H 0 0 0 0 0 0 -5.1931 5.6094 -4.6865 H 0 0 0 0 0 0 -5.2584 3.3875 -3.9964 H 0 0 0 0 0 0 -5.8656 1.0494 -3.5299 H 0 0 0 0 0 0 -8.0644 0.5015 -2.4940 H 0 0 0 0 0 0 -9.6629 2.3192 -1.9397 H 0 0 0 0 0 0 -8.9378 5.7510 -2.8163 H 0 0 0 0 0 0 -9.3099 3.6436 1.5791 H 0 0 0 0 0 0 -7.2342 3.2231 2.9112 H 0 0 0 0 0 0 -5.1065 4.3281 2.2726 H 0 0 0 0 0 0 -7.1534 6.3930 -0.9306 H 0 0 0 0 0 0 -3.7925 4.2410 0.4266 H 0 0 0 0 0 0 -0.5989 4.7519 -0.9561 H 0 0 0 0 0 0 -3.8346 3.1500 -1.6141 H 0 0 0 0 0 0 -4.3037 0.7267 -1.4225 H 0 0 0 0 0 0 -2.6741 -0.7813 -0.3231 H 0 0 0 0 0 0 -0.0731 2.5719 0.4382 H 0 0 0 0 0 0 -0.5906 -0.9271 0.7427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03573840 > -3.17242 > 0.000102274 > 1 > ZINC03573840-1337 $$$$ ZINC03573844 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4723 -3.9636 3.7938 C 0 0 0 0 0 0 -0.5115 -4.9533 3.5256 O 0 0 0 0 0 0 -1.8080 -4.5360 3.3064 C 0 0 0 0 0 0 -2.2833 -3.2374 3.6137 C 0 0 0 0 0 0 -3.6188 -2.8844 3.3367 C 0 0 0 0 0 0 -4.4896 -3.8210 2.7480 C 0 0 0 0 0 0 -4.0269 -5.1145 2.4428 C 0 0 0 0 0 0 -2.6934 -5.4710 2.7270 C 0 0 0 0 0 0 -2.2259 -6.6928 2.4328 N 0 0 0 0 0 0 -2.1784 -7.4145 0.8733 S 0 0 0 0 0 0 -3.5650 -7.7890 0.5574 O 0 0 0 0 0 0 -1.1021 -8.4114 0.9470 O 0 0 0 0 0 0 -1.6624 -6.0566 -0.1732 C 0 0 0 0 0 0 -2.4409 -5.6828 -1.2849 C 0 0 0 0 0 0 -2.0699 -4.5551 -2.0449 C 0 0 0 0 0 0 -0.9492 -3.7865 -1.6654 C 0 0 0 0 0 0 -0.1825 -4.1519 -0.5324 C 0 0 0 0 0 0 -0.5181 -5.3202 0.1812 C 0 0 0 0 0 0 0.9570 -3.3067 -0.0519 C 0 0 0 0 0 0 1.9661 -3.8105 0.4367 O 0 0 0 0 0 0 0.7046 -1.9917 -0.0760 N 0 0 0 0 0 0 1.5004 -1.0351 0.4647 N 0 0 0 0 0 0 1.0191 0.1416 0.6836 C 0 0 0 0 0 0 -0.3985 0.5377 0.5602 C 0 0 0 0 0 0 -1.4465 -0.2587 1.0862 C 0 0 0 0 0 0 -2.7912 0.1434 0.9533 C 0 0 0 0 0 0 -3.0931 1.3553 0.3038 C 0 0 0 0 0 0 -2.0563 2.1555 -0.2013 C 0 0 0 0 0 0 -0.7134 1.7587 -0.0733 C 0 0 0 0 0 0 -2.4001 3.3171 -0.8150 O 0 0 0 0 0 0 -4.3793 1.7877 0.1488 O 0 0 0 0 0 0 0.3277 -3.5170 4.7781 H 0 0 0 0 0 0 1.4597 -4.4254 3.7822 H 0 0 0 0 0 0 0.4713 -3.1775 3.0371 H 0 0 0 0 0 0 -1.6426 -2.4999 4.0722 H 0 0 0 0 0 0 -3.9776 -1.8962 3.5858 H 0 0 0 0 0 0 -5.5161 -3.5557 2.5397 H 0 0 0 0 0 0 -4.6986 -5.8365 1.9987 H 0 0 0 0 0 0 -1.3553 -6.8694 2.9120 H 0 0 0 0 0 0 -3.3178 -6.2603 -1.5412 H 0 0 0 0 0 0 -2.6565 -4.2709 -2.9072 H 0 0 0 0 0 0 -0.6856 -2.9153 -2.2491 H 0 0 0 0 0 0 0.0613 -5.6202 1.0432 H 0 0 0 0 0 0 -0.1852 -1.6758 -0.4290 H 0 0 0 0 0 0 1.7195 0.9210 0.9869 H 0 0 0 0 0 0 -1.2231 -1.1806 1.6052 H 0 0 0 0 0 0 -3.5758 -0.4805 1.3554 H 0 0 0 0 0 0 0.0669 2.3912 -0.4724 H 0 0 0 0 0 0 -3.3489 3.3656 -0.7748 H 0 0 0 0 0 0 -5.0263 1.2048 0.5167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03573844 > -18.8674 > 9.08245e-05 > 1 > ZINC03573844-1338 $$$$ ZINC03573896 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.1300 3.6275 -0.6109 C 0 0 0 0 0 0 1.2454 3.8989 -0.4708 C 0 0 0 0 0 0 1.6928 4.8616 0.4643 C 0 0 0 0 0 0 0.7428 5.5452 1.2538 C 0 0 0 0 0 0 -0.6315 5.2742 1.1137 C 0 0 0 0 0 0 -1.0700 4.3144 0.1807 C 0 0 0 0 0 0 -1.5294 5.9478 1.8875 O 0 0 0 0 0 0 3.1210 5.1688 0.6356 C 0 0 0 0 0 0 4.0337 4.5865 -0.0572 N 0 0 0 0 0 0 5.3190 4.9429 0.1795 N 0 0 0 0 0 0 6.3764 4.4067 -0.4483 C 0 0 0 0 0 0 6.3032 3.4881 -1.2632 O 0 0 0 0 0 0 7.7115 4.9506 -0.0323 C 0 0 0 0 0 0 7.8885 6.3246 0.2629 C 0 0 0 0 0 0 9.1592 6.8206 0.6220 C 0 0 0 0 0 0 10.2656 5.9500 0.6775 C 0 0 0 0 0 0 10.0927 4.5868 0.3705 C 0 0 0 0 0 0 8.8269 4.0861 0.0159 C 0 0 0 0 0 0 11.4966 3.4750 0.3912 S 0 0 0 0 0 0 12.7108 4.2034 0.7873 O 0 0 0 0 0 0 11.1075 2.2149 1.0385 O 0 0 0 0 0 0 11.7035 3.0662 -1.2701 N 0 0 0 0 0 0 11.7202 3.8738 -2.3442 C 0 0 0 0 0 0 11.2520 3.3791 -3.5799 C 0 0 0 0 0 0 11.2483 4.2056 -4.7205 C 0 0 0 0 0 0 11.7197 5.5289 -4.6343 C 0 0 0 0 0 0 12.1986 6.0244 -3.4075 C 0 0 0 0 0 0 12.2013 5.1997 -2.2661 C 0 0 0 0 0 0 11.7136 6.5404 -6.0305 Cl 0 0 0 0 0 0 -0.4620 2.8903 -1.3275 H 0 0 0 0 0 0 1.9548 3.3622 -1.0862 H 0 0 0 0 0 0 1.0604 6.2845 1.9749 H 0 0 0 0 0 0 -2.1213 4.0961 0.0626 H 0 0 0 0 0 0 -2.4288 5.7022 1.7331 H 0 0 0 0 0 0 3.3915 5.9185 1.3812 H 0 0 0 0 0 0 5.4692 5.6483 0.8826 H 0 0 0 0 0 0 7.0578 7.0132 0.1981 H 0 0 0 0 0 0 9.2893 7.8704 0.8441 H 0 0 0 0 0 0 11.2458 6.3191 0.9439 H 0 0 0 0 0 0 8.7204 3.0373 -0.2251 H 0 0 0 0 0 0 11.5115 2.0931 -1.4430 H 0 0 0 0 0 0 10.8819 2.3677 -3.6649 H 0 0 0 0 0 0 10.8826 3.8259 -5.6631 H 0 0 0 0 0 0 12.5684 7.0370 -3.3437 H 0 0 0 0 0 0 12.5877 5.5955 -1.3384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03573896 > -5.83051 > 7.41883e-05 > 1 > ZINC03573896-1339 $$$$ ZINC03573898 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.3754 8.2363 0.8014 C 0 0 0 0 0 0 -7.2943 7.3978 0.4581 C 0 0 0 0 0 0 -6.0186 7.9484 0.1826 C 0 0 0 0 0 0 -5.8465 9.3490 0.2339 C 0 0 0 0 0 0 -6.9290 10.1807 0.5732 C 0 0 0 0 0 0 -8.1934 9.6321 0.8610 C 0 0 0 0 0 0 -6.6906 11.9555 0.6023 S 0 0 0 0 0 0 -7.9408 12.6253 0.9894 O 0 0 0 0 0 0 -5.4148 12.2612 1.2636 O 0 0 0 0 0 0 -6.4287 12.3490 -1.0549 N 0 0 0 0 0 0 -7.1216 11.9579 -2.1381 C 0 0 0 0 0 0 -6.4471 11.8236 -3.3701 C 0 0 0 0 0 0 -7.1449 11.4059 -4.5202 C 0 0 0 0 0 0 -8.5225 11.1275 -4.4472 C 0 0 0 0 0 0 -9.2033 11.2709 -3.2242 C 0 0 0 0 0 0 -8.5065 11.6869 -2.0733 C 0 0 0 0 0 0 -9.3757 10.6143 -5.8548 Cl 0 0 0 0 0 0 -4.8625 7.0794 -0.2153 C 0 0 0 0 0 0 -4.0214 7.4800 -1.0183 O 0 0 0 0 0 0 -4.7879 5.8953 0.4106 N 0 0 0 0 0 0 -3.8116 4.9857 0.1806 N 0 0 0 0 0 0 -3.8300 3.8970 0.8638 C 0 0 0 0 0 0 -2.8179 2.8328 0.7008 C 0 0 0 0 0 0 -2.9529 1.6756 1.5036 C 0 0 0 0 0 0 -2.0301 0.6140 1.4085 C 0 0 0 0 0 0 -0.9546 0.6951 0.5054 C 0 0 0 0 0 0 -0.8118 1.8401 -0.2953 C 0 0 0 0 0 0 -1.7252 2.9048 -0.2092 C 0 0 0 0 0 0 -1.4925 3.9745 -1.0343 O 0 0 0 0 0 0 0.2114 1.9620 -1.1806 O 0 0 0 0 0 0 -9.3477 7.8117 1.0083 H 0 0 0 0 0 0 -7.4612 6.3320 0.3901 H 0 0 0 0 0 0 -4.8873 9.7943 0.0078 H 0 0 0 0 0 0 -9.0155 10.2857 1.1161 H 0 0 0 0 0 0 -5.4964 12.6927 -1.2172 H 0 0 0 0 0 0 -5.3890 12.0287 -3.4454 H 0 0 0 0 0 0 -6.6240 11.2975 -5.4601 H 0 0 0 0 0 0 -10.2623 11.0663 -3.1706 H 0 0 0 0 0 0 -9.0522 11.8060 -1.1489 H 0 0 0 0 0 0 -5.4795 5.6585 1.1045 H 0 0 0 0 0 0 -4.6179 3.7322 1.6007 H 0 0 0 0 0 0 -3.7705 1.5894 2.2049 H 0 0 0 0 0 0 -2.1453 -0.2639 2.0277 H 0 0 0 0 0 0 -0.2419 -0.1131 0.4250 H 0 0 0 0 0 0 -2.1493 4.6541 -0.9114 H 0 0 0 0 0 0 0.0865 2.8126 -1.5893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03573898 > -13.3841 > 0.000100349 > 1 > ZINC03573898-1340 $$$$ ZINC03574148 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0292 6.9328 1.7449 C 0 0 0 0 0 0 0.9942 6.0557 0.9741 C 0 0 0 0 0 0 2.1496 6.6055 0.3839 C 0 0 0 0 0 0 3.0264 5.7835 -0.3488 C 0 0 0 0 0 0 2.7590 4.4057 -0.4976 C 0 0 0 0 0 0 1.5983 3.8523 0.0939 C 0 0 0 0 0 0 0.7247 4.6807 0.8291 C 0 0 0 0 0 0 1.2823 2.3717 -0.0387 C 0 0 0 0 0 0 3.6022 3.6165 -1.1863 N 0 0 0 0 0 0 5.3243 3.5925 -1.1230 S 0 0 0 0 0 0 5.6896 2.2078 -1.4500 O 0 0 0 0 0 0 5.7757 4.7273 -1.9418 O 0 0 0 0 0 0 5.6754 3.9093 0.6038 C 0 0 0 0 0 0 6.5438 4.9563 0.9668 C 0 0 0 0 0 0 6.7501 5.2466 2.3305 C 0 0 0 0 0 0 6.0618 4.5126 3.3192 C 0 0 0 0 0 0 5.1730 3.4740 2.9499 C 0 0 0 0 0 0 5.0169 3.1493 1.5870 C 0 0 0 0 0 0 4.3727 2.7300 3.9743 C 0 0 0 0 0 0 4.1524 1.5259 3.8612 O 0 0 0 0 0 0 3.8416 3.5148 4.9203 N 0 0 0 0 0 0 2.9360 3.1178 5.8488 N 0 0 0 0 0 0 2.2643 4.0088 6.4964 C 0 0 0 0 0 0 2.2731 5.4637 6.2359 C 0 0 0 0 0 0 2.3632 6.3530 7.3276 C 0 0 0 0 0 0 2.3844 7.7451 7.1132 C 0 0 0 0 0 0 2.3078 8.2602 5.8063 C 0 0 0 0 0 0 2.1987 7.3826 4.7106 C 0 0 0 0 0 0 2.1709 5.9910 4.9258 C 0 0 0 0 0 0 2.3367 9.6086 5.6151 O 0 0 0 0 0 0 -0.9366 6.9612 1.2394 H 0 0 0 0 0 0 -0.1233 6.5405 2.7507 H 0 0 0 0 0 0 0.3964 7.9558 1.8286 H 0 0 0 0 0 0 2.3659 7.6599 0.4750 H 0 0 0 0 0 0 3.9010 6.2219 -0.8084 H 0 0 0 0 0 0 -0.1636 4.2615 1.2799 H 0 0 0 0 0 0 2.0921 1.7684 0.3728 H 0 0 0 0 0 0 0.3691 2.1093 0.4960 H 0 0 0 0 0 0 1.1445 2.1036 -1.0865 H 0 0 0 0 0 0 3.2347 2.7170 -1.4460 H 0 0 0 0 0 0 7.0396 5.5302 0.1968 H 0 0 0 0 0 0 7.4242 6.0420 2.6155 H 0 0 0 0 0 0 6.2211 4.7537 4.3612 H 0 0 0 0 0 0 4.3470 2.3563 1.2866 H 0 0 0 0 0 0 4.0253 4.5055 4.8841 H 0 0 0 0 0 0 1.6348 3.6631 7.3173 H 0 0 0 0 0 0 2.4289 5.9734 8.3374 H 0 0 0 0 0 0 2.4623 8.4201 7.9537 H 0 0 0 0 0 0 2.1314 7.7628 3.7019 H 0 0 0 0 0 0 2.0627 5.3312 4.0754 H 0 0 0 0 0 0 2.2815 9.8784 4.7115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03574148 > -5.41416 > 9.91034e-05 > 1 > ZINC03574148-1341 $$$$ ZINC03574154 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.8007 1.2649 -4.0024 C 0 0 0 0 0 0 -6.7411 2.3217 -3.4611 C 0 0 0 0 0 0 -7.7280 1.9858 -2.5130 C 0 0 0 0 0 0 -8.6086 2.9730 -2.0322 C 0 0 0 0 0 0 -8.5104 4.3040 -2.4910 C 0 0 0 0 0 0 -7.5214 4.6424 -3.4452 C 0 0 0 0 0 0 -6.6406 3.6490 -3.9221 C 0 0 0 0 0 0 -7.3814 6.0668 -3.9559 C 0 0 0 0 0 0 -9.3395 5.2516 -2.0190 N 0 0 0 0 0 0 -9.8177 5.5227 -0.3858 S 0 0 0 0 0 0 -10.8656 4.5314 -0.1008 O 0 0 0 0 0 0 -10.0761 6.9667 -0.3082 O 0 0 0 0 0 0 -8.3388 5.1310 0.5447 C 0 0 0 0 0 0 -8.3917 4.1899 1.5903 C 0 0 0 0 0 0 -7.2062 3.8309 2.2628 C 0 0 0 0 0 0 -5.9734 4.3885 1.8638 C 0 0 0 0 0 0 -5.9207 5.3190 0.7977 C 0 0 0 0 0 0 -7.1174 5.7181 0.1685 C 0 0 0 0 0 0 -4.6176 5.8716 0.3075 C 0 0 0 0 0 0 -4.5198 7.0390 -0.0650 O 0 0 0 0 0 0 -3.6432 4.9582 0.2096 N 0 0 0 0 0 0 -2.4268 5.1695 -0.3522 N 0 0 0 0 0 0 -1.6839 4.1580 -0.6510 C 0 0 0 0 0 0 -2.0775 2.7362 -0.5740 C 0 0 0 0 0 0 -3.3213 2.2739 -1.0676 C 0 0 0 0 0 0 -3.6660 0.9121 -0.9660 C 0 0 0 0 0 0 -2.7651 -0.0030 -0.3893 C 0 0 0 0 0 0 -1.5162 0.4461 0.0825 C 0 0 0 0 0 0 -1.1743 1.8085 -0.0136 C 0 0 0 0 0 0 -0.6305 -0.4287 0.6375 O 0 0 0 0 0 0 -5.9770 1.1170 -5.0683 H 0 0 0 0 0 0 -4.7632 1.5716 -3.8668 H 0 0 0 0 0 0 -5.9424 0.3076 -3.5005 H 0 0 0 0 0 0 -7.8259 0.9707 -2.1569 H 0 0 0 0 0 0 -9.3691 2.6979 -1.3150 H 0 0 0 0 0 0 -5.8850 3.9038 -4.6515 H 0 0 0 0 0 0 -7.1853 6.7523 -3.1307 H 0 0 0 0 0 0 -6.5579 6.1573 -4.6646 H 0 0 0 0 0 0 -8.2941 6.3817 -4.4624 H 0 0 0 0 0 0 -9.3649 6.1044 -2.5516 H 0 0 0 0 0 0 -9.3393 3.7479 1.8637 H 0 0 0 0 0 0 -7.2423 3.1172 3.0736 H 0 0 0 0 0 0 -5.0703 4.0962 2.3817 H 0 0 0 0 0 0 -7.0976 6.4314 -0.6432 H 0 0 0 0 0 0 -3.8441 4.0061 0.4736 H 0 0 0 0 0 0 -0.6668 4.3654 -0.9863 H 0 0 0 0 0 0 -4.0158 2.9591 -1.5357 H 0 0 0 0 0 0 -4.6214 0.5691 -1.3359 H 0 0 0 0 0 0 -3.0403 -1.0455 -0.3196 H 0 0 0 0 0 0 -0.2142 2.1394 0.3574 H 0 0 0 0 0 0 -0.9267 -1.3260 0.6549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03574154 > -3.67322 > 6.12606e-05 > 1 > ZINC03574154-1342 $$$$ ZINC03574156 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.7841 -1.9136 4.0408 C 0 0 0 0 0 0 -3.3064 -3.2484 3.5073 C 0 0 0 0 0 0 -4.0691 -3.9574 2.5580 C 0 0 0 0 0 0 -3.6255 -5.2085 2.0894 C 0 0 0 0 0 0 -2.4170 -5.7626 2.5631 C 0 0 0 0 0 0 -1.6498 -5.0513 3.5165 C 0 0 0 0 0 0 -2.0980 -3.7966 3.9799 C 0 0 0 0 0 0 -0.3395 -5.6128 4.0431 C 0 0 0 0 0 0 -1.9868 -6.9536 2.1105 N 0 0 0 0 0 0 -1.9848 -7.5383 0.4891 S 0 0 0 0 0 0 -3.3660 -7.9564 0.2073 O 0 0 0 0 0 0 -0.8631 -8.4851 0.4362 O 0 0 0 0 0 0 -1.5814 -6.0831 -0.4728 C 0 0 0 0 0 0 -2.4000 -5.7025 -1.5531 C 0 0 0 0 0 0 -2.1161 -4.5138 -2.2550 C 0 0 0 0 0 0 -1.0390 -3.6970 -1.8512 C 0 0 0 0 0 0 -0.2309 -4.0718 -0.7504 C 0 0 0 0 0 0 -0.4833 -5.2918 -0.0909 C 0 0 0 0 0 0 0.8698 -3.1866 -0.2523 C 0 0 0 0 0 0 1.9262 -3.6553 0.1665 O 0 0 0 0 0 0 0.5374 -1.8907 -0.1968 N 0 0 0 0 0 0 1.2808 -0.9162 0.3842 N 0 0 0 0 0 0 0.7269 0.2118 0.6762 C 0 0 0 0 0 0 -0.7142 0.5235 0.5793 C 0 0 0 0 0 0 -1.7087 -0.3677 1.0555 C 0 0 0 0 0 0 -3.0764 -0.0481 0.9364 C 0 0 0 0 0 0 -3.4565 1.1773 0.3576 C 0 0 0 0 0 0 -2.4737 2.0724 -0.0933 C 0 0 0 0 0 0 -1.1079 1.7566 0.0171 C 0 0 0 0 0 0 -2.8924 3.2431 -0.6394 O 0 0 0 0 0 0 -4.7682 1.5321 0.2204 O 0 0 0 0 0 0 -3.9821 -1.9874 5.1107 H 0 0 0 0 0 0 -3.0245 -1.1468 3.8867 H 0 0 0 0 0 0 -4.7021 -1.5906 3.5497 H 0 0 0 0 0 0 -5.0044 -3.5583 2.1938 H 0 0 0 0 0 0 -4.2292 -5.7482 1.3734 H 0 0 0 0 0 0 -1.5158 -3.2529 4.7104 H 0 0 0 0 0 0 0.3614 -5.7828 3.2252 H 0 0 0 0 0 0 0.1335 -4.9282 4.7476 H 0 0 0 0 0 0 -0.5098 -6.5580 4.5593 H 0 0 0 0 0 0 -1.2589 -7.3844 2.6547 H 0 0 0 0 0 0 -3.2399 -6.3233 -1.8312 H 0 0 0 0 0 0 -2.7335 -4.2229 -3.0932 H 0 0 0 0 0 0 -0.8391 -2.7825 -2.3923 H 0 0 0 0 0 0 0.1272 -5.5972 0.7469 H 0 0 0 0 0 0 -0.3839 -1.6166 -0.5000 H 0 0 0 0 0 0 1.3784 1.0152 1.0228 H 0 0 0 0 0 0 -1.4279 -1.3017 1.5241 H 0 0 0 0 0 0 -3.8180 -0.7462 1.2953 H 0 0 0 0 0 0 -0.3702 2.4600 -0.3422 H 0 0 0 0 0 0 -3.8424 3.2260 -0.6014 H 0 0 0 0 0 0 -5.3752 0.8825 0.5419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03574156 > -19.4783 > 0.00010363 > 1 > ZINC03574156-1343 $$$$ ZINC03574164 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.5764 -2.1034 -3.8261 C 0 0 0 0 0 0 5.1852 -2.2652 -3.2488 C 0 0 0 0 0 0 4.9193 -3.2992 -2.3255 C 0 0 0 0 0 0 3.6251 -3.4502 -1.7886 C 0 0 0 0 0 0 2.6003 -2.5665 -2.1800 C 0 0 0 0 0 0 2.8575 -1.5361 -3.1067 C 0 0 0 0 0 0 4.1528 -1.3862 -3.6407 C 0 0 0 0 0 0 0.9661 -2.7387 -1.4625 S 0 0 0 0 0 0 0.7064 -4.1676 -1.2264 O 0 0 0 0 0 0 0.0173 -1.9017 -2.2163 O 0 0 0 0 0 0 1.2586 -2.0255 0.0419 O 0 0 0 0 0 0 1.3612 -0.6625 0.0714 C 0 0 0 0 0 0 2.6280 -0.0477 0.0222 C 0 0 0 0 0 0 2.7325 1.3548 0.0337 C 0 0 0 0 0 0 1.5705 2.1557 0.1098 C 0 0 0 0 0 0 0.3057 1.5315 0.1817 C 0 0 0 0 0 0 0.1915 0.1194 0.1666 C 0 0 0 0 0 0 -1.0058 -0.5565 0.2529 O 0 0 0 0 0 0 -2.2027 0.1689 0.0183 C 0 0 0 0 0 0 1.6489 3.6252 0.1208 C 0 0 0 0 0 0 2.7691 4.2483 0.0303 N 0 0 0 0 0 0 2.7350 5.6028 0.0496 N 0 0 0 0 0 0 3.8223 6.3858 -0.0204 C 0 0 0 0 0 0 4.9761 5.9591 -0.0472 O 0 0 0 0 0 0 3.5453 7.8617 0.0210 C 0 0 0 0 0 0 2.4160 8.4145 -0.6285 C 0 0 0 0 0 0 2.1788 9.8029 -0.5883 C 0 0 0 0 0 0 3.0723 10.6528 0.0919 C 0 0 0 0 0 0 4.2068 10.1125 0.7271 C 0 0 0 0 0 0 4.4443 8.7246 0.6850 C 0 0 0 0 0 0 2.8461 11.9718 0.1299 N 0 0 0 0 0 0 6.6679 -2.6712 -4.7524 H 0 0 0 0 0 0 6.7890 -1.0561 -4.0429 H 0 0 0 0 0 0 7.3338 -2.4611 -3.1279 H 0 0 0 0 0 0 5.7044 -3.9794 -2.0263 H 0 0 0 0 0 0 3.4092 -4.2370 -1.0793 H 0 0 0 0 0 0 2.0619 -0.8642 -3.3967 H 0 0 0 0 0 0 4.3498 -0.5950 -4.3506 H 0 0 0 0 0 0 3.5235 -0.6497 -0.0358 H 0 0 0 0 0 0 3.7123 1.8104 -0.0149 H 0 0 0 0 0 0 -0.5747 2.1508 0.2556 H 0 0 0 0 0 0 -2.4048 0.8745 0.8248 H 0 0 0 0 0 0 -2.1669 0.7033 -0.9322 H 0 0 0 0 0 0 -3.0399 -0.5275 -0.0274 H 0 0 0 0 0 0 0.7154 4.1838 0.2083 H 0 0 0 0 0 0 1.8291 6.0343 0.1352 H 0 0 0 0 0 0 1.7302 7.7847 -1.1754 H 0 0 0 0 0 0 1.3105 10.2072 -1.0878 H 0 0 0 0 0 0 4.9049 10.7516 1.2480 H 0 0 0 0 0 0 5.3218 8.3172 1.1679 H 0 0 0 0 0 0 3.5553 12.6010 0.4775 H 0 0 0 0 0 0 2.1391 12.3906 -0.4564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03574164 > 25.0272 > 0.000126416 > 1 > ZINC03574164-1344 $$$$ ZINC03577028 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 11.2606 -4.6323 3.5088 C 0 0 0 0 0 0 11.7118 -4.9411 2.2780 C 0 0 0 0 0 0 12.8429 -5.8658 2.0735 C 0 0 0 0 0 0 13.8118 -5.6078 1.0788 C 0 0 0 0 0 0 14.9000 -6.4813 0.8866 C 0 0 0 0 0 0 15.0433 -7.6363 1.6937 C 0 0 0 0 0 0 14.0801 -7.8883 2.6895 C 0 0 0 0 0 0 12.9938 -7.0133 2.8815 C 0 0 0 0 0 0 16.0723 -8.5441 1.5761 O 0 0 0 0 0 0 17.0659 -8.3076 0.5780 C 0 0 0 0 0 0 18.1053 -9.4298 0.6226 C 0 0 0 0 0 0 19.0686 -9.4336 -0.1338 O 0 0 0 0 0 0 17.9231 -10.3988 1.5120 N 0 0 0 0 0 0 11.1360 -4.4726 1.1076 N 0 0 0 0 0 0 10.0256 -3.6356 1.0826 N 0 0 0 0 0 0 9.4353 -3.3210 -0.0759 C 0 0 0 0 0 0 9.8189 -3.7730 -1.1553 O 0 0 0 0 0 0 8.2242 -2.4392 0.0239 C 0 0 0 0 0 0 7.1589 -2.6078 -0.8871 C 0 0 0 0 0 0 6.0196 -1.7823 -0.8154 C 0 0 0 0 0 0 5.9343 -0.7726 0.1652 C 0 0 0 0 0 0 7.0069 -0.5825 1.0606 C 0 0 0 0 0 0 8.1462 -1.4092 0.9910 C 0 0 0 0 0 0 4.7176 0.1330 0.2286 C 0 0 0 0 0 0 3.5264 -0.5511 -0.1385 O 0 0 0 0 0 0 2.3409 0.1508 -0.1385 C 0 0 0 0 0 0 1.1795 -0.5638 -0.4948 C 0 0 0 0 0 0 -0.0780 0.0696 -0.5235 C 0 0 0 0 0 0 -0.1858 1.4334 -0.1940 C 0 0 0 0 0 0 0.9657 2.1594 0.1635 C 0 0 0 0 0 0 2.2233 1.5247 0.1920 C 0 0 0 0 0 0 11.7377 -5.0346 4.3909 H 0 0 0 0 0 0 10.4193 -3.9778 3.6735 H 0 0 0 0 0 0 13.7334 -4.7250 0.4610 H 0 0 0 0 0 0 15.6123 -6.2372 0.1135 H 0 0 0 0 0 0 14.1741 -8.7644 3.3138 H 0 0 0 0 0 0 12.2666 -7.2371 3.6479 H 0 0 0 0 0 0 16.6191 -8.2871 -0.4172 H 0 0 0 0 0 0 17.5724 -7.3571 0.7525 H 0 0 0 0 0 0 17.1103 -10.3383 2.1074 H 0 0 0 0 0 0 18.5882 -11.1516 1.5663 H 0 0 0 0 0 0 11.4187 -4.8398 0.2034 H 0 0 0 0 0 0 9.6818 -3.3165 1.9739 H 0 0 0 0 0 0 7.2157 -3.3766 -1.6456 H 0 0 0 0 0 0 5.2093 -1.9240 -1.5166 H 0 0 0 0 0 0 6.9600 0.2025 1.8015 H 0 0 0 0 0 0 8.9623 -1.2342 1.6768 H 0 0 0 0 0 0 4.8914 0.9737 -0.4447 H 0 0 0 0 0 0 4.6191 0.5246 1.2424 H 0 0 0 0 0 0 1.2576 -1.6109 -0.7485 H 0 0 0 0 0 0 -0.9584 -0.4925 -0.7988 H 0 0 0 0 0 0 -1.1498 1.9213 -0.2158 H 0 0 0 0 0 0 0.8849 3.2066 0.4161 H 0 0 0 0 0 0 3.0819 2.1158 0.4701 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03577028 > -8.07025 > 7.72431e-05 > 1 > ZINC03577028-1345 $$$$ ZINC03578275 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.3217 -3.0569 1.6275 C 0 0 0 0 0 0 2.6578 -2.3045 0.5623 C 0 0 0 0 0 0 2.3183 -0.8709 0.4835 C 0 0 0 0 0 0 1.0824 -0.3929 0.9694 C 0 0 0 0 0 0 0.7662 0.9775 0.9013 C 0 0 0 0 0 0 1.6763 1.9024 0.3544 C 0 0 0 0 0 0 2.9212 1.4278 -0.1262 C 0 0 0 0 0 0 3.2353 0.0563 -0.0589 C 0 0 0 0 0 0 1.2851 3.2227 0.3279 O 0 0 0 0 0 0 2.1918 4.1811 -0.2187 C 0 0 0 0 0 0 1.5588 5.5727 -0.1507 C 0 0 0 0 0 0 2.1566 6.5627 -0.5538 O 0 0 0 0 0 0 0.3373 5.6657 0.3617 N 0 0 0 0 0 0 3.2943 -2.8060 -0.5622 N 0 0 0 0 0 0 3.6467 -4.1440 -0.7078 N 0 0 0 0 0 0 4.1085 -4.6143 -1.8714 C 0 0 0 0 0 0 4.2452 -3.8922 -2.8593 O 0 0 0 0 0 0 4.4682 -6.1010 -1.9379 C 0 0 0 0 0 0 4.2271 -6.7144 -0.6716 O 0 0 0 0 0 0 4.4943 -8.0589 -0.5405 C 0 0 0 0 0 0 4.9910 -8.8808 -1.5808 C 0 0 0 0 0 0 5.2338 -10.2494 -1.3523 C 0 0 0 0 0 0 4.9918 -10.8331 -0.0896 C 0 0 0 0 0 0 4.4973 -10.0068 0.9426 C 0 0 0 0 0 0 4.2516 -8.6386 0.7191 C 0 0 0 0 0 0 5.2486 -12.2670 0.1445 C 0 0 0 0 0 0 5.8586 -12.7077 1.3411 C 0 0 0 0 0 0 6.1057 -14.0760 1.5672 C 0 0 0 0 0 0 5.7433 -15.0266 0.5953 C 0 0 0 0 0 0 5.1347 -14.6042 -0.6008 C 0 0 0 0 0 0 4.8910 -13.2345 -0.8220 C 0 0 0 0 0 0 2.5420 -4.1112 1.6862 H 0 0 0 0 0 0 1.8144 -2.6220 2.4765 H 0 0 0 0 0 0 0.3612 -1.0798 1.3868 H 0 0 0 0 0 0 -0.1874 1.3223 1.2725 H 0 0 0 0 0 0 3.6578 2.0936 -0.5489 H 0 0 0 0 0 0 4.1977 -0.2793 -0.4170 H 0 0 0 0 0 0 3.1263 4.1960 0.3443 H 0 0 0 0 0 0 2.4165 3.9520 -1.2615 H 0 0 0 0 0 0 -0.1019 4.8133 0.6768 H 0 0 0 0 0 0 -0.1072 6.5662 0.4203 H 0 0 0 0 0 0 3.4006 -2.2381 -1.3974 H 0 0 0 0 0 0 3.5421 -4.7398 0.1008 H 0 0 0 0 0 0 3.8615 -6.5684 -2.7148 H 0 0 0 0 0 0 5.5193 -6.1902 -2.2159 H 0 0 0 0 0 0 5.1975 -8.4896 -2.5650 H 0 0 0 0 0 0 5.6216 -10.8554 -2.1581 H 0 0 0 0 0 0 4.2930 -10.4257 1.9170 H 0 0 0 0 0 0 3.8706 -8.0280 1.5242 H 0 0 0 0 0 0 6.1513 -11.9895 2.0931 H 0 0 0 0 0 0 6.5756 -14.3950 2.4862 H 0 0 0 0 0 0 5.9316 -16.0767 0.7668 H 0 0 0 0 0 0 4.8523 -15.3304 -1.3491 H 0 0 0 0 0 0 4.4146 -12.9273 -1.7415 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03578275 > -13.833 > 0.000113717 > 1 > ZINC03578275-1346 $$$$ ZINC03578625 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5668 1.4014 6.3318 C 0 0 0 0 0 0 1.5180 1.1187 5.2759 C 0 0 0 0 0 0 0.4199 1.9920 5.1206 C 0 0 0 0 0 0 -0.5587 1.7280 4.1416 C 0 0 0 0 0 0 -0.4338 0.5913 3.3198 C 0 0 0 0 0 0 0.6554 -0.2879 3.4735 C 0 0 0 0 0 0 1.6328 -0.0230 4.4536 C 0 0 0 0 0 0 -1.6682 0.2663 2.0616 S 0 0 0 0 0 0 -2.9330 0.8965 2.4682 O 0 0 0 0 0 0 -1.6173 -1.1597 1.7070 O 0 0 0 0 0 0 -1.0661 1.1561 0.7042 N 0 0 2 0 0 0 0.1067 0.6214 -0.0142 C 0 0 0 0 0 0 0.2270 1.2316 -1.4207 C 0 0 0 0 0 0 0.2041 2.7641 -1.3723 C 0 0 0 0 0 0 -1.0829 3.2375 -0.6747 C 0 0 1 0 0 0 -1.9389 2.8829 -1.2511 H 0 0 0 0 0 0 -1.1708 2.6305 0.7399 C 0 0 0 0 0 0 -1.1434 4.7693 -0.6075 C 0 0 0 0 0 0 -0.2535 5.4071 -0.0430 O 0 0 0 0 0 0 -2.1897 5.3722 -1.1832 N 0 0 0 0 0 0 -2.3040 6.7570 -1.1551 N 0 0 0 0 0 0 -3.4655 7.4319 -1.4966 C 0 0 0 0 0 0 -4.5916 6.8205 -1.9115 C 0 0 0 0 0 0 -3.3970 8.8942 -1.3132 C 0 0 0 0 0 0 -2.2392 9.6116 -1.6919 C 0 0 0 0 0 0 -2.1748 11.0088 -1.5275 C 0 0 0 0 0 0 -3.2693 11.7062 -0.9858 C 0 0 0 0 0 0 -4.4311 11.0048 -0.6110 C 0 0 0 0 0 0 -4.4933 9.6074 -0.7778 C 0 0 0 0 0 0 -3.1952 13.0582 -0.8305 O 0 0 0 0 0 0 2.2829 0.9390 7.2775 H 0 0 0 0 0 0 3.5383 1.0056 6.0340 H 0 0 0 0 0 0 2.6776 2.4741 6.4938 H 0 0 0 0 0 0 0.3219 2.8645 5.7509 H 0 0 0 0 0 0 -1.4044 2.3880 4.0143 H 0 0 0 0 0 0 0.7315 -1.1593 2.8395 H 0 0 0 0 0 0 2.4668 -0.7002 4.5721 H 0 0 0 0 0 0 0.0244 -0.4635 -0.0954 H 0 0 0 0 0 0 1.0053 0.8257 0.5697 H 0 0 0 0 0 0 1.1458 0.8862 -1.8961 H 0 0 0 0 0 0 -0.5936 0.8707 -2.0426 H 0 0 0 0 0 0 1.0815 3.1308 -0.8365 H 0 0 0 0 0 0 0.2618 3.1712 -2.3825 H 0 0 0 0 0 0 -0.3822 3.0286 1.3812 H 0 0 0 0 0 0 -2.1182 2.9173 1.1990 H 0 0 0 0 0 0 -2.9312 4.8756 -1.6532 H 0 0 0 0 0 0 -1.5420 7.2427 -0.6902 H 0 0 0 0 0 0 -5.4760 7.3922 -2.1535 H 0 0 0 0 0 0 -4.6653 5.7505 -2.0245 H 0 0 0 0 0 0 -1.3947 9.0955 -2.1243 H 0 0 0 0 0 0 -1.2853 11.5468 -1.8213 H 0 0 0 0 0 0 -5.2803 11.5250 -0.1937 H 0 0 0 0 0 0 -5.3874 9.0810 -0.4784 H 0 0 0 0 0 0 -3.9736 13.4419 -0.4581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03578625 > 15_S_18_17_14_16 > -6.03915 > 0.000103145 > 1 > 11_R_8_17_12 > 15_S_18_17_14_16 > 11_R_8_17_12 > 15_S_18_17_14_16 > ZINC03578625-1347 $$$$ ZINC03580545 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7417 1.8364 -0.4700 C 0 0 0 0 0 0 1.4056 3.2009 -0.5714 C 0 0 0 0 0 0 0.1131 3.6457 -0.2028 C 0 0 0 0 0 0 -0.8422 2.7037 0.2370 C 0 0 0 0 0 0 -0.5045 1.3404 0.3370 C 0 0 0 0 0 0 0.7882 0.9081 -0.0109 C 0 0 0 0 0 0 -1.4239 0.4319 0.7680 O 0 0 0 0 0 0 -0.2736 5.0917 -0.3124 C 0 0 0 0 0 0 -1.4287 5.4162 -0.5847 O 0 0 0 0 0 0 0.7015 5.9658 -0.0200 N 0 0 0 0 0 0 0.5542 7.3124 -0.0551 N 0 0 0 0 0 0 1.5699 8.0281 0.2730 C 0 0 0 0 0 0 1.5247 9.4993 0.2712 C 0 0 0 0 0 0 0.3561 10.2066 -0.0928 C 0 0 0 0 0 0 0.3413 11.6155 -0.0853 C 0 0 0 0 0 0 1.4949 12.3432 0.2863 C 0 0 0 0 0 0 2.6613 11.6361 0.6497 C 0 0 0 0 0 0 2.6760 10.2267 0.6422 C 0 0 0 0 0 0 1.5093 13.8149 0.3037 C 0 0 0 0 0 0 0.4788 14.5125 -0.0167 N 0 0 0 0 0 0 0.5979 15.8615 0.0327 N 0 0 0 0 0 0 -0.3954 16.7179 -0.2504 C 0 0 0 0 0 0 -1.5444 16.3730 -0.5236 O 0 0 0 0 0 0 -0.0393 18.1704 -0.1241 C 0 0 0 0 0 0 1.2431 18.6466 -0.4886 C 0 0 0 0 0 0 1.5506 20.0167 -0.3715 C 0 0 0 0 0 0 0.5783 20.9193 0.0992 C 0 0 0 0 0 0 -0.7046 20.4558 0.4432 C 0 0 0 0 0 0 -1.0137 19.0869 0.3276 C 0 0 0 0 0 0 -1.6425 21.3396 0.8856 O 0 0 0 0 0 0 2.7276 1.4965 -0.7518 H 0 0 0 0 0 0 2.1431 3.8944 -0.9487 H 0 0 0 0 0 0 -1.8352 3.0432 0.4973 H 0 0 0 0 0 0 1.0437 -0.1391 0.0644 H 0 0 0 0 0 0 -2.2770 0.8067 0.9249 H 0 0 0 0 0 0 1.6040 5.6149 0.2564 H 0 0 0 0 0 0 2.5061 7.5500 0.5663 H 0 0 0 0 0 0 -0.5402 9.6739 -0.3808 H 0 0 0 0 0 0 -0.5659 12.1322 -0.3677 H 0 0 0 0 0 0 3.5552 12.1704 0.9380 H 0 0 0 0 0 0 3.5810 9.7082 0.9249 H 0 0 0 0 0 0 2.4353 14.3093 0.6022 H 0 0 0 0 0 0 1.4930 16.2283 0.3124 H 0 0 0 0 0 0 1.9947 17.9733 -0.8746 H 0 0 0 0 0 0 2.5288 20.3806 -0.6502 H 0 0 0 0 0 0 0.8118 21.9706 0.1866 H 0 0 0 0 0 0 -1.9990 18.7237 0.5847 H 0 0 0 0 0 0 -2.4873 20.9451 1.0390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03580545 > 18.6867 > 6.26406e-05 > 1 > ZINC03580545-1348 $$$$ ZINC03586073 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 8.4603 -2.6324 -0.1374 C 0 0 0 0 0 0 7.2134 -1.9843 -0.0399 C 0 0 0 0 0 0 6.0238 -2.7409 0.0150 C 0 0 0 0 0 0 6.0976 -4.1481 -0.0438 C 0 0 0 0 0 0 7.3483 -4.7882 -0.1413 C 0 0 0 0 0 0 8.5467 -4.0416 -0.1880 C 0 0 0 0 0 0 9.8548 -4.7161 -0.2909 C 0 0 0 0 0 0 10.9613 -4.2707 0.4683 C 0 0 0 0 0 0 12.2112 -4.9138 0.3715 C 0 0 0 0 0 0 12.3718 -6.0137 -0.4894 C 0 0 0 0 0 0 11.2816 -6.4688 -1.2517 C 0 0 0 0 0 0 10.0329 -5.8238 -1.1514 C 0 0 0 0 0 0 13.5716 -6.6321 -0.5840 F 0 0 0 0 0 0 4.7171 -2.0662 0.1039 C 0 0 0 0 0 0 3.5068 -2.5719 -0.1649 C 0 0 0 0 0 0 2.5636 -1.6064 0.1332 N 0 0 0 0 0 0 1.2192 -1.7237 -0.0046 C 0 0 0 0 0 0 0.6533 -2.7308 -0.4353 O 0 0 0 0 0 0 0.5111 -0.4824 0.4307 C 0 0 0 0 0 0 1.2711 0.5660 0.8939 C 0 0 0 0 0 0 2.6476 0.6473 1.0179 N 0 0 0 0 0 0 3.2132 -0.4593 0.6256 C 0 0 0 0 0 0 4.5541 -0.7852 0.5970 N 0 0 0 0 0 0 5.3107 -0.2227 0.9518 H 0 0 0 0 0 0 0.3750 1.5763 1.2284 N 0 0 0 0 0 0 -0.8421 1.0745 0.9471 C 0 0 0 0 0 0 -0.8438 -0.1649 0.4598 N 0 0 0 0 0 0 0.6783 2.8913 1.7697 C 0 0 0 0 0 0 0.5540 3.8632 0.7704 O 0 0 0 0 0 0 1.5086 3.8481 -0.2964 C 0 0 0 0 0 0 0.9767 4.8249 -1.3596 C 0 0 0 0 0 0 0.8485 6.1089 -0.7805 O 0 0 0 0 0 0 2.9708 4.1086 0.1472 C 0 0 0 0 0 0 3.1254 5.4143 0.6627 O 0 0 0 0 0 0 9.3604 -2.0369 -0.1885 H 0 0 0 0 0 0 7.1860 -0.9054 -0.0227 H 0 0 0 0 0 0 5.2018 -4.7505 -0.0053 H 0 0 0 0 0 0 7.3847 -5.8677 -0.1709 H 0 0 0 0 0 0 10.8533 -3.4331 1.1416 H 0 0 0 0 0 0 13.0493 -4.5676 0.9579 H 0 0 0 0 0 0 11.4077 -7.3122 -1.9141 H 0 0 0 0 0 0 9.2086 -6.1809 -1.7511 H 0 0 0 0 0 0 3.1929 -3.5398 -0.5317 H 0 0 0 0 0 0 -1.7503 1.6389 1.1013 H 0 0 0 0 0 0 -0.0489 3.1069 2.5528 H 0 0 0 0 0 0 1.6652 2.8849 2.2320 H 0 0 0 0 0 0 1.4911 2.8618 -0.7613 H 0 0 0 0 0 0 1.6457 4.8706 -2.2200 H 0 0 0 0 0 0 0.0021 4.4954 -1.7223 H 0 0 0 0 0 0 0.3214 5.9872 0.0024 H 0 0 0 0 0 0 3.3242 3.3783 0.8732 H 0 0 0 0 0 0 3.6257 4.0129 -0.7192 H 0 0 0 0 0 0 2.5123 5.9680 0.1811 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03586073 > 49.7583 > 0.000122395 > 1 > ZINC03586073-1349 $$$$ ZINC03586075 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 8.8517 -3.2862 -0.4865 C 0 0 0 0 0 0 7.6530 -2.5481 -0.4373 C 0 0 0 0 0 0 6.4420 -3.1856 -0.0947 C 0 0 0 0 0 0 6.4440 -4.5685 0.1820 C 0 0 0 0 0 0 7.6470 -5.2991 0.1306 C 0 0 0 0 0 0 8.8672 -4.6699 -0.2025 C 0 0 0 0 0 0 10.1252 -5.4387 -0.2563 C 0 0 0 0 0 0 11.3231 -4.9052 0.2708 C 0 0 0 0 0 0 12.5252 -5.6370 0.2199 C 0 0 0 0 0 0 12.5468 -6.9166 -0.3616 C 0 0 0 0 0 0 11.3630 -7.4633 -0.8916 C 0 0 0 0 0 0 10.1633 -6.7269 -0.8369 C 0 0 0 0 0 0 13.7155 -7.6160 -0.4066 O 0 0 0 0 0 0 5.1843 -2.4195 -0.0548 C 0 0 0 0 0 0 3.9307 -2.8882 -0.0909 C 0 0 0 0 0 0 3.0689 -1.8167 0.0505 N 0 0 0 0 0 0 1.7136 -1.8693 0.0610 C 0 0 0 0 0 0 1.0619 -2.9089 -0.0642 O 0 0 0 0 0 0 1.1118 -0.5153 0.2468 C 0 0 0 0 0 0 1.9628 0.5576 0.3800 C 0 0 0 0 0 0 3.3479 0.5687 0.3719 N 0 0 0 0 0 0 3.8176 -0.6347 0.2011 C 0 0 0 0 0 0 5.1320 -1.0515 0.1356 N 0 0 0 0 0 0 5.9450 -0.4724 0.2667 H 0 0 0 0 0 0 1.1524 1.6774 0.5358 N 0 0 0 0 0 0 -0.1088 1.2069 0.4927 C 0 0 0 0 0 0 -0.2175 -0.1106 0.3224 N 0 0 0 0 0 0 1.5720 3.0538 0.7243 C 0 0 0 0 0 0 0.7257 3.8771 -0.0123 O 0 0 0 0 0 0 1.0364 5.2561 0.1178 C 0 0 0 0 0 0 -0.0094 6.0689 -0.6564 C 0 0 0 0 0 0 -1.1497 6.2870 0.1522 O 0 0 0 0 0 0 9.7686 -2.7845 -0.7604 H 0 0 0 0 0 0 7.6768 -1.4965 -0.6792 H 0 0 0 0 0 0 5.5299 -5.0803 0.4452 H 0 0 0 0 0 0 7.6307 -6.3548 0.3600 H 0 0 0 0 0 0 11.3247 -3.9278 0.7298 H 0 0 0 0 0 0 13.4320 -5.2164 0.6298 H 0 0 0 0 0 0 11.3612 -8.4437 -1.3442 H 0 0 0 0 0 0 9.2650 -7.1556 -1.2561 H 0 0 0 0 0 0 13.6374 -8.4651 -0.8125 H 0 0 0 0 0 0 3.5359 -3.8901 -0.1912 H 0 0 0 0 0 0 -0.9682 1.8547 0.5894 H 0 0 0 0 0 0 1.5124 3.2811 1.7896 H 0 0 0 0 0 0 2.6030 3.1569 0.3829 H 0 0 0 0 0 0 1.0762 5.5671 1.1635 H 0 0 0 0 0 0 2.0239 5.4317 -0.3117 H 0 0 0 0 0 0 0.4026 7.0413 -0.9287 H 0 0 0 0 0 0 -0.2829 5.5622 -1.5830 H 0 0 0 0 0 0 -1.8602 6.5819 -0.3964 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03586075 > 41.1276 > 9.7712e-05 > 1 > ZINC03586075-1350 $$$$ ZINC03586078 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 11.2461 -7.6630 -0.1006 C 0 0 0 0 0 0 10.0534 -6.9202 0.0001 C 0 0 0 0 0 0 10.0429 -5.5262 -0.2303 C 0 0 0 0 0 0 11.2615 -4.8941 -0.5646 C 0 0 0 0 0 0 12.4566 -5.6324 -0.6669 C 0 0 0 0 0 0 12.4558 -7.0238 -0.4376 C 0 0 0 0 0 0 13.7386 -7.8331 -0.5337 C 0 0 0 0 0 0 14.6732 -7.3016 -1.4518 O 0 0 0 0 0 0 8.7923 -4.7506 -0.1242 C 0 0 0 0 0 0 8.7767 -3.4842 0.5016 C 0 0 0 0 0 0 7.5851 -2.7401 0.6056 C 0 0 0 0 0 0 6.3818 -3.2520 0.0761 C 0 0 0 0 0 0 6.3836 -4.5195 -0.5425 C 0 0 0 0 0 0 7.5796 -5.2566 -0.6425 C 0 0 0 0 0 0 5.1316 -2.4823 0.1944 C 0 0 0 0 0 0 3.8741 -2.9268 0.0777 C 0 0 0 0 0 0 3.0250 -1.8411 0.1833 N 0 0 0 0 0 0 1.6701 -1.8697 0.1259 C 0 0 0 0 0 0 1.0067 -2.8987 -0.0236 O 0 0 0 0 0 0 1.0844 -0.5031 0.2649 C 0 0 0 0 0 0 1.9473 0.5573 0.4196 C 0 0 0 0 0 0 3.3314 0.5449 0.4747 N 0 0 0 0 0 0 3.7867 -0.6699 0.3522 C 0 0 0 0 0 0 5.0953 -1.1094 0.3492 N 0 0 0 0 0 0 5.9166 -0.5281 0.3840 H 0 0 0 0 0 0 1.1506 1.6932 0.5202 N 0 0 0 0 0 0 -0.1154 1.2435 0.4266 C 0 0 0 0 0 0 -0.2396 -0.0745 0.2724 N 0 0 0 0 0 0 1.5855 3.0652 0.7056 C 0 0 0 0 0 0 0.7890 3.8903 -0.0828 O 0 0 0 0 0 0 1.1217 5.2652 0.0351 C 0 0 0 0 0 0 0.1279 6.0829 -0.8002 C 0 0 0 0 0 0 -1.0421 6.3397 -0.0473 O 0 0 0 0 0 0 11.2276 -8.7271 0.0837 H 0 0 0 0 0 0 9.1387 -7.4289 0.2670 H 0 0 0 0 0 0 11.2847 -3.8318 -0.7575 H 0 0 0 0 0 0 13.3763 -5.1291 -0.9287 H 0 0 0 0 0 0 14.1964 -7.8822 0.4550 H 0 0 0 0 0 0 13.5027 -8.8561 -0.8304 H 0 0 0 0 0 0 15.4308 -7.8660 -1.4746 H 0 0 0 0 0 0 9.6878 -3.0823 0.9208 H 0 0 0 0 0 0 7.6080 -1.7847 1.1072 H 0 0 0 0 0 0 5.4753 -4.9343 -0.9545 H 0 0 0 0 0 0 7.5647 -6.2191 -1.1332 H 0 0 0 0 0 0 3.4693 -3.9162 -0.0864 H 0 0 0 0 0 0 -0.9667 1.9074 0.4732 H 0 0 0 0 0 0 1.4811 3.3119 1.7631 H 0 0 0 0 0 0 2.6329 3.1447 0.4107 H 0 0 0 0 0 0 1.1216 5.5958 1.0755 H 0 0 0 0 0 0 2.1306 5.4131 -0.3532 H 0 0 0 0 0 0 0.5714 7.0413 -1.0725 H 0 0 0 0 0 0 -0.1149 5.5632 -1.7281 H 0 0 0 0 0 0 -1.7222 6.6354 -0.6329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03586078 > 46.5274 > 0.00010453 > 1 > ZINC03586078-1351 $$$$ ZINC03588543 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.0194 -2.4617 1.2171 C 0 0 0 0 0 0 8.9958 -1.7689 0.6823 C 0 0 0 0 0 0 8.9730 -0.2896 0.5305 C 0 0 0 0 0 0 10.1379 0.4937 0.6420 C 0 0 0 0 0 0 10.0404 1.8852 0.4900 C 0 0 0 0 0 0 8.7843 2.4560 0.2333 C 0 0 0 0 0 0 7.6577 1.6161 0.1385 C 0 0 0 0 0 0 7.7655 0.2750 0.2868 N 0 0 0 0 0 0 6.2924 2.1418 -0.1329 C 0 0 0 0 0 0 6.0360 3.3956 -0.5545 C 0 0 0 0 0 0 5.2808 1.2091 0.1152 N 0 0 0 0 0 0 3.9508 1.5163 0.0674 N 0 0 0 0 0 0 3.0813 0.5654 0.0789 C 0 0 0 0 0 0 1.6164 0.7609 0.1708 C 0 0 0 0 0 0 0.7201 -0.3265 0.2525 C 0 0 0 0 0 0 -0.6561 -0.0670 0.3389 C 0 0 0 0 0 0 -1.1736 1.1747 0.3476 N 0 0 0 0 0 0 -0.3218 2.2136 0.2724 C 0 0 0 0 0 0 1.0696 2.0599 0.1831 C 0 0 0 0 0 0 3.4712 -0.7476 -0.0554 O 0 0 0 0 0 0 7.8428 -2.3862 0.1971 N 0 0 0 0 0 0 7.5718 -3.7126 0.3011 N 0 0 0 0 0 0 6.3976 -4.0921 -0.0686 C 0 0 0 0 0 0 5.9120 -5.4831 -0.0592 C 0 0 0 0 0 0 6.8153 -6.5570 -0.1563 C 0 0 0 0 0 0 6.3151 -7.8672 -0.1543 C 0 0 0 0 0 0 5.0024 -8.1493 -0.0625 N 0 0 0 0 0 0 4.1374 -7.1252 0.0432 C 0 0 0 0 0 0 4.5344 -5.7773 0.0438 C 0 0 0 0 0 0 5.4658 -3.2043 -0.5666 O 0 0 0 0 0 0 9.9828 -3.5380 1.2922 H 0 0 0 0 0 0 10.9061 -1.9773 1.5926 H 0 0 0 0 0 0 11.1011 0.0453 0.8280 H 0 0 0 0 0 0 10.9196 2.5079 0.5691 H 0 0 0 0 0 0 8.7015 3.5259 0.1259 H 0 0 0 0 0 0 6.8204 4.1104 -0.7424 H 0 0 0 0 0 0 5.0244 3.7318 -0.7251 H 0 0 0 0 0 0 5.5778 0.3413 0.5590 H 0 0 0 0 0 0 1.0719 -1.3469 0.2534 H 0 0 0 0 0 0 -1.3629 -0.8811 0.4031 H 0 0 0 0 0 0 -0.7641 3.1988 0.2833 H 0 0 0 0 0 0 1.7075 2.9300 0.1261 H 0 0 0 0 0 0 4.3422 -0.6750 -0.4094 H 0 0 0 0 0 0 7.1051 -1.7926 -0.1758 H 0 0 0 0 0 0 7.8789 -6.3786 -0.2317 H 0 0 0 0 0 0 6.9852 -8.7108 -0.2306 H 0 0 0 0 0 0 3.0936 -7.3877 0.1334 H 0 0 0 0 0 0 3.7804 -5.0141 0.1666 H 0 0 0 0 0 0 4.7462 -3.7686 -0.8091 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03588543 > -146.839 > 5.51529e-05 > 1 > ZINC03588543-1352 $$$$ ZINC03596383 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.0527 4.6695 0.1325 C 0 0 0 0 0 0 -2.1077 3.6344 0.2639 C 0 0 0 0 0 0 -2.5291 2.3323 0.5946 C 0 0 0 0 0 0 -3.8989 2.0606 0.8041 C 0 0 0 0 0 0 -4.8433 3.0993 0.6572 C 0 0 0 0 0 0 -4.4208 4.4004 0.3234 C 0 0 0 0 0 0 -4.3602 0.6683 1.2078 C 0 0 0 0 0 0 -3.6159 0.1642 2.3557 N 0 0 0 0 0 0 -2.6319 -0.7651 2.4381 C 0 0 0 0 0 0 -2.2227 -0.9672 3.6967 N 0 0 0 0 0 0 -2.9434 -0.1011 4.4826 N 0 0 0 0 0 0 -3.7456 0.5440 3.6408 C 0 0 0 0 0 0 -4.8543 1.8067 4.1541 S 0 0 0 0 0 0 -3.5792 3.0577 4.5368 C 0 0 0 0 0 0 -3.9420 4.4871 4.1335 C 0 0 0 0 0 0 -3.0699 5.3521 4.1617 O 0 0 0 0 0 0 -5.2193 4.7007 3.7729 N 0 0 0 0 0 0 -5.8418 5.8763 3.2759 C 0 0 0 0 0 0 -5.3095 7.1774 3.4380 C 0 0 0 0 0 0 -5.9892 8.2949 2.9149 C 0 0 0 0 0 0 -7.2079 8.1317 2.2176 C 0 0 0 0 0 0 -7.7508 6.8370 2.0830 C 0 0 0 0 0 0 -7.0740 5.7191 2.6076 C 0 0 0 0 0 0 -7.9498 9.3121 1.6621 C 0 0 0 0 0 0 -9.1699 9.3236 1.5541 O 0 0 0 0 0 0 -7.2048 10.3168 1.2204 N 0 0 0 0 0 0 -2.0257 -1.5121 1.3340 C 0 0 0 0 0 0 -1.2416 -2.6339 1.3197 C 0 0 0 0 0 0 -0.9323 -2.9027 -0.0428 C 0 0 0 0 0 0 -1.5472 -1.9215 -0.7660 C 0 0 0 0 0 0 -2.2149 -1.0681 0.0575 O 0 0 0 0 0 0 -2.7280 5.6707 -0.1112 H 0 0 0 0 0 0 -1.0575 3.8418 0.1167 H 0 0 0 0 0 0 -1.7916 1.5492 0.6960 H 0 0 0 0 0 0 -5.8956 2.9103 0.8123 H 0 0 0 0 0 0 -5.1445 5.1975 0.2274 H 0 0 0 0 0 0 -5.4169 0.6902 1.4767 H 0 0 0 0 0 0 -4.2913 -0.0139 0.3641 H 0 0 0 0 0 0 -3.3564 3.0273 5.6032 H 0 0 0 0 0 0 -2.6532 2.8055 4.0179 H 0 0 0 0 0 0 -5.7811 3.8621 3.7763 H 0 0 0 0 0 0 -4.3856 7.3446 3.9710 H 0 0 0 0 0 0 -5.5697 9.2776 3.0701 H 0 0 0 0 0 0 -8.6948 6.7032 1.5729 H 0 0 0 0 0 0 -7.5104 4.7387 2.4849 H 0 0 0 0 0 0 -6.2022 10.2516 1.2637 H 0 0 0 0 0 0 -7.6750 11.1091 0.8153 H 0 0 0 0 0 0 -0.9305 -3.1860 2.1953 H 0 0 0 0 0 0 -0.3329 -3.7087 -0.4418 H 0 0 0 0 0 0 -1.6076 -1.6909 -1.8206 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 M END > ZINC03596383 > -27.4394 > 0.000107062 > 1 > ZINC03596383-1353 $$$$ ZINC03599427 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.5798 4.2280 0.0957 C 0 0 0 0 0 0 5.5698 4.2370 1.0767 C 0 0 0 0 0 0 5.1722 3.0336 1.6899 C 0 0 0 0 0 0 5.7794 1.8140 1.3204 C 0 0 0 0 0 0 6.7987 1.8109 0.3438 C 0 0 0 0 0 0 7.1952 3.0153 -0.2689 C 0 0 0 0 0 0 5.3366 0.5111 1.9765 C 0 0 0 0 0 0 4.1388 -0.2084 1.2916 C 0 0 1 0 0 0 2.8266 0.5543 1.4983 C 0 0 0 0 0 0 2.3835 0.9041 2.5952 O 0 0 0 0 0 0 2.2899 0.8246 0.3077 N 0 0 0 0 0 0 3.1171 0.4762 -0.6831 C 0 0 0 0 0 0 2.9503 0.6861 -1.8810 O 0 0 0 0 0 0 4.1955 -0.1057 -0.1589 N 0 0 0 0 0 0 1.0775 1.6216 0.1162 C 0 0 0 0 0 0 -0.1555 0.7232 -0.0151 C 0 0 0 0 0 0 -0.0262 -0.4995 -0.0741 O 0 0 0 0 0 0 -1.3360 1.3643 -0.0429 N 0 0 0 0 0 0 -2.6448 0.8235 -0.1620 C 0 0 0 0 0 0 -2.9190 -0.4411 -0.7354 C 0 0 0 0 0 0 -4.2452 -0.9046 -0.8385 C 0 0 0 0 0 0 -5.3191 -0.1144 -0.3698 C 0 0 0 0 0 0 -5.0464 1.1586 0.1727 C 0 0 0 0 0 0 -3.7209 1.6236 0.2764 C 0 0 0 0 0 0 -6.7381 -0.5892 -0.4805 C 0 0 0 0 0 0 -7.6751 0.1846 -0.6343 O 0 0 0 0 0 0 -6.9310 -1.8924 -0.3263 N 0 0 0 0 0 0 3.9793 -1.6532 1.7990 C 0 0 0 0 0 0 3.8555 -1.9049 3.1868 C 0 0 0 0 0 0 3.7216 -3.2192 3.6735 C 0 0 0 0 0 0 3.7116 -4.3040 2.7785 C 0 0 0 0 0 0 3.8336 -4.0713 1.3967 C 0 0 0 0 0 0 3.9677 -2.7568 0.9093 C 0 0 0 0 0 0 6.8850 5.1517 -0.3745 H 0 0 0 0 0 0 5.1011 5.1683 1.3604 H 0 0 0 0 0 0 4.3968 3.0519 2.4435 H 0 0 0 0 0 0 7.2787 0.8865 0.0566 H 0 0 0 0 0 0 7.9729 3.0096 -1.0191 H 0 0 0 0 0 0 5.1149 0.7063 3.0269 H 0 0 0 0 0 0 6.1946 -0.1622 1.9856 H 0 0 0 0 0 0 4.9796 -0.4086 -0.7099 H 0 0 0 0 0 0 1.1632 2.2374 -0.7806 H 0 0 0 0 0 0 0.9377 2.3089 0.9521 H 0 0 0 0 0 0 -1.2901 2.3606 0.0934 H 0 0 0 0 0 0 -2.1261 -1.0682 -1.1159 H 0 0 0 0 0 0 -4.4267 -1.8658 -1.2958 H 0 0 0 0 0 0 -5.8628 1.7807 0.5131 H 0 0 0 0 0 0 -3.5434 2.6002 0.7023 H 0 0 0 0 0 0 -6.1470 -2.4920 -0.1324 H 0 0 0 0 0 0 -7.8758 -2.2372 -0.3633 H 0 0 0 0 0 0 3.8479 -1.0860 3.8923 H 0 0 0 0 0 0 3.6206 -3.3940 4.7350 H 0 0 0 0 0 0 3.6048 -5.3126 3.1508 H 0 0 0 0 0 0 3.8201 -4.9031 0.7072 H 0 0 0 0 0 0 4.0529 -2.6184 -0.1582 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03599427 > 8_R_14_9_28_7 > -47.7981 > 6.22761e-05 > 1 > 8_R_14_9_28_7 > 8_R_14_9_28_7 > ZINC03599427-1354 $$$$ ZINC03599428 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.3815 -2.6188 -0.6375 C 0 0 0 0 0 0 7.2946 -2.8320 -1.5066 C 0 0 0 0 0 0 6.1777 -1.9748 -1.4635 C 0 0 0 0 0 0 6.1408 -0.9023 -0.5459 C 0 0 0 0 0 0 7.2414 -0.6832 0.3117 C 0 0 0 0 0 0 8.3553 -1.5425 0.2689 C 0 0 0 0 0 0 4.9142 0.0026 -0.4648 C 0 0 0 0 0 0 3.8658 -0.4031 0.6136 C 0 0 2 0 0 0 4.4064 -0.1419 2.0242 C 0 0 0 0 0 0 4.6863 0.9705 2.4717 O 0 0 0 0 0 0 4.5539 -1.3100 2.6530 N 0 0 0 0 0 0 4.1165 -2.3223 1.8983 C 0 0 0 0 0 0 4.1231 -3.5081 2.2196 O 0 0 0 0 0 0 3.7279 -1.8488 0.7168 N 0 0 0 0 0 0 5.0088 -1.4535 4.0390 C 0 0 0 0 0 0 6.4945 -1.8177 4.0648 C 0 0 0 0 0 0 7.2900 -1.0503 4.5977 O 0 0 0 0 0 0 6.8222 -2.9774 3.4670 N 0 0 0 0 0 0 8.0964 -3.5289 3.1687 C 0 0 0 0 0 0 9.3222 -3.0216 3.6629 C 0 0 0 0 0 0 10.5421 -3.6168 3.2858 C 0 0 0 0 0 0 10.5583 -4.7356 2.4224 C 0 0 0 0 0 0 9.3363 -5.2383 1.9303 C 0 0 0 0 0 0 8.1162 -4.6450 2.3066 C 0 0 0 0 0 0 11.8497 -5.3642 1.9897 C 0 0 0 0 0 0 11.9815 -5.8925 0.8924 O 0 0 0 0 0 0 12.8228 -5.3803 2.8910 N 0 0 0 0 0 0 2.5241 0.3256 0.4156 C 0 0 0 0 0 0 1.3047 -0.3852 0.2810 C 0 0 0 0 0 0 0.0904 0.3011 0.0862 C 0 0 0 0 0 0 0.0751 1.7060 0.0205 C 0 0 0 0 0 0 1.2769 2.4248 0.1502 C 0 0 0 0 0 0 2.4910 1.7392 0.3440 C 0 0 0 0 0 0 9.2359 -3.2809 -0.6617 H 0 0 0 0 0 0 7.3190 -3.6563 -2.2046 H 0 0 0 0 0 0 5.3482 -2.1517 -2.1327 H 0 0 0 0 0 0 7.2354 0.1347 1.0196 H 0 0 0 0 0 0 9.1874 -1.3830 0.9402 H 0 0 0 0 0 0 4.4351 0.0028 -1.4445 H 0 0 0 0 0 0 5.2474 1.0297 -0.3067 H 0 0 0 0 0 0 3.4257 -2.4331 -0.0440 H 0 0 0 0 0 0 4.8544 -0.5290 4.5988 H 0 0 0 0 0 0 4.4370 -2.2241 4.5583 H 0 0 0 0 0 0 6.0337 -3.4880 3.0896 H 0 0 0 0 0 0 9.3579 -2.1692 4.3238 H 0 0 0 0 0 0 11.4639 -3.1918 3.6539 H 0 0 0 0 0 0 9.3369 -6.0824 1.2547 H 0 0 0 0 0 0 7.1951 -5.0452 1.9074 H 0 0 0 0 0 0 12.6608 -4.9959 3.8061 H 0 0 0 0 0 0 13.6912 -5.8224 2.6394 H 0 0 0 0 0 0 1.2738 -1.4635 0.3261 H 0 0 0 0 0 0 -0.8329 -0.2516 -0.0124 H 0 0 0 0 0 0 -0.8572 2.2322 -0.1268 H 0 0 0 0 0 0 1.2683 3.5045 0.1050 H 0 0 0 0 0 0 3.4007 2.3135 0.4517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03599428 > 8_S_14_9_28_7 > -50.7215 > 0.00014425 > 1 > 8_S_14_9_28_7 > 8_S_14_9_28_7 > ZINC03599428-1355 $$$$ ZINC03600294 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.3375 -1.8031 -3.2338 C 0 0 0 0 0 0 -1.0114 -2.0720 -2.8009 O 0 0 0 0 0 0 -0.2706 -1.0380 -2.2620 C 0 0 0 0 0 0 -0.8110 0.2488 -2.0047 C 0 0 0 0 0 0 -0.0076 1.2738 -1.4701 C 0 0 0 0 0 0 1.3477 1.0325 -1.1865 C 0 0 0 0 0 0 1.8951 -0.2391 -1.4333 C 0 0 0 0 0 0 1.0956 -1.2763 -1.9605 C 0 0 0 0 0 0 1.7188 -2.5800 -2.1905 C 0 0 0 0 0 0 2.8620 -2.7400 -2.8747 N 0 0 0 0 0 0 3.1412 -4.1031 -2.8792 N 0 0 0 0 0 0 2.1567 -4.6793 -2.1867 C 0 0 0 0 0 0 1.2810 -3.7704 -1.7426 N 0 0 0 0 0 0 0.1322 -4.0273 -0.9589 N 0 0 0 0 0 0 1.9817 -6.4027 -1.8631 S 0 0 0 0 0 0 3.3975 -7.0201 -2.8376 C 0 0 0 0 0 0 3.5439 -8.5408 -2.8232 C 0 0 0 0 0 0 4.1244 -9.0985 -3.7508 O 0 0 0 0 0 0 3.0163 -9.1728 -1.7632 N 0 0 0 0 0 0 2.9012 -10.5588 -1.4831 C 0 0 0 0 0 0 3.6621 -11.5659 -2.1236 C 0 0 0 0 0 0 3.4796 -12.9185 -1.7752 C 0 0 0 0 0 0 2.5447 -13.2746 -0.7847 C 0 0 0 0 0 0 1.7928 -12.2755 -0.1381 C 0 0 0 0 0 0 1.9692 -10.9208 -0.4859 C 0 0 0 0 0 0 1.2461 -9.9451 0.1535 O 0 0 0 0 0 0 -0.0841 -9.8338 -0.1606 C 0 0 0 0 0 0 -0.5119 -9.6418 -1.4932 C 0 0 0 0 0 0 -1.8838 -9.5132 -1.7850 C 0 0 0 0 0 0 -2.8336 -9.5706 -0.7465 C 0 0 0 0 0 0 -2.4100 -9.7543 0.5842 C 0 0 0 0 0 0 -1.0376 -9.8829 0.8753 C 0 0 0 0 0 0 -2.7556 -2.7009 -3.6890 H 0 0 0 0 0 0 -2.9818 -1.5283 -2.3977 H 0 0 0 0 0 0 -2.3608 -1.0126 -3.9854 H 0 0 0 0 0 0 -1.8442 0.4810 -2.2110 H 0 0 0 0 0 0 -0.4318 2.2496 -1.2816 H 0 0 0 0 0 0 1.9676 1.8200 -0.7818 H 0 0 0 0 0 0 2.9380 -0.4256 -1.2185 H 0 0 0 0 0 0 -0.6293 -3.5292 -1.4022 H 0 0 0 0 0 0 -0.0608 -5.0161 -1.0425 H 0 0 0 0 0 0 3.2889 -6.6926 -3.8724 H 0 0 0 0 0 0 4.3209 -6.5812 -2.4583 H 0 0 0 0 0 0 2.5242 -8.5688 -1.1189 H 0 0 0 0 0 0 4.3936 -11.3245 -2.8801 H 0 0 0 0 0 0 4.0617 -13.6827 -2.2699 H 0 0 0 0 0 0 2.4069 -14.3127 -0.5184 H 0 0 0 0 0 0 1.0782 -12.5452 0.6253 H 0 0 0 0 0 0 0.2099 -9.5949 -2.2956 H 0 0 0 0 0 0 -2.2061 -9.3716 -2.8064 H 0 0 0 0 0 0 -3.8863 -9.4732 -0.9705 H 0 0 0 0 0 0 -3.1369 -9.7961 1.3823 H 0 0 0 0 0 0 -0.7127 -10.0204 1.8962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03600294 > 25.1916 > 0.000104271 > 1 > ZINC03600294-1356 $$$$ ZINC03600330 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.9863 -2.7882 -0.9493 C 0 0 0 0 0 0 -0.5707 -2.8065 -0.8286 O 0 0 0 0 0 0 0.1110 -1.6060 -0.8765 C 0 0 0 0 0 0 -0.5411 -0.3457 -0.8898 C 0 0 0 0 0 0 0.2014 0.8486 -0.9562 C 0 0 0 0 0 0 1.6051 0.8046 -1.0133 C 0 0 0 0 0 0 2.2643 -0.4376 -0.9972 C 0 0 0 0 0 0 1.5291 -1.6400 -0.9211 C 0 0 0 0 0 0 2.2670 -2.9025 -0.9035 C 0 0 0 0 0 0 3.1948 -3.2278 -1.8160 N 0 0 0 0 0 0 3.6652 -4.4928 -1.4773 N 0 0 0 0 0 0 2.9979 -4.8492 -0.3777 C 0 0 0 0 0 0 2.1503 -3.8869 0.0051 N 0 0 0 0 0 0 1.3012 -3.9195 1.1354 N 0 0 0 0 0 0 3.1428 -6.3764 0.4901 S 0 0 0 0 0 0 4.2403 -7.2713 -0.6564 C 0 0 0 0 0 0 4.1431 -8.7828 -0.4902 C 0 0 0 0 0 0 5.1531 -9.4376 -0.2432 O 0 0 0 0 0 0 2.9063 -9.2895 -0.6221 N 0 0 0 0 0 0 2.4479 -10.6351 -0.5983 C 0 0 0 0 0 0 3.3153 -11.7354 -0.8045 C 0 0 0 0 0 0 2.8139 -13.0497 -0.8206 C 0 0 0 0 0 0 1.4398 -13.2812 -0.6391 C 0 0 0 0 0 0 0.5674 -12.1960 -0.4403 C 0 0 0 0 0 0 1.0571 -10.8714 -0.4197 C 0 0 0 0 0 0 0.0643 -9.7350 -0.1692 C 0 0 0 0 0 0 0.0523 -8.6397 -1.2288 C 0 0 0 0 0 0 -0.0314 -7.2859 -0.8382 C 0 0 0 0 0 0 -0.0004 -6.2647 -1.8075 C 0 0 0 0 0 0 0.1107 -6.5907 -3.1718 C 0 0 0 0 0 0 0.1787 -7.9398 -3.5683 C 0 0 0 0 0 0 0.1448 -8.9622 -2.6004 C 0 0 0 0 0 0 -2.4523 -2.2869 -0.1001 H 0 0 0 0 0 0 -2.3032 -2.3053 -1.8748 H 0 0 0 0 0 0 -2.3578 -3.8128 -0.9702 H 0 0 0 0 0 0 -1.6163 -0.2637 -0.8515 H 0 0 0 0 0 0 -0.3084 1.8013 -0.9678 H 0 0 0 0 0 0 2.1764 1.7203 -1.0704 H 0 0 0 0 0 0 3.3438 -0.4738 -1.0441 H 0 0 0 0 0 0 0.3718 -3.6978 0.8021 H 0 0 0 0 0 0 1.2950 -4.8742 1.4669 H 0 0 0 0 0 0 3.9733 -7.0498 -1.6900 H 0 0 0 0 0 0 5.2686 -6.9386 -0.5113 H 0 0 0 0 0 0 2.1831 -8.5971 -0.7599 H 0 0 0 0 0 0 4.3737 -11.5951 -0.9653 H 0 0 0 0 0 0 3.4879 -13.8793 -0.9774 H 0 0 0 0 0 0 1.0556 -14.2911 -0.6522 H 0 0 0 0 0 0 -0.4858 -12.3905 -0.2993 H 0 0 0 0 0 0 -0.9479 -10.1326 -0.0895 H 0 0 0 0 0 0 0.2966 -9.3020 0.8048 H 0 0 0 0 0 0 -0.1082 -7.0228 0.2071 H 0 0 0 0 0 0 -0.0556 -5.2287 -1.5084 H 0 0 0 0 0 0 0.1429 -5.8057 -3.9141 H 0 0 0 0 0 0 0.2619 -8.1912 -4.6160 H 0 0 0 0 0 0 0.2082 -9.9949 -2.9146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03600330 > 28.2796 > 0.000114256 > 1 > ZINC03600330-1357 $$$$ ZINC03601759 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0201 20.7677 0.5812 C 0 0 0 0 0 0 0.8472 19.3201 0.1184 C 0 0 0 0 0 0 0.9694 18.4719 1.2507 O 0 0 0 0 0 0 0.8387 17.1127 1.0683 C 0 0 0 0 0 0 0.9537 16.3022 2.2136 C 0 0 0 0 0 0 0.8346 14.9022 2.1267 C 0 0 0 0 0 0 0.5893 14.2840 0.8781 C 0 0 0 0 0 0 0.4838 15.0919 -0.2731 C 0 0 0 0 0 0 0.6031 16.4922 -0.1826 C 0 0 0 0 0 0 0.4748 12.8784 0.7017 N 0 0 0 0 0 0 0.2647 11.9150 1.6145 C 0 0 0 0 0 0 0.0200 12.1080 2.8039 O 0 0 0 0 0 0 0.2321 10.5234 1.0493 C 0 0 0 0 0 0 -0.6445 9.5634 1.5978 C 0 0 0 0 0 0 -0.6823 8.2522 1.0853 C 0 0 0 0 0 0 0.1578 7.8763 0.0165 C 0 0 0 0 0 0 1.0601 8.8283 -0.5150 C 0 0 0 0 0 0 1.0974 10.1393 -0.0011 C 0 0 0 0 0 0 0.0735 6.5330 -0.4379 N 0 0 0 0 0 0 0.4814 5.9898 -1.5982 C 0 0 0 0 0 0 1.0199 6.6160 -2.5077 O 0 0 0 0 0 0 0.2353 4.4909 -1.7780 C 0 0 0 0 0 0 -0.7487 3.7076 -0.4505 S 0 0 0 0 0 0 -0.7870 2.0539 -1.0606 C 0 0 0 0 0 0 -0.1795 1.6348 -2.1781 N 0 0 0 0 0 0 -0.3813 0.2816 -2.4121 N 0 0 0 0 0 0 -1.1312 -0.2774 -1.4627 C 0 0 0 0 0 0 -1.6636 0.8032 -0.1870 S 0 0 0 0 0 0 -1.4756 -1.6140 -1.4671 N 0 0 0 0 0 0 1.9977 20.9156 1.0404 H 0 0 0 0 0 0 0.9340 21.4593 -0.2568 H 0 0 0 0 0 0 0.2610 21.0346 1.3167 H 0 0 0 0 0 0 1.6106 19.0784 -0.6227 H 0 0 0 0 0 0 -0.1329 19.1979 -0.3453 H 0 0 0 0 0 0 1.1380 16.7620 3.1734 H 0 0 0 0 0 0 0.9420 14.3260 3.0335 H 0 0 0 0 0 0 0.3037 14.6467 -1.2406 H 0 0 0 0 0 0 0.5100 17.0688 -1.0897 H 0 0 0 0 0 0 0.5237 12.5429 -0.2459 H 0 0 0 0 0 0 -1.2943 9.8373 2.4179 H 0 0 0 0 0 0 -1.3678 7.5402 1.5217 H 0 0 0 0 0 0 1.7447 8.5709 -1.3095 H 0 0 0 0 0 0 1.8107 10.8376 -0.4142 H 0 0 0 0 0 0 -0.4101 5.8838 0.1660 H 0 0 0 0 0 0 1.2045 3.9961 -1.8488 H 0 0 0 0 0 0 -0.2695 4.3426 -2.7334 H 0 0 0 0 0 0 -1.0325 -2.2254 -2.1367 H 0 0 0 0 0 0 -1.8821 -2.0460 -0.6520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03601759 > -11.9955 > 8.80103e-05 > 1 > ZINC03601759-1358 $$$$ ZINC03605459 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.2031 2.0578 -0.7451 C 0 0 0 0 0 0 0.0156 1.2796 -0.7850 C 0 0 0 0 0 0 -1.2414 1.8568 -0.4850 C 0 0 0 0 0 0 -1.2558 3.2215 -0.1497 C 0 0 0 0 0 0 -0.1004 3.9739 -0.1128 C 0 0 0 0 0 0 1.1607 3.4309 -0.4049 C 0 0 0 0 0 0 -0.4811 5.2652 0.2487 N 0 0 0 0 0 0 0.1457 6.0446 0.3567 H 0 0 0 0 0 0 -1.8102 5.3165 0.4275 C 0 0 0 0 0 0 -2.4409 6.3185 0.7479 O 0 0 0 0 0 0 -2.3117 4.0811 0.1921 N 0 0 0 0 0 0 -3.7144 3.6782 0.2660 C 0 0 0 0 0 0 -4.3604 3.6273 -1.1285 C 0 0 0 0 0 0 -5.8301 3.1924 -1.0770 C 0 0 0 0 0 0 -6.5553 3.1236 -2.7402 S 0 0 0 0 0 0 -8.2018 2.6468 -2.3164 C 0 0 0 0 0 0 -8.6176 2.2417 -1.1102 N 0 0 0 0 0 0 -9.9729 1.9522 -1.2414 N 0 0 0 0 0 0 -10.2821 2.2028 -2.5180 C 0 0 0 0 0 0 -9.2067 2.6266 -3.2036 N 0 0 0 0 0 0 -9.1350 2.9768 -4.5735 N 0 0 0 0 0 0 -11.6448 2.0058 -3.1103 C 0 0 0 0 0 0 -11.9731 3.1770 -3.8505 O 0 0 0 0 0 0 -13.1863 3.2199 -4.4992 C 0 0 0 0 0 0 -14.1458 2.1761 -4.4721 C 0 0 0 0 0 0 -15.3616 2.3105 -5.1715 C 0 0 0 0 0 0 -15.6330 3.4820 -5.9019 C 0 0 0 0 0 0 -14.6869 4.5223 -5.9326 C 0 0 0 0 0 0 -13.4715 4.3888 -5.2338 C 0 0 0 0 0 0 -17.1216 3.6413 -6.7571 Cl 0 0 0 0 0 0 2.1517 1.5956 -0.9782 H 0 0 0 0 0 0 0.0713 0.2329 -1.0483 H 0 0 0 0 0 0 -2.1498 1.2732 -0.5145 H 0 0 0 0 0 0 2.0592 4.0298 -0.3730 H 0 0 0 0 0 0 -3.7807 2.7053 0.7538 H 0 0 0 0 0 0 -4.2613 4.3761 0.9034 H 0 0 0 0 0 0 -4.2927 4.6105 -1.5969 H 0 0 0 0 0 0 -3.8050 2.9416 -1.7696 H 0 0 0 0 0 0 -5.9146 2.2093 -0.6123 H 0 0 0 0 0 0 -6.4080 3.8885 -0.4672 H 0 0 0 0 0 0 -8.7878 2.1725 -5.0756 H 0 0 0 0 0 0 -10.0778 3.1680 -4.8848 H 0 0 0 0 0 0 -11.6236 1.1252 -3.7536 H 0 0 0 0 0 0 -12.3643 1.8392 -2.3069 H 0 0 0 0 0 0 -13.9802 1.2622 -3.9227 H 0 0 0 0 0 0 -16.0910 1.5141 -5.1481 H 0 0 0 0 0 0 -14.8947 5.4229 -6.4914 H 0 0 0 0 0 0 -12.7506 5.1932 -5.2600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03605459 > 45.6187 > 0.000114851 > 1 > ZINC03605459-1359 $$$$ ZINC03605686 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.7622 8.0296 0.9925 C 0 0 0 0 0 0 8.5577 7.0931 0.8637 C 0 0 0 0 0 0 7.3949 7.8628 0.6089 O 0 0 0 0 0 0 6.2055 7.2449 0.4574 C 0 0 0 0 0 0 6.0876 6.0196 0.5336 O 0 0 0 0 0 0 5.1000 8.1761 0.1985 C 0 0 0 0 0 0 5.2781 9.5969 0.1368 C 0 0 0 0 0 0 4.1250 10.2918 -0.1113 C 0 0 0 0 0 0 2.7797 9.2002 -0.2838 S 0 0 0 0 0 0 3.7865 7.7859 -0.0084 C 0 0 0 0 0 0 3.3157 6.5059 -0.0118 N 0 0 0 0 0 0 2.0638 6.0359 -0.1599 C 0 0 0 0 0 0 1.0652 6.7358 -0.3104 O 0 0 0 0 0 0 1.8914 4.5203 -0.1157 C 0 0 0 0 0 0 3.4436 3.5681 -0.2122 S 0 0 0 0 0 0 2.8304 1.8988 -0.2307 C 0 0 0 0 0 0 1.5349 1.7168 0.0106 N 0 0 0 0 0 0 1.1113 0.4525 -0.0058 C 0 0 0 0 0 0 1.9678 -0.6238 -0.2586 C 0 0 0 0 0 0 3.3060 -0.2910 -0.4943 C 0 0 0 0 0 0 3.7433 0.9678 -0.4813 N 0 0 0 0 0 0 4.2233 -1.2252 -0.7472 N 0 0 0 0 0 0 -0.1876 0.2694 0.2343 N 0 0 0 0 0 0 3.9309 11.7362 -0.2480 C 0 0 0 0 0 0 5.0203 12.5689 -0.5918 C 0 0 0 0 0 0 4.8551 13.9621 -0.7195 C 0 0 0 0 0 0 3.5934 14.5446 -0.5004 C 0 0 0 0 0 0 2.5002 13.7299 -0.1532 C 0 0 0 0 0 0 2.6696 12.3371 -0.0273 C 0 0 0 0 0 0 9.9147 8.6006 0.0764 H 0 0 0 0 0 0 9.6238 8.7361 1.8112 H 0 0 0 0 0 0 10.6730 7.4640 1.1894 H 0 0 0 0 0 0 8.4279 6.5180 1.7818 H 0 0 0 0 0 0 8.7179 6.3830 0.0509 H 0 0 0 0 0 0 6.2430 10.0597 0.2823 H 0 0 0 0 0 0 4.0146 5.7805 0.1103 H 0 0 0 0 0 0 1.2450 4.2258 -0.9429 H 0 0 0 0 0 0 1.3696 4.2630 0.8062 H 0 0 0 0 0 0 1.6197 -1.6446 -0.2702 H 0 0 0 0 0 0 4.0092 -2.2082 -0.7840 H 0 0 0 0 0 0 5.1778 -0.9445 -0.9131 H 0 0 0 0 0 0 -0.7804 1.0683 0.4004 H 0 0 0 0 0 0 -0.6198 -0.6401 0.2307 H 0 0 0 0 0 0 5.9947 12.1405 -0.7708 H 0 0 0 0 0 0 5.6974 14.5831 -0.9874 H 0 0 0 0 0 0 3.4640 15.6130 -0.5980 H 0 0 0 0 0 0 1.5293 14.1713 0.0185 H 0 0 0 0 0 0 1.8165 11.7346 0.2479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03605686 > -150.046 > 8.63621e-05 > 1 > ZINC03605686-1360 $$$$ ZINC03605699 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.6620 3.3856 -2.1905 C 0 0 0 0 0 0 -5.8860 4.0767 -0.8839 C 0 0 0 0 0 0 -6.9214 4.8600 -0.4640 C 0 0 0 0 0 0 -6.6551 5.2874 0.8692 C 0 0 0 0 0 0 -5.4475 4.7405 1.2394 C 0 0 0 0 0 0 -4.9746 4.0010 0.1583 N 0 0 0 0 0 0 -3.7605 3.2845 0.1127 C 0 0 0 0 0 0 -3.7527 1.8967 0.3480 C 0 0 0 0 0 0 -2.5387 1.1829 0.3012 C 0 0 0 0 0 0 -1.3218 1.8475 0.0201 C 0 0 0 0 0 0 -1.3432 3.2449 -0.2141 C 0 0 0 0 0 0 -2.5572 3.9591 -0.1681 C 0 0 0 0 0 0 -0.0545 1.0601 -0.0204 C 0 0 0 0 0 0 -0.0030 -0.1560 0.1708 O 0 0 0 0 0 0 1.0267 1.8144 -0.2881 O 0 0 0 0 0 0 2.3009 1.1986 -0.3547 C 0 0 0 0 0 0 -4.6768 4.8421 2.5267 C 0 0 0 0 0 0 -7.4783 6.1596 1.7502 C 0 0 0 0 0 0 -7.1300 6.4878 2.8857 O 0 0 0 0 0 0 -8.8002 6.6342 1.1535 C 0 0 0 0 0 0 -9.7660 7.6920 2.2762 S 0 0 0 0 0 0 -11.1829 8.0378 1.2641 C 0 0 0 0 0 0 -11.2189 7.4900 0.0502 N 0 0 0 0 0 0 -12.2982 7.7709 -0.6816 C 0 0 0 0 0 0 -13.3329 8.5877 -0.2151 C 0 0 0 0 0 0 -13.1671 9.0973 1.0772 C 0 0 0 0 0 0 -12.0954 8.8257 1.8202 N 0 0 0 0 0 0 -14.0816 9.8890 1.6382 N 0 0 0 0 0 0 -12.3373 7.2239 -1.8974 N 0 0 0 0 0 0 -5.6333 2.3038 -2.0584 H 0 0 0 0 0 0 -6.4606 3.6155 -2.8957 H 0 0 0 0 0 0 -4.7191 3.6978 -2.6400 H 0 0 0 0 0 0 -7.7872 5.1058 -1.0619 H 0 0 0 0 0 0 -4.6785 1.3842 0.5659 H 0 0 0 0 0 0 -2.5453 0.1174 0.4848 H 0 0 0 0 0 0 -0.4326 3.7847 -0.4306 H 0 0 0 0 0 0 -2.5703 5.0247 -0.3460 H 0 0 0 0 0 0 3.0633 1.9446 -0.5783 H 0 0 0 0 0 0 2.5540 0.7260 0.5953 H 0 0 0 0 0 0 2.3253 0.4400 -1.1381 H 0 0 0 0 0 0 -4.3357 5.8647 2.6883 H 0 0 0 0 0 0 -5.3058 4.5662 3.3733 H 0 0 0 0 0 0 -3.8026 4.1932 2.5539 H 0 0 0 0 0 0 -8.5939 7.1863 0.2372 H 0 0 0 0 0 0 -9.3975 5.7633 0.8857 H 0 0 0 0 0 0 -14.2030 8.8115 -0.8118 H 0 0 0 0 0 0 -13.9237 10.2338 2.5731 H 0 0 0 0 0 0 -14.9325 10.1611 1.1744 H 0 0 0 0 0 0 -13.1111 7.3584 -2.5279 H 0 0 0 0 0 0 -11.5828 6.6297 -2.2031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03605699 > -135.458 > 6.70104e-05 > 1 > ZINC03605699-1361 $$$$ ZINC03605727 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3248 -6.9351 -0.3841 C 0 0 0 0 0 0 2.4373 -6.2734 -1.6222 C 0 0 0 0 0 0 2.1660 -4.8937 -1.7112 C 0 0 0 0 0 0 1.7867 -4.1678 -0.5622 C 0 0 0 0 0 0 1.6675 -4.8375 0.6747 C 0 0 0 0 0 0 1.9388 -6.2170 0.7642 C 0 0 0 0 0 0 1.4766 -2.6853 -0.6721 C 0 0 0 0 0 0 1.6676 -2.0011 0.5603 O 0 0 0 0 0 0 1.4150 -0.6477 0.6052 C 0 0 0 0 0 0 1.6280 -0.0010 1.8374 C 0 0 0 0 0 0 1.3967 1.3801 1.9819 C 0 0 0 0 0 0 0.9476 2.1467 0.8810 C 0 0 0 0 0 0 0.7256 1.5004 -0.3526 C 0 0 0 0 0 0 0.9581 0.1187 -0.4944 C 0 0 0 0 0 0 0.6764 3.5409 0.9385 N 0 0 0 0 0 0 0.9811 4.4503 1.8814 C 0 0 0 0 0 0 1.5908 4.2042 2.9188 O 0 0 0 0 0 0 0.5337 5.8853 1.6159 C 0 0 0 0 0 0 -0.2454 6.1543 -0.0125 S 0 0 0 0 0 0 -0.5899 7.8993 0.0438 C 0 0 0 0 0 0 -0.2894 8.5506 1.1635 N 0 0 0 0 0 0 -0.5635 9.8558 1.1689 C 0 0 0 0 0 0 -1.1323 10.5083 0.0703 C 0 0 0 0 0 0 -1.3984 9.7032 -1.0425 C 0 0 0 0 0 0 -1.1295 8.3976 -1.0617 N 0 0 0 0 0 0 -1.9402 10.2046 -2.1529 N 0 0 0 0 0 0 -0.2622 10.5107 2.2907 N 0 0 0 0 0 0 2.5332 -7.9931 -0.3150 H 0 0 0 0 0 0 2.7311 -6.8244 -2.5038 H 0 0 0 0 0 0 2.2517 -4.3931 -2.6647 H 0 0 0 0 0 0 1.3692 -4.2923 1.5589 H 0 0 0 0 0 0 1.8499 -6.7230 1.7146 H 0 0 0 0 0 0 0.4412 -2.5845 -1.0009 H 0 0 0 0 0 0 2.1203 -2.2492 -1.4379 H 0 0 0 0 0 0 1.9732 -0.5736 2.6856 H 0 0 0 0 0 0 1.5672 1.8225 2.9513 H 0 0 0 0 0 0 0.3771 2.0609 -1.2077 H 0 0 0 0 0 0 0.7768 -0.3283 -1.4592 H 0 0 0 0 0 0 0.2113 3.9405 0.1356 H 0 0 0 0 0 0 -0.1664 6.1753 2.3998 H 0 0 0 0 0 0 1.4036 6.5365 1.7060 H 0 0 0 0 0 0 -1.3521 11.5642 0.0802 H 0 0 0 0 0 0 -2.1182 9.5929 -2.9349 H 0 0 0 0 0 0 -2.1858 11.1760 -2.2521 H 0 0 0 0 0 0 -0.4192 11.4990 2.4037 H 0 0 0 0 0 0 0.1525 10.0126 3.0634 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03605727 > -148.987 > 5.35503e-05 > 1 > ZINC03605727-1362 $$$$ ZINC03605801 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.2061 -4.4205 2.6824 C 0 0 0 0 0 0 -1.6721 -4.3531 1.3658 C 0 0 0 0 0 0 -1.3685 -3.0397 1.1316 C 0 0 0 0 0 0 -1.6830 -2.2887 2.2287 O 0 0 0 0 0 0 -2.1900 -3.1416 3.1599 C 0 0 0 0 0 0 -0.7807 -2.3049 -0.0427 C 0 0 1 0 0 0 -1.1819 -2.7306 -0.9631 H 0 0 0 0 0 0 -1.0640 -0.8195 -0.0432 C 0 0 0 0 0 0 0.0586 -0.1102 -0.1833 C 0 0 0 0 0 0 1.1199 -0.9793 -0.2462 N 0 0 0 0 0 0 0.6889 -2.3083 -0.1304 N 0 0 0 0 0 0 1.5344 -3.3516 0.0169 C 0 0 0 0 0 0 1.1340 -4.5114 0.0840 O 0 0 0 0 0 0 3.0354 -3.0549 0.0706 C 0 0 0 0 0 0 4.1104 -4.5180 0.1737 S 0 0 0 0 0 0 5.7153 -3.7637 0.0706 C 0 0 0 0 0 0 5.7891 -2.4471 0.2674 N 0 0 0 0 0 0 7.0114 -1.9178 0.1898 C 0 0 0 0 0 0 8.1489 -2.6834 -0.0836 C 0 0 0 0 0 0 7.9283 -4.0523 -0.2691 C 0 0 0 0 0 0 6.7153 -4.5967 -0.1913 N 0 0 0 0 0 0 8.9296 -4.8915 -0.5352 N 0 0 0 0 0 0 7.0908 -0.6010 0.3880 N 0 0 0 0 0 0 0.2247 1.3502 -0.1162 C 0 0 0 0 0 0 -0.7384 2.1523 0.5340 C 0 0 0 0 0 0 -0.5756 3.5510 0.5833 C 0 0 0 0 0 0 0.5439 4.1532 -0.0220 C 0 0 0 0 0 0 1.5013 3.3572 -0.6792 C 0 0 0 0 0 0 1.3423 1.9581 -0.7288 C 0 0 0 0 0 0 0.7416 5.8650 0.0393 Cl 0 0 0 0 0 0 -2.5496 -5.2959 3.2142 H 0 0 0 0 0 0 -1.5091 -5.1667 0.6730 H 0 0 0 0 0 0 -2.4828 -2.6854 4.0946 H 0 0 0 0 0 0 -2.0614 -0.4262 0.0828 H 0 0 0 0 0 0 1.9822 -0.7147 0.2102 H 0 0 0 0 0 0 3.3138 -2.4959 -0.8231 H 0 0 0 0 0 0 3.2321 -2.4237 0.9368 H 0 0 0 0 0 0 9.1337 -2.2485 -0.1500 H 0 0 0 0 0 0 8.7264 -5.8716 -0.6622 H 0 0 0 0 0 0 9.8878 -4.5956 -0.6214 H 0 0 0 0 0 0 7.9801 -0.1404 0.4965 H 0 0 0 0 0 0 6.2769 -0.1085 0.7193 H 0 0 0 0 0 0 -1.5996 1.7039 1.0072 H 0 0 0 0 0 0 -1.3092 4.1643 1.0856 H 0 0 0 0 0 0 2.3547 3.8230 -1.1495 H 0 0 0 0 0 0 2.0752 1.3596 -1.2498 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03605801 > 6_R_11_3_8_7 > -135.797 > 0.000131792 > 1 > 6_R_11_3_8_7 > 6_R_11_3_8_7 > ZINC03605801-1363 $$$$ ZINC03605804 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.0084 6.2748 -2.6257 C 0 0 0 0 0 0 -4.2231 5.7633 -1.3160 C 0 0 0 0 0 0 -3.2405 4.8387 -1.0891 C 0 0 0 0 0 0 -2.4289 4.7469 -2.1843 O 0 0 0 0 0 0 -2.9085 5.6247 -3.1068 C 0 0 0 0 0 0 -2.9045 3.9474 0.0758 C 0 0 2 0 0 0 -3.0749 4.4970 1.0023 H 0 0 0 0 0 0 -1.4776 3.4468 0.0758 C 0 0 0 0 0 0 -1.4282 2.1183 0.2001 C 0 0 0 0 0 0 -2.7128 1.6359 0.2522 N 0 0 0 0 0 0 -3.6454 2.6771 0.1454 N 0 0 0 0 0 0 -4.9716 2.4713 -0.0095 C 0 0 0 0 0 0 -5.7735 3.4005 -0.0685 O 0 0 0 0 0 0 -5.4681 1.0249 -0.0825 C 0 0 0 0 0 0 -7.2728 0.8309 -0.1949 S 0 0 0 0 0 0 -7.4264 -0.9369 -0.1136 C 0 0 0 0 0 0 -6.3239 -1.6592 -0.3149 N 0 0 0 0 0 0 -6.4799 -2.9829 -0.2537 C 0 0 0 0 0 0 -7.7140 -3.5857 0.0076 C 0 0 0 0 0 0 -8.7880 -2.7100 0.1995 C 0 0 0 0 0 0 -8.6497 -1.3868 0.1381 N 0 0 0 0 0 0 -10.0174 -3.1579 0.4555 N 0 0 0 0 0 0 -5.3801 -3.7101 -0.4564 N 0 0 0 0 0 0 -0.2481 1.2424 0.1271 C 0 0 0 0 0 0 0.9315 1.6806 -0.5134 C 0 0 0 0 0 0 2.0597 0.8382 -0.5685 C 0 0 0 0 0 0 2.0163 -0.4394 0.0213 C 0 0 0 0 0 0 0.8448 -0.8757 0.6688 C 0 0 0 0 0 0 -0.2857 -0.0366 0.7241 C 0 0 0 0 0 0 3.3979 -1.4689 -0.0470 Cl 0 0 0 0 0 0 -4.5911 7.0176 -3.1508 H 0 0 0 0 0 0 -5.0113 6.0224 -0.6231 H 0 0 0 0 0 0 -2.3633 5.6602 -4.0390 H 0 0 0 0 0 0 -0.6364 4.1135 -0.0390 H 0 0 0 0 0 0 -2.9149 0.7628 -0.2154 H 0 0 0 0 0 0 -5.0176 0.5484 -0.9528 H 0 0 0 0 0 0 -5.1279 0.4929 0.8062 H 0 0 0 0 0 0 -7.8324 -4.6564 0.0607 H 0 0 0 0 0 0 -10.7637 -2.4918 0.5876 H 0 0 0 0 0 0 -10.2428 -4.1362 0.5291 H 0 0 0 0 0 0 -5.4276 -4.7091 -0.5771 H 0 0 0 0 0 0 -4.5443 -3.2495 -0.7790 H 0 0 0 0 0 0 0.9778 2.6561 -0.9747 H 0 0 0 0 0 0 2.9603 1.1709 -1.0633 H 0 0 0 0 0 0 0.8175 -1.8533 1.1273 H 0 0 0 0 0 0 -1.1732 -0.3763 1.2376 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03605804 > 6_S_11_3_8_7 > -135.797 > 0.00018107 > 1 > 6_S_11_3_8_7 > 6_S_11_3_8_7 > ZINC03605804-1364 $$$$ ZINC03605824 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.5307 -1.4278 0.9359 C 0 0 0 0 0 0 -0.2881 -0.5317 0.9651 C 0 0 0 0 0 0 -0.6024 0.8569 1.4863 C 0 0 0 0 0 0 -0.9996 1.8761 0.5975 C 0 0 0 0 0 0 -1.2937 3.1649 1.0831 C 0 0 0 0 0 0 -1.1905 3.4496 2.4606 C 0 0 0 0 0 0 -0.8018 2.4240 3.3497 C 0 0 0 0 0 0 -0.5076 1.1352 2.8647 C 0 0 0 0 0 0 -1.4914 4.6879 2.8943 N 0 0 0 0 0 0 -1.0233 5.4969 3.9238 C 0 0 0 0 0 0 -0.1159 5.1341 4.8361 N 0 0 0 0 0 0 0.1523 6.1519 5.7398 N 0 0 0 0 0 0 -0.5570 7.2567 5.4825 C 0 0 0 0 0 0 -1.6276 7.1365 4.0929 S 0 0 0 0 0 0 -0.4771 8.7481 6.4190 S 0 0 0 0 0 0 0.7925 8.2626 7.6423 C 0 0 0 0 0 0 1.1494 9.3437 8.6639 C 0 0 0 0 0 0 2.0901 9.1488 9.4294 O 0 0 0 0 0 0 0.3989 10.4593 8.6472 N 0 0 0 0 0 0 0.4809 11.6250 9.4552 C 0 0 0 0 0 0 1.1449 11.6695 10.7044 C 0 0 0 0 0 0 1.1691 12.8606 11.4563 C 0 0 0 0 0 0 0.5341 14.0270 10.9728 C 0 0 0 0 0 0 -0.1514 13.9725 9.7415 C 0 0 0 0 0 0 -0.1769 12.7824 8.9886 C 0 0 0 0 0 0 0.5416 15.3007 11.7660 C 0 0 0 0 0 0 -0.3806 16.1055 11.7170 O 0 0 0 0 0 0 1.6402 15.5449 12.4682 N 0 0 0 0 0 0 -1.2867 -2.4214 0.5598 H 0 0 0 0 0 0 -1.9546 -1.5434 1.9339 H 0 0 0 0 0 0 -2.3036 -1.0072 0.2919 H 0 0 0 0 0 0 0.4829 -0.9847 1.5899 H 0 0 0 0 0 0 0.1385 -0.4531 -0.0358 H 0 0 0 0 0 0 -1.0810 1.6729 -0.4602 H 0 0 0 0 0 0 -1.5929 3.9303 0.3824 H 0 0 0 0 0 0 -0.7290 2.6108 4.4110 H 0 0 0 0 0 0 -0.2115 0.3619 3.5583 H 0 0 0 0 0 0 -2.0691 5.1991 2.2469 H 0 0 0 0 0 0 0.4502 7.3828 8.1882 H 0 0 0 0 0 0 1.7053 7.9775 7.1177 H 0 0 0 0 0 0 -0.2890 10.4736 7.9080 H 0 0 0 0 0 0 1.6322 10.7973 11.1138 H 0 0 0 0 0 0 1.6670 12.8612 12.4145 H 0 0 0 0 0 0 -0.6602 14.8526 9.3731 H 0 0 0 0 0 0 -0.7055 12.7718 8.0466 H 0 0 0 0 0 0 2.4079 14.8962 12.4333 H 0 0 0 0 0 0 1.6873 16.4070 12.9853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03605824 > -40.0522 > 0.00010837 > 1 > ZINC03605824-1365 $$$$ ZINC03605917 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.5350 -1.3027 -3.3569 C 0 0 0 0 0 0 5.7022 0.0720 -3.6024 C 0 0 0 0 0 0 5.5030 1.0076 -2.5690 C 0 0 0 0 0 0 5.1396 0.5704 -1.2721 C 0 0 0 0 0 0 4.9610 -0.8149 -1.0331 C 0 0 0 0 0 0 5.1626 -1.7423 -2.0737 C 0 0 0 0 0 0 4.4928 -1.4178 0.5181 Cl 0 0 0 0 0 0 4.9103 1.5919 -0.1625 C 0 0 0 0 0 0 3.5643 2.2867 -0.2765 C 0 0 0 0 0 0 3.5780 3.6154 -0.2074 N 0 0 0 0 0 0 2.3758 4.1257 -0.3430 C 0 0 0 0 0 0 1.2263 3.5033 -0.5179 N 0 0 0 0 0 0 1.3821 2.1885 -0.5501 C 0 0 0 0 0 0 2.5000 1.5045 -0.4325 N 0 0 0 0 0 0 0.2687 1.3991 -0.7071 N 0 0 0 0 0 0 -1.0560 1.6312 -0.7651 C 0 0 0 0 0 0 -1.5888 2.6922 -1.5305 C 0 0 0 0 0 0 -2.9803 2.9023 -1.5859 C 0 0 0 0 0 0 -3.8529 2.0502 -0.8795 C 0 0 0 0 0 0 -3.3267 0.9819 -0.1251 C 0 0 0 0 0 0 -1.9345 0.7708 -0.0727 C 0 0 0 0 0 0 -5.2887 2.2777 -0.9280 C 0 0 0 0 0 0 -6.4293 2.4630 -0.9661 N 0 0 0 0 0 0 2.3423 5.4981 -0.2862 N 0 0 0 0 0 0 1.1634 6.3281 -0.4654 C 0 0 0 0 0 0 1.4424 7.8110 -0.1786 C 0 0 0 0 0 0 0.1782 8.6720 -0.3385 C 0 0 0 0 0 0 -0.4108 10.6287 -0.1557 H 0 0 0 0 0 0 0.7653 10.1952 0.9093 H 0 0 0 0 0 0 5.7079 2.6863 -2.9276 Cl 0 0 0 0 0 0 5.6877 -2.0187 -4.1518 H 0 0 0 0 0 0 5.9827 0.4123 -4.5891 H 0 0 0 0 0 0 5.0275 -2.7978 -1.8842 H 0 0 0 0 0 0 5.7140 2.3282 -0.1890 H 0 0 0 0 0 0 4.9810 1.1379 0.8240 H 0 0 0 0 0 0 0.5189 0.4305 -0.5878 H 0 0 0 0 0 0 -0.9319 3.3486 -2.0825 H 0 0 0 0 0 0 -3.3763 3.7167 -2.1751 H 0 0 0 0 0 0 -3.9892 0.3205 0.4157 H 0 0 0 0 0 0 -1.5507 -0.0533 0.5120 H 0 0 0 0 0 0 3.2602 5.9053 -0.2013 H 0 0 0 0 0 0 0.8013 6.1902 -1.4858 H 0 0 0 0 0 0 0.3791 5.9538 0.1958 H 0 0 0 0 0 0 1.8323 7.9067 0.8367 H 0 0 0 0 0 0 2.2253 8.1639 -0.8526 H 0 0 0 0 0 0 -0.2076 8.5834 -1.3560 H 0 0 0 0 0 0 -0.6066 8.3089 0.3282 H 0 0 0 0 0 0 0.4403 10.0947 -0.0424 N 0 3 0 0 0 0 1.1412 10.4571 -0.6739 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 48 1 0 0 0 29 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03605917 > -187.558 > 8.19839e-05 > 1 > ZINC03605917-1366 $$$$ ZINC03605922 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.4762 11.1035 3.0999 C 0 0 0 0 0 0 6.0730 11.2025 1.8300 C 0 0 0 0 0 0 5.4679 10.6016 0.7089 C 0 0 0 0 0 0 4.2465 9.8981 0.8532 C 0 0 0 0 0 0 3.6564 9.7924 2.1358 C 0 0 0 0 0 0 4.2696 10.3965 3.2502 C 0 0 0 0 0 0 2.1809 8.9264 2.3786 Cl 0 0 0 0 0 0 3.5856 9.2219 -0.3447 C 0 0 0 0 0 0 3.8333 7.7235 -0.3974 C 0 0 0 0 0 0 2.7978 6.9778 -0.7621 N 0 0 0 0 0 0 3.0891 5.6941 -0.7753 C 0 0 0 0 0 0 4.2410 5.1133 -0.4890 N 0 0 0 0 0 0 5.1682 5.9935 -0.1550 C 0 0 0 0 0 0 5.0586 7.3041 -0.0899 N 0 0 0 0 0 0 6.4278 5.5390 0.1585 N 0 0 0 0 0 0 7.0413 4.3401 0.1329 C 0 0 0 0 0 0 6.3864 3.1550 0.5375 C 0 0 0 0 0 0 7.0653 1.9212 0.5159 C 0 0 0 0 0 0 8.4092 1.8606 0.0958 C 0 0 0 0 0 0 9.0706 3.0413 -0.2986 C 0 0 0 0 0 0 8.3904 4.2750 -0.2760 C 0 0 0 0 0 0 9.1100 0.5863 0.0713 C 0 0 0 0 0 0 9.6673 -0.4272 0.0519 N 0 0 0 0 0 0 2.0580 4.8800 -1.1461 N 0 0 0 0 0 0 1.9868 3.4411 -0.9912 C 0 0 0 0 0 0 0.7155 2.9171 -1.6650 C 0 0 1 0 0 0 0.7401 3.1199 -2.7377 H 0 0 0 0 0 0 0.4628 1.4212 -1.4275 C 0 0 0 0 0 0 -0.8526 1.1172 -1.8706 O 0 0 0 0 0 0 -0.3959 3.5767 -1.1031 O 0 0 0 0 0 0 6.2586 10.7501 -0.8214 Cl 0 0 0 0 0 0 5.9453 11.5640 3.9573 H 0 0 0 0 0 0 7.0035 11.7390 1.7123 H 0 0 0 0 0 0 3.8111 10.3120 4.2251 H 0 0 0 0 0 0 3.9179 9.6561 -1.2855 H 0 0 0 0 0 0 2.5131 9.4160 -0.3113 H 0 0 0 0 0 0 7.0465 6.3235 0.2741 H 0 0 0 0 0 0 5.3577 3.1835 0.8674 H 0 0 0 0 0 0 6.5497 1.0230 0.8242 H 0 0 0 0 0 0 10.1017 3.0044 -0.6204 H 0 0 0 0 0 0 8.9143 5.1683 -0.5846 H 0 0 0 0 0 0 1.1560 5.3306 -1.2199 H 0 0 0 0 0 0 1.9929 3.2022 0.0730 H 0 0 0 0 0 0 2.8725 2.9815 -1.4322 H 0 0 0 0 0 0 0.5519 1.1757 -0.3676 H 0 0 0 0 0 0 1.1948 0.8174 -1.9664 H 0 0 0 0 0 0 -1.0074 0.1907 -1.7515 H 0 0 0 0 0 0 -1.1195 2.9914 -1.3109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03605922 > 26_S_30_28_25_27 > -218.319 > 8.9922e-05 > 1 > 26_S_30_28_25_27 > 26_S_30_28_25_27 > ZINC03605922-1367 $$$$ ZINC03605933 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3798 -2.7189 -4.2730 C 0 0 0 0 0 0 1.5890 -1.4113 -4.7478 C 0 0 0 0 0 0 2.2293 -0.4556 -3.9358 C 0 0 0 0 0 0 2.6783 -0.8075 -2.6402 C 0 0 0 0 0 0 2.4491 -2.1210 -2.1598 C 0 0 0 0 0 0 1.8063 -3.0691 -2.9791 C 0 0 0 0 0 0 2.9302 -2.6044 -0.5711 Cl 0 0 0 0 0 0 3.3558 0.2399 -1.7623 C 0 0 0 0 0 0 2.3546 1.1888 -1.1251 C 0 0 0 0 0 0 1.3162 0.6349 -0.5223 N 0 0 0 0 0 0 0.4644 1.5006 -0.0201 C 0 0 0 0 0 0 0.5477 2.8235 -0.0587 N 0 0 0 0 0 0 1.6490 3.2319 -0.6886 C 0 0 0 0 0 0 2.5947 2.4926 -1.2360 N 0 0 0 0 0 0 1.8837 4.5967 -0.8199 N 0 0 0 0 0 0 1.1653 5.6580 -0.3699 C 0 0 0 0 0 0 -0.5214 6.3203 0.6896 H 0 0 0 0 0 0 1.5932 6.9040 -0.6307 N 0 0 0 0 0 0 -0.6577 1.0093 0.6050 N 0 0 0 0 0 0 -1.1721 -0.2284 0.7673 C 0 0 0 0 0 0 -0.3605 -1.3441 1.0776 C 0 0 0 0 0 0 -0.9319 -2.6204 1.2430 C 0 0 0 0 0 0 -2.3238 -2.7945 1.1115 C 0 0 0 0 0 0 -3.1403 -1.6835 0.8185 C 0 0 0 0 0 0 -2.5676 -0.4070 0.6508 C 0 0 0 0 0 0 -2.9144 -4.1136 1.2771 C 0 0 0 0 0 0 -3.3842 -5.1616 1.4079 N 0 0 0 0 0 0 2.4349 1.1480 -4.5494 Cl 0 0 0 0 0 0 0.8870 -3.4509 -4.8972 H 0 0 0 0 0 0 1.2528 -1.1391 -5.7384 H 0 0 0 0 0 0 1.6370 -4.0707 -2.6093 H 0 0 0 0 0 0 4.0741 0.7979 -2.3637 H 0 0 0 0 0 0 3.9490 -0.2210 -0.9745 H 0 0 0 0 0 0 2.7400 4.7158 -1.3380 H 0 0 0 0 0 0 2.4368 7.0852 -1.1616 H 0 0 0 0 0 0 1.0890 7.7213 -0.3130 H 0 0 0 0 0 0 -1.3102 1.7351 0.8400 H 0 0 0 0 0 0 0.7095 -1.2386 1.1861 H 0 0 0 0 0 0 -0.2963 -3.4650 1.4702 H 0 0 0 0 0 0 -4.2094 -1.8103 0.7189 H 0 0 0 0 0 0 -3.2163 0.4256 0.4206 H 0 0 0 0 0 0 0.0327 5.5534 0.3360 N 0 3 0 0 0 0 -0.2855 4.5980 0.5229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 16 42 2 0 0 0 17 42 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 3 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03605933 > -142.615 > 6.88508e-05 > 1 > ZINC03605933-1368 $$$$ ZINC03608981 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.0075 -2.2470 2.4854 C 0 0 0 0 0 0 3.3834 -1.9807 1.1110 C 0 0 0 0 0 0 2.0706 -1.1916 1.2077 C 0 0 0 0 0 0 1.4491 -0.9174 -0.1740 C 0 0 0 0 0 0 0.1715 -0.1925 -0.0696 N 0 0 0 0 0 0 0.2325 1.2109 -0.0433 C 0 0 0 0 0 0 0.4498 1.9422 -1.1776 C 0 0 0 0 0 0 0.5348 3.3376 -1.1365 N 0 0 0 0 0 0 0.4081 4.0187 0.0999 C 0 0 0 0 0 0 0.4657 5.2411 0.2139 O 0 0 0 0 0 0 0.1921 3.2529 1.2310 N 0 0 0 0 0 0 0.0992 3.7425 2.1059 H 0 0 0 0 0 0 0.0936 1.8715 1.2628 C 0 0 0 0 0 0 -0.0671 1.3096 2.3459 O 0 0 0 0 0 0 0.8582 4.1803 -2.2721 C 0 0 0 0 0 0 2.2766 4.7351 -2.2781 C 0 0 0 0 0 0 2.4989 6.1100 -2.5015 C 0 0 0 0 0 0 3.8107 6.6228 -2.5121 C 0 0 0 0 0 0 4.9059 5.7628 -2.3026 C 0 0 0 0 0 0 4.6891 4.3890 -2.0819 C 0 0 0 0 0 0 3.3775 3.8761 -2.0704 C 0 0 0 0 0 0 0.5880 1.3013 -2.4067 N 0 0 0 0 0 0 -1.0443 -0.7912 -0.0203 C 0 0 0 0 0 0 -2.0878 -0.1387 -0.0891 O 0 0 0 0 0 0 -1.1228 -2.3232 0.1063 C 0 0 0 0 0 0 -2.4785 -2.7332 0.2537 O 0 0 0 0 0 0 -2.7465 -4.0772 0.3911 C 0 0 0 0 0 0 -1.7563 -5.0926 0.4079 C 0 0 0 0 0 0 -2.1257 -6.4447 0.5533 C 0 0 0 0 0 0 -3.4827 -6.7967 0.6828 C 0 0 0 0 0 0 -4.4707 -5.7960 0.6674 C 0 0 0 0 0 0 -4.1009 -4.4457 0.5225 C 0 0 0 0 0 0 -5.7757 -6.1336 0.7912 F 0 0 0 0 0 0 4.9384 -2.8067 2.3892 H 0 0 0 0 0 0 4.2346 -1.3147 3.0040 H 0 0 0 0 0 0 3.3366 -2.8270 3.1200 H 0 0 0 0 0 0 3.2065 -2.9321 0.6077 H 0 0 0 0 0 0 4.0972 -1.4331 0.4939 H 0 0 0 0 0 0 2.2600 -0.2454 1.7173 H 0 0 0 0 0 0 1.3691 -1.7353 1.8407 H 0 0 0 0 0 0 1.3389 -1.8459 -0.7338 H 0 0 0 0 0 0 2.1524 -0.3230 -0.7600 H 0 0 0 0 0 0 0.6771 3.6166 -3.1837 H 0 0 0 0 0 0 0.1179 4.9835 -2.2729 H 0 0 0 0 0 0 1.6638 6.7783 -2.6545 H 0 0 0 0 0 0 3.9757 7.6777 -2.6771 H 0 0 0 0 0 0 5.9115 6.1576 -2.3089 H 0 0 0 0 0 0 5.5289 3.7291 -1.9201 H 0 0 0 0 0 0 3.2176 2.8210 -1.9017 H 0 0 0 0 0 0 0.2459 0.3555 -2.4988 H 0 0 0 0 0 0 0.5509 1.8357 -3.2618 H 0 0 0 0 0 0 -0.7039 -2.7786 -0.7914 H 0 0 0 0 0 0 -0.5450 -2.6426 0.9733 H 0 0 0 0 0 0 -0.7062 -4.8628 0.3127 H 0 0 0 0 0 0 -1.3675 -7.2140 0.5665 H 0 0 0 0 0 0 -3.7712 -7.8315 0.7948 H 0 0 0 0 0 0 -4.8659 -3.6835 0.5125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 57 1 0 0 0 M END > ZINC03608981 > 16.2407 > 8.87502e-05 > 1 > ZINC03608981-1369 $$$$ ZINC03609995 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0887 7.3268 -3.7256 C 0 0 0 0 0 0 2.6136 6.3484 -2.7575 N 0 0 0 0 0 0 1.4031 5.7877 -2.9510 C 0 0 0 0 0 0 0.2381 6.5845 -2.9387 C 0 0 0 0 0 0 -1.0310 5.9880 -3.0757 C 0 0 0 0 0 0 -1.1423 4.5910 -3.2185 C 0 0 0 0 0 0 0.0172 3.7934 -3.2445 C 0 0 0 0 0 0 1.2866 4.3932 -3.1381 C 0 0 0 0 0 0 -0.1158 2.0776 -3.3661 Cl 0 0 0 0 0 0 3.4258 6.3736 -1.2148 S 0 0 0 0 0 0 2.7350 7.4101 -0.4345 O 0 0 0 0 0 0 4.8600 6.4741 -1.5247 O 0 0 0 0 0 0 3.0745 4.7579 -0.5223 C 0 0 0 0 0 0 4.0201 3.7215 -0.6447 C 0 0 0 0 0 0 3.6884 2.4224 -0.2111 C 0 0 0 0 0 0 2.4039 2.1598 0.3089 C 0 0 0 0 0 0 1.4502 3.1999 0.4185 C 0 0 0 0 0 0 1.8095 4.5115 0.0437 C 0 0 0 0 0 0 0.0617 2.9305 0.9110 C 0 0 0 0 0 0 -0.5010 3.7267 1.6588 O 0 0 0 0 0 0 -0.5024 1.8341 0.3794 N 0 0 0 0 0 0 -1.8021 1.3065 0.5942 C 0 0 0 0 0 0 -2.5615 1.5604 1.7608 C 0 0 0 0 0 0 -3.8394 0.9882 1.9158 C 0 0 0 0 0 0 -4.3796 0.1569 0.9083 C 0 0 0 0 0 0 -3.6082 -0.1167 -0.2406 C 0 0 0 0 0 0 -2.3301 0.4537 -0.3975 C 0 0 0 0 0 0 -5.7341 -0.4700 1.0625 C 0 0 0 0 0 0 -6.0091 -1.5574 0.5703 O 0 0 0 0 0 0 -6.6447 0.2542 1.6997 N 0 0 0 0 0 0 4.1343 7.1363 -3.9695 H 0 0 0 0 0 0 2.5176 7.3030 -4.6544 H 0 0 0 0 0 0 3.0218 8.3303 -3.3034 H 0 0 0 0 0 0 0.3141 7.6531 -2.7930 H 0 0 0 0 0 0 -1.9200 6.6013 -3.0496 H 0 0 0 0 0 0 -2.1164 4.1301 -3.2992 H 0 0 0 0 0 0 2.1698 3.7718 -3.1554 H 0 0 0 0 0 0 4.9861 3.9277 -1.0835 H 0 0 0 0 0 0 4.4127 1.6246 -0.2964 H 0 0 0 0 0 0 2.1569 1.1553 0.6243 H 0 0 0 0 0 0 1.0938 5.3196 0.1159 H 0 0 0 0 0 0 0.0507 1.3764 -0.3271 H 0 0 0 0 0 0 -2.1763 2.1830 2.5553 H 0 0 0 0 0 0 -4.3909 1.1830 2.8236 H 0 0 0 0 0 0 -4.0031 -0.7692 -1.0072 H 0 0 0 0 0 0 -1.7652 0.2322 -1.2918 H 0 0 0 0 0 0 -6.4078 1.1726 2.0341 H 0 0 0 0 0 0 -7.5712 -0.1285 1.7908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03609995 > -20.168 > 0.000103557 > 1 > ZINC03609995-1370 $$$$ ZINC03611340 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.0604 7.9656 4.4135 C 0 0 0 0 0 0 2.7533 7.1854 4.5760 C 0 0 0 0 0 0 2.6209 6.2682 3.5032 O 0 0 0 0 0 0 1.5370 5.4839 3.4467 C 0 0 0 0 0 0 0.6173 5.4786 4.2647 O 0 0 0 0 0 0 1.5596 4.5517 2.2313 C 0 0 0 0 0 0 0.2069 3.8803 1.8960 C 0 0 2 0 0 0 0.3903 2.7700 0.8561 C 0 0 0 0 0 0 -0.9076 2.0196 0.6014 C 0 0 0 0 0 0 -0.9240 0.6639 0.5709 C 0 0 0 0 0 0 -2.0473 -0.2865 0.4517 C 0 0 0 0 0 0 -3.2779 -0.1023 1.1266 C 0 0 0 0 0 0 -4.3254 -1.0348 0.9844 C 0 0 0 0 0 0 -4.1438 -2.1671 0.1688 C 0 0 0 0 0 0 -2.9227 -2.3611 -0.4940 C 0 0 0 0 0 0 -1.8772 -1.4308 -0.3577 C 0 0 0 0 0 0 -2.7979 -3.4739 -1.2633 O 0 0 0 0 0 0 -5.1298 -3.0981 0.0006 O 0 0 0 0 0 0 -2.1079 2.8681 0.3446 C 0 0 0 0 0 0 -3.0270 2.4653 -0.3703 O 0 0 0 0 0 0 -2.1540 4.2468 0.9166 C 0 0 0 0 0 0 -3.3615 4.8539 1.0143 C 0 0 0 0 0 0 -3.6592 6.2257 1.4623 C 0 0 0 0 0 0 -4.7943 6.4373 2.2761 C 0 0 0 0 0 0 -5.1135 7.7275 2.7435 C 0 0 0 0 0 0 -4.2934 8.8125 2.3921 C 0 0 0 0 0 0 -3.1656 8.6209 1.5800 C 0 0 0 0 0 0 -2.8461 7.3304 1.1139 C 0 0 0 0 0 0 -2.4044 9.7107 1.2598 O 0 0 0 0 0 0 -4.5560 10.0760 2.8142 O 0 0 0 0 0 0 -0.8405 4.8822 1.3769 C 0 0 0 0 0 0 4.9201 7.2952 4.4187 H 0 0 0 0 0 0 4.0715 8.5211 3.4755 H 0 0 0 0 0 0 4.1884 8.6799 5.2269 H 0 0 0 0 0 0 1.9042 7.8707 4.5850 H 0 0 0 0 0 0 2.7509 6.6478 5.5255 H 0 0 0 0 0 0 2.3046 3.7840 2.4404 H 0 0 0 0 0 0 1.9256 5.1100 1.3696 H 0 0 0 0 0 0 -0.1780 3.4202 2.8091 H 0 0 0 0 0 0 1.1601 2.0738 1.1918 H 0 0 0 0 0 0 0.7418 3.1867 -0.0892 H 0 0 0 0 0 0 0.0209 0.1706 0.7444 H 0 0 0 0 0 0 -3.4280 0.7600 1.7588 H 0 0 0 0 0 0 -5.2569 -0.8683 1.5038 H 0 0 0 0 0 0 -0.9484 -1.5981 -0.8827 H 0 0 0 0 0 0 -3.6352 -3.9184 -1.1922 H 0 0 0 0 0 0 -5.9298 -2.8693 0.4486 H 0 0 0 0 0 0 -4.2348 4.3145 0.6709 H 0 0 0 0 0 0 -5.4257 5.6055 2.5536 H 0 0 0 0 0 0 -5.9802 7.8850 3.3683 H 0 0 0 0 0 0 -1.9884 7.1873 0.4759 H 0 0 0 0 0 0 -1.6785 9.5017 0.6923 H 0 0 0 0 0 0 -3.8649 10.6125 2.4431 H 0 0 0 0 0 0 -1.0521 5.6110 2.1591 H 0 0 0 0 0 0 -0.4267 5.4331 0.5319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 31 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03611340 > -5.75672 > 3.77642e-05 > 1 > 7_R_6_31_8_39 > 7_R_6_31_8_39 > ZINC03611340-1371 $$$$ ZINC03611426 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.9069 0.7068 -2.5356 C 0 0 0 0 0 0 7.8783 0.4336 -1.1552 C 0 0 0 0 0 0 7.0291 -0.5705 -0.6525 C 0 0 0 0 0 0 6.2002 -1.3022 -1.5315 C 0 0 0 0 0 0 6.2397 -1.0324 -2.9173 C 0 0 0 0 0 0 7.0909 -0.0278 -3.4163 C 0 0 0 0 0 0 5.2641 -2.3665 -0.9938 C 0 0 0 0 0 0 3.6331 -0.8352 0.0888 C 0 0 0 0 0 0 2.2557 -0.2080 -0.0636 C 0 0 0 0 0 0 2.0961 1.1379 -0.0222 C 0 0 0 0 0 0 0.8998 1.9801 -0.2229 C 0 0 0 0 0 0 -0.0864 1.7122 -1.2038 C 0 0 0 0 0 0 -1.2106 2.5524 -1.3445 C 0 0 0 0 0 0 -1.3533 3.6740 -0.5065 C 0 0 0 0 0 0 -0.3758 3.9486 0.4609 C 0 0 0 0 0 0 0.7440 3.1120 0.6064 C 0 0 0 0 0 0 -0.5509 5.0435 1.2444 O 0 0 0 0 0 0 -2.4227 4.5180 -0.6038 O 0 0 0 0 0 0 1.1306 -1.1704 -0.2056 C 0 0 0 0 0 0 0.0075 -0.9139 0.2167 O 0 0 0 0 0 0 1.4218 -2.4892 -0.8303 C 0 0 0 0 0 0 0.3907 -3.1807 -1.3706 C 0 0 0 0 0 0 0.4306 -4.5248 -1.9693 C 0 0 0 0 0 0 -0.3012 -4.7663 -3.1525 C 0 0 0 0 0 0 -0.2606 -6.0298 -3.7755 C 0 0 0 0 0 0 0.5147 -7.0616 -3.2179 C 0 0 0 0 0 0 1.2218 -6.8402 -2.0238 C 0 0 0 0 0 0 1.1850 -5.5786 -1.4034 C 0 0 0 0 0 0 1.9256 -7.8609 -1.4602 O 0 0 0 0 0 0 0.6053 -8.2718 -3.8357 O 0 0 0 0 0 0 2.8766 -2.9664 -0.8520 C 0 0 0 0 0 0 8.5649 1.4742 -2.9210 H 0 0 0 0 0 0 8.5172 0.9932 -0.4852 H 0 0 0 0 0 0 7.0308 -0.7692 0.4105 H 0 0 0 0 0 0 5.6338 -1.5923 -3.6160 H 0 0 0 0 0 0 7.1289 0.1784 -4.4775 H 0 0 0 0 0 0 5.5857 -2.6996 -0.0047 H 0 0 0 0 0 0 5.3392 -3.2354 -1.6511 H 0 0 0 0 0 0 4.3891 -0.0515 0.0267 H 0 0 0 0 0 0 3.7186 -1.2743 1.0850 H 0 0 0 0 0 0 2.9901 1.7299 0.1170 H 0 0 0 0 0 0 0.0034 0.8616 -1.8613 H 0 0 0 0 0 0 -1.9540 2.3282 -2.0950 H 0 0 0 0 0 0 1.4755 3.3485 1.3653 H 0 0 0 0 0 0 -1.3709 5.4367 0.9652 H 0 0 0 0 0 0 -3.0604 4.2577 -1.2515 H 0 0 0 0 0 0 -0.6058 -2.7573 -1.3158 H 0 0 0 0 0 0 -0.8973 -3.9823 -3.5986 H 0 0 0 0 0 0 -0.8146 -6.2049 -4.6870 H 0 0 0 0 0 0 1.7127 -5.4488 -0.4715 H 0 0 0 0 0 0 1.4718 -8.6864 -1.5703 H 0 0 0 0 0 0 1.4409 -8.6905 -3.6911 H 0 0 0 0 0 0 3.0609 -3.5404 0.0583 H 0 0 0 0 0 0 3.0264 -3.6414 -1.6958 H 0 0 0 0 0 0 3.8662 -1.8657 -0.9533 N 0 3 2 0 0 0 3.7289 -1.4137 -1.8483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 55 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 55 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03611426 > 11.6463 > 0.000117448 > 1 > 55_R_31_8_7_56 > 55_R_31_8_7_56 > ZINC03611426-1372 $$$$ ZINC03614156 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.8747 -7.6638 0.3947 C 0 0 0 0 0 0 -8.0491 -6.8733 0.5070 O 0 0 0 0 0 0 -7.9151 -5.5029 0.4784 C 0 0 0 0 0 0 -9.0964 -4.7444 0.5882 C 0 0 0 0 0 0 -9.0560 -3.3366 0.5685 C 0 0 0 0 0 0 -7.8268 -2.6558 0.4382 C 0 0 0 0 0 0 -6.6396 -3.4146 0.3279 C 0 0 0 0 0 0 -6.6796 -4.8230 0.3474 C 0 0 0 0 0 0 -7.8039 -1.1762 0.4196 C 0 0 0 0 0 0 -6.7575 -0.4686 0.3128 N 0 0 0 0 0 0 -7.0840 0.8946 0.3278 O 0 0 0 0 0 0 -5.8812 1.6432 0.1871 C 0 0 0 0 0 0 -6.1282 3.1597 0.1860 C 0 0 0 0 0 0 -7.3428 3.6219 0.2277 N 0 0 0 0 0 0 -7.5298 5.0076 0.2308 C 0 0 0 0 0 0 -8.8399 5.5233 0.3011 C 0 0 0 0 0 0 -9.0569 6.9150 0.3055 C 0 0 0 0 0 0 -7.9638 7.8001 0.2389 C 0 0 0 0 0 0 -6.6521 7.2920 0.1679 C 0 0 0 0 0 0 -6.4339 5.8967 0.1646 C 0 0 0 0 0 0 -5.0490 5.3207 0.0865 C 0 0 0 0 0 0 -4.0753 6.0740 -0.0157 O 0 0 0 0 0 0 -4.9490 3.9581 0.1524 N 0 0 0 0 0 0 -3.7265 3.3185 0.0206 N 0 0 0 0 0 0 -2.7925 3.5069 0.8949 C 0 0 0 0 0 0 -1.4626 2.8643 0.8252 C 0 0 0 0 0 0 -0.5925 3.0693 1.9200 C 0 0 0 0 0 0 0.6891 2.4876 1.9465 C 0 0 0 0 0 0 1.1222 1.6907 0.8735 C 0 0 0 0 0 0 0.2708 1.4797 -0.2279 C 0 0 0 0 0 0 -1.0133 2.0608 -0.2615 C 0 0 0 0 0 0 -1.7830 1.8251 -1.3663 O 0 0 0 0 0 0 2.3657 1.1322 0.9119 O 0 0 0 0 0 0 -6.3653 -7.4886 -0.5538 H 0 0 0 0 0 0 -6.1847 -7.4718 1.2175 H 0 0 0 0 0 0 -7.1463 -8.7187 0.4325 H 0 0 0 0 0 0 -10.0447 -5.2522 0.6885 H 0 0 0 0 0 0 -9.9799 -2.7828 0.6545 H 0 0 0 0 0 0 -5.6856 -2.9168 0.2265 H 0 0 0 0 0 0 -5.7464 -5.3577 0.2597 H 0 0 0 0 0 0 -8.7801 -0.6892 0.5066 H 0 0 0 0 0 0 -5.3923 1.3638 -0.7482 H 0 0 0 0 0 0 -5.2098 1.3880 1.0092 H 0 0 0 0 0 0 -9.6832 4.8493 0.3514 H 0 0 0 0 0 0 -10.0638 7.3024 0.3591 H 0 0 0 0 0 0 -8.1306 8.8678 0.2409 H 0 0 0 0 0 0 -5.8138 7.9727 0.1145 H 0 0 0 0 0 0 -2.9812 4.1703 1.7411 H 0 0 0 0 0 0 -0.9013 3.6776 2.7579 H 0 0 0 0 0 0 1.3421 2.6531 2.7917 H 0 0 0 0 0 0 0.5928 0.8731 -1.0613 H 0 0 0 0 0 0 -2.5940 2.3175 -1.3292 H 0 0 0 0 0 0 2.5835 0.6281 0.1426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03614156 > 63.554 > 4.50899e-05 > 1 > ZINC03614156-1373 $$$$ ZINC03618540 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.4510 2.8584 3.2315 C 0 0 0 0 0 0 6.7003 3.0111 2.5994 C 0 0 0 0 0 0 6.8665 2.5880 1.2675 C 0 0 0 0 0 0 5.7789 2.0164 0.5842 C 0 0 0 0 0 0 4.5033 1.8467 1.1976 C 0 0 0 0 0 0 4.3668 2.2828 2.5362 C 0 0 0 0 0 0 3.6209 1.2372 0.2375 C 0 0 0 0 0 0 4.3540 1.0579 -0.9083 C 0 0 0 0 0 0 5.6417 1.5229 -0.6965 N 0 0 0 0 0 0 6.3663 1.5026 -1.3982 H 0 0 0 0 0 0 2.1834 0.8724 0.4378 C 0 0 0 0 0 0 1.2562 2.0727 0.2127 C 0 0 0 0 0 0 -0.1374 1.7243 0.4203 N 0 0 0 0 0 0 -1.2970 2.4501 0.2040 C 0 0 0 0 0 0 -1.3180 3.6862 -0.2999 N 0 0 0 0 0 0 -2.6115 4.1800 -0.4151 N 0 0 0 0 0 0 -3.5237 3.2995 0.0158 C 0 0 0 0 0 0 -2.8713 1.7664 0.5783 S 0 0 0 0 0 0 -4.9202 3.5322 -0.0124 N 0 0 0 0 0 0 -5.5768 4.6861 -0.2043 C 0 0 0 0 0 0 -5.0628 5.8000 -0.2457 O 0 0 0 0 0 0 -7.0717 4.5467 -0.2406 C 0 0 0 0 0 0 -7.6885 3.4456 -0.8789 C 0 0 0 0 0 0 -9.0921 3.3447 -0.9171 C 0 0 0 0 0 0 -9.8876 4.3457 -0.3271 C 0 0 0 0 0 0 -9.2917 5.4638 0.3012 C 0 0 0 0 0 0 -7.8805 5.5536 0.3324 C 0 0 0 0 0 0 -10.1287 6.5171 0.9132 N 0 3 0 0 0 0 -11.3481 6.4088 0.8273 O 0 0 0 0 0 0 -9.5676 7.4454 1.4857 O 0 5 0 0 0 0 5.3222 3.1864 4.2537 H 0 0 0 0 0 0 7.5277 3.4543 3.1360 H 0 0 0 0 0 0 7.8207 2.7050 0.7776 H 0 0 0 0 0 0 3.4124 2.1737 3.0278 H 0 0 0 0 0 0 4.0569 0.6371 -1.8596 H 0 0 0 0 0 0 2.0459 0.4838 1.4476 H 0 0 0 0 0 0 1.9094 0.0627 -0.2396 H 0 0 0 0 0 0 1.3779 2.4586 -0.8009 H 0 0 0 0 0 0 1.5200 2.8868 0.8901 H 0 0 0 0 0 0 -0.2844 0.8112 0.8205 H 0 0 0 0 0 0 -5.5031 2.7284 0.1420 H 0 0 0 0 0 0 -7.0960 2.6810 -1.3612 H 0 0 0 0 0 0 -9.5624 2.5042 -1.4079 H 0 0 0 0 0 0 -10.9644 4.2591 -0.3652 H 0 0 0 0 0 0 -7.4090 6.4076 0.8007 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03618540 > 0.511131 > 0.000120177 > 1 > ZINC03618540-1374 $$$$ ZINC03619889 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.4690 1.1627 4.8787 C 0 0 0 0 0 0 4.1657 2.4287 4.4113 C 0 0 0 0 0 0 4.2804 3.5137 5.3064 C 0 0 0 0 0 0 4.9194 4.7020 4.9089 C 0 0 0 0 0 0 5.4530 4.8093 3.6128 C 0 0 0 0 0 0 5.3432 3.7322 2.7139 C 0 0 0 0 0 0 4.6883 2.5362 3.0975 C 0 0 0 0 0 0 4.5778 1.4135 2.2296 N 0 0 0 0 0 0 4.6166 1.3634 0.8852 C 0 0 0 0 0 0 4.6538 2.3711 0.1799 O 0 0 0 0 0 0 4.5547 -0.0440 0.2174 C 0 0 0 0 0 0 5.0957 0.0836 -1.2561 C 0 0 0 0 0 0 5.3311 -1.2557 -1.9900 C 0 0 0 0 0 0 6.2441 -2.1951 -1.1962 C 0 0 0 0 0 0 5.7338 -2.3626 0.2380 C 0 0 0 0 0 0 5.5964 -0.9897 0.9178 C 0 0 0 0 0 0 3.1325 -0.5526 0.2653 N 0 0 0 0 0 0 2.2884 -0.3285 -0.8682 C 0 0 0 0 0 0 1.8578 0.9811 -1.1838 C 0 0 0 0 0 0 1.0158 1.2048 -2.2897 C 0 0 0 0 0 0 0.5928 0.1234 -3.0853 C 0 0 0 0 0 0 1.0141 -1.1834 -2.7760 C 0 0 0 0 0 0 1.8593 -1.4093 -1.6735 C 0 0 0 0 0 0 2.5580 -1.0286 1.4133 C 0 0 0 0 0 0 3.1242 -1.0071 2.5103 O 0 0 0 0 0 0 1.1240 -1.5956 1.4238 C 0 0 0 0 0 0 1.2045 -3.0896 1.3196 C 0 0 0 0 0 0 1.8486 -3.8487 2.2139 N 0 0 0 0 0 0 2.3638 -3.5339 3.0263 H 0 0 0 0 0 0 1.7424 -5.1473 1.8594 N 0 0 0 0 0 0 1.0017 -5.0677 0.7638 C 0 0 0 0 0 0 0.6350 -3.8215 0.3648 N 0 0 0 0 0 0 0.6224 -6.1843 0.0382 N 0 0 0 0 0 0 4.1321 0.3021 4.7881 H 0 0 0 0 0 0 3.1628 1.2374 5.9222 H 0 0 0 0 0 0 2.5752 0.9817 4.2815 H 0 0 0 0 0 0 3.8783 3.4418 6.3065 H 0 0 0 0 0 0 5.0039 5.5292 5.5990 H 0 0 0 0 0 0 5.9509 5.7172 3.3051 H 0 0 0 0 0 0 5.7779 3.8436 1.7318 H 0 0 0 0 0 0 4.3671 0.5293 2.6762 H 0 0 0 0 0 0 4.4607 0.7233 -1.8693 H 0 0 0 0 0 0 6.0522 0.6096 -1.2336 H 0 0 0 0 0 0 5.7704 -1.0610 -2.9691 H 0 0 0 0 0 0 4.3886 -1.7585 -2.1888 H 0 0 0 0 0 0 7.2582 -1.7927 -1.1807 H 0 0 0 0 0 0 6.3058 -3.1653 -1.6910 H 0 0 0 0 0 0 6.4291 -2.9866 0.8009 H 0 0 0 0 0 0 4.7781 -2.8886 0.2407 H 0 0 0 0 0 0 6.5750 -0.5057 0.8971 H 0 0 0 0 0 0 5.4146 -1.1396 1.9790 H 0 0 0 0 0 0 2.1716 1.8254 -0.5860 H 0 0 0 0 0 0 0.6956 2.2090 -2.5278 H 0 0 0 0 0 0 -0.0544 0.2964 -3.9332 H 0 0 0 0 0 0 0.6882 -2.0155 -3.3834 H 0 0 0 0 0 0 2.1729 -2.4196 -1.4497 H 0 0 0 0 0 0 0.6488 -1.3394 2.3707 H 0 0 0 0 0 0 0.4735 -1.1939 0.6484 H 0 0 0 0 0 0 1.0522 -7.0669 0.2613 H 0 0 0 0 0 0 0.2076 -6.0468 -0.8685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC03619889 > -4.20155 > 5.4786e-05 > 1 > ZINC03619889-1375 $$$$ ZINC03629962 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.8693 9.5495 -0.8246 C 0 0 0 0 0 0 1.4866 8.1506 -0.8613 C 0 0 0 0 0 0 0.4546 7.2102 -0.5972 O 0 0 0 0 0 0 0.7835 5.8778 -0.4235 C 0 0 0 0 0 0 2.0622 5.3752 -0.7636 C 0 0 0 0 0 0 2.3698 4.0193 -0.5870 C 0 0 0 0 0 0 1.4054 3.1350 -0.0774 C 0 0 0 0 0 0 1.7492 1.7753 0.0748 C 0 0 0 0 0 0 0.8088 0.8560 0.5692 C 0 0 0 0 0 0 -0.4803 1.2975 0.9090 C 0 0 0 0 0 0 -0.8260 2.6538 0.7592 C 0 0 0 0 0 0 0.1100 3.6056 0.2707 C 0 0 0 0 0 0 -0.2043 4.9918 0.1013 C 0 0 0 0 0 0 -1.5572 5.5424 0.4965 C 0 0 0 0 0 0 -2.0520 5.2868 1.5935 O 0 0 0 0 0 0 -2.1361 6.3055 -0.4421 N 0 0 0 0 0 0 -3.3921 6.9527 -0.4164 C 0 0 0 0 0 0 -4.4077 6.5768 0.3721 N 0 0 0 0 0 0 -5.5364 7.3621 0.1732 N 0 0 0 0 0 0 -5.3388 8.2928 -0.7635 C 0 0 0 0 0 0 -3.7451 8.2897 -1.5020 S 0 0 0 0 0 0 -6.3025 9.2060 -1.1559 N 0 0 0 0 0 0 -7.6635 9.4020 -0.7045 C 0 0 0 0 0 0 -8.3439 10.5464 -1.4606 C 0 0 0 0 0 0 -9.7054 10.7369 -1.0001 N 0 0 0 0 0 0 -10.5953 11.6460 -1.4396 C 0 0 0 0 0 0 -10.2756 12.5674 -2.4619 C 0 0 0 0 0 0 -11.2319 13.5056 -2.8975 C 0 0 0 0 0 0 -12.5136 13.5301 -2.3153 C 0 0 0 0 0 0 -12.8369 12.6141 -1.2963 C 0 0 0 0 0 0 -11.8807 11.6759 -0.8607 C 0 0 0 0 0 0 1.6222 10.3133 -1.0195 H 0 0 0 0 0 0 0.0849 9.6524 -1.5746 H 0 0 0 0 0 0 0.4293 9.7553 0.1516 H 0 0 0 0 0 0 2.2760 8.0770 -0.1112 H 0 0 0 0 0 0 1.9257 7.9704 -1.8436 H 0 0 0 0 0 0 2.8353 6.0101 -1.1673 H 0 0 0 0 0 0 3.3534 3.6596 -0.8517 H 0 0 0 0 0 0 2.7379 1.4287 -0.1886 H 0 0 0 0 0 0 1.0746 -0.1847 0.6860 H 0 0 0 0 0 0 -1.2098 0.5966 1.2883 H 0 0 0 0 0 0 -1.8321 2.9323 1.0339 H 0 0 0 0 0 0 -1.5323 6.5255 -1.2172 H 0 0 0 0 0 0 -6.0045 9.8502 -1.8710 H 0 0 0 0 0 0 -8.2145 8.4703 -0.8439 H 0 0 0 0 0 0 -7.6486 9.6069 0.3674 H 0 0 0 0 0 0 -7.7892 11.4752 -1.3167 H 0 0 0 0 0 0 -8.3589 10.3339 -2.5309 H 0 0 0 0 0 0 -10.0110 10.1147 -0.2652 H 0 0 0 0 0 0 -9.2998 12.5674 -2.9228 H 0 0 0 0 0 0 -10.9803 14.2068 -3.6794 H 0 0 0 0 0 0 -13.2470 14.2499 -2.6495 H 0 0 0 0 0 0 -13.8191 12.6298 -0.8471 H 0 0 0 0 0 0 -12.1464 10.9809 -0.0779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03629962 > -3.03841 > 6.11619e-05 > 1 > ZINC03629962-1376 $$$$ ZINC03630413 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.9200 -0.3838 0.7766 C 0 0 0 0 0 0 -1.9606 0.3568 1.9880 O 0 0 0 0 0 0 -0.8546 0.3175 2.8151 C 0 0 0 0 0 0 0.3196 -0.4223 2.5308 C 0 0 0 0 0 0 1.4083 -0.4049 3.4236 C 0 0 0 0 0 0 1.3431 0.3511 4.6141 C 0 0 0 0 0 0 0.1813 1.0981 4.8944 C 0 0 0 0 0 0 -0.9215 1.0698 4.0085 C 0 0 0 0 0 0 -2.1223 1.7946 4.2162 N 0 0 0 0 0 0 -2.6363 2.3093 5.3429 C 0 0 0 0 0 0 -2.0707 2.3343 6.4337 O 0 0 0 0 0 0 -3.9790 2.9613 5.1766 C 0 0 0 0 0 0 -4.9372 2.4489 4.2675 C 0 0 0 0 0 0 -6.1985 3.0660 4.1386 C 0 0 0 0 0 0 -6.5155 4.1933 4.9263 C 0 0 0 0 0 0 -5.5738 4.6877 5.8371 C 0 0 0 0 0 0 -4.3107 4.0800 5.9721 C 0 0 0 0 0 0 -5.9303 5.8043 6.6111 N 0 0 0 0 0 0 -5.2569 6.1622 7.2739 H 0 0 0 0 0 0 -7.1208 6.4556 6.5524 C 0 0 0 0 0 0 -7.3026 7.7612 7.5780 S 0 0 0 0 0 0 -8.0488 5.9635 5.6476 N 0 0 0 0 0 0 -7.8438 4.8863 4.8292 C 0 0 0 0 0 0 -8.6790 4.4600 4.0254 O 0 0 0 0 0 0 -9.3259 6.5968 5.5290 C 0 0 0 0 0 0 -9.5153 7.6486 4.6028 C 0 0 0 0 0 0 -10.7754 8.2657 4.4826 C 0 0 0 0 0 0 -11.8516 7.8351 5.2824 C 0 0 0 0 0 0 -11.6691 6.7854 6.2034 C 0 0 0 0 0 0 -10.4107 6.1654 6.3270 C 0 0 0 0 0 0 2.5068 0.4072 5.5571 C 0 0 0 0 0 0 2.8014 1.4237 6.1720 O 0 0 0 0 0 0 3.1670 -0.7294 5.7353 N 0 0 0 0 0 0 -1.7996 -1.4514 0.9654 H 0 0 0 0 0 0 -1.1168 -0.0382 0.1244 H 0 0 0 0 0 0 -2.8594 -0.2489 0.2406 H 0 0 0 0 0 0 0.4151 -1.0060 1.6284 H 0 0 0 0 0 0 2.3025 -0.9578 3.1755 H 0 0 0 0 0 0 0.1626 1.6930 5.7965 H 0 0 0 0 0 0 -2.7157 1.8431 3.4032 H 0 0 0 0 0 0 -4.7221 1.5732 3.6710 H 0 0 0 0 0 0 -6.9252 2.6709 3.4417 H 0 0 0 0 0 0 -3.5886 4.4615 6.6817 H 0 0 0 0 0 0 -8.6960 7.9870 3.9855 H 0 0 0 0 0 0 -10.9158 9.0710 3.7766 H 0 0 0 0 0 0 -12.8175 8.3105 5.1898 H 0 0 0 0 0 0 -12.4947 6.4556 6.8170 H 0 0 0 0 0 0 -10.2809 5.3619 7.0372 H 0 0 0 0 0 0 2.8579 -1.5671 5.2737 H 0 0 0 0 0 0 3.9309 -0.7271 6.3911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M END > ZINC03630413 > -7.23835 > 9.99961e-05 > 1 > ZINC03630413-1377 $$$$ ZINC03631187 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.8873 -0.5345 2.6857 C 0 0 0 0 0 0 7.6293 0.3395 2.6298 C 0 0 0 0 0 0 6.7877 0.0778 1.3728 C 0 0 0 0 0 0 5.5288 0.9534 1.3167 C 0 0 0 0 0 0 4.6862 0.6874 0.0521 C 0 0 0 0 0 0 3.4686 1.5420 -0.0025 N 0 0 0 0 0 0 2.3479 1.0229 0.5911 C 0 0 0 0 0 0 2.3127 -0.0706 1.1635 O 0 0 0 0 0 0 1.0940 1.8459 0.5334 C 0 0 0 0 0 0 -0.1198 1.4051 1.1033 C 0 0 0 0 0 0 -1.2704 2.2165 1.0250 C 0 0 0 0 0 0 -1.2190 3.4698 0.3665 C 0 0 0 0 0 0 0.0037 3.9098 -0.1865 C 0 0 0 0 0 0 1.1472 3.0925 -0.1012 C 0 0 0 0 0 0 2.3757 3.5018 -0.6443 N 0 0 0 0 0 0 2.4233 4.4072 -1.0900 H 0 0 0 0 0 0 3.5293 2.7859 -0.6158 C 0 0 0 0 0 0 4.8559 3.5137 -1.3218 S 0 0 0 0 0 0 -2.4270 4.3585 0.2868 C 0 0 0 0 0 0 -2.2935 5.5801 0.2767 O 0 0 0 0 0 0 -3.5930 3.7068 0.1658 N 0 0 0 0 0 0 -4.9184 4.2083 0.1180 C 0 0 0 0 0 0 -5.2463 5.5427 -0.2189 C 0 0 0 0 0 0 -6.5912 5.9632 -0.2476 C 0 0 0 0 0 0 -7.6131 5.0311 0.0354 C 0 0 0 0 0 0 -7.2920 3.6979 0.3547 C 0 0 0 0 0 0 -5.9408 3.2745 0.3966 C 0 0 0 0 0 0 -5.5456 1.9846 0.6947 O 0 0 0 0 0 0 -6.5518 1.0211 0.9722 C 0 0 0 0 0 0 -6.9187 7.3769 -0.6230 C 0 0 0 0 0 0 -6.2674 8.0011 -1.4503 O 0 0 0 0 0 0 -7.9221 7.9375 0.0390 N 0 0 0 0 0 0 9.5346 -0.3501 1.8277 H 0 0 0 0 0 0 9.4650 -0.3274 3.5870 H 0 0 0 0 0 0 8.6321 -1.5946 2.6917 H 0 0 0 0 0 0 7.9204 1.3904 2.6639 H 0 0 0 0 0 0 7.0258 0.1580 3.5202 H 0 0 0 0 0 0 6.5001 -0.9741 1.3401 H 0 0 0 0 0 0 7.3951 0.2600 0.4849 H 0 0 0 0 0 0 5.8223 2.0035 1.3537 H 0 0 0 0 0 0 4.9245 0.7704 2.2065 H 0 0 0 0 0 0 4.4233 -0.3719 0.0193 H 0 0 0 0 0 0 5.3049 0.7969 -0.8388 H 0 0 0 0 0 0 -0.1660 0.4489 1.6067 H 0 0 0 0 0 0 -2.1845 1.8705 1.4871 H 0 0 0 0 0 0 0.0513 4.8755 -0.6720 H 0 0 0 0 0 0 -3.5381 2.7014 0.2056 H 0 0 0 0 0 0 -4.4809 6.2643 -0.4667 H 0 0 0 0 0 0 -8.6510 5.3264 -0.0135 H 0 0 0 0 0 0 -8.1042 3.0166 0.5553 H 0 0 0 0 0 0 -7.2157 0.8801 0.1181 H 0 0 0 0 0 0 -6.0819 0.0609 1.1850 H 0 0 0 0 0 0 -7.1408 1.2999 1.8470 H 0 0 0 0 0 0 -8.3922 7.4260 0.7654 H 0 0 0 0 0 0 -8.1391 8.8983 -0.1692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03631187 > -22.1345 > 8.33168e-05 > 1 > ZINC03631187-1378 $$$$ ZINC03639403 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 14.2439 -8.9695 -6.7999 C 0 0 0 0 0 0 13.2468 -8.4181 -5.8014 C 0 0 0 0 0 0 11.8649 -8.5978 -6.0069 C 0 0 0 0 0 0 10.9355 -8.0839 -5.0822 C 0 0 0 0 0 0 11.3811 -7.3771 -3.9388 C 0 0 0 0 0 0 12.7674 -7.2043 -3.7388 C 0 0 0 0 0 0 13.6953 -7.7185 -4.6643 C 0 0 0 0 0 0 10.5142 -6.8324 -2.9535 N 0 0 0 0 0 0 9.1329 -6.7281 -2.9717 C 0 0 0 0 0 0 8.3565 -7.0943 -3.8533 O 0 0 0 0 0 0 8.7441 -6.1306 -1.8263 O 0 0 0 0 0 0 7.4088 -5.8936 -1.6084 C 0 0 0 0 0 0 6.7287 -6.6168 -0.6064 C 0 0 0 0 0 0 5.3575 -6.3894 -0.3668 C 0 0 0 0 0 0 4.6538 -5.4209 -1.1197 C 0 0 0 0 0 0 5.3409 -4.6755 -2.1057 C 0 0 0 0 0 0 6.7112 -4.9078 -2.3429 C 0 0 0 0 0 0 3.2257 -5.1967 -0.8826 C 0 0 0 0 0 0 2.7194 -7.1769 -0.8844 H 0 0 0 0 0 0 2.7290 -3.9574 -0.8069 N 0 0 0 0 0 0 1.3969 -3.7295 -0.5388 O 0 0 0 0 0 0 1.2498 -2.4169 -0.2509 C 0 0 0 0 0 0 2.1946 -1.6207 -0.2440 O 0 0 0 0 0 0 -0.0841 -2.1755 0.0083 N 0 0 0 0 0 0 -0.7129 -0.9471 0.3462 C 0 0 0 0 0 0 -0.0090 0.2286 0.7040 C 0 0 0 0 0 0 -0.7107 1.4037 1.0351 C 0 0 0 0 0 0 -2.1190 1.4196 1.0192 C 0 0 0 0 0 0 -2.8238 0.2517 0.6686 C 0 0 0 0 0 0 -2.1240 -0.9241 0.3375 C 0 0 0 0 0 0 -2.8709 2.6866 1.3726 C 0 0 0 0 0 0 14.4512 -8.2295 -7.5733 H 0 0 0 0 0 0 15.1840 -9.2279 -6.3113 H 0 0 0 0 0 0 13.8582 -9.8692 -7.2803 H 0 0 0 0 0 0 11.5096 -9.1328 -6.8760 H 0 0 0 0 0 0 9.8887 -8.2540 -5.2789 H 0 0 0 0 0 0 13.1376 -6.6725 -2.8747 H 0 0 0 0 0 0 14.7531 -7.5734 -4.4973 H 0 0 0 0 0 0 10.9519 -6.4396 -2.1358 H 0 0 0 0 0 0 7.2633 -7.3592 -0.0287 H 0 0 0 0 0 0 4.8596 -6.9613 0.4050 H 0 0 0 0 0 0 4.8284 -3.9357 -2.7064 H 0 0 0 0 0 0 7.2284 -4.3456 -3.1094 H 0 0 0 0 0 0 3.2638 -3.0859 -0.7572 H 0 0 0 0 0 0 -0.6886 -2.9738 -0.0978 H 0 0 0 0 0 0 1.0684 0.2637 0.7404 H 0 0 0 0 0 0 -0.1606 2.2944 1.3034 H 0 0 0 0 0 0 -3.9044 0.2537 0.6521 H 0 0 0 0 0 0 -2.6896 -1.8053 0.0730 H 0 0 0 0 0 0 -3.0383 3.2875 0.4784 H 0 0 0 0 0 0 -3.8396 2.4556 1.8168 H 0 0 0 0 0 0 -2.3093 3.2871 2.0890 H 0 0 0 0 0 0 2.3924 -6.2324 -0.7413 N 0 3 0 0 0 0 1.4104 -6.0561 -0.5854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 20 1 0 0 0 18 53 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03639403 > -26.5231 > 7.42947e-05 > 1 > ZINC03639403-1379 $$$$ ZINC03662992 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.5153 -0.4503 -0.1195 C 0 0 0 0 0 0 -6.3217 -1.0739 -0.1399 C 0 0 0 0 0 0 -5.0510 -0.3238 -0.1246 C 0 0 0 0 0 0 -4.9128 0.8489 0.6495 C 0 0 0 0 0 0 -3.7029 1.5701 0.6532 C 0 0 0 0 0 0 -2.6023 1.1359 -0.1168 C 0 0 0 0 0 0 -2.7447 -0.0292 -0.9024 C 0 0 0 0 0 0 -3.9546 -0.7502 -0.9065 C 0 0 0 0 0 0 -1.3382 1.8967 -0.1240 C 0 0 0 0 0 0 -1.3200 3.2432 -0.1116 C 0 0 0 0 0 0 -0.1965 1.1117 -0.0922 N 0 0 0 0 0 0 1.0914 1.6346 -0.0511 N 0 0 0 0 0 0 2.1522 0.8248 0.0536 C 0 0 0 0 0 0 2.0393 -0.3990 0.1245 O 0 0 0 0 0 0 3.4849 1.5135 0.0902 C 0 0 0 0 0 0 3.7759 2.5393 -0.8409 C 0 0 0 0 0 0 5.0303 3.1805 -0.8309 C 0 0 0 0 0 0 6.0068 2.7983 0.1076 C 0 0 0 0 0 0 5.7275 1.7743 1.0326 C 0 0 0 0 0 0 4.4748 1.1301 1.0264 C 0 0 0 0 0 0 4.2352 0.1645 1.9455 F 0 0 0 0 0 0 -6.1744 -2.4520 -0.1246 N 0 0 0 0 0 0 -7.2471 -3.3363 -0.0901 N 0 0 0 0 0 0 -7.0425 -4.6480 0.0823 C 0 0 0 0 0 0 -5.9149 -5.1256 0.2080 O 0 0 0 0 0 0 -8.2813 -5.4947 0.0973 C 0 0 0 0 0 0 -9.3992 -5.0973 0.8693 C 0 0 0 0 0 0 -10.5613 -5.8928 0.9085 C 0 0 0 0 0 0 -10.6140 -7.0953 0.1795 C 0 0 0 0 0 0 -9.5038 -7.5008 -0.5855 C 0 0 0 0 0 0 -8.3396 -6.7089 -0.6277 C 0 0 0 0 0 0 -7.2998 -7.1206 -1.3920 F 0 0 0 0 0 0 -8.4515 -0.9853 -0.1057 H 0 0 0 0 0 0 -7.5767 0.6284 -0.1208 H 0 0 0 0 0 0 -5.7334 1.1962 1.2594 H 0 0 0 0 0 0 -3.6204 2.4557 1.2657 H 0 0 0 0 0 0 -1.9289 -0.3699 -1.5234 H 0 0 0 0 0 0 -4.0399 -1.6277 -1.5310 H 0 0 0 0 0 0 -2.2403 3.8094 -0.1251 H 0 0 0 0 0 0 -0.4049 3.8134 -0.0921 H 0 0 0 0 0 0 -0.2573 0.1034 0.0215 H 0 0 0 0 0 0 1.1686 2.6386 -0.0752 H 0 0 0 0 0 0 3.0431 2.8280 -1.5809 H 0 0 0 0 0 0 5.2469 3.9599 -1.5481 H 0 0 0 0 0 0 6.9711 3.2856 0.1169 H 0 0 0 0 0 0 6.4736 1.4768 1.7547 H 0 0 0 0 0 0 -5.2587 -2.8794 -0.0145 H 0 0 0 0 0 0 -8.1607 -2.9388 -0.2377 H 0 0 0 0 0 0 -9.3643 -4.1872 1.4510 H 0 0 0 0 0 0 -11.4095 -5.5852 1.5042 H 0 0 0 0 0 0 -11.5023 -7.7097 0.2090 H 0 0 0 0 0 0 -9.5388 -8.4231 -1.1465 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 M END > ZINC03662992 > 14.7524 > 6.22402e-05 > 1 > ZINC03662992-1380 $$$$ ZINC03663860 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.2427 0.7613 -0.1707 C 0 0 0 0 0 0 -1.3360 -0.4378 0.0703 C 0 0 0 0 0 0 -1.1252 -0.8096 1.2209 O 0 0 0 0 0 0 -0.8368 -1.0269 -1.0301 N 0 0 0 0 0 0 0.0365 -2.1458 -1.1244 C 0 0 0 0 0 0 0.9086 -2.5407 -0.0828 C 0 0 0 0 0 0 1.7618 -3.6457 -0.2548 C 0 0 0 0 0 0 1.7550 -4.3634 -1.4649 C 0 0 0 0 0 0 0.8947 -3.9831 -2.5187 C 0 0 0 0 0 0 0.0502 -2.8640 -2.3400 C 0 0 0 0 0 0 0.8955 -4.7326 -3.7890 C 0 0 0 0 0 0 0.8117 -4.1118 -4.9810 C 0 0 0 0 0 0 0.9384 -6.1092 -3.6365 N 0 0 0 0 0 0 0.9418 -7.0016 -4.7031 N 0 0 0 0 0 0 0.9836 -8.3206 -4.4811 C 0 0 0 0 0 0 0.9796 -8.7986 -3.3476 O 0 0 0 0 0 0 0.9555 -9.2090 -5.6949 C 0 0 0 0 0 0 1.5405 -8.8082 -6.9189 C 0 0 0 0 0 0 1.5381 -9.6770 -8.0287 C 0 0 0 0 0 0 0.9601 -10.9610 -7.9242 C 0 0 0 0 0 0 0.3896 -11.3706 -6.7009 C 0 0 0 0 0 0 0.3896 -10.4985 -5.5962 C 0 0 0 0 0 0 0.9544 -11.9037 -9.1130 C 0 0 0 0 0 0 -0.5187 -13.1168 -10.6847 C 0 0 0 0 0 0 -1.9963 -13.3811 -11.0030 C 0 0 0 0 0 0 -2.7416 -12.1078 -11.3573 C 0 0 0 0 0 0 -3.9900 -12.1934 -12.0074 C 0 0 0 0 0 0 -4.7093 -11.0234 -12.3133 C 0 0 0 0 0 0 -4.1861 -9.7640 -11.9676 C 0 0 0 0 0 0 -2.9411 -9.6724 -11.3174 C 0 0 0 0 0 0 -2.2119 -10.8405 -11.0089 C 0 0 0 0 0 0 -0.8575 -10.7113 -10.3251 C 0 0 0 0 0 0 -1.7161 1.5364 -0.7272 H 0 0 0 0 0 0 -3.1313 0.4650 -0.7277 H 0 0 0 0 0 0 -2.5655 1.1880 0.7797 H 0 0 0 0 0 0 -1.1666 -0.6531 -1.9045 H 0 0 0 0 0 0 0.9465 -2.0040 0.8540 H 0 0 0 0 0 0 2.4268 -3.9378 0.5451 H 0 0 0 0 0 0 2.4285 -5.2001 -1.5818 H 0 0 0 0 0 0 -0.6115 -2.5706 -3.1410 H 0 0 0 0 0 0 0.7872 -4.6460 -5.9169 H 0 0 0 0 0 0 0.7704 -3.0334 -5.0400 H 0 0 0 0 0 0 0.9204 -6.5304 -2.7109 H 0 0 0 0 0 0 0.9009 -6.5926 -5.6215 H 0 0 0 0 0 0 2.0175 -7.8418 -7.0080 H 0 0 0 0 0 0 2.0039 -9.3495 -8.9482 H 0 0 0 0 0 0 -0.0374 -12.3567 -6.5812 H 0 0 0 0 0 0 -0.0339 -10.8236 -4.6541 H 0 0 0 0 0 0 1.6922 -11.5890 -9.8539 H 0 0 0 0 0 0 1.2722 -12.8862 -8.7588 H 0 0 0 0 0 0 0.0267 -12.8781 -11.6002 H 0 0 0 0 0 0 -0.0737 -14.0280 -10.2813 H 0 0 0 0 0 0 -2.4957 -13.8415 -10.1487 H 0 0 0 0 0 0 -2.0777 -14.0921 -11.8276 H 0 0 0 0 0 0 -4.4100 -13.1541 -12.2734 H 0 0 0 0 0 0 -5.6665 -11.0911 -12.8123 H 0 0 0 0 0 0 -4.7431 -8.8678 -12.2049 H 0 0 0 0 0 0 -2.5543 -8.6946 -11.0654 H 0 0 0 0 0 0 -0.9342 -9.9425 -9.5543 H 0 0 0 0 0 0 -0.1345 -10.3562 -11.0617 H 0 0 0 0 0 0 -0.3940 -11.9909 -9.7264 N 0 3 2 0 0 0 -1.0369 -12.1827 -8.9709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03663860 > 61_R_23_32_24_62 > 22.25 > 4.89059e-05 > 1 > 61_R_23_32_24_62 > 61_R_23_32_24_62 > ZINC03663860-1381 $$$$ ZINC03671841 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1649 0.2099 -0.1792 C 0 0 0 0 0 0 0.6174 0.1060 -1.3461 C 0 0 0 0 0 0 1.9702 -0.2783 -1.2562 C 0 0 0 0 0 0 2.5427 -0.5592 0.0014 C 0 0 0 0 0 0 1.7584 -0.4547 1.1684 C 0 0 0 0 0 0 0.4057 -0.0704 1.0780 C 0 0 0 0 0 0 3.9372 -0.9556 0.0943 C 0 0 0 0 0 0 5.1065 -1.2990 0.1709 C 0 0 0 0 0 0 6.4435 -1.7203 0.2557 C 0 0 0 0 0 0 7.6154 -1.0345 0.4154 C 0 0 0 0 0 0 8.6544 -2.0070 0.4291 C 0 0 0 0 0 0 8.0486 -3.2227 0.2769 C 0 0 0 0 0 0 6.6967 -3.0566 0.1701 O 0 0 0 0 0 0 8.6183 -4.5809 0.2176 C 0 0 0 0 0 0 9.8282 -4.7740 0.3096 O 0 0 0 0 0 0 7.7305 -5.5666 0.0589 N 0 0 0 0 0 0 8.0800 -6.9778 -0.0242 C 0 0 0 0 0 0 6.8270 -7.8453 -0.2088 C 0 0 0 0 0 0 7.1642 -9.3214 -0.2984 C 0 0 0 0 0 0 7.4358 -9.9100 -1.5532 C 0 0 0 0 0 0 7.7541 -11.2805 -1.6372 C 0 0 0 0 0 0 7.8039 -12.0568 -0.4635 C 0 0 0 0 0 0 7.5319 -11.4785 0.7907 C 0 0 0 0 0 0 7.2138 -10.1081 0.8734 C 0 0 0 0 0 0 8.1840 -13.8041 -0.5571 S 0 0 0 0 0 0 8.0924 -14.2328 -1.9588 O 0 0 0 0 0 0 9.3718 -14.0929 0.2558 O 0 0 0 0 0 0 6.8642 -14.5208 0.2381 N 0 0 0 0 0 0 -1.2023 0.5051 -0.2483 H 0 0 0 0 0 0 0.1808 0.3213 -2.3107 H 0 0 0 0 0 0 2.5662 -0.3561 -2.1543 H 0 0 0 0 0 0 2.1915 -0.6683 2.1352 H 0 0 0 0 0 0 -0.1934 0.0096 1.9736 H 0 0 0 0 0 0 7.7112 0.0374 0.5106 H 0 0 0 0 0 0 9.7182 -1.8507 0.5363 H 0 0 0 0 0 0 6.7625 -5.2891 -0.0047 H 0 0 0 0 0 0 8.7700 -7.1293 -0.8566 H 0 0 0 0 0 0 8.6118 -7.2708 0.8831 H 0 0 0 0 0 0 6.1357 -7.6901 0.6210 H 0 0 0 0 0 0 6.2933 -7.5488 -1.1131 H 0 0 0 0 0 0 7.4043 -9.3149 -2.4550 H 0 0 0 0 0 0 7.9635 -11.7393 -2.5929 H 0 0 0 0 0 0 7.5747 -12.0937 1.6780 H 0 0 0 0 0 0 7.0120 -9.6658 1.8388 H 0 0 0 0 0 0 6.0589 -14.4900 -0.3825 H 0 0 0 0 0 0 7.1138 -15.4835 0.4532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 3 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03671841 > -19.6366 > 7.56461e-05 > 1 > ZINC03671841-1382 $$$$ ZINC03765104 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.6731 3.1547 0.1407 C 0 0 0 0 0 0 -1.4901 3.1403 0.9019 C 0 0 0 0 0 0 -0.5574 2.0989 0.7352 C 0 0 0 0 0 0 -0.7922 1.0611 -0.1947 C 0 0 0 0 0 0 -1.9908 1.0825 -0.9520 C 0 0 0 0 0 0 -2.9227 2.1251 -0.7851 C 0 0 0 0 0 0 0.2518 -0.0579 -0.3196 C 0 0 0 0 0 0 0.0863 -1.1917 0.7022 C 0 0 0 0 0 0 -1.1712 -1.5028 1.2725 C 0 0 0 0 0 0 -1.3000 -2.5832 2.1665 C 0 0 0 0 0 0 -0.1763 -3.3619 2.5005 C 0 0 0 0 0 0 1.0793 -3.0567 1.9436 C 0 0 0 0 0 0 1.2101 -1.9754 1.0516 C 0 0 0 0 0 0 0.3671 -0.6462 -1.7420 C 0 0 0 0 0 0 1.1578 -0.1782 -2.5585 O 0 0 0 0 0 0 -0.3991 -1.7105 -2.0169 N 0 0 0 0 0 0 -0.1245 -2.5313 -3.1291 N 0 0 0 0 0 0 0.3125 -3.8109 -3.0972 C 0 0 0 0 0 0 0.4367 -4.6807 -4.5052 S 0 0 0 0 0 0 0.5733 -4.2192 -1.8235 N 0 0 0 0 0 0 1.0268 -5.4762 -1.3447 C 0 0 0 0 0 0 0.4295 -5.9809 -0.1692 C 0 0 0 0 0 0 0.8739 -7.1958 0.3890 C 0 0 0 0 0 0 1.9274 -7.9001 -0.2226 C 0 0 0 0 0 0 2.5467 -7.3973 -1.3825 C 0 0 0 0 0 0 2.1036 -6.1795 -1.9367 C 0 0 0 0 0 0 2.4904 -9.4357 0.5064 S 0 0 0 0 0 0 1.3637 -10.1187 1.1547 O 0 0 0 0 0 0 3.3574 -10.1269 -0.4561 O 0 0 0 0 0 0 3.5132 -8.8966 1.7502 N 0 0 0 0 0 0 -3.3882 3.9549 0.2672 H 0 0 0 0 0 0 -1.2975 3.9290 1.6150 H 0 0 0 0 0 0 0.3438 2.0991 1.3320 H 0 0 0 0 0 0 -2.2175 0.3086 -1.6695 H 0 0 0 0 0 0 -3.8316 2.1369 -1.3697 H 0 0 0 0 0 0 1.2198 0.4043 -0.1175 H 0 0 0 0 0 0 -2.0486 -0.9167 1.0364 H 0 0 0 0 0 0 -2.2624 -2.8107 2.6033 H 0 0 0 0 0 0 -0.2755 -4.1876 3.1912 H 0 0 0 0 0 0 1.9441 -3.6509 2.2042 H 0 0 0 0 0 0 2.1812 -1.7548 0.6290 H 0 0 0 0 0 0 -1.0584 -2.1227 -1.3722 H 0 0 0 0 0 0 -0.2373 -2.0342 -4.0040 H 0 0 0 0 0 0 0.3672 -3.5470 -1.1025 H 0 0 0 0 0 0 -0.3777 -5.4449 0.3090 H 0 0 0 0 0 0 0.4168 -7.5959 1.2825 H 0 0 0 0 0 0 3.3580 -7.9440 -1.8408 H 0 0 0 0 0 0 2.5984 -5.7937 -2.8165 H 0 0 0 0 0 0 4.3900 -8.5897 1.3357 H 0 0 0 0 0 0 3.6732 -9.6774 2.3828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03765104 > -5.76709 > 0.00014264 > 1 > ZINC03765104-1383 $$$$ ZINC03766467 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.4480 0.6318 -0.5018 C 0 0 0 0 0 0 -1.1230 1.3660 -0.4746 C 0 0 0 0 0 0 0.0819 0.6454 -0.5996 C 0 0 0 0 0 0 1.3128 1.3239 -0.5493 C 0 0 0 0 0 0 1.3253 2.7172 -0.3764 C 0 0 0 0 0 0 0.1259 3.4775 -0.2571 C 0 0 0 0 0 0 -1.0961 2.7667 -0.3039 C 0 0 0 0 0 0 0.4837 4.8650 -0.1078 C 0 0 0 0 0 0 1.8580 4.9126 -0.1099 C 0 0 0 0 0 0 2.3530 3.6310 -0.2791 N 0 0 0 0 0 0 3.3370 3.3992 -0.2937 H 0 0 0 0 0 0 -0.4714 6.0214 0.0425 C 0 0 1 0 0 0 -1.4502 5.7909 -0.3819 H 0 0 0 0 0 0 -0.6298 6.4535 1.4783 C 0 0 0 0 0 0 -0.5517 7.9392 3.4967 H 0 0 0 0 0 0 -0.2075 7.7152 1.6570 C 0 0 0 0 0 0 -0.2538 8.4700 2.7702 O 0 0 0 0 0 0 0.2491 8.2287 0.3842 C 0 0 0 0 0 0 0.7005 9.3408 0.1201 O 0 0 0 0 0 0 0.0420 7.2638 -0.5330 N 0 0 0 0 0 0 0.3299 7.3887 -1.9625 C 0 0 0 0 0 0 -0.6011 8.4088 -2.6467 C 0 0 0 0 0 0 -1.1471 9.4905 -4.8248 C 0 0 0 0 0 0 -0.9374 9.2591 -6.3264 C 0 0 0 0 0 0 -0.9033 7.8549 -6.5218 O 0 0 0 0 0 0 -1.3325 5.5852 2.4510 C 0 0 0 0 0 0 -2.2880 4.9037 2.0814 O 0 0 0 0 0 0 -0.9029 5.6111 3.8786 C 0 0 0 0 0 0 0.4375 5.8756 4.2512 C 0 0 0 0 0 0 0.8062 5.9123 5.6101 C 0 0 0 0 0 0 -0.1576 5.6786 6.6085 C 0 0 0 0 0 0 -1.4893 5.4011 6.2482 C 0 0 0 0 0 0 -1.8592 5.3648 4.8897 C 0 0 0 0 0 0 -2.7407 0.3480 0.5097 H 0 0 0 0 0 0 -3.2354 1.2571 -0.9233 H 0 0 0 0 0 0 -2.3813 -0.2746 -1.1046 H 0 0 0 0 0 0 0.0653 -0.4293 -0.7219 H 0 0 0 0 0 0 2.2353 0.7696 -0.6336 H 0 0 0 0 0 0 -2.0242 3.3055 -0.1843 H 0 0 0 0 0 0 2.5300 5.7536 0.0014 H 0 0 0 0 0 0 1.3747 7.6858 -2.0728 H 0 0 0 0 0 0 0.2332 6.4098 -2.4356 H 0 0 0 0 0 0 -1.6391 8.0878 -2.5390 H 0 0 0 0 0 0 -0.5208 9.3879 -2.1710 H 0 0 0 0 0 0 -2.1905 9.2854 -4.5766 H 0 0 0 0 0 0 -0.9469 10.5273 -4.5485 H 0 0 0 0 0 0 -1.7452 9.7103 -6.9070 H 0 0 0 0 0 0 -0.0005 9.7000 -6.6734 H 0 0 0 0 0 0 -0.9637 7.6674 -7.4551 H 0 0 0 0 0 0 1.2004 6.0391 3.5031 H 0 0 0 0 0 0 1.8312 6.1115 5.8900 H 0 0 0 0 0 0 0.1260 5.7017 7.6515 H 0 0 0 0 0 0 -2.2274 5.2110 7.0150 H 0 0 0 0 0 0 -2.8856 5.1453 4.6269 H 0 0 0 0 0 0 -0.2766 8.5605 -4.0791 N 0 3 0 0 0 0 -0.4034 7.6847 -4.5812 H 0 0 0 0 0 0 0.6849 8.8423 -4.1978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 16 2 0 0 0 14 26 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03766467 > 12_S_20_14_8_13 > 40.1045 > 9.31261e-05 > 1 > 12_S_20_14_8_13 > 12_S_20_14_8_13 > ZINC03766467-1384 $$$$ ZINC03775169 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 1.6650 1.4279 -3.4416 C 0 0 0 0 0 0 0.3919 0.9795 -2.6932 C 0 0 2 0 0 0 0.5431 -0.0695 -2.4358 H 0 0 0 0 0 0 -0.8505 1.0147 -3.6084 C 0 0 0 0 0 0 -2.0645 0.2560 -3.0434 C 0 0 0 0 0 0 -3.2541 0.3568 -3.9738 C 0 0 0 0 0 0 -4.2186 1.3684 -3.7854 C 0 0 0 0 0 0 -5.3121 1.4766 -4.6678 C 0 0 0 0 0 0 -5.4528 0.5707 -5.7444 C 0 0 0 0 0 0 -4.4774 -0.4310 -5.9333 C 0 0 0 0 0 0 -3.3865 -0.5434 -5.0504 C 0 0 0 0 0 0 -6.5903 0.6883 -6.7156 C 0 0 0 0 0 0 -6.4640 0.3999 -7.8987 O 0 0 0 0 0 0 -7.7601 1.0563 -6.2101 N 0 0 0 0 0 0 0.9402 1.2398 -0.2633 C 0 0 0 0 0 0 0.2306 0.0286 0.3664 C 0 0 1 0 0 0 0.2577 -0.8297 -0.3073 H 0 0 0 0 0 0 0.8879 -0.3810 1.6703 C 0 0 0 0 0 0 0.5697 0.2839 2.8763 C 0 0 0 0 0 0 1.1924 -0.0962 4.0808 C 0 0 0 0 0 0 2.1356 -1.1408 4.0872 C 0 0 0 0 0 0 2.4560 -1.8069 2.8893 C 0 0 0 0 0 0 1.8345 -1.4286 1.6835 C 0 0 0 0 0 0 -1.1224 0.3959 0.5312 O 0 0 0 0 0 0 0.1714 3.2236 -1.5600 C 0 0 0 0 0 0 -0.9355 3.8252 -0.6782 C 0 0 1 0 0 0 -0.7328 3.6314 0.3771 H 0 0 0 0 0 0 -1.0483 5.3246 -0.8751 C 0 0 0 0 0 0 -1.7337 5.8509 -1.9933 C 0 0 0 0 0 0 -1.8271 7.2440 -2.1762 C 0 0 0 0 0 0 -1.2372 8.1178 -1.2436 C 0 0 0 0 0 0 -0.5544 7.5991 -0.1273 C 0 0 0 0 0 0 -0.4595 6.2061 0.0574 C 0 0 0 0 0 0 -2.1290 3.1497 -1.0132 O 0 0 0 0 0 0 2.5513 1.3908 -2.8078 H 0 0 0 0 0 0 1.8602 0.7717 -4.2916 H 0 0 0 0 0 0 1.5832 2.4384 -3.8431 H 0 0 0 0 0 0 -1.1399 2.0400 -3.8411 H 0 0 0 0 0 0 -0.5960 0.5645 -4.5699 H 0 0 0 0 0 0 -1.8231 -0.7977 -2.8950 H 0 0 0 0 0 0 -2.3558 0.6435 -2.0670 H 0 0 0 0 0 0 -4.1207 2.0732 -2.9722 H 0 0 0 0 0 0 -6.0304 2.2709 -4.5256 H 0 0 0 0 0 0 -4.5695 -1.1152 -6.7664 H 0 0 0 0 0 0 -2.6524 -1.3187 -5.2161 H 0 0 0 0 0 0 -7.8567 1.2144 -5.2224 H 0 0 0 0 0 0 -8.5448 1.1078 -6.8397 H 0 0 0 0 0 0 1.9670 0.9945 -0.5382 H 0 0 0 0 0 0 1.0117 2.0213 0.4949 H 0 0 0 0 0 0 -0.1535 1.0871 2.8911 H 0 0 0 0 0 0 0.9464 0.4101 5.0041 H 0 0 0 0 0 0 2.6114 -1.4343 5.0130 H 0 0 0 0 0 0 3.1783 -2.6117 2.9002 H 0 0 0 0 0 0 2.0925 -1.9561 0.7761 H 0 0 0 0 0 0 -1.5456 -0.2747 1.0589 H 0 0 0 0 0 0 1.1491 3.6398 -1.3109 H 0 0 0 0 0 0 -0.0264 3.5197 -2.5903 H 0 0 0 0 0 0 -2.1935 5.1934 -2.7182 H 0 0 0 0 0 0 -2.3532 7.6460 -3.0311 H 0 0 0 0 0 0 -1.3112 9.1876 -1.3834 H 0 0 0 0 0 0 -0.1062 8.2747 0.5883 H 0 0 0 0 0 0 0.0662 5.8288 0.9231 H 0 0 0 0 0 0 -2.8447 3.5868 -0.5635 H 0 0 0 0 0 0 0.1699 1.7435 -1.4296 N 0 3 0 0 0 0 -0.7949 1.5645 -1.1431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 64 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 15 64 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 25 64 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 34 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03775169 > 2_R_64_4_1_3 > 16_R_24_15_18_17 > 26_R_34_25_28_27 > -8.03432 > 6.33601e-05 > 1 > 2_R_64_4_1_3 > 16_R_24_15_18_17 > 26_R_34_25_28_27 > 2_R_64_4_1_3 > 16_R_24_15_18_17 > 26_R_34_25_28_27 > ZINC03775169-1385 $$$$ ZINC03778808 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.5967 10.4820 -7.1280 C 0 0 0 0 0 0 -5.4041 11.4831 -6.5492 C 0 0 0 0 0 0 -5.3450 11.7283 -5.1627 C 0 0 0 0 0 0 -4.4728 10.9569 -4.3692 C 0 0 0 0 0 0 -3.6511 9.9371 -4.9374 C 0 0 0 0 0 0 -3.7253 9.7139 -6.3272 C 0 0 0 0 0 0 -2.8814 9.3249 -3.9687 N 0 0 0 0 0 0 -3.2542 9.9592 -2.8687 C 0 0 0 0 0 0 -4.1645 10.9516 -3.0092 N 0 0 0 0 0 0 -4.6999 11.8570 -2.0056 C 0 0 0 0 0 0 -3.8739 13.1596 -1.9591 C 0 0 0 0 0 0 -4.5128 13.8518 0.3630 C 0 0 0 0 0 0 -4.5430 15.1910 1.0939 C 0 0 0 0 0 0 -3.6496 16.0740 0.2280 C 0 0 0 0 0 0 -3.8332 15.5351 -1.1975 C 0 0 0 0 0 0 -2.7355 9.6597 -1.6196 N 0 0 0 0 0 0 -1.6651 8.7552 -1.2247 C 0 0 0 0 0 0 -1.9866 7.2827 -1.5224 C 0 0 0 0 0 0 -0.6420 6.2017 -0.9669 S 0 0 0 0 0 0 -1.1663 4.6294 -1.7116 C 0 0 0 0 0 0 -0.1253 3.5754 -1.4559 C 0 0 0 0 0 0 1.2274 3.6855 -1.6641 C 0 0 0 0 0 0 2.0806 2.2291 -1.2420 S 0 0 0 0 0 0 0.5400 1.4984 -0.7895 C 0 0 0 0 0 0 -0.4966 2.3189 -0.9614 N 0 0 0 0 0 0 0.3649 0.2007 -0.3071 N 0 0 0 0 0 0 1.2804 -0.7624 -0.0566 C 0 0 0 0 0 0 0.8514 -1.9492 0.3851 N 0 0 0 0 0 0 -4.6479 10.2994 -8.1941 H 0 0 0 0 0 0 -6.0720 12.0575 -7.1798 H 0 0 0 0 0 0 -5.9767 12.4891 -4.7341 H 0 0 0 0 0 0 -3.1081 8.9482 -6.7737 H 0 0 0 0 0 0 -5.7396 12.0648 -2.2631 H 0 0 0 0 0 0 -4.7166 11.3529 -1.0390 H 0 0 0 0 0 0 -2.8486 12.9477 -1.6480 H 0 0 0 0 0 0 -3.8079 13.5699 -2.9693 H 0 0 0 0 0 0 -5.3718 13.2261 0.6114 H 0 0 0 0 0 0 -3.6093 13.3074 0.6463 H 0 0 0 0 0 0 -4.1952 15.1206 2.1264 H 0 0 0 0 0 0 -5.5588 15.5907 1.1149 H 0 0 0 0 0 0 -2.6085 15.9585 0.5364 H 0 0 0 0 0 0 -3.8959 17.1341 0.3146 H 0 0 0 0 0 0 -2.8715 15.4968 -1.7140 H 0 0 0 0 0 0 -4.4854 16.1896 -1.7788 H 0 0 0 0 0 0 -3.1894 10.0925 -0.8350 H 0 0 0 0 0 0 -1.4651 8.8829 -0.1603 H 0 0 0 0 0 0 -0.7544 9.0427 -1.7530 H 0 0 0 0 0 0 -2.1260 7.1358 -2.5939 H 0 0 0 0 0 0 -2.9116 6.9788 -1.0316 H 0 0 0 0 0 0 -1.3086 4.7699 -2.7837 H 0 0 0 0 0 0 -2.1326 4.3426 -1.2949 H 0 0 0 0 0 0 1.7653 4.5495 -2.0317 H 0 0 0 0 0 0 -0.6220 0.0556 -0.1550 H 0 0 0 0 0 0 3.2643 -1.3599 -0.0217 H 0 0 0 0 0 0 -0.1326 -2.1416 0.5284 H 0 0 0 0 0 0 1.4814 -2.7126 0.5934 H 0 0 0 0 0 0 -4.4694 14.1966 -1.0774 N 0 3 0 0 0 0 -5.4283 14.3313 -1.3702 H 0 0 0 0 0 0 2.6013 -0.6212 -0.2146 N 0 3 0 0 0 0 2.9933 0.2540 -0.5421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 57 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 59 2 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 54 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC03778808 > 54.8093 > 0.000100545 > 1 > ZINC03778808-1386 $$$$ ZINC03784842 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 0.0268 7.4894 0.9392 C 0 0 0 0 0 0 -1.4070 7.3780 1.5042 C 0 0 0 0 0 0 -2.4156 7.8919 0.4629 C 0 0 0 0 0 0 -1.4998 8.2273 2.7939 C 0 0 0 0 0 0 -0.7922 7.5895 3.9035 N 0 0 0 0 0 0 -1.2513 6.7511 4.8557 C 0 0 0 0 0 0 -2.6301 6.4885 5.0337 C 0 0 0 0 0 0 -3.0583 5.5602 6.0041 C 0 0 0 0 0 0 -2.1016 4.8887 6.7961 C 0 0 0 0 0 0 -0.7259 5.1608 6.6387 C 0 0 0 0 0 0 -0.3074 6.0931 5.6707 C 0 0 0 0 0 0 -2.5335 3.9092 7.8207 C 0 0 0 0 0 0 -1.8089 3.6966 8.8716 N 0 0 0 0 0 0 -2.2023 2.7766 9.8176 N 0 0 0 0 0 0 -3.1765 1.8590 9.6885 C 0 0 0 0 0 0 -3.4675 1.0748 10.5835 O 0 0 0 0 0 0 -3.8954 1.8180 8.3394 C 0 0 0 0 0 0 -3.8457 3.1760 7.5996 C 0 0 0 0 0 0 -1.3402 4.8503 1.0458 C 0 0 0 0 0 0 -1.7484 3.5472 1.7536 C 0 0 1 0 0 0 -2.8344 3.4360 1.7186 H 0 0 0 0 0 0 -1.0832 2.2915 1.1613 C 0 0 0 0 0 0 -1.8032 1.1763 1.6604 O 0 0 0 0 0 0 -1.0281 0.1022 2.0231 C 0 0 0 0 0 0 -0.4068 -0.6904 1.0349 C 0 0 0 0 0 0 0.3682 -1.8060 1.4076 C 0 0 0 0 0 0 0.5238 -2.1356 2.7681 C 0 0 0 0 0 0 -0.0948 -1.3483 3.7591 C 0 0 0 0 0 0 -0.8712 -0.2307 3.3893 C 0 0 0 0 0 0 -1.4813 0.6060 4.4099 C 0 0 0 0 0 0 -1.9655 1.2943 5.2048 N 0 0 0 0 0 0 -1.3420 3.7046 3.1026 O 0 0 0 0 0 0 0.1381 6.9789 -0.0180 H 0 0 0 0 0 0 0.2971 8.5322 0.7646 H 0 0 0 0 0 0 0.7702 7.0806 1.6255 H 0 0 0 0 0 0 -3.4415 7.8495 0.8320 H 0 0 0 0 0 0 -2.2136 8.9330 0.2041 H 0 0 0 0 0 0 -2.3737 7.3199 -0.4650 H 0 0 0 0 0 0 -1.0731 9.2188 2.6267 H 0 0 0 0 0 0 -2.5394 8.4090 3.0693 H 0 0 0 0 0 0 0.1219 7.9862 4.1059 H 0 0 0 0 0 0 -3.3846 7.0003 4.4574 H 0 0 0 0 0 0 -4.1158 5.3866 6.1400 H 0 0 0 0 0 0 0.0114 4.6583 7.2496 H 0 0 0 0 0 0 0.7513 6.2797 5.5593 H 0 0 0 0 0 0 -1.6740 2.7828 10.6783 H 0 0 0 0 0 0 -4.9256 1.4905 8.4794 H 0 0 0 0 0 0 -3.4002 1.0529 7.7413 H 0 0 0 0 0 0 -4.6798 3.8104 7.9000 H 0 0 0 0 0 0 -3.9739 2.9634 6.5383 H 0 0 0 0 0 0 -0.2585 4.8538 0.9056 H 0 0 0 0 0 0 -1.8011 4.9184 0.0594 H 0 0 0 0 0 0 -0.0178 2.2589 1.4026 H 0 0 0 0 0 0 -1.1701 2.2879 0.0739 H 0 0 0 0 0 0 -0.5332 -0.4555 -0.0120 H 0 0 0 0 0 0 0.8387 -2.4160 0.6490 H 0 0 0 0 0 0 1.1166 -2.9947 3.0515 H 0 0 0 0 0 0 0.0311 -1.6046 4.8022 H 0 0 0 0 0 0 -1.5854 2.9252 3.5988 H 0 0 0 0 0 0 -1.7404 5.9911 1.8988 N 0 3 0 0 0 0 -2.7167 5.9213 2.1319 H 0 0 0 0 0 0 -1.2554 5.8432 2.7834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 60 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 3 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC03784842 > 20_S_32_22_19_21 > 25.5105 > 0.000121162 > 1 > 20_S_32_22_19_21 > 20_S_32_22_19_21 > ZINC03784842-1387 $$$$ ZINC03788838 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 11.0876 9.0951 -1.1326 C 0 0 0 0 0 0 10.8517 8.4666 0.2452 C 0 0 0 0 0 0 9.4662 8.7753 0.7759 C 0 0 0 0 0 0 8.4274 7.8372 0.6625 C 0 0 0 0 0 0 7.1453 8.1750 1.1505 C 0 0 0 0 0 0 6.9776 9.4534 1.7291 C 0 0 0 0 0 0 5.7209 9.8523 2.2354 C 0 0 0 0 0 0 5.5596 11.1279 2.8080 C 0 0 0 0 0 0 6.6527 12.0127 2.8794 C 0 0 0 0 0 0 7.9047 11.6067 2.3703 C 0 0 0 0 0 0 8.0889 10.3354 1.7943 C 0 0 0 0 0 0 9.3053 9.9935 1.3218 N 0 0 0 0 0 0 6.4631 13.3889 3.4934 C 0 0 0 0 0 0 7.6756 14.0590 3.7774 O 0 0 0 0 0 0 6.0526 7.3329 1.0899 O 0 0 0 0 0 0 6.2235 6.0362 0.5311 C 0 0 0 0 0 0 4.9295 5.2463 0.5237 C 0 0 0 0 0 0 3.7035 5.8867 0.2545 C 0 0 0 0 0 0 2.5111 5.1384 0.1984 C 0 0 0 0 0 0 2.5173 3.7403 0.4061 C 0 0 0 0 0 0 3.7529 3.1129 0.6817 C 0 0 0 0 0 0 4.9490 3.8532 0.7318 C 0 0 0 0 0 0 1.2569 2.9673 0.3507 C 0 0 0 0 0 0 0.1524 3.4367 1.1014 C 0 0 0 0 0 0 -1.0728 2.7451 1.1170 C 0 0 0 0 0 0 -1.2114 1.5602 0.3763 C 0 0 0 0 0 0 -0.1231 1.0828 -0.3758 C 0 0 0 0 0 0 1.1107 1.7692 -0.4076 C 0 0 0 0 0 0 2.1866 1.1956 -1.2402 C 0 0 0 0 0 0 3.6128 -0.1467 -1.9687 N 0 0 0 0 0 0 3.5705 0.9234 -2.7812 N 0 0 0 0 0 0 2.6507 1.7970 -2.3425 N 0 0 0 0 0 0 10.9846 10.1797 -1.0854 H 0 0 0 0 0 0 12.0869 8.8671 -1.5018 H 0 0 0 0 0 0 10.3648 8.7233 -1.8592 H 0 0 0 0 0 0 11.5927 8.8370 0.9549 H 0 0 0 0 0 0 10.9903 7.3864 0.1925 H 0 0 0 0 0 0 8.6311 6.8842 0.1992 H 0 0 0 0 0 0 4.8797 9.1761 2.1836 H 0 0 0 0 0 0 4.5923 11.4217 3.1915 H 0 0 0 0 0 0 8.7509 12.2737 2.4191 H 0 0 0 0 0 0 5.8707 13.9986 2.8099 H 0 0 0 0 0 0 5.8915 13.2915 4.4174 H 0 0 0 0 0 0 7.4721 14.8982 4.1580 H 0 0 0 0 0 0 6.9741 5.4855 1.1004 H 0 0 0 0 0 0 6.5697 6.1130 -0.5006 H 0 0 0 0 0 0 3.6792 6.9507 0.0732 H 0 0 0 0 0 0 1.5821 5.6384 -0.0297 H 0 0 0 0 0 0 3.7890 2.0408 0.8205 H 0 0 0 0 0 0 5.8792 3.3353 0.9106 H 0 0 0 0 0 0 0.2544 4.3385 1.6858 H 0 0 0 0 0 0 -1.9000 3.1206 1.7003 H 0 0 0 0 0 0 -2.1434 1.0155 0.3804 H 0 0 0 0 0 0 -0.2134 0.1734 -0.9523 H 0 0 0 0 0 0 2.7218 -0.0037 -0.9758 N 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 M CHG 1 55 -1 M END > ZINC03788838 > -9.38133 > 0.00011469 > 1 > ZINC03788838-1388 $$$$ ZINC03788838 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 10.0336 6.8270 -1.0543 C 0 0 0 0 0 0 8.5590 6.7428 -1.4651 C 0 0 0 0 0 0 7.6788 7.6610 -0.6377 C 0 0 0 0 0 0 7.0017 8.7620 -1.2015 C 0 0 0 0 0 0 6.0819 9.4808 -0.4061 C 0 0 0 0 0 0 5.9721 9.1774 0.9721 C 0 0 0 0 0 0 5.0801 9.8746 1.8186 C 0 0 0 0 0 0 4.8940 9.4528 3.1540 C 0 0 0 0 0 0 5.6235 8.3566 3.6614 C 0 0 0 0 0 0 6.5721 7.7236 2.8375 C 0 0 0 0 0 0 6.7079 8.0857 1.4893 C 0 0 0 0 0 0 5.3478 7.8247 5.0596 C 0 0 0 0 0 0 6.0294 6.6210 5.3523 O 0 0 0 0 0 0 5.1735 10.3394 -0.9850 O 0 0 0 0 0 0 4.2423 9.6932 -1.8698 C 0 0 0 0 0 0 3.7497 8.3492 -1.3365 C 0 0 0 0 0 0 4.2511 7.1490 -1.8830 C 0 0 0 0 0 0 4.0182 5.9242 -1.2306 C 0 0 0 0 0 0 3.2738 5.8750 -0.0346 C 0 0 0 0 0 0 2.6990 7.0680 0.4545 C 0 0 0 0 0 0 2.9279 8.2979 -0.1928 C 0 0 0 0 0 0 3.0601 4.6031 0.6757 C 0 0 0 0 0 0 1.7449 4.0842 0.6903 C 0 0 0 0 0 0 1.4380 2.8850 1.3573 C 0 0 0 0 0 0 2.4540 2.1857 2.0272 C 0 0 0 0 0 0 3.7654 2.6936 2.0215 C 0 0 0 0 0 0 4.0956 3.8962 1.3561 C 0 0 0 0 0 0 5.5127 4.3249 1.4262 C 0 0 0 0 0 0 7.4225 4.5713 2.2589 N 0 0 0 0 0 0 7.5497 4.4231 0.9355 N 0 0 0 0 0 0 6.3393 4.3036 0.3706 N 0 0 0 0 0 0 10.1710 6.5198 -0.0166 H 0 0 0 0 0 0 10.6443 6.1682 -1.6719 H 0 0 0 0 0 0 10.4198 7.8408 -1.1609 H 0 0 0 0 0 0 8.2002 5.7169 -1.3730 H 0 0 0 0 0 0 8.4600 6.9960 -2.5208 H 0 0 0 0 0 0 7.0941 8.9758 -2.2556 H 0 0 0 0 0 0 4.5036 10.6990 1.4259 H 0 0 0 0 0 0 4.1709 9.9520 3.7849 H 0 0 0 0 0 0 7.1492 6.8960 3.2222 H 0 0 0 0 0 0 5.6280 8.5780 5.7967 H 0 0 0 0 0 0 4.2767 7.6490 5.1670 H 0 0 0 0 0 0 5.8903 5.9984 4.6404 H 0 0 0 0 0 0 4.7003 9.5644 -2.8514 H 0 0 0 0 0 0 3.3853 10.3517 -2.0139 H 0 0 0 0 0 0 4.8816 7.1625 -2.7595 H 0 0 0 0 0 0 4.4527 5.0137 -1.6208 H 0 0 0 0 0 0 2.1079 7.0392 1.3585 H 0 0 0 0 0 0 2.5330 9.2075 0.2348 H 0 0 0 0 0 0 0.9584 4.6160 0.1754 H 0 0 0 0 0 0 0.4276 2.5028 1.3535 H 0 0 0 0 0 0 2.2353 1.2623 2.5434 H 0 0 0 0 0 0 4.5524 2.1586 2.5343 H 0 0 0 0 0 0 6.1253 4.5330 2.6015 N 0 5 0 0 0 0 7.4921 7.3696 0.6647 N 0 3 0 0 0 0 7.8325 6.4562 1.0147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 55 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03788838 > -37.0341 > 8.4657e-05 > 1 > ZINC03788838-1389 $$$$ ZINC03788848 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 11.1409 9.1143 -1.1676 C 0 0 0 0 0 0 10.8793 8.4586 0.1928 C 0 0 0 0 0 0 9.4978 8.7887 0.7213 C 0 0 0 0 0 0 8.4383 7.8780 0.5804 C 0 0 0 0 0 0 7.1595 8.2335 1.0661 C 0 0 0 0 0 0 7.0158 9.5043 1.6672 C 0 0 0 0 0 0 5.7633 9.9263 2.1704 C 0 0 0 0 0 0 5.6223 11.1864 2.7880 C 0 0 0 0 0 0 6.7455 12.0382 2.8700 C 0 0 0 0 0 0 7.9926 11.6187 2.3643 C 0 0 0 0 0 0 8.1482 10.3551 1.7606 C 0 0 0 0 0 0 9.3613 9.9975 1.2948 N 0 0 0 0 0 0 4.2826 11.6165 3.3101 C 0 0 0 0 0 0 3.2360 11.3411 2.7383 O 0 0 0 0 0 0 4.2939 12.2579 4.4704 N 0 0 0 0 0 0 6.0521 7.4129 0.9863 O 0 0 0 0 0 0 6.2194 6.0982 0.4698 C 0 0 0 0 0 0 4.9245 5.3107 0.4833 C 0 0 0 0 0 0 3.7062 5.9338 0.1481 C 0 0 0 0 0 0 2.5149 5.1825 0.1077 C 0 0 0 0 0 0 2.5138 3.7991 0.3999 C 0 0 0 0 0 0 3.7416 3.1912 0.7453 C 0 0 0 0 0 0 4.9371 3.9332 0.7777 C 0 0 0 0 0 0 1.2537 3.0236 0.3602 C 0 0 0 0 0 0 0.1248 3.5514 1.0318 C 0 0 0 0 0 0 -1.1031 2.8651 1.0580 C 0 0 0 0 0 0 -1.2205 1.6259 0.4084 C 0 0 0 0 0 0 -0.1081 1.0892 -0.2641 C 0 0 0 0 0 0 1.1292 1.7689 -0.3059 C 0 0 0 0 0 0 2.2303 1.1264 -1.0512 C 0 0 0 0 0 0 3.6733 -0.2754 -1.6173 N 0 0 0 0 0 0 3.6660 0.7252 -2.5150 N 0 0 0 0 0 0 2.7365 1.6344 -2.1816 N 0 0 0 0 0 0 11.0648 10.1997 -1.0953 H 0 0 0 0 0 0 12.1368 8.8699 -1.5357 H 0 0 0 0 0 0 10.4145 8.7782 -1.9079 H 0 0 0 0 0 0 11.6243 8.7923 0.9163 H 0 0 0 0 0 0 10.9913 7.3769 0.1139 H 0 0 0 0 0 0 8.6232 6.9311 0.0969 H 0 0 0 0 0 0 4.9003 9.2795 2.0872 H 0 0 0 0 0 0 6.6523 13.0219 3.3059 H 0 0 0 0 0 0 8.8521 12.2674 2.4226 H 0 0 0 0 0 0 5.1622 12.3832 4.9607 H 0 0 0 0 0 0 3.4060 12.5165 4.8671 H 0 0 0 0 0 0 6.9672 5.5631 1.0573 H 0 0 0 0 0 0 6.5683 6.1421 -0.5629 H 0 0 0 0 0 0 3.6868 6.9858 -0.0951 H 0 0 0 0 0 0 1.5929 5.6693 -0.1718 H 0 0 0 0 0 0 3.7740 2.1303 0.9532 H 0 0 0 0 0 0 5.8617 3.4270 1.0104 H 0 0 0 0 0 0 0.2088 4.4964 1.5470 H 0 0 0 0 0 0 -1.9488 3.2871 1.5799 H 0 0 0 0 0 0 -2.1545 1.0848 0.4218 H 0 0 0 0 0 0 -0.1819 0.1373 -0.7699 H 0 0 0 0 0 0 2.7488 -0.0493 -0.6717 N 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 33 2 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 M CHG 1 55 -1 M END > ZINC03788848 > -20.9878 > 6.11622e-05 > 1 > ZINC03788848-1390 $$$$ ZINC03788857 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 10.9632 11.2549 -0.6709 C 0 0 0 0 0 0 10.8979 9.7303 -0.5279 C 0 0 0 0 0 0 9.5318 9.2651 -0.0650 C 0 0 0 0 0 0 8.5976 8.7449 -0.9780 C 0 0 0 0 0 0 7.3383 8.3505 -0.5002 C 0 0 0 0 0 0 7.0552 8.5215 0.8710 C 0 0 0 0 0 0 5.7922 8.1782 1.3888 C 0 0 0 0 0 0 5.5489 8.2281 2.7725 C 0 0 0 0 0 0 6.5548 8.7097 3.6351 C 0 0 0 0 0 0 7.7936 9.1220 3.1018 C 0 0 0 0 0 0 8.0712 9.0286 1.7224 C 0 0 0 0 0 0 9.2793 9.3948 1.2521 N 0 0 0 0 0 0 4.2340 7.6934 3.3032 C 0 0 0 0 0 0 6.4269 7.7925 -1.3639 O 0 0 0 0 0 0 6.4386 6.3650 -1.3867 C 0 0 0 0 0 0 5.1689 5.7580 -0.8050 C 0 0 0 0 0 0 3.9125 6.2853 -1.1645 C 0 0 0 0 0 0 2.7293 5.6984 -0.6760 C 0 0 0 0 0 0 2.7738 4.5673 0.1674 C 0 0 0 0 0 0 4.0361 4.0591 0.5448 C 0 0 0 0 0 0 5.2256 4.6473 0.0640 C 0 0 0 0 0 0 1.5208 3.8860 0.5466 C 0 0 0 0 0 0 0.7535 3.3185 -0.4975 C 0 0 0 0 0 0 -0.4569 2.6502 -0.2394 C 0 0 0 0 0 0 -0.9222 2.5413 1.0805 C 0 0 0 0 0 0 -0.1706 3.1027 2.1279 C 0 0 0 0 0 0 1.0470 3.7744 1.8843 C 0 0 0 0 0 0 1.7411 4.3359 3.0569 C 0 0 0 0 0 0 2.0625 5.4892 4.7757 N 0 0 0 0 0 0 2.8827 4.4271 4.8103 N 0 0 0 0 0 0 2.7445 3.7108 3.6834 N 0 0 0 0 0 0 10.7547 11.7429 0.2819 H 0 0 0 0 0 0 11.9505 11.5754 -1.0024 H 0 0 0 0 0 0 10.2309 11.6117 -1.3954 H 0 0 0 0 0 0 11.6488 9.3923 0.1877 H 0 0 0 0 0 0 11.1437 9.2555 -1.4781 H 0 0 0 0 0 0 8.8384 8.6499 -2.0270 H 0 0 0 0 0 0 5.0164 7.8534 0.7158 H 0 0 0 0 0 0 6.3907 8.7643 4.7030 H 0 0 0 0 0 0 8.5673 9.4997 3.7535 H 0 0 0 0 0 0 4.1627 7.8199 4.3848 H 0 0 0 0 0 0 3.3919 8.2233 2.8553 H 0 0 0 0 0 0 4.8940 5.7357 3.3986 H 0 0 0 0 0 0 3.2947 5.8766 3.4031 H 0 0 0 0 0 0 7.3143 5.9560 -0.8774 H 0 0 0 0 0 0 6.5187 6.0475 -2.4266 H 0 0 0 0 0 0 3.8554 7.1312 -1.8358 H 0 0 0 0 0 0 1.7718 6.0949 -0.9849 H 0 0 0 0 0 0 4.0856 3.1818 1.1776 H 0 0 0 0 0 0 6.1793 4.2181 0.3382 H 0 0 0 0 0 0 1.1034 3.3921 -1.5170 H 0 0 0 0 0 0 -1.0258 2.2214 -1.0518 H 0 0 0 0 0 0 -1.8504 2.0312 1.2939 H 0 0 0 0 0 0 -0.5223 3.0270 3.1473 H 0 0 0 0 0 0 4.1539 6.2688 2.9760 N 0 3 0 0 0 0 4.0972 6.0835 1.9893 H 0 0 0 0 0 0 1.3881 5.5004 3.6157 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 43 55 1 0 0 0 44 55 1 0 0 0 55 56 1 0 0 0 M CHG 2 55 1 57 -1 M END > ZINC03788857 > -110.298 > 6.0835e-05 > 1 > ZINC03788857-1391 $$$$ ZINC03788857 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 11.3293 8.9755 -0.7471 C 0 0 0 0 0 0 10.2749 7.9235 -1.1106 C 0 0 0 0 0 0 8.9578 8.1660 -0.3972 C 0 0 0 0 0 0 7.8424 8.7288 -1.0511 C 0 0 0 0 0 0 6.6450 8.9284 -0.3322 C 0 0 0 0 0 0 6.6000 8.5735 1.0364 C 0 0 0 0 0 0 5.4155 8.7312 1.7879 C 0 0 0 0 0 0 5.3645 8.3045 3.1329 C 0 0 0 0 0 0 6.5301 7.7896 3.7460 C 0 0 0 0 0 0 7.7247 7.6558 3.0087 C 0 0 0 0 0 0 7.7531 8.0196 1.6485 C 0 0 0 0 0 0 4.0440 8.3265 3.8885 C 0 0 0 0 0 0 5.5426 9.4782 -0.9405 O 0 0 0 0 0 0 4.8875 8.6328 -1.8811 C 0 0 0 0 0 0 4.1766 7.4685 -1.2111 C 0 0 0 0 0 0 4.7966 6.2051 -1.1424 C 0 0 0 0 0 0 4.1393 5.1302 -0.5161 C 0 0 0 0 0 0 2.8613 5.2969 0.0568 C 0 0 0 0 0 0 2.2430 6.5639 -0.0196 C 0 0 0 0 0 0 2.8960 7.6452 -0.6463 C 0 0 0 0 0 0 2.1615 4.1484 0.6587 C 0 0 0 0 0 0 1.1794 3.5179 -0.1387 C 0 0 0 0 0 0 0.4493 2.4143 0.3351 C 0 0 0 0 0 0 0.6952 1.9247 1.6266 C 0 0 0 0 0 0 1.6682 2.5444 2.4306 C 0 0 0 0 0 0 2.4170 3.6548 1.9743 C 0 0 0 0 0 0 3.4001 4.2417 2.9206 C 0 0 0 0 0 0 4.2560 4.8883 4.7297 N 0 0 0 0 0 0 5.1594 5.0221 3.7540 N 0 0 0 0 0 0 4.6058 4.7143 2.5754 N 0 0 0 0 0 0 11.5538 8.9724 0.3198 H 0 0 0 0 0 0 12.2631 8.7874 -1.2788 H 0 0 0 0 0 0 10.9965 9.9790 -1.0158 H 0 0 0 0 0 0 10.6430 6.9253 -0.8674 H 0 0 0 0 0 0 10.1115 7.9279 -2.1896 H 0 0 0 0 0 0 7.9013 9.0133 -2.0934 H 0 0 0 0 0 0 4.5389 9.1346 1.3019 H 0 0 0 0 0 0 6.4968 7.4278 4.7675 H 0 0 0 0 0 0 8.5782 7.2095 3.5007 H 0 0 0 0 0 0 4.2169 8.2066 4.9596 H 0 0 0 0 0 0 3.5493 9.2879 3.7454 H 0 0 0 0 0 0 3.6277 6.3349 3.6423 H 0 0 0 0 0 0 2.2922 7.1916 3.9165 H 0 0 0 0 0 0 5.5865 8.2651 -2.6341 H 0 0 0 0 0 0 4.1520 9.2298 -2.4218 H 0 0 0 0 0 0 5.7742 6.0454 -1.5732 H 0 0 0 0 0 0 4.6182 4.1615 -0.4654 H 0 0 0 0 0 0 1.2446 6.6916 0.3750 H 0 0 0 0 0 0 2.4012 8.6038 -0.7170 H 0 0 0 0 0 0 0.9862 3.8833 -1.1371 H 0 0 0 0 0 0 -0.2942 1.9421 -0.2916 H 0 0 0 0 0 0 0.1434 1.0749 2.0028 H 0 0 0 0 0 0 1.8541 2.1616 3.4246 H 0 0 0 0 0 0 3.1695 7.2404 3.4245 N 0 3 0 0 0 0 3.0426 7.2185 2.4271 H 0 0 0 0 0 0 3.0969 4.4632 4.2089 N 0 5 0 0 0 0 8.8702 7.8418 0.9119 N 0 3 0 0 0 0 9.6877 7.4319 1.3646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 57 2 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 30 2 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 42 54 1 0 0 0 43 54 1 0 0 0 54 55 1 0 0 0 57 58 1 0 0 0 M CHG 3 54 1 56 -1 57 1 M END > ZINC03788857 > -58.1179 > 8.67263e-05 > 1 > ZINC03788857-1392 $$$$ ZINC03789716 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.3325 -1.6659 9.8618 C 0 0 0 0 0 0 -0.7261 -0.2459 9.8064 C 0 0 2 0 0 0 0.1379 -0.2416 9.1418 H 0 0 0 0 0 0 -0.1917 0.1866 11.1983 C 0 0 0 0 0 0 -1.3251 0.6419 12.1241 C 0 0 0 0 0 0 -1.2303 0.5519 13.3426 O 0 0 0 0 0 0 -2.4054 1.1606 11.5120 N 0 0 0 0 0 0 -2.5498 1.3612 10.1550 N 0 0 0 0 0 0 -1.7614 0.7647 9.3164 C 0 0 0 0 0 0 -1.8040 1.1113 7.8713 C 0 0 0 0 0 0 -2.3552 2.3504 7.4756 C 0 0 0 0 0 0 -2.4098 2.6880 6.1096 C 0 0 0 0 0 0 -1.9141 1.8020 5.1285 C 0 0 0 0 0 0 -1.3789 0.5543 5.5337 C 0 0 0 0 0 0 -1.3205 0.2090 6.8982 C 0 0 0 0 0 0 -2.0237 2.2104 3.7703 N 0 0 0 0 0 0 -1.3552 1.7603 2.6943 C 0 0 0 0 0 0 -0.4873 0.8913 2.7235 O 0 0 0 0 0 0 -1.7146 2.4143 1.3559 C 0 0 0 0 0 0 -0.8682 1.8703 0.1876 C 0 0 0 0 0 0 -1.2147 2.5079 -1.1637 C 0 0 0 0 0 0 -0.3745 1.9553 -2.2388 N 0 0 0 0 0 0 -0.4345 2.2636 -3.5430 C 0 0 0 0 0 0 -1.3743 3.3998 -4.9664 H 0 0 0 0 0 0 0.4121 1.6658 -4.3946 N 0 0 0 0 0 0 0.4925 1.8838 -5.8490 C 0 0 0 0 0 0 1.6371 1.0755 -6.4734 C 0 0 0 0 0 0 1.7906 1.3253 -7.9802 C 0 0 0 0 0 0 2.9782 0.6045 -8.5316 C 0 0 0 0 0 0 3.0330 -0.4450 -9.4214 C 0 0 0 0 0 0 4.3837 -0.7068 -9.5964 N 0 0 0 0 0 0 4.7954 -1.4089 -10.1960 H 0 0 0 0 0 0 5.0615 0.1564 -8.8357 C 0 0 0 0 0 0 4.2685 0.9779 -8.1581 N 0 0 0 0 0 0 -1.6973 -1.9955 8.8894 H 0 0 0 0 0 0 -0.5916 -2.3940 10.1932 H 0 0 0 0 0 0 -2.1737 -1.7189 10.5547 H 0 0 0 0 0 0 0.4938 1.0275 11.0901 H 0 0 0 0 0 0 0.3717 -0.6168 11.6733 H 0 0 0 0 0 0 -3.1510 1.5196 12.0904 H 0 0 0 0 0 0 -2.7347 3.0488 8.2083 H 0 0 0 0 0 0 -2.8330 3.6416 5.8297 H 0 0 0 0 0 0 -1.0137 -0.1641 4.8153 H 0 0 0 0 0 0 -0.9093 -0.7512 7.1681 H 0 0 0 0 0 0 -2.6583 2.9755 3.6080 H 0 0 0 0 0 0 -1.5734 3.4919 1.4477 H 0 0 0 0 0 0 -2.7737 2.2412 1.1618 H 0 0 0 0 0 0 -1.0024 0.7884 0.1236 H 0 0 0 0 0 0 0.1889 2.0337 0.4077 H 0 0 0 0 0 0 -2.2639 2.3285 -1.4029 H 0 0 0 0 0 0 -1.0687 3.5882 -1.1175 H 0 0 0 0 0 0 0.3156 1.2835 -1.9265 H 0 0 0 0 0 0 1.0846 1.0008 -4.0335 H 0 0 0 0 0 0 -0.4573 1.6050 -6.3077 H 0 0 0 0 0 0 0.6473 2.9471 -6.0384 H 0 0 0 0 0 0 2.5749 1.3369 -5.9794 H 0 0 0 0 0 0 1.4866 0.0083 -6.3039 H 0 0 0 0 0 0 0.8864 1.0144 -8.5044 H 0 0 0 0 0 0 1.9000 2.3940 -8.1694 H 0 0 0 0 0 0 2.2578 -0.9987 -9.9333 H 0 0 0 0 0 0 6.1406 0.1853 -8.7771 H 0 0 0 0 0 0 -1.3257 3.1548 -3.9883 N 0 3 0 0 0 0 -1.9667 3.6147 -3.3591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 25 1 0 0 0 23 62 2 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03789716 > 2_R_9_4_1_3 > 3.77007 > 8.70001e-05 > 1 > 2_R_9_4_1_3 > 2_R_9_4_1_3 > ZINC03789716-1393 $$$$ ZINC03797581 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.0035 -2.0907 1.9806 C 0 0 0 0 0 0 4.0578 -1.6156 1.1827 C 0 0 0 0 0 0 3.8136 -0.6156 0.2236 C 0 0 0 0 0 0 2.5144 -0.0779 0.0530 C 0 0 0 0 0 0 1.4516 -0.5558 0.8554 C 0 0 0 0 0 0 1.7089 -1.5645 1.8163 C 0 0 0 0 0 0 0.0650 -0.0324 0.7078 C 0 0 0 0 0 0 -0.8546 -0.5678 1.3297 O 0 0 0 0 0 0 -0.1423 1.1574 -0.2051 C 0 0 0 0 0 0 -1.4115 1.8251 -0.2819 C 0 0 0 0 0 0 -1.5653 2.9340 -1.1384 C 0 0 0 0 0 0 -0.5094 3.3840 -1.9324 C 0 0 0 0 0 0 0.7342 2.7458 -1.8812 C 0 0 0 0 0 0 0.9429 1.6306 -1.0164 C 0 0 0 0 0 0 2.2949 0.9735 -0.9727 C 0 0 0 0 0 0 3.2044 1.2970 -1.7421 O 0 0 0 0 0 0 1.6992 3.2653 -2.6996 O 0 0 0 0 0 0 -2.4817 1.4351 0.4499 N 0 0 0 0 0 0 -3.8665 1.8973 0.4960 C 0 0 1 0 0 0 -3.8965 2.9792 0.3676 H 0 0 0 0 0 0 -4.7347 1.2138 -0.5887 C 0 0 0 0 0 0 -4.4635 1.6527 -2.0171 C 0 0 0 0 0 0 -5.0415 2.8389 -2.5162 C 0 0 0 0 0 0 -4.7683 3.2584 -3.8323 C 0 0 0 0 0 0 -3.9188 2.4952 -4.6547 C 0 0 0 0 0 0 -3.3465 1.3052 -4.1636 C 0 0 0 0 0 0 -3.6223 0.8835 -2.8485 C 0 0 0 0 0 0 -3.6555 2.9178 -5.9233 O 0 0 0 0 0 0 -4.4645 1.5992 1.8777 C 0 0 0 0 0 0 -4.0541 0.6374 2.5293 O 0 0 0 0 0 0 -5.4296 2.4136 2.3224 N 0 0 0 0 0 0 -6.0292 2.1876 3.5598 N 0 0 0 0 0 0 3.1857 -2.8597 2.7180 H 0 0 0 0 0 0 5.0534 -2.0184 1.3050 H 0 0 0 0 0 0 4.6367 -0.2626 -0.3832 H 0 0 0 0 0 0 0.9092 -1.9445 2.4384 H 0 0 0 0 0 0 -2.5041 3.4570 -1.2240 H 0 0 0 0 0 0 -0.6594 4.2271 -2.5915 H 0 0 0 0 0 0 2.5206 2.7828 -2.6625 H 0 0 0 0 0 0 -2.3357 0.6763 1.1218 H 0 0 0 0 0 0 -4.6227 0.1301 -0.5204 H 0 0 0 0 0 0 -5.7919 1.4026 -0.3940 H 0 0 0 0 0 0 -5.6905 3.4363 -1.8934 H 0 0 0 0 0 0 -5.2078 4.1691 -4.2123 H 0 0 0 0 0 0 -2.6915 0.7102 -4.7822 H 0 0 0 0 0 0 -3.1702 -0.0220 -2.4704 H 0 0 0 0 0 0 -3.0556 2.3578 -6.3905 H 0 0 0 0 0 0 -5.7433 3.1954 1.7659 H 0 0 0 0 0 0 -5.9297 1.1935 3.7710 H 0 0 0 0 0 0 -5.5081 2.6904 4.2762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03797581 > 19_S_18_29_21_20 > 36.9722 > 0.000154087 > 1 > 19_S_18_29_21_20 > 19_S_18_29_21_20 > ZINC03797581-1394 $$$$ ZINC03799481 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.7888 2.5372 9.3081 C 0 0 0 0 0 0 -7.5894 1.6840 8.9260 C 0 0 0 0 0 0 -7.5900 0.4697 9.1196 O 0 0 0 0 0 0 -6.3979 2.4017 8.2998 C 0 0 0 0 0 0 -5.2489 1.4483 7.9165 C 0 0 0 0 0 0 -4.1490 2.1531 7.1271 C 0 0 0 0 0 0 -4.1153 3.3812 7.0871 O 0 0 0 0 0 0 -3.2532 1.3486 6.5314 N 0 0 0 0 0 0 -2.1399 1.7030 5.7207 C 0 0 0 0 0 0 -1.0846 0.7733 5.6264 C 0 0 0 0 0 0 0.0414 1.0415 4.8202 C 0 0 0 0 0 0 0.1095 2.2503 4.0985 C 0 0 0 0 0 0 -0.9432 3.1845 4.1677 C 0 0 0 0 0 0 -2.0671 2.9059 4.9775 C 0 0 0 0 0 0 -0.8530 4.3236 3.4535 N 0 0 0 0 0 0 -1.5719 5.4734 3.4724 C 0 0 0 0 0 0 -1.0432 6.6298 4.0992 C 0 0 0 0 0 0 0.2148 6.6188 4.7531 C 0 0 0 0 0 0 0.7129 7.7825 5.3675 C 0 0 0 0 0 0 -0.0437 8.9662 5.3349 C 0 0 0 0 0 0 -1.2956 8.9793 4.6929 C 0 0 0 0 0 0 -1.8130 7.8236 4.0727 C 0 0 0 0 0 0 -3.0175 7.8834 3.4729 N 0 0 0 0 0 0 -3.5345 6.7918 2.8761 C 0 0 0 0 0 0 -2.8408 5.5527 2.8428 C 0 0 0 0 0 0 -3.4208 4.4415 2.1815 C 0 0 0 0 0 0 -4.6830 4.5488 1.5695 C 0 0 0 0 0 0 -5.3743 5.7715 1.6093 C 0 0 0 0 0 0 -4.7984 6.8801 2.2570 C 0 0 0 0 0 0 1.1837 0.0451 4.7320 C 0 0 0 0 0 0 0.7635 -1.2979 4.8635 O 0 0 0 0 0 0 -8.4934 3.3060 10.0216 H 0 0 0 0 0 0 -9.2053 3.0199 8.4245 H 0 0 0 0 0 0 -9.5622 1.9189 9.7636 H 0 0 0 0 0 0 -6.0358 3.1569 8.9976 H 0 0 0 0 0 0 -6.7473 2.9349 7.4153 H 0 0 0 0 0 0 -5.6354 0.6255 7.3129 H 0 0 0 0 0 0 -4.8132 1.0100 8.8150 H 0 0 0 0 0 0 -3.3540 0.3654 6.7275 H 0 0 0 0 0 0 -1.1276 -0.1561 6.1763 H 0 0 0 0 0 0 0.9736 2.4483 3.4816 H 0 0 0 0 0 0 -2.8781 3.6179 5.0175 H 0 0 0 0 0 0 0.0665 4.4826 3.0753 H 0 0 0 0 0 0 0.8045 5.7162 4.8040 H 0 0 0 0 0 0 1.6706 7.7655 5.8680 H 0 0 0 0 0 0 0.3292 9.8637 5.8059 H 0 0 0 0 0 0 -1.8765 9.8897 4.6750 H 0 0 0 0 0 0 -2.9019 3.4953 2.1421 H 0 0 0 0 0 0 -5.1186 3.6941 1.0719 H 0 0 0 0 0 0 -6.3439 5.8637 1.1429 H 0 0 0 0 0 0 -5.3310 7.8192 2.2817 H 0 0 0 0 0 0 1.9092 0.2719 5.5144 H 0 0 0 0 0 0 1.6963 0.1567 3.7754 H 0 0 0 0 0 0 1.5166 -1.8627 4.7747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03799481 > -15.482 > 7.50652e-05 > 1 > ZINC03799481-1395 $$$$ ZINC03800048 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.5089 -6.4597 -3.8508 C 0 0 0 0 0 0 -8.9117 -5.1696 -3.4599 C 0 0 0 0 0 0 -7.9660 -4.1284 -3.3850 C 0 0 0 0 0 0 -6.6073 -4.3588 -3.6971 C 0 0 0 0 0 0 -6.2175 -5.6597 -4.0879 C 0 0 0 0 0 0 -7.1595 -6.7040 -4.1656 C 0 0 0 0 0 0 -5.6192 -3.2686 -3.6157 C 0 0 0 0 0 0 -5.9065 -1.9906 -4.1436 C 0 0 0 0 0 0 -4.9635 -0.9463 -4.0668 C 0 0 0 0 0 0 -3.7069 -1.1423 -3.4614 C 0 0 0 0 0 0 -3.4250 -2.4347 -2.9315 C 0 0 0 0 0 0 -4.3638 -3.4804 -3.0070 C 0 0 0 0 0 0 -1.8092 -2.4472 -2.2290 S 0 0 0 0 0 0 -1.6494 -0.7490 -2.6855 C 0 0 0 0 0 0 -2.6920 -0.2012 -3.3226 N 0 0 0 0 0 0 -0.4517 -0.0475 -2.3996 N 0 0 0 0 0 0 -0.1684 1.2571 -2.5473 C 0 0 0 0 0 0 -0.9686 2.1417 -2.8491 O 0 0 0 0 0 0 1.2393 1.6430 -2.1880 C 0 0 0 0 0 0 2.3341 0.7869 -2.4506 C 0 0 0 0 0 0 3.6456 1.1983 -2.1404 C 0 0 0 0 0 0 3.8781 2.4732 -1.5889 C 0 0 0 0 0 0 2.7961 3.3442 -1.3441 C 0 0 0 0 0 0 1.4825 2.9175 -1.6330 C 0 0 0 0 0 0 3.0304 4.7386 -0.7974 C 0 0 0 0 0 0 2.3242 5.7441 -1.6055 N 0 0 0 0 0 0 2.2226 7.0609 -1.3818 C 0 0 0 0 0 0 2.8052 7.6416 -0.3309 N 0 0 0 0 0 0 -9.2333 -7.2595 -3.9100 H 0 0 0 0 0 0 -9.9466 -4.9782 -3.2155 H 0 0 0 0 0 0 -8.2903 -3.1459 -3.0744 H 0 0 0 0 0 0 -5.1879 -5.8618 -4.3442 H 0 0 0 0 0 0 -6.8471 -7.6924 -4.4702 H 0 0 0 0 0 0 -6.8591 -1.8107 -4.6221 H 0 0 0 0 0 0 -5.1959 0.0239 -4.4775 H 0 0 0 0 0 0 -4.1242 -4.4456 -2.5864 H 0 0 0 0 0 0 0.2970 -0.6100 -2.0320 H 0 0 0 0 0 0 2.1852 -0.1820 -2.9067 H 0 0 0 0 0 0 4.4781 0.5378 -2.3424 H 0 0 0 0 0 0 4.8934 2.7752 -1.3720 H 0 0 0 0 0 0 0.6406 3.5691 -1.4404 H 0 0 0 0 0 0 2.6726 4.7769 0.2324 H 0 0 0 0 0 0 4.0969 4.9682 -0.7853 H 0 0 0 0 0 0 1.8792 5.3324 -2.4161 H 0 0 0 0 0 0 1.4100 8.8112 -2.1111 H 0 0 0 0 0 0 3.3436 7.1082 0.3372 H 0 0 0 0 0 0 2.7309 8.6341 -0.1525 H 0 0 0 0 0 0 1.5208 7.8133 -2.2282 N 0 3 0 0 0 0 1.0492 7.4062 -3.0272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 48 2 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03800048 > -10.8112 > 7.85739e-05 > 1 > ZINC03800048-1396 $$$$ ZINC03802013 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.6831 7.7266 -5.8923 C 0 0 0 0 0 0 6.7750 6.6873 -4.9437 C 0 0 0 0 0 0 5.8059 5.6638 -4.9250 C 0 0 0 0 0 0 4.7549 5.6833 -5.8629 C 0 0 0 0 0 0 4.6532 6.7243 -6.8066 C 0 0 0 0 0 0 5.6239 7.7466 -6.8230 C 0 0 0 0 0 0 3.4940 4.4143 -5.8046 S 0 0 0 0 0 0 4.0741 3.2119 -5.1913 O 0 0 0 0 0 0 2.8475 4.3306 -7.1218 O 0 0 0 0 0 0 2.2407 5.0747 -4.6391 C 0 0 0 0 0 0 0.9935 4.1645 -4.5605 C 0 0 2 0 0 0 0.7015 3.9293 -5.5863 H 0 0 0 0 0 0 -0.1892 4.8747 -3.8964 C 0 0 0 0 0 0 -1.4083 3.9480 -3.9802 C 0 0 1 0 0 0 -1.6219 3.7515 -5.0320 H 0 0 0 0 0 0 -1.1611 2.6960 -3.3488 O 0 0 0 0 0 0 0.0079 2.0141 -3.4656 C 0 0 0 0 0 0 0.1072 0.8241 -3.1839 O 0 0 0 0 0 0 1.2596 2.8286 -3.8376 C 0 0 0 0 0 0 -2.6608 4.5638 -3.3308 C 0 0 0 0 0 0 -3.9236 3.7147 -3.5599 C 0 0 0 0 0 0 -5.1698 4.2854 -2.8660 C 0 0 0 0 0 0 -6.4089 3.4037 -3.0850 C 0 0 0 0 0 0 -7.6243 3.9157 -2.3336 C 0 0 0 0 0 0 -7.8748 3.4821 -1.0151 C 0 0 0 0 0 0 -9.0053 3.9508 -0.3156 C 0 0 0 0 0 0 -9.8962 4.8581 -0.9325 C 0 0 0 0 0 0 -9.6419 5.2950 -2.2525 C 0 0 0 0 0 0 -8.5088 4.8262 -2.9483 C 0 0 0 0 0 0 -11.0724 5.3393 -0.2110 C 0 0 0 0 0 0 -10.9685 5.7440 1.0550 N 0 0 0 0 0 0 7.4299 8.5083 -5.9089 H 0 0 0 0 0 0 7.5907 6.6729 -4.2345 H 0 0 0 0 0 0 5.8675 4.8591 -4.2059 H 0 0 0 0 0 0 3.8392 6.7255 -7.5175 H 0 0 0 0 0 0 5.5594 8.5425 -7.5514 H 0 0 0 0 0 0 1.9819 6.0628 -5.0156 H 0 0 0 0 0 0 2.7256 5.1995 -3.6722 H 0 0 0 0 0 0 0.0388 5.1186 -2.8575 H 0 0 0 0 0 0 -0.4043 5.8140 -4.4074 H 0 0 0 0 0 0 1.8054 3.0092 -2.9119 H 0 0 0 0 0 0 1.9002 2.1924 -4.4491 H 0 0 0 0 0 0 -2.4879 4.6910 -2.2611 H 0 0 0 0 0 0 -2.8249 5.5623 -3.7376 H 0 0 0 0 0 0 -4.1066 3.6229 -4.6315 H 0 0 0 0 0 0 -3.7481 2.7011 -3.1951 H 0 0 0 0 0 0 -4.9729 4.3741 -1.7965 H 0 0 0 0 0 0 -5.3661 5.2948 -3.2301 H 0 0 0 0 0 0 -6.6412 3.3425 -4.1494 H 0 0 0 0 0 0 -6.2000 2.3816 -2.7645 H 0 0 0 0 0 0 -7.1991 2.7826 -0.5402 H 0 0 0 0 0 0 -9.1873 3.5923 0.6885 H 0 0 0 0 0 0 -10.3019 6.0011 -2.7380 H 0 0 0 0 0 0 -8.3165 5.1673 -3.9570 H 0 0 0 0 0 0 -13.1023 5.7152 -0.3661 H 0 0 0 0 0 0 -10.0473 5.7705 1.4732 H 0 0 0 0 0 0 -11.7508 6.0637 1.6056 H 0 0 0 0 0 0 -12.2622 5.3780 -0.8111 N 0 3 0 0 0 0 -12.3369 4.9977 -1.7460 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 58 2 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03802013 > 11_R_10_19_13_12 > 14_S_16_13_20_15 > 3.3179 > 5.82082e-05 > 1 > 11_R_10_19_13_12 > 14_S_16_13_20_15 > 11_R_10_19_13_12 > 14_S_16_13_20_15 > ZINC03802013-1397 $$$$ ZINC03807236 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.7504 1.7854 3.4604 C 0 0 0 0 0 0 -1.0271 1.9384 2.1167 C 0 0 0 0 0 0 -1.1064 3.3597 1.5830 C 0 0 0 0 0 0 -2.0236 3.7497 0.5776 C 0 0 0 0 0 0 -1.9443 5.1103 0.2183 C 0 0 0 0 0 0 -1.0861 5.9678 0.7816 N 0 0 0 0 0 0 -0.2910 5.4660 1.7075 C 0 0 0 0 0 0 -0.2490 4.2274 2.1518 N 0 0 0 0 0 0 0.5826 6.3281 2.2828 N 0 0 0 0 0 0 -2.7422 5.6347 -0.7150 N 0 0 0 0 0 0 -2.9800 2.8134 -0.0416 C 0 0 0 0 0 0 -2.7513 2.3008 -1.3322 C 0 0 0 0 0 0 -3.6558 1.3946 -1.9127 C 0 0 0 0 0 0 -4.8164 0.9730 -1.2228 C 0 0 0 0 0 0 -5.0662 1.5077 0.0756 C 0 0 0 0 0 0 -4.1414 2.4095 0.6457 C 0 0 0 0 0 0 -6.2679 1.1825 0.8615 N 0 3 0 0 0 0 -6.0951 0.7753 2.0068 O 0 0 0 0 0 0 -7.3694 1.3879 0.3619 O 0 5 0 0 0 0 -5.6210 0.0575 -1.8194 N 0 0 0 0 0 0 -6.0299 -1.1664 -1.1318 C 0 0 0 0 0 0 -5.9383 0.1107 -3.2476 C 0 0 0 0 0 0 -7.3669 -0.2712 -3.5983 C 0 0 0 0 0 0 -7.6212 -1.2438 -4.5866 C 0 0 0 0 0 0 -8.9470 -1.5898 -4.9163 C 0 0 0 0 0 0 -10.0338 -0.9705 -4.2553 C 0 0 0 0 0 0 -9.7728 0.0163 -3.2804 C 0 0 0 0 0 0 -8.4479 0.3610 -2.9501 C 0 0 0 0 0 0 -11.4528 -1.3162 -4.6027 C 0 0 0 0 0 0 -12.3494 -0.4773 -4.5518 O 0 0 0 0 0 0 -11.6743 -2.6008 -4.9018 N 0 0 0 0 0 0 -12.9862 -3.1408 -5.2276 C 0 0 0 0 0 0 -1.6711 0.7644 3.8326 H 0 0 0 0 0 0 -2.8086 2.0285 3.3695 H 0 0 0 0 0 0 -1.3189 2.4499 4.2098 H 0 0 0 0 0 0 0.0240 1.6735 2.2371 H 0 0 0 0 0 0 -1.4285 1.2320 1.3908 H 0 0 0 0 0 0 0.4021 7.3078 2.1453 H 0 0 0 0 0 0 1.0063 6.0275 3.1437 H 0 0 0 0 0 0 -3.5006 5.0998 -1.1060 H 0 0 0 0 0 0 -2.7304 6.6300 -0.8698 H 0 0 0 0 0 0 -1.8683 2.5944 -1.8830 H 0 0 0 0 0 0 -3.4296 1.0037 -2.8936 H 0 0 0 0 0 0 -4.3461 2.8040 1.6307 H 0 0 0 0 0 0 -5.4018 -1.3684 -0.2630 H 0 0 0 0 0 0 -7.0648 -1.0909 -0.7946 H 0 0 0 0 0 0 -5.9585 -2.0293 -1.7955 H 0 0 0 0 0 0 -5.7753 1.1216 -3.6251 H 0 0 0 0 0 0 -5.2450 -0.5367 -3.7862 H 0 0 0 0 0 0 -6.8004 -1.7242 -5.0990 H 0 0 0 0 0 0 -9.1206 -2.3233 -5.6899 H 0 0 0 0 0 0 -10.5950 0.5096 -2.7802 H 0 0 0 0 0 0 -8.2594 1.1103 -2.1939 H 0 0 0 0 0 0 -10.8871 -3.2278 -4.8592 H 0 0 0 0 0 0 -13.6772 -3.0013 -4.3946 H 0 0 0 0 0 0 -13.4029 -2.6395 -6.1027 H 0 0 0 0 0 0 -12.9180 -4.2071 -5.4423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03807236 > -103.399 > 6.78623e-05 > 1 > ZINC03807236-1398 $$$$ ZINC03807236 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -1.6752 1.8223 3.4934 C 0 0 0 0 0 0 -1.0141 1.9774 2.1189 C 0 0 0 0 0 0 -1.1710 3.3886 1.5712 C 0 0 0 0 0 0 -2.0861 3.7268 0.5512 C 0 0 0 0 0 0 -2.0894 5.0815 0.1781 C 0 0 0 0 0 0 -1.2899 5.9871 0.7545 N 0 0 0 0 0 0 -0.4658 5.5987 1.7148 C 0 0 0 0 0 0 0.3307 6.5540 2.2825 N 0 0 0 0 0 0 -2.9025 5.5507 -0.7742 N 0 0 0 0 0 0 -2.9827 2.7312 -0.0694 C 0 0 0 0 0 0 -2.7256 2.2238 -1.3581 C 0 0 0 0 0 0 -3.5798 1.2659 -1.9332 C 0 0 0 0 0 0 -4.7169 0.7829 -1.2438 C 0 0 0 0 0 0 -4.9909 1.3038 0.0553 C 0 0 0 0 0 0 -4.1180 2.2596 0.6201 C 0 0 0 0 0 0 -6.1644 0.9130 0.8535 N 0 3 0 0 0 0 -5.9500 0.5168 1.9954 O 0 0 0 0 0 0 -7.2799 1.0833 0.3758 O 0 5 0 0 0 0 -5.4725 -0.1710 -1.8433 N 0 0 0 0 0 0 -5.8780 -1.3948 -1.1527 C 0 0 0 0 0 0 -5.7953 -0.1429 -3.2720 C 0 0 0 0 0 0 -7.2559 -0.4067 -3.5963 C 0 0 0 0 0 0 -7.6054 -1.3466 -4.5875 C 0 0 0 0 0 0 -8.9602 -1.5776 -4.9004 C 0 0 0 0 0 0 -9.9817 -0.8748 -4.2191 C 0 0 0 0 0 0 -9.6249 0.0762 -3.2393 C 0 0 0 0 0 0 -8.2715 0.3068 -2.9270 C 0 0 0 0 0 0 -11.4301 -1.0894 -4.5522 C 0 0 0 0 0 0 -12.2469 -0.1752 -4.4682 O 0 0 0 0 0 0 -11.7690 -2.3419 -4.8761 N 0 0 0 0 0 0 -13.1285 -2.7542 -5.1951 C 0 0 0 0 0 0 -1.5509 0.8067 3.8707 H 0 0 0 0 0 0 -2.7456 2.0236 3.4424 H 0 0 0 0 0 0 -1.2422 2.5027 4.2267 H 0 0 0 0 0 0 0.0475 1.7375 2.1915 H 0 0 0 0 0 0 -1.4282 1.2427 1.4275 H 0 0 0 0 0 0 0.2118 7.5160 1.9988 H 0 0 0 0 0 0 0.9056 6.3580 3.0855 H 0 0 0 0 0 0 -3.5707 4.9484 -1.2338 H 0 0 0 0 0 0 -2.9309 6.5310 -1.0097 H 0 0 0 0 0 0 -1.8618 2.5539 -1.9186 H 0 0 0 0 0 0 -3.3341 0.8810 -2.9126 H 0 0 0 0 0 0 -4.3497 2.6366 1.6063 H 0 0 0 0 0 0 -5.2619 -1.5858 -0.2732 H 0 0 0 0 0 0 -6.9197 -1.3307 -0.8340 H 0 0 0 0 0 0 -5.7878 -2.2614 -1.8095 H 0 0 0 0 0 0 -5.5514 0.8319 -3.6966 H 0 0 0 0 0 0 -5.1692 -0.8710 -3.7899 H 0 0 0 0 0 0 -6.8366 -1.8896 -5.1179 H 0 0 0 0 0 0 -9.2061 -2.2862 -5.6778 H 0 0 0 0 0 0 -10.3966 0.6318 -2.7241 H 0 0 0 0 0 0 -8.0139 1.0333 -2.1701 H 0 0 0 0 0 0 -11.0424 -3.0392 -4.8628 H 0 0 0 0 0 0 -13.7943 -2.5731 -4.3497 H 0 0 0 0 0 0 -13.5093 -2.1975 -6.0530 H 0 0 0 0 0 0 -13.1596 -3.8170 -5.4345 H 0 0 0 0 0 0 -0.3879 4.3389 2.1335 N 0 3 0 0 0 0 0.2528 4.0446 2.8740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 57 2 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 16 1 18 -1 57 1 M END > ZINC03807236 > -48.8614 > 5.18812e-05 > 1 > ZINC03807236-1399 $$$$ ZINC03808433 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 9.2812 8.8406 -2.8100 C 0 0 0 0 0 0 8.0441 8.1675 -2.2102 C 0 0 0 0 0 0 6.9509 8.3254 -3.0992 O 0 0 0 0 0 0 5.7574 7.8142 -2.7716 C 0 0 0 0 0 0 5.5094 7.1821 -1.7421 O 0 0 0 0 0 0 4.6983 8.0734 -3.8514 C 0 0 0 0 0 0 3.2228 7.8494 -3.4274 C 0 0 1 0 0 0 3.0578 8.4716 -2.5462 H 0 0 0 0 0 0 2.2651 8.3712 -4.5027 C 0 0 0 0 0 0 1.2762 9.3230 -4.1838 C 0 0 0 0 0 0 0.4303 9.7953 -5.2012 C 0 0 0 0 0 0 0.6015 9.2951 -6.5027 C 0 0 0 0 0 0 1.5401 8.3859 -6.8231 N 0 0 0 0 0 0 2.3383 7.9262 -5.8404 C 0 0 0 0 0 0 3.0069 6.4739 -2.9486 N 0 0 0 0 0 0 2.1065 5.5298 -3.2612 C 0 0 0 0 0 0 1.1849 5.6744 -4.0596 O 0 0 0 0 0 0 2.2435 4.2472 -2.4917 C 0 0 0 0 0 0 3.4982 3.8017 -2.0116 C 0 0 0 0 0 0 3.5953 2.5830 -1.3129 C 0 0 0 0 0 0 2.4489 1.7939 -1.1010 C 0 0 0 0 0 0 1.1954 2.2194 -1.5923 C 0 0 0 0 0 0 1.1026 3.4434 -2.2820 C 0 0 0 0 0 0 0.0775 1.4875 -1.4323 N 0 0 0 0 0 0 -0.0539 0.2055 -0.7621 C 0 0 0 0 0 0 -1.4135 -0.4273 -0.9886 C 0 0 0 0 0 0 -2.2362 -0.7701 0.1038 C 0 0 0 0 0 0 -3.5030 -1.3494 -0.1170 C 0 0 0 0 0 0 -3.9541 -1.5916 -1.4349 C 0 0 0 0 0 0 -3.1269 -1.2491 -2.5285 C 0 0 0 0 0 0 -1.8626 -0.6682 -2.3034 C 0 0 0 0 0 0 -5.2669 -2.1901 -1.6666 C 0 0 0 0 0 0 -6.3342 -1.7545 -0.9971 N 0 0 0 0 0 0 9.5441 8.3955 -3.7699 H 0 0 0 0 0 0 9.1106 9.9057 -2.9686 H 0 0 0 0 0 0 10.1399 8.7354 -2.1468 H 0 0 0 0 0 0 7.8041 8.6140 -1.2439 H 0 0 0 0 0 0 8.2366 7.1066 -2.0433 H 0 0 0 0 0 0 4.9405 7.4513 -4.7127 H 0 0 0 0 0 0 4.8203 9.1071 -4.1764 H 0 0 0 0 0 0 1.1662 9.6926 -3.1749 H 0 0 0 0 0 0 -0.3373 10.5254 -4.9928 H 0 0 0 0 0 0 -0.0297 9.6384 -7.3091 H 0 0 0 0 0 0 3.0720 7.1904 -6.1348 H 0 0 0 0 0 0 3.6539 6.1978 -2.2214 H 0 0 0 0 0 0 4.3970 4.3789 -2.1790 H 0 0 0 0 0 0 4.5545 2.2483 -0.9447 H 0 0 0 0 0 0 2.5547 0.8628 -0.5657 H 0 0 0 0 0 0 0.1515 3.7808 -2.6699 H 0 0 0 0 0 0 -0.7789 1.9134 -1.7573 H 0 0 0 0 0 0 0.7105 -0.4803 -1.1314 H 0 0 0 0 0 0 0.1267 0.3399 0.3056 H 0 0 0 0 0 0 -1.8947 -0.5864 1.1138 H 0 0 0 0 0 0 -4.1145 -1.6161 0.7344 H 0 0 0 0 0 0 -3.4568 -1.4105 -3.5459 H 0 0 0 0 0 0 -1.2292 -0.3976 -3.1388 H 0 0 0 0 0 0 -6.2958 -3.6116 -2.7652 H 0 0 0 0 0 0 -6.2200 -0.9560 -0.3857 H 0 0 0 0 0 0 -7.2587 -2.1428 -1.1055 H 0 0 0 0 0 0 -5.4111 -3.1776 -2.5504 N 0 3 0 0 0 0 -4.5798 -3.5391 -3.0006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 60 2 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 57 60 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03808433 > 7_S_15_9_6_8 > -42.9091 > 0.000103398 > 1 > 7_S_15_9_6_8 > 7_S_15_9_6_8 > ZINC03808433-1400 $$$$ ZINC03809836 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -3.9540 13.3677 -4.6405 C 0 0 0 0 0 0 -3.5586 12.4842 -5.6637 C 0 0 0 0 0 0 -3.2498 11.1440 -5.3578 C 0 0 0 0 0 0 -3.3317 10.6845 -4.0266 C 0 0 0 0 0 0 -3.7333 11.5709 -3.0051 C 0 0 0 0 0 0 -4.0423 12.9109 -3.3112 C 0 0 0 0 0 0 -3.0135 9.2394 -3.6980 C 0 0 0 0 0 0 -2.0623 9.1397 -2.6510 O 0 0 0 0 0 0 -1.5977 7.9368 -2.3053 C 0 0 0 0 0 0 -1.9066 6.8700 -2.8364 O 0 0 0 0 0 0 -0.5816 8.0592 -1.1652 C 0 0 2 0 0 0 -1.0560 8.6559 -0.3839 H 0 0 0 0 0 0 0.7281 8.7722 -1.5796 C 0 0 0 0 0 0 1.6742 9.0763 -0.4060 C 0 0 0 0 0 0 2.8616 9.9637 -0.7992 C 0 0 0 0 0 0 3.7134 10.2492 0.3692 N 0 0 0 0 0 0 4.8385 10.9776 0.3830 C 0 0 0 0 0 0 5.3007 11.5332 -0.7401 N 0 0 0 0 0 0 -0.3350 6.7362 -0.6046 N 0 0 0 0 0 0 -0.1376 6.4485 0.7254 C 0 0 0 0 0 0 0.0448 7.2705 1.6226 O 0 0 0 0 0 0 -0.1567 5.1289 0.8787 O 0 0 0 0 0 0 -0.0177 4.5803 2.1801 C 0 0 0 0 0 0 -0.0656 3.0642 2.1726 C 0 0 0 0 0 0 0.6135 2.3313 1.1754 C 0 0 0 0 0 0 0.5797 0.9230 1.1842 C 0 0 0 0 0 0 -0.1279 0.2419 2.1934 C 0 0 0 0 0 0 -0.8002 0.9691 3.1946 C 0 0 0 0 0 0 -0.7669 2.3775 3.1858 C 0 0 0 0 0 0 -4.1964 14.3942 -4.8769 H 0 0 0 0 0 0 -3.4985 12.8338 -6.6846 H 0 0 0 0 0 0 -2.9539 10.4708 -6.1497 H 0 0 0 0 0 0 -3.8081 11.2217 -1.9853 H 0 0 0 0 0 0 -4.3535 13.5873 -2.5280 H 0 0 0 0 0 0 -2.6354 8.7389 -4.5910 H 0 0 0 0 0 0 -3.9345 8.7315 -3.4078 H 0 0 0 0 0 0 1.2480 8.1768 -2.3318 H 0 0 0 0 0 0 0.4701 9.7131 -2.0690 H 0 0 0 0 0 0 1.1043 9.5587 0.3901 H 0 0 0 0 0 0 2.0512 8.1390 0.0043 H 0 0 0 0 0 0 3.4564 9.4692 -1.5690 H 0 0 0 0 0 0 2.5018 10.9055 -1.2167 H 0 0 0 0 0 0 3.3585 9.8323 1.2231 H 0 0 0 0 0 0 6.3523 11.6884 1.5916 H 0 0 0 0 0 0 4.8050 11.4109 -1.6124 H 0 0 0 0 0 0 6.1438 12.0903 -0.7780 H 0 0 0 0 0 0 -0.5504 5.9431 -1.1954 H 0 0 0 0 0 0 -0.8121 4.9641 2.8222 H 0 0 0 0 0 0 0.9317 4.8966 2.6144 H 0 0 0 0 0 0 1.1585 2.8473 0.3985 H 0 0 0 0 0 0 1.0956 0.3637 0.4168 H 0 0 0 0 0 0 -0.1551 -0.8387 2.2000 H 0 0 0 0 0 0 -1.3420 0.4452 3.9693 H 0 0 0 0 0 0 -1.2848 2.9267 3.9590 H 0 0 0 0 0 0 5.4997 11.1474 1.5299 N 0 3 0 0 0 0 5.1755 10.7407 2.3983 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 55 2 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 44 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03809836 > 11_S_19_9_13_12 > -23.5064 > 9.0493e-05 > 1 > 11_S_19_9_13_12 > 11_S_19_9_13_12 > ZINC03809836-1401 $$$$ ZINC03815892 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.4753 6.6932 -9.9164 C 0 0 0 0 0 0 0.3185 5.2950 -9.8547 C 0 0 0 0 0 0 -0.1061 4.6852 -8.6577 C 0 0 0 0 0 0 -0.3697 5.4701 -7.5150 C 0 0 0 0 0 0 -0.2191 6.8717 -7.5843 C 0 0 0 0 0 0 0.2051 7.4817 -8.7813 C 0 0 0 0 0 0 -0.8491 4.8111 -6.2343 C 0 0 0 0 0 0 -0.4227 5.5205 -5.0771 O 0 0 0 0 0 0 -0.7934 5.0409 -3.8399 C 0 0 0 0 0 0 -1.5847 3.8832 -3.6335 C 0 0 0 0 0 0 -1.9149 3.4710 -2.3276 C 0 0 0 0 0 0 -1.4575 4.2041 -1.2166 C 0 0 0 0 0 0 -0.6646 5.3510 -1.4074 C 0 0 0 0 0 0 -0.3448 5.7663 -2.7182 C 0 0 0 0 0 0 -0.2313 6.0552 -0.3125 O 0 0 0 0 0 0 1.1151 6.2857 -0.1987 C 0 0 0 0 0 0 2.0285 5.2159 -0.1007 C 0 0 0 0 0 0 3.4080 5.4718 0.0170 C 0 0 0 0 0 0 3.8861 6.7994 0.0426 C 0 0 0 0 0 0 2.9663 7.8733 -0.0453 C 0 0 0 0 0 0 1.5880 7.6111 -0.1632 C 0 0 0 0 0 0 3.5060 9.5170 0.0101 Cl 0 0 0 0 0 0 5.3793 7.0546 0.1610 C 0 0 0 0 0 0 5.7810 7.4764 1.5845 C 0 0 0 0 0 0 7.2228 8.0180 1.6613 C 0 0 0 0 0 0 7.5899 8.7262 2.9917 C 0 0 0 0 0 0 7.3819 7.8013 4.2244 C 0 0 0 0 0 0 8.0725 6.5827 4.0493 O 0 0 0 0 0 0 9.0540 9.2315 2.9547 C 0 0 0 0 0 0 9.1790 10.3151 3.8712 O 0 0 0 0 0 0 0.7987 7.1609 -10.8353 H 0 0 0 0 0 0 0.5210 4.6904 -10.7271 H 0 0 0 0 0 0 -0.2289 3.6125 -8.6205 H 0 0 0 0 0 0 -0.4303 7.4810 -6.7173 H 0 0 0 0 0 0 0.3200 8.5549 -8.8291 H 0 0 0 0 0 0 -0.4693 3.7886 -6.1999 H 0 0 0 0 0 0 -1.9388 4.7672 -6.2686 H 0 0 0 0 0 0 -1.9552 3.2952 -4.4593 H 0 0 0 0 0 0 -2.5233 2.5908 -2.1784 H 0 0 0 0 0 0 -1.7152 3.8876 -0.2163 H 0 0 0 0 0 0 0.2539 6.6517 -2.8712 H 0 0 0 0 0 0 1.6675 4.1972 -0.1247 H 0 0 0 0 0 0 4.0938 4.6392 0.0814 H 0 0 0 0 0 0 0.8855 8.4287 -0.2320 H 0 0 0 0 0 0 5.9310 6.1607 -0.1349 H 0 0 0 0 0 0 5.6512 7.8217 -0.5655 H 0 0 0 0 0 0 5.0834 8.2374 1.9301 H 0 0 0 0 0 0 5.6549 6.6248 2.2554 H 0 0 0 0 0 0 7.9133 7.1905 1.4839 H 0 0 0 0 0 0 7.3875 8.7066 0.8309 H 0 0 0 0 0 0 7.7403 8.2790 5.1389 H 0 0 0 0 0 0 6.3260 7.5748 4.3817 H 0 0 0 0 0 0 7.9568 6.0269 4.8111 H 0 0 0 0 0 0 9.7595 8.4345 3.2018 H 0 0 0 0 0 0 9.3299 9.5899 1.9608 H 0 0 0 0 0 0 10.1060 10.5099 3.9873 H 0 0 0 0 0 0 6.7157 10.4374 2.2717 H 0 0 0 0 0 0 5.8456 9.7314 3.5036 H 0 0 0 0 0 0 6.7634 9.9347 3.1433 N 0 3 0 0 0 0 7.3171 10.4890 3.7947 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 57 59 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03815892 > 27.6869 > 7.51716e-05 > 1 > ZINC03815892-1402 $$$$ ZINC03816394 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.8054 -9.5292 -0.5991 C 0 0 0 0 0 0 -4.8430 -8.7602 0.3249 C 0 0 1 0 0 0 -3.8119 -9.0355 0.1034 H 0 0 0 0 0 0 -4.9330 -7.2389 0.1199 C 0 0 0 0 0 0 -6.2906 -6.8228 0.2072 O 0 0 0 0 0 0 -6.6025 -5.4950 -0.0083 C 0 0 0 0 0 0 -5.6229 -4.4798 -0.1670 C 0 0 0 0 0 0 -5.9939 -3.1361 -0.3899 C 0 0 0 0 0 0 -7.3622 -2.7983 -0.4383 C 0 0 0 0 0 0 -8.3434 -3.7929 -0.2798 C 0 0 0 0 0 0 -7.9713 -5.1355 -0.0661 C 0 0 0 0 0 0 -9.0204 -6.1360 0.0874 C 0 0 0 0 0 0 -9.8579 -6.9264 0.2076 N 0 0 0 0 0 0 -5.0297 -2.2016 -0.5160 N 0 0 0 0 0 0 -4.8502 -1.1087 -1.3267 C 0 0 0 0 0 0 -5.8149 -0.7742 -2.1656 N 0 0 0 0 0 0 -5.5986 0.2905 -2.9527 C 0 0 0 0 0 0 -4.4076 1.0145 -2.8889 C 0 0 0 0 0 0 -3.4578 0.5676 -1.9636 C 0 0 0 0 0 0 -3.6840 -0.5111 -1.1757 N 0 0 0 0 0 0 -2.1421 1.2750 -1.8062 C 0 0 0 0 0 0 -1.8085 2.2469 -2.4772 O 0 0 0 0 0 0 -1.3756 0.7474 -0.8644 N 0 0 0 0 0 0 -5.1299 -9.0165 1.6975 O 0 0 0 0 0 0 -4.7624 -10.2134 2.2753 C 0 0 0 0 0 0 -5.1825 -10.4207 3.6050 C 0 0 0 0 0 0 -4.8554 -11.6068 4.2903 C 0 0 0 0 0 0 -4.0985 -12.6022 3.6479 C 0 0 0 0 0 0 -3.6706 -12.4095 2.3222 C 0 0 0 0 0 0 -3.9977 -11.2227 1.6366 C 0 0 0 0 0 0 -3.7813 -13.7427 4.3033 F 0 0 0 0 0 0 -5.6198 -9.2875 -1.6454 H 0 0 0 0 0 0 -5.7059 -10.6078 -0.4871 H 0 0 0 0 0 0 -6.8435 -9.2766 -0.3801 H 0 0 0 0 0 0 -4.5354 -6.9825 -0.8634 H 0 0 0 0 0 0 -4.3244 -6.7344 0.8718 H 0 0 0 0 0 0 -4.5721 -4.7185 -0.1259 H 0 0 0 0 0 0 -7.6690 -1.7742 -0.5987 H 0 0 0 0 0 0 -9.3880 -3.5196 -0.3243 H 0 0 0 0 0 0 -4.1798 -2.4095 -0.0231 H 0 0 0 0 0 0 -6.3861 0.5657 -3.6385 H 0 0 0 0 0 0 -4.2197 1.8755 -3.5150 H 0 0 0 0 0 0 -1.8154 -0.0469 -0.4133 H 0 0 0 0 0 0 -0.4703 1.1176 -0.6431 H 0 0 0 0 0 0 -5.7656 -9.6595 4.1025 H 0 0 0 0 0 0 -5.1843 -11.7557 5.3078 H 0 0 0 0 0 0 -3.0901 -13.1775 1.8333 H 0 0 0 0 0 0 -3.6503 -11.1184 0.6214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03816394 > 2_S_24_4_1_3 > -144.276 > 0.00013372 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03816394-1403 $$$$ ZINC03816461 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.4413 6.0552 5.4271 C 0 0 0 0 0 0 -0.3946 5.4281 4.0287 C 0 0 0 0 0 0 0.5931 6.1465 3.0939 C 0 0 0 0 0 0 0.6357 5.5400 1.6803 C 0 0 1 0 0 0 -0.3777 5.4927 1.2776 H 0 0 0 0 0 0 1.5191 6.4014 0.7487 C 0 0 0 0 0 0 2.7404 6.2318 0.7223 O 0 0 0 0 0 0 0.8693 7.2501 -0.0645 N 0 0 0 0 0 0 1.4309 8.1192 -1.0339 C 0 0 0 0 0 0 0.6854 8.3813 -2.1985 C 0 0 0 0 0 0 1.1896 9.2474 -3.1857 C 0 0 0 0 0 0 2.4383 9.8945 -3.0268 C 0 0 0 0 0 0 3.1692 9.6417 -1.8393 C 0 0 0 0 0 0 2.6744 8.7648 -0.8548 C 0 0 0 0 0 0 2.9079 10.7322 -3.9884 N 0 0 0 0 0 0 4.2197 11.3738 -3.9240 C 0 0 0 0 0 0 4.5478 11.9993 -5.2944 C 0 0 0 0 0 0 3.2424 12.5043 -5.9080 C 0 0 0 0 0 0 2.0203 11.2909 -5.3643 S 0 0 0 0 0 0 1.9786 10.1587 -6.2987 O 0 0 0 0 0 0 0.8141 11.9623 -4.8652 O 0 0 0 0 0 0 1.1687 4.2159 1.8046 O 0 0 0 0 0 0 1.1961 3.4677 0.6561 C 0 0 0 0 0 0 0.0191 2.9576 0.0701 C 0 0 0 0 0 0 0.0954 2.2308 -1.1358 C 0 0 0 0 0 0 1.3428 2.0244 -1.7635 C 0 0 0 0 0 0 2.5224 2.5304 -1.1712 C 0 0 0 0 0 0 2.4427 3.2228 0.0534 C 0 0 0 0 0 0 3.8202 2.3808 -1.8199 C 0 0 0 0 0 0 4.1739 1.2206 -2.3732 N 0 0 0 0 0 0 -1.1457 5.5246 6.0689 H 0 0 0 0 0 0 0.5355 6.0187 5.9109 H 0 0 0 0 0 0 -0.7553 7.0988 5.3860 H 0 0 0 0 0 0 -1.3953 5.4460 3.5954 H 0 0 0 0 0 0 -0.1172 4.3768 4.1195 H 0 0 0 0 0 0 1.5940 6.1211 3.5288 H 0 0 0 0 0 0 0.3182 7.2008 3.0312 H 0 0 0 0 0 0 -0.1378 7.2334 -0.0188 H 0 0 0 0 0 0 -0.2768 7.9173 -2.3584 H 0 0 0 0 0 0 0.5886 9.4088 -4.0688 H 0 0 0 0 0 0 4.1170 10.1208 -1.6502 H 0 0 0 0 0 0 3.2562 8.6098 0.0424 H 0 0 0 0 0 0 4.1876 12.1496 -3.1575 H 0 0 0 0 0 0 5.0010 10.6634 -3.6517 H 0 0 0 0 0 0 4.9551 11.2219 -5.9428 H 0 0 0 0 0 0 5.3022 12.7830 -5.2199 H 0 0 0 0 0 0 3.2383 12.5588 -6.9954 H 0 0 0 0 0 0 2.9405 13.4650 -5.4937 H 0 0 0 0 0 0 -0.9384 3.1244 0.5431 H 0 0 0 0 0 0 -0.8098 1.8458 -1.5859 H 0 0 0 0 0 0 1.3798 1.4971 -2.7074 H 0 0 0 0 0 0 3.3307 3.6164 0.5302 H 0 0 0 0 0 0 5.5793 3.3752 -2.2869 H 0 0 0 0 0 0 3.5561 0.4272 -2.2626 H 0 0 0 0 0 0 5.0524 1.0783 -2.8478 H 0 0 0 0 0 0 4.6644 3.4121 -1.8653 N 0 3 0 0 0 0 4.3630 4.2921 -1.4581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 56 2 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 53 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03816461 > 4_S_22_6_3_5 > -29.3166 > 9.40225e-05 > 1 > 4_S_22_6_3_5 > 4_S_22_6_3_5 > ZINC03816461-1404 $$$$ ZINC03816860 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.5691 -0.8756 9.5834 C 0 0 0 0 0 0 -0.2876 -1.8610 9.0488 C 0 0 0 0 0 0 -0.7799 -1.6957 7.7420 C 0 0 0 0 0 0 -0.4353 -0.5703 6.9457 C 0 0 0 0 0 0 0.4224 0.4034 7.4950 C 0 0 0 0 0 0 0.9200 0.2534 8.8066 C 0 0 0 0 0 0 1.7935 1.2813 9.3497 C 0 0 0 0 0 0 2.9139 0.9299 9.9879 N 0 0 0 0 0 0 -1.0351 -0.6259 5.7056 N 0 0 0 0 0 0 -1.7475 -1.7619 5.7494 C 0 0 0 0 0 0 -1.6158 -2.4166 6.9173 N 0 0 0 0 0 0 -2.1173 -3.2903 7.0544 H 0 0 0 0 0 0 -2.5907 -2.2420 4.6385 C 0 0 0 0 0 0 -2.6256 -1.4788 3.4504 C 0 0 0 0 0 0 -3.4207 -1.8661 2.3523 C 0 0 0 0 0 0 -4.1757 -3.0497 2.4382 C 0 0 0 0 0 0 -4.1665 -3.8406 3.6055 C 0 0 0 0 0 0 -3.3777 -3.4298 4.7129 C 0 0 0 0 0 0 -3.4020 -4.2019 5.8485 O 0 0 0 0 0 0 -4.9615 -5.0871 3.6212 C 0 0 0 0 0 0 -4.7143 -6.0773 2.6441 C 0 0 0 0 0 0 -5.4336 -7.2865 2.6367 C 0 0 0 0 0 0 -6.4160 -7.5258 3.6127 C 0 0 0 0 0 0 -6.6796 -6.5501 4.5910 C 0 0 0 0 0 0 -5.9651 -5.3368 4.5898 C 0 0 0 0 0 0 -6.2535 -4.4107 5.5480 O 0 0 0 0 0 0 -5.1746 -8.2198 1.6928 F 0 0 0 0 0 0 -3.4695 -1.0318 1.0744 C 0 0 2 0 0 0 -4.2617 -1.4110 0.4285 H 0 0 0 0 0 0 -2.1554 -0.9944 0.3002 C 0 0 0 0 0 0 -2.1947 0.3627 -0.4057 C 0 0 0 0 0 0 -2.9899 1.1643 0.4507 O 0 0 0 0 0 0 -3.7566 0.4540 1.2792 C 0 0 0 0 0 0 -4.5583 0.8996 2.0965 O 0 0 0 0 0 0 0.9307 -0.9833 10.5974 H 0 0 0 0 0 0 -0.5754 -2.7260 9.6310 H 0 0 0 0 0 0 0.6955 1.2405 6.8722 H 0 0 0 0 0 0 2.0095 3.3490 9.5151 H 0 0 0 0 0 0 3.1392 -0.0581 10.0142 H 0 0 0 0 0 0 3.5666 1.5791 10.4001 H 0 0 0 0 0 0 -2.0426 -0.5711 3.3864 H 0 0 0 0 0 0 -4.7802 -3.3577 1.5963 H 0 0 0 0 0 0 -4.1515 -4.7920 5.8507 H 0 0 0 0 0 0 -3.9555 -5.9191 1.8921 H 0 0 0 0 0 0 -6.9658 -8.4556 3.6064 H 0 0 0 0 0 0 -7.4389 -6.7314 5.3384 H 0 0 0 0 0 0 -6.0925 -3.5175 5.2724 H 0 0 0 0 0 0 -1.3057 -1.0159 0.9840 H 0 0 0 0 0 0 -2.0469 -1.8284 -0.3931 H 0 0 0 0 0 0 -1.2002 0.7867 -0.5470 H 0 0 0 0 0 0 -2.6820 0.2858 -1.3785 H 0 0 0 0 0 0 1.4622 2.5666 9.1902 N 0 3 0 0 0 0 0.5729 2.7566 8.7411 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 52 2 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 38 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03816860 > 28_S_33_15_30_29 > -1.3743 > 7.91774e-05 > 1 > 28_S_33_15_30_29 > 28_S_33_15_30_29 > ZINC03816860-1405 $$$$ ZINC03816860 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.4291 0.6618 8.0798 C 0 0 0 0 0 0 1.0949 0.4504 6.7233 C 0 0 0 0 0 0 -0.0076 -0.3573 6.3739 C 0 0 0 0 0 0 -0.7636 -0.9473 7.4245 C 0 0 0 0 0 0 -0.4462 -0.7470 8.7806 C 0 0 0 0 0 0 0.6607 0.0649 9.1065 C 0 0 0 0 0 0 1.0034 0.2861 10.5047 C 0 0 0 0 0 0 2.2733 0.1631 10.9032 N 0 0 0 0 0 0 -1.7365 -1.6563 6.7515 N 0 0 0 0 0 0 -1.5644 -1.4813 5.4288 C 0 0 0 0 0 0 -0.5154 -0.6997 5.1385 N 0 0 0 0 0 0 -2.5011 -2.2484 7.0657 H 0 0 0 0 0 0 -2.4403 -2.0893 4.4104 C 0 0 0 0 0 0 -2.1761 -1.8099 3.0514 C 0 0 0 0 0 0 -2.9738 -2.3513 2.0228 C 0 0 0 0 0 0 -4.0427 -3.2008 2.3607 C 0 0 0 0 0 0 -4.3430 -3.4993 3.7056 C 0 0 0 0 0 0 -3.5448 -2.9322 4.7346 C 0 0 0 0 0 0 -3.8743 -3.2121 6.0389 O 0 0 0 0 0 0 -5.4670 -4.4163 3.9926 C 0 0 0 0 0 0 -5.4563 -5.7173 3.4417 C 0 0 0 0 0 0 -6.4949 -6.6281 3.7091 C 0 0 0 0 0 0 -7.5656 -6.2497 4.5369 C 0 0 0 0 0 0 -7.5964 -4.9571 5.0909 C 0 0 0 0 0 0 -6.5606 -4.0446 4.8132 C 0 0 0 0 0 0 -6.6269 -2.7973 5.3599 O 0 0 0 0 0 0 -6.4582 -7.8695 3.1739 F 0 0 0 0 0 0 -2.7005 -2.0281 0.5558 C 0 0 2 0 0 0 -3.4681 -2.4931 -0.0632 H 0 0 0 0 0 0 -1.3217 -2.4506 0.0551 C 0 0 0 0 0 0 -1.0114 -1.4290 -1.0415 C 0 0 0 0 0 0 -1.7368 -0.2775 -0.6462 O 0 0 0 0 0 0 -2.7187 -0.5402 0.2167 C 0 0 0 0 0 0 -3.5166 0.2671 0.6870 O 0 0 0 0 0 0 2.2658 1.3033 8.3200 H 0 0 0 0 0 0 1.6662 0.9066 5.9271 H 0 0 0 0 0 0 -1.0334 -1.2346 9.5435 H 0 0 0 0 0 0 0.1760 0.7628 12.3574 H 0 0 0 0 0 0 2.9483 -0.1387 10.2094 H 0 0 0 0 0 0 2.5962 0.3118 11.8473 H 0 0 0 0 0 0 -1.3550 -1.1552 2.7951 H 0 0 0 0 0 0 -4.6541 -3.6244 1.5760 H 0 0 0 0 0 0 -4.7677 -3.5425 6.0971 H 0 0 0 0 0 0 -4.6371 -6.0327 2.8124 H 0 0 0 0 0 0 -8.3612 -6.9512 4.7418 H 0 0 0 0 0 0 -8.4230 -4.6640 5.7223 H 0 0 0 0 0 0 -6.2367 -2.1275 4.8125 H 0 0 0 0 0 0 -0.5756 -2.3597 0.8452 H 0 0 0 0 0 0 -1.2987 -3.4783 -0.3072 H 0 0 0 0 0 0 0.0559 -1.2233 -1.1276 H 0 0 0 0 0 0 -1.3798 -1.7684 -2.0104 H 0 0 0 0 0 0 0.0358 0.6023 11.3713 N 0 3 0 0 0 0 -0.8923 0.7453 10.9895 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 52 2 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 38 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03816860 > 28_S_33_15_30_29 > 10.0062 > 5.58486e-05 > 1 > 28_S_33_15_30_29 > 28_S_33_15_30_29 > ZINC03816860-1406 $$$$ ZINC03816957 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.6246 5.1662 7.4152 C 0 0 0 0 0 0 -6.9302 4.1509 6.5059 C 0 0 0 0 0 0 -6.6469 2.9877 7.2697 O 0 0 0 0 0 0 -6.0116 1.9356 6.6473 C 0 0 0 0 0 0 -5.7370 0.8013 7.4362 C 0 0 0 0 0 0 -5.0894 -0.3226 6.8867 C 0 0 0 0 0 0 -4.7029 -0.3296 5.5289 C 0 0 0 0 0 0 -4.9788 0.8038 4.7335 C 0 0 0 0 0 0 -5.6258 1.9277 5.2841 C 0 0 0 0 0 0 -4.0277 -1.4861 4.9394 C 0 0 0 0 0 0 -3.5724 -1.5807 3.6807 N 0 0 0 0 0 0 -3.0356 -2.8501 3.6323 C 0 0 0 0 0 0 -2.3967 -3.5701 2.5959 C 0 0 0 0 0 0 -1.9200 -4.8794 2.8422 C 0 0 0 0 0 0 -2.0807 -5.4778 4.1138 C 0 0 0 0 0 0 -2.7200 -4.7717 5.1552 C 0 0 0 0 0 0 -3.1817 -3.4726 4.8898 C 0 0 0 0 0 0 -3.8254 -2.5882 5.7330 O 0 0 0 0 0 0 -2.2349 -2.9208 1.2347 C 0 0 0 0 0 0 -1.0585 -1.9250 1.2093 C 0 0 0 0 0 0 -1.1052 -0.9031 0.0499 C 0 0 2 0 0 0 -1.0881 -1.4666 -0.8840 H 0 0 0 0 0 0 0.1238 0.0421 0.0629 C 0 0 2 0 0 0 0.2160 0.4970 1.0509 H 0 0 0 0 0 0 0.0745 1.1682 -0.9821 C 0 0 0 0 0 0 1.2994 -0.7051 -0.1765 O 0 0 0 0 0 0 -2.3543 -0.1490 0.0538 N 0 0 0 0 0 0 -3.2545 -0.0162 -0.9978 C 0 0 0 0 0 0 -4.2703 0.7931 -0.5475 C 0 0 0 0 0 0 -4.0204 1.1797 0.7728 N 0 0 0 0 0 0 -2.8722 0.5767 1.0597 C 0 0 0 0 0 0 -5.4668 1.2129 -1.3211 C 0 0 0 0 0 0 -5.6827 0.9095 -2.4892 O 0 0 0 0 0 0 -6.2895 1.9576 -0.6023 N 0 0 0 0 0 0 -6.9872 5.4335 8.2583 H 0 0 0 0 0 0 -7.8629 6.0799 6.8710 H 0 0 0 0 0 0 -8.5543 4.7599 7.8139 H 0 0 0 0 0 0 -6.0085 4.5818 6.1117 H 0 0 0 0 0 0 -7.5816 3.9056 5.6656 H 0 0 0 0 0 0 -6.0275 0.7961 8.4767 H 0 0 0 0 0 0 -4.8903 -1.1785 7.5150 H 0 0 0 0 0 0 -4.6926 0.8115 3.6905 H 0 0 0 0 0 0 -5.8134 2.7700 4.6364 H 0 0 0 0 0 0 -1.4274 -5.4312 2.0532 H 0 0 0 0 0 0 -1.7116 -6.4801 4.2873 H 0 0 0 0 0 0 -2.8536 -5.2077 6.1336 H 0 0 0 0 0 0 -3.1784 -2.4232 1.0066 H 0 0 0 0 0 0 -2.1045 -3.6808 0.4641 H 0 0 0 0 0 0 -0.1214 -2.4825 1.1911 H 0 0 0 0 0 0 -1.0423 -1.3665 2.1459 H 0 0 0 0 0 0 -0.7561 1.8501 -0.7961 H 0 0 0 0 0 0 0.9866 1.7656 -0.9571 H 0 0 0 0 0 0 -0.0424 0.7762 -1.9927 H 0 0 0 0 0 0 1.2663 -1.0669 -1.0492 H 0 0 0 0 0 0 -3.1245 -0.4865 -1.9615 H 0 0 0 0 0 0 -2.3965 0.6649 2.0263 H 0 0 0 0 0 0 -5.9801 2.1210 0.3467 H 0 0 0 0 0 0 -7.1447 2.3095 -0.9916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03816957 > 21_R_27_23_20_22 > 23_S_26_21_25_24 > -10.8439 > 7.43562e-05 > 1 > 21_R_27_23_20_22 > 23_S_26_21_25_24 > 21_R_27_23_20_22 > 23_S_26_21_25_24 > ZINC03816957-1407 $$$$ ZINC03816957 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -9.5013 4.8148 5.9978 C 0 0 0 0 0 0 -8.6884 3.7590 5.2468 C 0 0 0 0 0 0 -7.7591 3.1822 6.1534 O 0 0 0 0 0 0 -6.9351 2.1779 5.6980 C 0 0 0 0 0 0 -6.0667 1.5942 6.6404 C 0 0 0 0 0 0 -5.1798 0.5663 6.2668 C 0 0 0 0 0 0 -5.1468 0.1033 4.9332 C 0 0 0 0 0 0 -6.0223 0.6783 3.9873 C 0 0 0 0 0 0 -6.9081 1.7079 4.3621 C 0 0 0 0 0 0 -4.1982 -0.9295 4.5194 C 0 0 0 0 0 0 -4.0827 -1.4724 3.2954 N 0 0 0 0 0 0 -3.0225 -2.3451 3.4290 C 0 0 0 0 0 0 -2.3742 -3.2097 2.5127 C 0 0 0 0 0 0 -1.2506 -3.9593 2.9382 C 0 0 0 0 0 0 -0.7502 -3.8349 4.2538 C 0 0 0 0 0 0 -1.3727 -2.9610 5.1676 C 0 0 0 0 0 0 -2.4960 -2.2410 4.7351 C 0 0 0 0 0 0 -3.2419 -1.3099 5.4260 O 0 0 0 0 0 0 -2.8981 -3.3713 1.0933 C 0 0 0 0 0 0 -1.8998 -2.9420 -0.0051 C 0 0 0 0 0 0 -1.9318 -1.4460 -0.4147 C 0 0 2 0 0 0 -2.9224 -1.2570 -0.8327 H 0 0 0 0 0 0 -0.8886 -1.1170 -1.5159 C 0 0 2 0 0 0 0.1090 -1.3630 -1.1479 H 0 0 0 0 0 0 -0.8853 0.3489 -1.9767 C 0 0 0 0 0 0 -1.1107 -1.9261 -2.6491 O 0 0 0 0 0 0 -1.8066 -0.5324 0.7372 N 0 0 0 0 0 0 -2.6754 0.4737 1.0853 C 0 0 0 0 0 0 -2.1463 1.0381 2.2100 C 0 0 0 0 0 0 -0.7655 -0.5592 1.5938 C 0 0 0 0 0 0 -2.7609 2.1724 2.9675 C 0 0 0 0 0 0 -3.5785 2.9007 2.4273 O 0 0 0 0 0 0 -2.4363 2.3090 4.2487 N 0 0 0 0 0 0 -8.8542 5.5963 6.3964 H 0 0 0 0 0 0 -10.2316 5.2871 5.3406 H 0 0 0 0 0 0 -10.0418 4.3695 6.8334 H 0 0 0 0 0 0 -8.1657 4.2258 4.4105 H 0 0 0 0 0 0 -9.3586 2.9950 4.8494 H 0 0 0 0 0 0 -6.0884 1.9410 7.6639 H 0 0 0 0 0 0 -4.5297 0.1373 7.0155 H 0 0 0 0 0 0 -6.0149 0.3343 2.9633 H 0 0 0 0 0 0 -7.5566 2.1228 3.6054 H 0 0 0 0 0 0 -0.7776 -4.6591 2.2600 H 0 0 0 0 0 0 0.0973 -4.4330 4.5681 H 0 0 0 0 0 0 -1.0169 -2.8669 6.1845 H 0 0 0 0 0 0 -3.8511 -2.8539 0.9701 H 0 0 0 0 0 0 -3.1289 -4.4305 0.9655 H 0 0 0 0 0 0 -2.1541 -3.5191 -0.8959 H 0 0 0 0 0 0 -0.8876 -3.2599 0.2445 H 0 0 0 0 0 0 -0.6140 1.0299 -1.1699 H 0 0 0 0 0 0 -0.1580 0.5032 -2.7758 H 0 0 0 0 0 0 -1.8601 0.6566 -2.3571 H 0 0 0 0 0 0 -1.8554 -1.6151 -3.1452 H 0 0 0 0 0 0 -3.5911 0.7090 0.5565 H 0 0 0 0 0 0 0.0654 -1.2465 1.5588 H 0 0 0 0 0 0 -1.8727 1.6564 4.7631 H 0 0 0 0 0 0 -2.9046 3.0613 4.7382 H 0 0 0 0 0 0 -0.9731 0.4040 2.5064 N 0 3 0 0 0 0 -0.3496 0.6485 3.2660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 31 1 0 0 0 29 58 1 0 0 0 30 55 1 0 0 0 30 58 2 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03816957 > 21_R_27_23_20_22 > 23_S_26_21_25_24 > 14.4974 > 0.000129148 > 1 > 21_R_27_23_20_22 > 23_S_26_21_25_24 > 21_R_27_23_20_22 > 23_S_26_21_25_24 > ZINC03816957-1408 $$$$ ZINC03817060 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3877 -7.2433 -6.3195 C 0 0 0 0 0 0 1.4550 -6.4545 -6.7902 C 0 0 0 0 0 0 2.1061 -5.5576 -5.9204 C 0 0 0 0 0 0 1.6884 -5.4409 -4.5774 C 0 0 0 0 0 0 0.6242 -6.2405 -4.1081 C 0 0 0 0 0 0 -0.0266 -7.1375 -4.9778 C 0 0 0 0 0 0 2.4061 -4.4891 -3.6380 C 0 0 0 0 0 0 1.5295 -3.9521 -2.6533 O 0 0 0 0 0 0 2.0443 -3.0832 -1.7189 C 0 0 0 0 0 0 3.3907 -2.6455 -1.6851 C 0 0 0 0 0 0 3.8194 -1.7453 -0.6913 C 0 0 0 0 0 0 2.9136 -1.2712 0.2750 C 0 0 0 0 0 0 1.5692 -1.7055 0.2584 C 0 0 0 0 0 0 1.1482 -2.6081 -0.7420 C 0 0 0 0 0 0 0.5632 -1.1911 1.2884 C 0 0 2 0 0 0 -0.3765 -1.7252 1.1378 H 0 0 0 0 0 0 0.2797 0.3217 1.1076 C 0 0 0 0 0 0 -0.1437 0.7179 -0.3176 C 0 0 0 0 0 0 0.9918 -1.5297 2.7320 C 0 0 0 0 0 0 0.8049 -0.6946 3.6149 O 0 0 0 0 0 0 1.5563 -2.7353 2.9277 N 0 0 0 0 0 0 2.0536 -3.3151 4.1260 C 0 0 0 0 0 0 1.6624 -2.8884 5.4204 C 0 0 0 0 0 0 2.1842 -3.5234 6.5628 C 0 0 0 0 0 0 3.0895 -4.5850 6.4055 C 0 0 0 0 0 0 3.4959 -5.0459 5.1252 C 0 0 0 0 0 0 2.9577 -4.3943 3.9916 C 0 0 0 0 0 0 4.4051 -6.1236 5.3847 C 0 0 0 0 0 0 4.5615 -6.3257 6.6712 N 0 0 0 0 0 0 3.7737 -5.4054 7.2834 N 0 0 0 0 0 0 3.7275 -5.3671 8.2923 H 0 0 0 0 0 0 -0.1096 -7.9335 -6.9863 H 0 0 0 0 0 0 1.7763 -6.5412 -7.8184 H 0 0 0 0 0 0 2.9281 -4.9617 -6.2897 H 0 0 0 0 0 0 0.3060 -6.1690 -3.0782 H 0 0 0 0 0 0 -0.8412 -7.7480 -4.6154 H 0 0 0 0 0 0 2.8427 -3.6791 -4.2245 H 0 0 0 0 0 0 3.2193 -5.0377 -3.1601 H 0 0 0 0 0 0 4.1163 -2.9881 -2.4079 H 0 0 0 0 0 0 4.8515 -1.4234 -0.6694 H 0 0 0 0 0 0 3.2659 -0.5872 1.0358 H 0 0 0 0 0 0 0.1249 -2.9555 -0.7757 H 0 0 0 0 0 0 1.1735 0.8815 1.3904 H 0 0 0 0 0 0 -0.4977 0.6183 1.8150 H 0 0 0 0 0 0 -1.0283 0.1524 -0.6167 H 0 0 0 0 0 0 0.6426 0.4764 -1.0354 H 0 0 0 0 0 0 0.3881 2.6957 -0.1725 H 0 0 0 0 0 0 -0.7120 2.3928 -1.3578 H 0 0 0 0 0 0 1.7164 -3.2691 2.0862 H 0 0 0 0 0 0 0.9572 -2.0830 5.5638 H 0 0 0 0 0 0 1.8881 -3.1976 7.5484 H 0 0 0 0 0 0 3.2649 -4.7419 3.0173 H 0 0 0 0 0 0 4.9394 -6.7451 4.6804 H 0 0 0 0 0 0 -0.4358 2.1618 -0.4131 N 0 3 0 0 0 0 -1.1851 2.4073 0.2192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 47 54 1 0 0 0 48 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03817060 > 15_S_19_13_17_16 > 29.4853 > 0.000104543 > 1 > 15_S_19_13_17_16 > 15_S_19_13_17_16 > ZINC03817060-1409 $$$$ ZINC03817060 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3314 -7.2672 -6.3179 C 0 0 0 0 0 0 1.3934 -6.4769 -6.7980 C 0 0 0 0 0 0 2.0498 -5.5780 -5.9343 C 0 0 0 0 0 0 1.6429 -5.4607 -4.5881 C 0 0 0 0 0 0 0.5840 -6.2619 -4.1094 C 0 0 0 0 0 0 -0.0723 -7.1609 -4.9730 C 0 0 0 0 0 0 2.3666 -4.5066 -3.6558 C 0 0 0 0 0 0 1.5000 -3.9776 -2.6580 O 0 0 0 0 0 0 2.0215 -3.1063 -1.7294 C 0 0 0 0 0 0 3.3660 -2.6622 -1.7113 C 0 0 0 0 0 0 3.8021 -1.7602 -0.7221 C 0 0 0 0 0 0 2.9054 -1.2909 0.2549 C 0 0 0 0 0 0 1.5630 -1.7315 0.2537 C 0 0 0 0 0 0 1.1345 -2.6358 -0.7420 C 0 0 0 0 0 0 0.5668 -1.2218 1.2950 C 0 0 2 0 0 0 -0.3722 -1.7604 1.1564 H 0 0 0 0 0 0 0.2735 0.2898 1.1184 C 0 0 0 0 0 0 -0.1746 0.6852 -0.2991 C 0 0 0 0 0 0 1.0166 -1.5578 2.7325 C 0 0 0 0 0 0 0.8683 -0.7098 3.6102 O 0 0 0 0 0 0 1.5571 -2.7738 2.9284 N 0 0 0 0 0 0 2.0550 -3.3555 4.1252 C 0 0 0 0 0 0 1.6763 -2.9191 5.4264 C 0 0 0 0 0 0 2.1935 -3.5520 6.5782 C 0 0 0 0 0 0 3.0806 -4.6243 6.4067 C 0 0 0 0 0 0 3.4437 -5.0612 5.1478 C 0 0 0 0 0 0 2.9443 -4.4489 3.9854 C 0 0 0 0 0 0 4.3156 -6.1246 5.3276 C 0 0 0 0 0 0 4.4214 -6.2594 6.7058 N 0 0 0 0 0 0 3.6602 -5.3350 7.3891 N 0 0 0 0 0 0 4.9832 -6.9475 7.1910 H 0 0 0 0 0 0 -0.1702 -7.9588 -6.9801 H 0 0 0 0 0 0 1.7064 -6.5638 -7.8287 H 0 0 0 0 0 0 2.8676 -4.9809 -6.3109 H 0 0 0 0 0 0 0.2736 -6.1899 -3.0772 H 0 0 0 0 0 0 -0.8830 -7.7723 -4.6035 H 0 0 0 0 0 0 2.7900 -3.6923 -4.2462 H 0 0 0 0 0 0 3.1897 -5.0509 -3.1903 H 0 0 0 0 0 0 4.0848 -3.0007 -2.4428 H 0 0 0 0 0 0 4.8326 -1.4330 -0.7124 H 0 0 0 0 0 0 3.2630 -0.6050 1.0115 H 0 0 0 0 0 0 0.1125 -2.9876 -0.7642 H 0 0 0 0 0 0 1.1691 0.8539 1.3870 H 0 0 0 0 0 0 -0.4937 0.5827 1.8383 H 0 0 0 0 0 0 -1.0613 0.1162 -0.5845 H 0 0 0 0 0 0 0.6014 0.4480 -1.0295 H 0 0 0 0 0 0 0.3503 2.6653 -0.1585 H 0 0 0 0 0 0 -0.7673 2.3599 -1.3267 H 0 0 0 0 0 0 1.6993 -3.3185 2.0908 H 0 0 0 0 0 0 0.9832 -2.1050 5.5713 H 0 0 0 0 0 0 1.9142 -3.2268 7.5691 H 0 0 0 0 0 0 3.2459 -4.8124 3.0143 H 0 0 0 0 0 0 4.8542 -6.7790 4.6577 H 0 0 0 0 0 0 -0.4748 2.1280 -0.3872 N 0 3 0 0 0 0 -1.2147 2.3689 0.2579 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 30 2 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 29 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 47 54 1 0 0 0 48 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03817060 > 15_S_19_13_17_16 > 39.4003 > 0.000121246 > 1 > 15_S_19_13_17_16 > 15_S_19_13_17_16 > ZINC03817060-1410 $$$$ ZINC03817217 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4415 -5.7143 -1.7057 C 0 0 0 0 0 0 -0.5239 -6.4502 -2.4202 C 0 0 0 0 0 0 -1.2882 -5.8239 -3.4237 C 0 0 0 0 0 0 -1.0842 -4.4606 -3.7192 C 0 0 0 0 0 0 -0.1169 -3.7281 -3.0051 C 0 0 0 0 0 0 0.6422 -4.3465 -1.9868 C 0 0 0 0 0 0 1.5743 -3.6604 -1.2983 N 0 0 0 0 0 0 1.6037 -2.4994 -0.6276 C 0 0 0 0 0 0 0.4998 -1.6359 -0.5372 C 0 0 0 0 0 0 0.6911 -0.4662 0.1969 C 0 0 0 0 0 0 1.8695 -0.1575 0.7695 N 0 0 0 0 0 0 2.8228 -1.0742 0.6346 C 0 0 0 0 0 0 2.7671 -2.2074 -0.0326 N 0 0 0 0 0 0 4.0162 -0.7689 1.2066 N 0 0 0 0 0 0 -0.2898 0.4490 0.3039 N 0 0 0 0 0 0 -0.4402 1.5288 1.2760 C 0 0 2 0 0 0 -0.0350 1.1820 2.2295 H 0 0 0 0 0 0 -1.9381 1.8260 1.4845 C 0 0 0 0 0 0 -2.1607 2.9867 2.4644 C 0 0 0 0 0 0 -1.4330 4.2537 1.9940 C 0 0 0 0 0 0 0.0664 3.9848 1.8020 C 0 0 0 0 0 0 0.3140 2.8096 0.8350 C 0 0 1 0 0 0 -0.0449 3.0928 -0.1568 H 0 0 0 0 0 0 -1.8094 -3.8442 -4.6835 F 0 0 0 0 0 0 -2.4940 -6.7551 -4.3082 S 0 0 0 0 0 0 -1.5832 -7.1287 -5.7678 C 0 0 0 0 0 0 -0.8024 -8.2923 -5.8363 C 0 0 0 0 0 0 -0.0890 -8.5419 -7.0209 C 0 0 0 0 0 0 -0.1147 -7.7136 -8.0827 N 0 0 0 0 0 0 -0.8750 -6.6040 -8.0091 C 0 0 0 0 0 0 -1.6259 -6.2647 -6.8717 C 0 0 0 0 0 0 1.0163 -6.2114 -0.9368 H 0 0 0 0 0 0 -0.6803 -7.4958 -2.1977 H 0 0 0 0 0 0 0.0375 -2.6901 -3.2576 H 0 0 0 0 0 0 2.4103 -4.1934 -1.1016 H 0 0 0 0 0 0 -0.4418 -1.8820 -1.0042 H 0 0 0 0 0 0 4.6745 -1.5356 1.1963 H 0 0 0 0 0 0 3.9772 -0.2663 2.0762 H 0 0 0 0 0 0 -1.1593 0.1537 -0.1243 H 0 0 0 0 0 0 -2.4132 2.0718 0.5328 H 0 0 0 0 0 0 -2.4498 0.9386 1.8622 H 0 0 0 0 0 0 -1.8146 2.7048 3.4605 H 0 0 0 0 0 0 -3.2290 3.1887 2.5623 H 0 0 0 0 0 0 -1.5800 5.0555 2.7200 H 0 0 0 0 0 0 -1.8736 4.6066 1.0597 H 0 0 0 0 0 0 0.5086 3.7719 2.7771 H 0 0 0 0 0 0 0.5478 4.8927 1.4346 H 0 0 0 0 0 0 2.1733 3.0316 -0.0445 H 0 0 0 0 0 0 2.2220 2.7416 1.5916 H 0 0 0 0 0 0 -0.7545 -8.9840 -5.0091 H 0 0 0 0 0 0 0.5230 -9.4267 -7.1160 H 0 0 0 0 0 0 -0.8795 -5.9651 -8.8799 H 0 0 0 0 0 0 -2.2209 -5.3636 -6.8515 H 0 0 0 0 0 0 1.7526 2.5372 0.7254 N 0 3 0 0 0 0 1.8353 1.5212 0.5807 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 48 54 1 0 0 0 49 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03817217 > 16_R_15_22_18_17 > 22_R_54_16_21_23 > -194.258 > 0.00012745 > 1 > 16_R_15_22_18_17 > 22_R_54_16_21_23 > 16_R_15_22_18_17 > 22_R_54_16_21_23 > ZINC03817217-1411 $$$$ ZINC03817419 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 12.3702 2.1764 -6.6491 C 0 0 0 0 0 0 11.6042 1.0482 -6.2847 C 0 0 0 0 0 0 10.7175 1.1094 -5.1875 C 0 0 0 0 0 0 10.5857 2.2991 -4.4417 C 0 0 0 0 0 0 11.3693 3.4257 -4.8288 C 0 0 0 0 0 0 12.2558 3.3767 -5.9191 C 0 0 0 0 0 0 11.0112 4.4011 -3.9177 N 0 0 0 0 0 0 11.3330 5.3507 -3.8379 H 0 0 0 0 0 0 10.1047 3.8608 -3.0923 C 0 0 0 0 0 0 9.7936 2.5897 -3.3440 N 0 0 0 0 0 0 9.4214 4.8303 -1.8008 S 0 0 0 0 0 0 8.3782 3.5636 -1.0043 C 0 0 0 0 0 0 7.6242 4.0454 0.2716 C 0 0 2 0 0 0 6.2993 3.2607 0.5091 C 0 0 1 0 0 0 5.3089 4.0682 -0.2863 C 0 0 0 0 0 0 5.8771 5.4659 -0.3716 C 0 0 0 0 0 0 5.2588 6.4711 -0.7195 O 0 0 0 0 0 0 7.1398 5.3829 0.0663 O 0 0 0 0 0 0 4.2296 3.6788 -0.7376 O 0 0 0 0 0 0 6.3039 1.4850 0.0535 S 0 0 0 0 0 0 6.6499 0.7676 1.6140 C 0 0 0 0 0 0 6.7286 -0.5646 1.7283 N 0 0 0 0 0 0 6.5883 -1.2005 0.9606 H 0 0 0 0 0 0 7.0077 -0.8480 3.0521 C 0 0 0 0 0 0 7.2034 -2.0321 3.7840 C 0 0 0 0 0 0 7.4793 -1.9406 5.1631 C 0 0 0 0 0 0 7.5555 -0.6783 5.7900 C 0 0 0 0 0 0 7.3573 0.5042 5.0445 C 0 0 0 0 0 0 7.0800 0.4377 3.6636 C 0 0 0 0 0 0 6.8569 1.4468 2.7406 N 0 0 0 0 0 0 8.4830 4.0329 1.5623 C 0 0 0 0 0 0 9.7104 4.7221 1.4263 O 0 0 0 0 0 0 13.0460 2.1180 -7.4922 H 0 0 0 0 0 0 11.6964 0.1309 -6.8503 H 0 0 0 0 0 0 10.1297 0.2494 -4.9077 H 0 0 0 0 0 0 12.8399 4.2411 -6.1966 H 0 0 0 0 0 0 8.9915 2.6948 -0.7623 H 0 0 0 0 0 0 7.6707 3.2391 -1.7680 H 0 0 0 0 0 0 5.9694 3.3759 1.5405 H 0 0 0 0 0 0 7.1441 -2.9975 3.3041 H 0 0 0 0 0 0 7.6323 -2.8401 5.7454 H 0 0 0 0 0 0 7.7659 -0.6174 6.8494 H 0 0 0 0 0 0 7.4130 1.4682 5.5256 H 0 0 0 0 0 0 7.9255 4.4520 2.4012 H 0 0 0 0 0 0 8.7329 3.0065 1.8280 H 0 0 0 0 0 0 10.1478 4.7486 2.2639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 20 1 0 0 0 14 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 44 1 0 0 0 31 45 1 0 0 0 32 46 1 0 0 0 M END > ZINC03817419 > 13_R_18_14_12_31 > 14_S_20_15_13_39 > -24.1383 > 6.6614e-05 > 1 > 13_R_18_14_12_31 > 14_S_20_15_13_39 > 13_R_18_14_12_31 > 14_S_20_15_13_39 > ZINC03817419-1412 $$$$ ZINC03817419 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 12.9416 3.5255 -6.4949 C 0 0 0 0 0 0 12.0621 3.2689 -7.5682 C 0 0 0 0 0 0 10.6706 3.1368 -7.3662 C 0 0 0 0 0 0 10.2159 3.2717 -6.0575 C 0 0 0 0 0 0 11.0968 3.5250 -4.9834 C 0 0 0 0 0 0 12.4693 3.6599 -5.1707 C 0 0 0 0 0 0 10.3070 3.6026 -3.8396 N 0 0 0 0 0 0 10.5932 3.8476 -2.8833 H 0 0 0 0 0 0 9.0079 3.4076 -4.1698 C 0 0 0 0 0 0 7.6318 3.4358 -3.0694 S 0 0 0 0 0 0 8.0525 2.5004 -1.5539 C 0 0 0 0 0 0 8.4088 3.3613 -0.2928 C 0 0 2 0 0 0 7.8850 2.7441 1.0456 C 0 0 1 0 0 0 6.4973 3.3377 1.1218 C 0 0 0 0 0 0 6.5374 4.6225 0.3259 C 0 0 0 0 0 0 5.6907 5.5081 0.3576 O 0 0 0 0 0 0 7.6992 4.6059 -0.3457 O 0 0 0 0 0 0 5.5421 2.8760 1.7520 O 0 0 0 0 0 0 7.9536 0.9096 1.1742 S 0 0 0 0 0 0 7.3040 0.3745 2.7370 C 0 0 0 0 0 0 7.8142 -0.6452 3.4789 N 0 0 0 0 0 0 8.6206 -1.1949 3.2107 H 0 0 0 0 0 0 7.0430 -0.8161 4.6286 C 0 0 0 0 0 0 7.1527 -1.7087 5.6914 C 0 0 0 0 0 0 6.1757 -1.6053 6.7061 C 0 0 0 0 0 0 5.1433 -0.6457 6.6403 C 0 0 0 0 0 0 5.0418 0.2542 5.5569 C 0 0 0 0 0 0 6.0108 0.1437 4.5644 C 0 0 0 0 0 0 9.9136 3.6980 -0.1621 C 0 0 0 0 0 0 10.3867 4.4164 -1.2876 O 0 0 0 0 0 0 14.0022 3.6242 -6.6974 H 0 0 0 0 0 0 12.4674 3.1761 -8.5697 H 0 0 0 0 0 0 10.0135 2.9464 -8.2051 H 0 0 0 0 0 0 13.1581 3.8619 -4.3611 H 0 0 0 0 0 0 8.8401 1.7772 -1.7697 H 0 0 0 0 0 0 7.1588 1.9079 -1.3567 H 0 0 0 0 0 0 8.4387 3.1607 1.8878 H 0 0 0 0 0 0 7.9328 -2.4556 5.7627 H 0 0 0 0 0 0 6.2137 -2.2778 7.5562 H 0 0 0 0 0 0 4.4125 -0.6032 7.4405 H 0 0 0 0 0 0 4.2399 0.9810 5.5228 H 0 0 0 0 0 0 10.1115 4.2894 0.7344 H 0 0 0 0 0 0 10.4944 2.7790 -0.0629 H 0 0 0 0 0 0 10.1483 5.3318 -1.1507 H 0 0 0 0 0 0 8.9341 3.2126 -5.5122 N 0 3 0 0 0 0 8.0653 3.0689 -6.0117 H 0 0 0 0 0 0 6.2068 0.8498 3.3810 N 0 3 0 0 0 0 5.6202 1.5974 3.0017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03817419 > 12_R_17_13_11_29 > 13_S_19_14_12_37 > 71.9446 > 0.000113039 > 1 > 12_R_17_13_11_29 > 13_S_19_14_12_37 > 12_R_17_13_11_29 > 13_S_19_14_12_37 > ZINC03817419-1413 $$$$ ZINC03817419 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 11.6119 2.2918 -7.3655 C 0 0 0 0 0 0 11.3980 1.1276 -6.5969 C 0 0 0 0 0 0 10.8922 1.2209 -5.2820 C 0 0 0 0 0 0 10.5946 2.4799 -4.7208 C 0 0 0 0 0 0 10.8191 3.6420 -5.5160 C 0 0 0 0 0 0 11.3220 3.5611 -6.8261 C 0 0 0 0 0 0 10.4360 4.6829 -4.6908 N 0 0 0 0 0 0 10.4381 5.6710 -4.8817 H 0 0 0 0 0 0 10.0323 4.1426 -3.5336 C 0 0 0 0 0 0 10.0967 2.8135 -3.4713 N 0 0 0 0 0 0 9.4676 5.1751 -2.2293 S 0 0 0 0 0 0 9.0305 3.8881 -1.0165 C 0 0 0 0 0 0 8.4183 4.4511 0.2921 C 0 0 2 0 0 0 7.7282 3.3712 1.1819 C 0 0 1 0 0 0 6.2905 3.4649 0.7395 C 0 0 0 0 0 0 6.1153 4.8024 0.0591 C 0 0 0 0 0 0 5.0374 5.3043 -0.2468 O 0 0 0 0 0 0 7.3399 5.3221 -0.0749 O 0 0 0 0 0 0 5.4131 2.6221 0.9631 O 0 0 0 0 0 0 8.4120 1.6703 1.0596 S 0 0 0 0 0 0 7.6251 0.6722 2.2763 C 0 0 0 0 0 0 8.2634 -0.2154 3.0821 N 0 0 0 0 0 0 9.2637 -0.3682 3.0565 H 0 0 0 0 0 0 7.3302 -0.8512 3.8996 C 0 0 0 0 0 0 7.4751 -1.8238 4.8852 C 0 0 0 0 0 0 6.2924 -2.2554 5.5253 C 0 0 0 0 0 0 5.0312 -1.7250 5.1793 C 0 0 0 0 0 0 4.8961 -0.7389 4.1778 C 0 0 0 0 0 0 6.0681 -0.3208 3.5549 C 0 0 0 0 0 0 9.4208 5.2979 1.1120 C 0 0 0 0 0 0 10.2908 4.4719 1.8638 O 0 0 0 0 0 0 11.9998 2.2074 -8.3727 H 0 0 0 0 0 0 11.6236 0.1579 -7.0204 H 0 0 0 0 0 0 10.7293 0.3301 -4.6965 H 0 0 0 0 0 0 11.4859 4.4511 -7.4155 H 0 0 0 0 0 0 9.9284 3.3104 -0.7916 H 0 0 0 0 0 0 8.3289 3.2074 -1.5004 H 0 0 0 0 0 0 7.7618 3.6836 2.2259 H 0 0 0 0 0 0 8.4327 -2.2444 5.1626 H 0 0 0 0 0 0 6.3500 -3.0123 6.2992 H 0 0 0 0 0 0 4.1483 -2.0860 5.6943 H 0 0 0 0 0 0 3.9216 -0.3436 3.9212 H 0 0 0 0 0 0 10.0018 5.9573 0.4655 H 0 0 0 0 0 0 8.8901 5.9465 1.8111 H 0 0 0 0 0 0 11.0216 4.9986 2.1636 H 0 0 0 0 0 0 6.2970 0.6107 2.5471 N 0 3 0 0 0 0 5.6103 1.1750 2.0408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03817419 > 13_R_18_14_12_30 > 14_S_20_15_13_38 > 0.674883 > 9.23365e-05 > 1 > 13_R_18_14_12_30 > 14_S_20_15_13_38 > 13_R_18_14_12_30 > 14_S_20_15_13_38 > ZINC03817419-1414 $$$$ ZINC03817419 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 12.8964 4.2519 -4.9803 C 0 0 0 0 0 0 12.2558 4.5220 -6.2084 C 0 0 0 0 0 0 10.9128 4.1503 -6.4368 C 0 0 0 0 0 0 10.2585 3.5060 -5.3904 C 0 0 0 0 0 0 10.9000 3.2338 -4.1632 C 0 0 0 0 0 0 12.2224 3.5970 -3.9263 C 0 0 0 0 0 0 9.9621 2.5919 -3.3606 N 0 0 0 0 0 0 10.0865 2.3007 -2.3810 H 0 0 0 0 0 0 8.7927 2.4718 -4.0420 C 0 0 0 0 0 0 7.2885 1.7514 -3.4688 S 0 0 0 0 0 0 7.5547 1.1853 -1.7519 C 0 0 0 0 0 0 7.8275 2.3033 -0.6792 C 0 0 2 0 0 0 6.6327 2.6413 0.2701 C 0 0 1 0 0 0 5.9239 3.7344 -0.4831 C 0 0 0 0 0 0 6.9790 4.3873 -1.3462 C 0 0 0 0 0 0 6.8722 5.4488 -1.9554 O 0 0 0 0 0 0 8.0476 3.5714 -1.3175 O 0 0 0 0 0 0 4.7370 4.0487 -0.3988 O 0 0 0 0 0 0 5.5322 1.2704 0.7792 S 0 0 0 0 0 0 6.2021 0.9484 2.3647 C 0 0 0 0 0 0 5.4755 0.3075 3.2881 N 0 0 0 0 0 0 4.5262 -0.0015 3.1502 H 0 0 0 0 0 0 6.2614 0.1931 4.4197 C 0 0 0 0 0 0 6.0708 -0.3621 5.6963 C 0 0 0 0 0 0 7.1244 -0.2961 6.6297 C 0 0 0 0 0 0 8.3459 0.3185 6.2805 C 0 0 0 0 0 0 8.5270 0.8727 4.9947 C 0 0 0 0 0 0 7.4867 0.8185 4.0443 C 0 0 0 0 0 0 7.4354 1.2850 2.7384 N 0 0 0 0 0 0 9.1245 2.0204 0.1162 C 0 0 0 0 0 0 10.2470 1.8644 -0.7497 O 0 0 0 0 0 0 13.9276 4.5574 -4.8462 H 0 0 0 0 0 0 12.8091 5.0290 -6.9905 H 0 0 0 0 0 0 10.4361 4.3698 -7.3830 H 0 0 0 0 0 0 12.7237 3.3992 -2.9886 H 0 0 0 0 0 0 8.3828 0.4772 -1.7864 H 0 0 0 0 0 0 6.6985 0.5676 -1.4916 H 0 0 0 0 0 0 7.0007 3.1416 1.1657 H 0 0 0 0 0 0 5.1361 -0.8313 5.9670 H 0 0 0 0 0 0 6.9974 -0.7160 7.6198 H 0 0 0 0 0 0 9.1467 0.3656 7.0069 H 0 0 0 0 0 0 9.4621 1.3439 4.7374 H 0 0 0 0 0 0 9.3264 2.8135 0.8392 H 0 0 0 0 0 0 9.0159 1.0957 0.6845 H 0 0 0 0 0 0 10.9847 1.6225 -0.1959 H 0 0 0 0 0 0 8.9591 3.0189 -5.2731 N 0 3 0 0 0 0 8.2210 3.0630 -5.9637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03817419 > 12_R_17_13_11_30 > 13_S_19_14_12_38 > -4.71652 > 9.8431e-05 > 1 > 12_R_17_13_11_30 > 13_S_19_14_12_38 > 12_R_17_13_11_30 > 13_S_19_14_12_38 > ZINC03817419-1415 $$$$ ZINC03818166 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.1409 -0.3503 8.3422 C 0 0 0 0 0 0 2.1404 -0.2895 7.1842 C 0 0 0 0 0 0 1.5606 0.4267 6.1058 O 0 0 0 0 0 0 2.2553 0.6156 4.9760 C 0 0 0 0 0 0 3.3917 0.1750 4.7831 O 0 0 0 0 0 0 1.5211 1.3720 3.9621 C 0 0 0 0 0 0 0.1778 1.6191 4.0431 C 0 0 0 0 0 0 -0.1958 2.3170 2.9139 N 0 0 0 0 0 0 0.9651 2.5173 2.1191 C 0 0 0 0 0 0 2.0512 1.9339 2.7580 C 0 0 0 0 0 0 3.4992 1.8971 2.3351 C 0 0 0 0 0 0 0.7557 3.2405 0.9041 C 0 0 0 0 0 0 -0.5304 3.6437 0.5926 C 0 0 0 0 0 0 -1.5725 3.3519 1.5054 C 0 0 0 0 0 0 -1.4603 2.7040 2.6606 N 0 0 0 0 0 0 -0.8694 4.3665 -0.6282 C 0 0 0 0 0 0 -1.1337 4.9343 -1.5985 N 0 0 0 0 0 0 1.8070 3.5045 0.0910 N 0 0 0 0 0 0 2.6784 4.5324 0.1105 C 0 0 0 0 0 0 2.9753 5.2255 1.3058 C 0 0 0 0 0 0 3.9019 6.2851 1.2981 C 0 0 0 0 0 0 4.5344 6.6661 0.1000 C 0 0 0 0 0 0 4.2399 5.9741 -1.0935 C 0 0 0 0 0 0 3.3124 4.9150 -1.0891 C 0 0 0 0 0 0 5.4413 7.6935 0.1212 O 0 0 0 0 0 0 5.2386 8.7432 -0.7383 C 0 0 0 0 0 0 4.0404 9.4897 -0.7086 C 0 0 0 0 0 0 3.8552 10.5661 -1.5983 C 0 0 0 0 0 0 4.8687 10.9038 -2.5162 C 0 0 0 0 0 0 6.0686 10.1667 -2.5420 C 0 0 0 0 0 0 6.2533 9.0900 -1.6525 C 0 0 0 0 0 0 0.8780 0.6494 8.6892 H 0 0 0 0 0 0 0.2216 -0.8552 8.0445 H 0 0 0 0 0 0 1.5600 -0.8954 9.1884 H 0 0 0 0 0 0 2.4037 -1.2983 6.8627 H 0 0 0 0 0 0 3.0588 0.2034 7.5071 H 0 0 0 0 0 0 -0.5693 1.3666 4.7845 H 0 0 0 0 0 0 4.1361 2.3148 3.1170 H 0 0 0 0 0 0 3.6979 2.4880 1.4465 H 0 0 0 0 0 0 4.8784 0.5099 1.7289 H 0 0 0 0 0 0 3.8605 0.0044 2.9266 H 0 0 0 0 0 0 -2.5812 3.6772 1.2640 H 0 0 0 0 0 0 1.5569 3.3212 -0.8743 H 0 0 0 0 0 0 2.4958 4.9668 2.2381 H 0 0 0 0 0 0 4.1255 6.8191 2.2104 H 0 0 0 0 0 0 4.7218 6.2645 -2.0163 H 0 0 0 0 0 0 3.0999 4.4104 -2.0208 H 0 0 0 0 0 0 3.2620 9.2378 -0.0037 H 0 0 0 0 0 0 2.9369 11.1352 -1.5750 H 0 0 0 0 0 0 4.7277 11.7315 -3.1971 H 0 0 0 0 0 0 6.8487 10.4299 -3.2418 H 0 0 0 0 0 0 7.1761 8.5290 -1.6705 H 0 0 0 0 0 0 3.9231 0.5192 2.0532 N 0 3 0 0 0 0 3.3134 0.1082 1.3633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 40 53 1 0 0 0 41 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03818166 > -16.411 > 5.1263e-05 > 1 > ZINC03818166-1416 $$$$ ZINC03818722 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.2158 4.7989 1.5444 C 0 0 0 0 0 0 -4.6351 5.5242 0.4157 C 0 0 0 0 0 0 -4.2627 5.0978 -0.8735 C 0 0 0 0 0 0 -3.4703 3.9410 -1.0681 C 0 0 0 0 0 0 -3.0517 3.2334 0.0851 C 0 0 0 0 0 0 -3.4204 3.6521 1.3777 C 0 0 0 0 0 0 -3.0920 3.4968 -2.4501 C 0 0 2 0 0 0 -3.3033 4.2825 -3.1775 H 0 0 0 0 0 0 -4.0140 2.3002 -2.7867 C 0 0 0 0 0 0 -3.5221 1.3183 -3.3480 O 0 0 0 0 0 0 -5.3116 2.3950 -2.4426 N 0 0 0 0 0 0 -6.3547 1.4437 -2.6047 C 0 0 0 0 0 0 -7.4519 1.5233 -1.7205 C 0 0 0 0 0 0 -8.5235 0.6148 -1.8258 C 0 0 0 0 0 0 -8.5137 -0.3698 -2.8356 C 0 0 0 0 0 0 -7.4222 -0.4603 -3.7286 C 0 0 0 0 0 0 -6.3544 0.4523 -3.6170 C 0 0 0 0 0 0 -7.3576 -1.6854 -4.9448 Cl 0 0 0 0 0 0 -9.6074 -1.3129 -2.9071 N 0 0 0 0 0 0 -10.0284 -2.1278 -1.7661 C 0 0 0 0 0 0 -11.0495 -3.1071 -2.3549 C 0 0 0 0 0 0 -11.5135 -2.4739 -3.6747 C 0 0 0 0 0 0 -10.4429 -1.4673 -3.9566 C 0 0 0 0 0 0 -1.6902 3.1280 -2.6053 N 0 0 0 0 0 0 -0.5752 3.8341 -2.3394 C 0 0 0 0 0 0 -0.6246 5.1941 -1.9633 C 0 0 0 0 0 0 0.5597 5.8987 -1.6786 C 0 0 0 0 0 0 1.8066 5.2544 -1.7740 C 0 0 0 0 0 0 1.8700 3.8992 -2.1620 C 0 0 0 0 0 0 0.6782 3.1947 -2.4446 C 0 0 0 0 0 0 3.2126 3.2103 -2.2783 C 0 0 0 0 0 0 -4.4947 5.1271 2.5362 H 0 0 0 0 0 0 -5.2356 6.4145 0.5418 H 0 0 0 0 0 0 -4.5869 5.6804 -1.7245 H 0 0 0 0 0 0 -2.4347 2.3529 -0.0244 H 0 0 0 0 0 0 -3.0875 3.0965 2.2432 H 0 0 0 0 0 0 -5.5118 3.2052 -1.8713 H 0 0 0 0 0 0 -7.4725 2.2745 -0.9419 H 0 0 0 0 0 0 -9.3476 0.6871 -1.1303 H 0 0 0 0 0 0 -5.5351 0.3699 -4.3167 H 0 0 0 0 0 0 -9.1849 -2.6424 -1.3034 H 0 0 0 0 0 0 -10.4962 -1.4888 -1.0162 H 0 0 0 0 0 0 -11.8873 -3.2825 -1.6784 H 0 0 0 0 0 0 -10.5734 -4.0708 -2.5423 H 0 0 0 0 0 0 -12.4743 -1.9694 -3.5570 H 0 0 0 0 0 0 -11.5954 -3.2114 -4.4751 H 0 0 0 0 0 0 -11.0832 -0.9875 -5.8527 H 0 0 0 0 0 0 -1.6270 2.1670 -2.9285 H 0 0 0 0 0 0 -1.5679 5.7130 -1.8756 H 0 0 0 0 0 0 0.5032 6.9355 -1.3762 H 0 0 0 0 0 0 2.7008 5.8138 -1.5339 H 0 0 0 0 0 0 0.7169 2.1521 -2.7279 H 0 0 0 0 0 0 3.8820 3.5664 -1.4927 H 0 0 0 0 0 0 3.0990 2.1338 -2.1364 H 0 0 0 0 0 0 4.6950 3.0373 -3.6901 H 0 0 0 0 0 0 3.1701 3.1464 -4.3180 H 0 0 0 0 0 0 -10.3945 -0.8032 -5.1309 N 0 3 0 0 0 0 -9.6305 -0.1846 -5.3721 H 0 0 0 0 0 0 3.7949 3.4871 -3.6015 N 0 3 0 0 0 0 3.9018 4.4854 -3.7123 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 57 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 59 1 0 0 0 47 57 1 0 0 0 55 59 1 0 0 0 56 59 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC03818722 > 7_R_24_9_4_8 > 75.9997 > 6.92747e-05 > 1 > 7_R_24_9_4_8 > 7_R_24_9_4_8 > ZINC03818722-1417 $$$$ ZINC03819224 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -9.4522 7.5899 -0.4714 C 0 0 0 0 0 0 -8.1601 6.9185 -0.8893 C 0 0 0 0 0 0 -7.0441 7.7031 -1.2389 C 0 0 0 0 0 0 -5.8450 7.0799 -1.6267 C 0 0 0 0 0 0 -5.7341 5.6794 -1.6746 C 0 0 0 0 0 0 -6.8609 4.8933 -1.3292 C 0 0 0 0 0 0 -8.0710 5.5127 -0.9351 C 0 0 0 0 0 0 -6.6821 3.4996 -1.4070 C 0 0 0 0 0 0 -5.5163 2.9548 -1.7852 N 0 0 0 0 0 0 -4.5104 3.7813 -2.0577 C 0 0 0 0 0 0 -4.5834 5.1052 -2.0468 N 0 0 0 0 0 0 -3.3635 3.1493 -2.4502 N 0 0 0 0 0 0 -2.0797 3.5470 -2.4678 C 0 0 0 0 0 0 -1.6380 4.5751 -1.9560 O 0 0 0 0 0 0 -1.1375 2.5321 -3.0527 C 0 0 0 0 0 0 -1.5109 1.7400 -4.1631 C 0 0 0 0 0 0 -0.6101 0.7996 -4.7000 C 0 0 0 0 0 0 0.6782 0.6379 -4.1545 C 0 0 0 0 0 0 1.0591 1.4450 -3.0545 C 0 0 0 0 0 0 0.1591 2.3854 -2.5153 C 0 0 0 0 0 0 1.4892 -0.3064 -4.7437 O 0 0 0 0 0 0 2.8163 -0.4465 -4.2573 C 0 0 0 0 0 0 -7.6859 2.6449 -1.1073 N 0 0 0 0 0 0 -7.6632 1.1906 -1.2052 C 0 0 1 0 0 0 -7.1527 0.9270 -2.1346 H 0 0 0 0 0 0 -6.8845 0.5642 -0.0255 C 0 0 0 0 0 0 -6.9069 -0.9697 -0.0795 C 0 0 0 0 0 0 -8.3455 -1.5038 -0.1120 C 0 0 0 0 0 0 -9.1326 -0.8986 -1.2857 C 0 0 0 0 0 0 -9.1053 0.6443 -1.2770 C 0 0 1 0 0 0 -9.5438 1.0001 -2.2104 H 0 0 0 0 0 0 -9.9026 1.1945 -0.1638 N 0 0 0 0 0 0 -11.2256 1.3945 -0.1221 C 0 0 0 0 0 0 -11.7805 1.8773 0.9870 N 0 0 0 0 0 0 -10.0997 7.7342 -1.3368 H 0 0 0 0 0 0 -9.9865 6.9909 0.2660 H 0 0 0 0 0 0 -9.2571 8.5671 -0.0272 H 0 0 0 0 0 0 -7.0987 8.7827 -1.2104 H 0 0 0 0 0 0 -4.9817 7.6731 -1.8912 H 0 0 0 0 0 0 -8.9338 4.9278 -0.6645 H 0 0 0 0 0 0 -3.4984 2.1992 -2.7434 H 0 0 0 0 0 0 -2.4798 1.8540 -4.6267 H 0 0 0 0 0 0 -0.9015 0.1988 -5.5494 H 0 0 0 0 0 0 2.0383 1.3663 -2.6073 H 0 0 0 0 0 0 0.4678 3.0010 -1.6813 H 0 0 0 0 0 0 3.3786 0.4829 -4.3584 H 0 0 0 0 0 0 2.8270 -0.7644 -3.2139 H 0 0 0 0 0 0 3.3341 -1.2091 -4.8388 H 0 0 0 0 0 0 -8.5818 3.0825 -0.9873 H 0 0 0 0 0 0 -5.8464 0.8999 -0.0400 H 0 0 0 0 0 0 -7.2912 0.9005 0.9284 H 0 0 0 0 0 0 -6.3751 -1.3799 0.7807 H 0 0 0 0 0 0 -6.3644 -1.3127 -0.9623 H 0 0 0 0 0 0 -8.8443 -1.2809 0.8320 H 0 0 0 0 0 0 -8.3315 -2.5918 -0.1970 H 0 0 0 0 0 0 -10.1589 -1.2669 -1.2637 H 0 0 0 0 0 0 -8.7073 -1.2589 -2.2244 H 0 0 0 0 0 0 -9.3371 1.3481 0.6617 H 0 0 0 0 0 0 -12.9989 1.2611 -1.1728 H 0 0 0 0 0 0 -11.2276 2.0769 1.8110 H 0 0 0 0 0 0 -12.7753 2.0383 1.0695 H 0 0 0 0 0 0 -11.9973 1.1249 -1.1741 N 0 3 0 0 0 0 -11.5916 0.7512 -2.0211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 62 2 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 59 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03819224 > 24_S_23_30_26_25 > 30_R_32_24_29_31 > -109.895 > 0.000108845 > 1 > 24_S_23_30_26_25 > 30_R_32_24_29_31 > 24_S_23_30_26_25 > 30_R_32_24_29_31 > ZINC03819224-1418 $$$$ ZINC03819676 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.9429 1.7662 2.0881 C 0 0 0 0 0 0 8.4997 1.8449 0.6187 C 0 0 2 0 0 0 8.2197 2.8759 0.3963 H 0 0 0 0 0 0 7.2790 0.9726 0.3843 C 0 0 0 0 0 0 7.3881 -0.4337 0.4195 C 0 0 0 0 0 0 6.2524 -1.2354 0.2033 C 0 0 0 0 0 0 5.0036 -0.6389 -0.0534 C 0 0 0 0 0 0 4.8826 0.7710 -0.1023 C 0 0 0 0 0 0 6.0258 1.5664 0.1286 C 0 0 0 0 0 0 3.6546 1.4491 -0.3353 N 0 0 0 0 0 0 2.5135 0.9791 -0.8725 C 0 0 0 0 0 0 2.3837 -0.1340 -1.3770 O 0 0 0 0 0 0 1.3800 1.9594 -0.9385 C 0 0 0 0 0 0 0.4943 1.9496 -2.0341 C 0 0 0 0 0 0 -0.5723 2.8676 -2.0570 C 0 0 0 0 0 0 -0.7226 3.7514 -0.9754 C 0 0 0 0 0 0 0.1057 3.7582 0.0867 N 0 0 0 0 0 0 1.1197 2.8698 0.1062 C 0 0 0 0 0 0 9.5792 1.4788 -0.2818 N 0 0 0 0 0 0 10.6857 2.1681 -0.5969 C 0 0 0 0 0 0 10.9717 3.4640 -0.0978 C 0 0 0 0 0 0 12.0956 4.1300 -0.4445 N 0 0 0 0 0 0 12.9304 3.4904 -1.2955 C 0 0 0 0 0 0 12.6537 2.1973 -1.8083 C 0 0 0 0 0 0 11.5207 1.5409 -1.4505 N 0 0 0 0 0 0 13.5545 1.4933 -2.7469 C 0 0 0 0 0 0 13.6726 0.0839 -2.7173 C 0 0 0 0 0 0 14.5367 -0.5897 -3.5998 C 0 0 0 0 0 0 15.2950 0.1434 -4.5267 C 0 0 0 0 0 0 15.2009 1.5457 -4.5866 C 0 0 0 0 0 0 14.3276 2.2114 -3.6909 C 0 0 0 0 0 0 15.9833 2.1749 -5.5336 O 0 0 0 0 0 0 15.9031 3.5892 -5.6348 C 0 0 0 0 0 0 16.1360 -0.4914 -5.3869 O 0 0 0 0 0 0 8.1303 2.0616 2.7526 H 0 0 0 0 0 0 9.2384 0.7533 2.3632 H 0 0 0 0 0 0 9.7870 2.4219 2.2984 H 0 0 0 0 0 0 8.3423 -0.8996 0.6213 H 0 0 0 0 0 0 6.3360 -2.3120 0.2369 H 0 0 0 0 0 0 4.1515 -1.2854 -0.2029 H 0 0 0 0 0 0 5.9505 2.6435 0.1017 H 0 0 0 0 0 0 3.6543 2.4275 -0.1012 H 0 0 0 0 0 0 0.6316 1.2534 -2.8496 H 0 0 0 0 0 0 -1.2652 2.8907 -2.8851 H 0 0 0 0 0 0 -1.5297 4.4690 -0.9611 H 0 0 0 0 0 0 1.7480 2.9013 0.9845 H 0 0 0 0 0 0 9.4500 0.6189 -0.7940 H 0 0 0 0 0 0 10.3026 3.9775 0.5761 H 0 0 0 0 0 0 13.8334 4.0191 -1.5630 H 0 0 0 0 0 0 13.0954 -0.4909 -2.0072 H 0 0 0 0 0 0 14.6178 -1.6663 -3.5663 H 0 0 0 0 0 0 14.2293 3.2845 -3.7233 H 0 0 0 0 0 0 14.8941 3.9141 -5.8927 H 0 0 0 0 0 0 16.2139 4.0737 -4.7082 H 0 0 0 0 0 0 16.5708 3.9321 -6.4251 H 0 0 0 0 0 0 16.5524 0.1599 -5.9351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03819676 > 2_R_19_4_1_3 > -13.7504 > 7.16812e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC03819676-1419 $$$$ ZINC03819838 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 11.1895 -0.9565 -2.6641 C 0 0 0 0 0 0 10.5088 -2.1944 -3.2702 C 0 0 2 0 0 0 10.8379 -3.0755 -2.7178 H 0 0 0 0 0 0 10.8824 -2.3950 -4.7470 C 0 0 0 0 0 0 10.2754 -1.3696 -5.5142 O 0 0 0 0 0 0 9.0635 -2.1028 -3.1778 N 0 0 0 0 0 0 8.2427 -2.3269 -2.1453 C 0 0 0 0 0 0 8.7017 -2.7718 -0.8980 C 0 0 0 0 0 0 7.7305 -2.9651 0.0961 C 0 0 0 0 0 0 6.4327 -2.7379 -0.1498 N 0 0 0 0 0 0 6.1230 -2.3184 -1.3703 C 0 0 0 0 0 0 6.9504 -2.1078 -2.3822 N 0 0 0 0 0 0 4.4006 -2.0611 -1.7217 S 0 0 0 0 0 0 3.8457 -1.3214 -0.1620 C 0 0 0 0 0 0 2.3563 -1.0410 -0.2250 C 0 0 0 0 0 0 1.4361 -2.1080 -0.1528 C 0 0 0 0 0 0 0.0517 -1.8543 -0.2064 C 0 0 0 0 0 0 -0.4172 -0.5325 -0.3343 C 0 0 0 0 0 0 0.4987 0.5347 -0.4121 C 0 0 0 0 0 0 1.8835 0.2813 -0.3590 C 0 0 0 0 0 0 8.1101 -3.4073 1.3076 N 0 0 0 0 0 0 7.2052 -3.7085 2.7467 S 0 0 0 0 0 0 8.0405 -4.6489 3.5086 O 0 0 0 0 0 0 6.8620 -2.3880 3.2966 O 0 0 0 0 0 0 5.7242 -4.5597 2.2038 C 0 0 0 0 0 0 4.4582 -4.0030 2.4702 C 0 0 0 0 0 0 3.2965 -4.6699 2.0317 C 0 0 0 0 0 0 3.4072 -5.8897 1.3333 C 0 0 0 0 0 0 4.6765 -6.4487 1.0781 C 0 0 0 0 0 0 5.8398 -5.7842 1.5174 C 0 0 0 0 0 0 10.9378 -0.8359 -1.6105 H 0 0 0 0 0 0 12.2746 -1.0314 -2.7360 H 0 0 0 0 0 0 10.8885 -0.0449 -3.1822 H 0 0 0 0 0 0 11.9651 -2.3766 -4.8828 H 0 0 0 0 0 0 10.5304 -3.3651 -5.1027 H 0 0 0 0 0 0 10.5128 -1.4846 -6.4223 H 0 0 0 0 0 0 8.6442 -1.7216 -4.0190 H 0 0 0 0 0 0 9.7493 -2.9476 -0.7160 H 0 0 0 0 0 0 4.4102 -0.4079 0.0262 H 0 0 0 0 0 0 4.0464 -1.9992 0.6648 H 0 0 0 0 0 0 1.7941 -3.1237 -0.0656 H 0 0 0 0 0 0 -0.6500 -2.6739 -0.1542 H 0 0 0 0 0 0 -1.4789 -0.3374 -0.3778 H 0 0 0 0 0 0 0.1393 1.5483 -0.5154 H 0 0 0 0 0 0 2.5796 1.1051 -0.4239 H 0 0 0 0 0 0 9.0961 -3.5356 1.4422 H 0 0 0 0 0 0 4.3874 -3.0653 3.0023 H 0 0 0 0 0 0 2.3231 -4.2438 2.2294 H 0 0 0 0 0 0 2.5159 -6.3993 0.9950 H 0 0 0 0 0 0 4.7573 -7.3857 0.5460 H 0 0 0 0 0 0 6.8189 -6.1999 1.3312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03819838 > 2_R_6_4_1_3 > -139.674 > 8.8319e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03819838-1420 $$$$ ZINC03819902 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.0356 -3.7852 -3.5239 C 0 0 0 0 0 0 -8.9741 -3.6021 -2.3275 C 0 0 0 0 0 0 -8.9891 -2.2359 -1.9483 O 0 0 0 0 0 0 -9.7426 -1.8551 -0.9052 C 0 0 0 0 0 0 -10.4440 -2.6256 -0.2507 O 0 0 0 0 0 0 -9.5729 -0.4905 -0.7484 N 0 0 0 0 0 0 -10.1221 0.3656 0.2329 C 0 0 0 0 0 0 -9.7869 1.7263 0.0895 C 0 0 0 0 0 0 -10.2638 2.6647 1.0274 C 0 0 0 0 0 0 -11.0749 2.2106 2.0779 C 0 0 0 0 0 0 -11.3667 0.8394 2.1443 C 0 0 0 0 0 0 -10.9028 -0.0536 1.2508 N 0 0 0 0 0 0 -9.8929 4.1297 0.9126 C 0 0 0 0 0 0 -8.5355 4.2985 0.4279 N 0 0 0 0 0 0 -7.9124 5.4164 0.0043 C 0 0 0 0 0 0 -8.5067 6.6761 0.2483 C 0 0 0 0 0 0 -7.8882 7.8618 -0.1860 C 0 0 0 0 0 0 -6.6671 7.8034 -0.8774 C 0 0 0 0 0 0 -6.0626 6.5574 -1.1243 C 0 0 0 0 0 0 -6.6611 5.3522 -0.6809 C 0 0 0 0 0 0 -5.9652 4.0453 -0.9856 C 0 0 0 0 0 0 -6.6045 3.0426 -1.3109 O 0 0 0 0 0 0 -4.6347 4.0676 -0.7919 N 0 0 0 0 0 0 -3.6815 3.0355 -1.0005 C 0 0 0 0 0 0 -3.8949 1.9475 -1.8933 C 0 0 0 0 0 0 -2.9010 0.9613 -2.0793 C 0 0 0 0 0 0 -1.6984 1.0866 -1.3687 C 0 0 0 0 0 0 -1.4803 2.1452 -0.5085 C 0 0 0 0 0 0 -2.4519 3.1404 -0.3062 C 0 0 0 0 0 0 -0.2125 1.9751 0.0258 C 0 0 0 0 0 0 0.2580 0.8065 -0.5587 N 0 0 0 0 0 0 -0.6520 0.2439 -1.4285 N 0 0 0 0 0 0 1.1611 0.3836 -0.3882 H 0 0 0 0 0 0 -8.0056 -4.8291 -3.8358 H 0 0 0 0 0 0 -8.3661 -3.1905 -4.3757 H 0 0 0 0 0 0 -7.0189 -3.4811 -3.2740 H 0 0 0 0 0 0 -8.6394 -4.2149 -1.4890 H 0 0 0 0 0 0 -9.9837 -3.9247 -2.5867 H 0 0 0 0 0 0 -8.9529 -0.0754 -1.4217 H 0 0 0 0 0 0 -9.1720 2.0495 -0.7384 H 0 0 0 0 0 0 -11.4632 2.8877 2.8237 H 0 0 0 0 0 0 -11.9853 0.4477 2.9381 H 0 0 0 0 0 0 -9.9918 4.6110 1.8865 H 0 0 0 0 0 0 -10.5928 4.6160 0.2316 H 0 0 0 0 0 0 -8.1140 3.4216 0.1328 H 0 0 0 0 0 0 -9.4468 6.7517 0.7736 H 0 0 0 0 0 0 -8.3576 8.8156 0.0060 H 0 0 0 0 0 0 -6.1986 8.7138 -1.2241 H 0 0 0 0 0 0 -5.1349 6.5355 -1.6777 H 0 0 0 0 0 0 -4.2877 4.9217 -0.3874 H 0 0 0 0 0 0 -4.8129 1.8520 -2.4533 H 0 0 0 0 0 0 -3.0562 0.1315 -2.7520 H 0 0 0 0 0 0 -2.2556 3.9565 0.3730 H 0 0 0 0 0 0 0.3872 2.5315 0.7312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 32 2 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 31 32 1 0 0 0 M END > ZINC03819902 > -19.023 > 9.71363e-05 > 1 > ZINC03819902-1421 $$$$ ZINC03819914 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -13.9406 -0.9942 6.4945 C 0 0 0 0 0 0 -12.6919 -1.1454 5.8349 O 0 0 0 0 0 0 -12.3492 -2.3901 5.3486 C 0 0 0 0 0 0 -13.1671 -3.5388 5.5023 C 0 0 0 0 0 0 -12.7679 -4.7812 4.9750 C 0 0 0 0 0 0 -11.5504 -4.8937 4.2822 C 0 0 0 0 0 0 -10.7295 -3.7629 4.1247 C 0 0 0 0 0 0 -11.1151 -2.5137 4.6632 C 0 0 0 0 0 0 -10.2131 -1.2985 4.4759 C 0 0 0 0 0 0 -8.7972 -1.6333 4.5616 N 0 0 0 0 0 0 -7.8091 -0.8839 4.0609 C 0 0 0 0 0 0 -8.0163 0.1620 3.4509 O 0 0 0 0 0 0 -6.4287 -1.3863 4.2163 C 0 0 0 0 0 0 -5.2971 -0.9828 3.5133 C 0 0 0 0 0 0 -4.2103 -1.7405 4.0423 C 0 0 0 0 0 0 -4.4708 -2.5914 5.0177 C 0 0 0 0 0 0 -6.1235 -2.6265 5.4724 S 0 0 0 0 0 0 -3.2672 -3.1731 5.3450 N 0 0 0 0 0 0 -3.1019 -3.8721 6.0569 H 0 0 0 0 0 0 -2.2577 -2.6648 4.5561 N 0 0 0 0 0 0 -2.8343 -1.7663 3.7399 C 0 0 0 0 0 0 -2.2459 -0.9608 2.7442 N 0 0 0 0 0 0 -0.9603 -0.8774 2.3646 C 0 0 0 0 0 0 -0.0398 -1.5233 2.8579 O 0 0 0 0 0 0 -0.6375 0.1122 1.2334 C 0 0 0 0 0 0 -1.8793 0.7434 0.6079 C 0 0 0 0 0 0 -2.4153 1.9373 1.1391 C 0 0 0 0 0 0 -3.5786 2.5008 0.5790 C 0 0 0 0 0 0 -4.2063 1.8784 -0.5178 C 0 0 0 0 0 0 -3.6702 0.6947 -1.0577 C 0 0 0 0 0 0 -2.5097 0.1282 -0.4965 C 0 0 0 0 0 0 -4.2732 0.0961 -2.1104 F 0 0 0 0 0 0 -14.7732 -1.2435 5.8353 H 0 0 0 0 0 0 -13.9932 -1.6081 7.3945 H 0 0 0 0 0 0 -14.0623 0.0454 6.7984 H 0 0 0 0 0 0 -14.1124 -3.4952 6.0204 H 0 0 0 0 0 0 -13.4019 -5.6475 5.0964 H 0 0 0 0 0 0 -11.2494 -5.8448 3.8666 H 0 0 0 0 0 0 -9.8052 -3.8592 3.5740 H 0 0 0 0 0 0 -10.4224 -0.5361 5.2269 H 0 0 0 0 0 0 -10.4425 -0.8538 3.5057 H 0 0 0 0 0 0 -8.5595 -2.4826 5.0474 H 0 0 0 0 0 0 -5.1872 -0.2540 2.7241 H 0 0 0 0 0 0 -2.8746 -0.3604 2.2354 H 0 0 0 0 0 0 -0.0636 -0.4102 0.4670 H 0 0 0 0 0 0 0.0145 0.8917 1.6291 H 0 0 0 0 0 0 -1.9406 2.4242 1.9806 H 0 0 0 0 0 0 -3.9904 3.4126 0.9880 H 0 0 0 0 0 0 -5.0985 2.3073 -0.9505 H 0 0 0 0 0 0 -2.1129 -0.7839 -0.9192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03819914 > 28.9042 > 0.000127671 > 1 > ZINC03819914-1422 $$$$ ZINC03819914 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -12.2040 -1.9470 5.4648 C 0 0 0 0 0 0 -11.1953 -2.8400 5.0141 O 0 0 0 0 0 0 -10.8582 -3.9169 5.8107 C 0 0 0 0 0 0 -11.4880 -4.1862 7.0530 C 0 0 0 0 0 0 -11.1112 -5.3010 7.8248 C 0 0 0 0 0 0 -10.1018 -6.1649 7.3677 C 0 0 0 0 0 0 -9.4690 -5.9101 6.1383 C 0 0 0 0 0 0 -9.8345 -4.7918 5.3581 C 0 0 0 0 0 0 -9.1166 -4.5697 4.0305 C 0 0 0 0 0 0 -8.7283 -3.1840 3.8294 N 0 0 0 0 0 0 -7.7361 -2.7556 3.0442 C 0 0 0 0 0 0 -7.0025 -3.5241 2.4259 O 0 0 0 0 0 0 -7.5119 -1.2978 2.9712 C 0 0 0 0 0 0 -6.3810 -0.6503 2.4759 C 0 0 0 0 0 0 -6.6368 0.7445 2.5935 C 0 0 0 0 0 0 -7.8429 1.1232 3.1163 C 0 0 0 0 0 0 -8.8429 -0.2296 3.5421 S 0 0 0 0 0 0 -7.9897 2.4396 3.1778 N 0 0 0 0 0 0 -6.5638 3.8676 2.5516 H 0 0 0 0 0 0 -6.7891 2.8826 2.6540 N 0 0 0 0 0 0 -5.9288 1.8494 2.2802 C 0 0 0 0 0 0 -4.6935 1.9305 1.7355 N 0 0 0 0 0 0 -4.0180 3.0490 1.4261 C 0 0 0 0 0 0 -4.4680 4.1793 1.6126 O 0 0 0 0 0 0 -2.6219 2.8898 0.8042 C 0 0 0 0 0 0 -2.1404 1.4423 0.7648 C 0 0 0 0 0 0 -2.4368 0.6235 -0.3474 C 0 0 0 0 0 0 -2.0092 -0.7185 -0.3713 C 0 0 0 0 0 0 -1.2786 -1.2458 0.7116 C 0 0 0 0 0 0 -0.9723 -0.4315 1.8175 C 0 0 0 0 0 0 -1.4020 0.9091 1.8445 C 0 0 0 0 0 0 -0.2705 -0.9369 2.8577 F 0 0 0 0 0 0 -13.1633 -2.4534 5.5794 H 0 0 0 0 0 0 -11.9269 -1.4748 6.4083 H 0 0 0 0 0 0 -12.3364 -1.1546 4.7281 H 0 0 0 0 0 0 -12.2697 -3.5521 7.4413 H 0 0 0 0 0 0 -11.5996 -5.4939 8.7689 H 0 0 0 0 0 0 -9.8127 -7.0221 7.9588 H 0 0 0 0 0 0 -8.6938 -6.5807 5.7962 H 0 0 0 0 0 0 -9.7816 -4.8684 3.2195 H 0 0 0 0 0 0 -8.2380 -5.2149 3.9712 H 0 0 0 0 0 0 -9.3050 -2.5038 4.3043 H 0 0 0 0 0 0 -5.4668 -1.0564 2.0698 H 0 0 0 0 0 0 -4.2224 1.0593 1.5403 H 0 0 0 0 0 0 -1.9153 3.4976 1.3707 H 0 0 0 0 0 0 -2.6409 3.3002 -0.2061 H 0 0 0 0 0 0 -2.9946 1.0180 -1.1862 H 0 0 0 0 0 0 -2.2382 -1.3454 -1.2215 H 0 0 0 0 0 0 -0.9479 -2.2741 0.6970 H 0 0 0 0 0 0 -1.1604 1.5199 2.7028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 2 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03819914 > 26.8268 > 0.000154093 > 1 > ZINC03819914-1423 $$$$ ZINC03819945 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.6099 -0.9400 -0.8593 C 0 0 0 0 0 0 0.0587 -0.3913 0.3203 N 0 0 2 0 0 0 0.3677 1.2878 0.3984 S 0 0 0 0 0 0 1.6458 1.4367 1.1037 O 0 0 0 0 0 0 0.1765 1.8309 -0.9535 O 0 0 0 0 0 0 -0.9859 1.8902 1.4826 C 0 0 0 0 0 0 -0.8482 3.3773 1.7644 C 0 0 0 0 0 0 -0.4710 3.8276 3.0465 C 0 0 0 0 0 0 -0.3509 5.2052 3.3100 C 0 0 0 0 0 0 -0.5980 6.1542 2.2887 C 0 0 0 0 0 0 -0.9843 5.6972 1.0108 C 0 0 0 0 0 0 -1.1091 4.3200 0.7492 C 0 0 0 0 0 0 -0.5134 7.5609 2.4766 N 0 0 0 0 0 0 0.0613 8.2607 3.4711 C 0 0 0 0 0 0 0.7393 7.7666 4.3700 O 0 0 0 0 0 0 -0.1065 9.7277 3.3664 C 0 0 0 0 0 0 0.7684 10.7085 3.8115 C 0 0 0 0 0 0 2.0188 10.6673 4.4572 C 0 0 0 0 0 0 2.6688 11.8857 4.7760 C 0 0 0 0 0 0 2.0355 13.1096 4.4305 C 0 0 0 0 0 0 0.7812 13.1320 3.7805 C 0 0 0 0 0 0 0.1655 11.9083 3.4800 C 0 0 0 0 0 0 -1.0277 11.7571 2.8654 N 0 0 0 0 0 0 -2.0322 9.9621 2.4467 H 0 0 0 0 0 0 -1.1890 10.3879 2.8039 N 0 0 0 0 0 0 3.9787 11.8807 5.4560 C 0 0 0 0 0 0 4.2516 10.9616 6.4948 C 0 0 0 0 0 0 5.5004 10.9534 7.1464 C 0 0 0 0 0 0 6.4990 11.8683 6.7655 C 0 0 0 0 0 0 6.2441 12.7890 5.7326 C 0 0 0 0 0 0 4.9930 12.7930 5.0850 C 0 0 0 0 0 0 -1.5502 -0.4176 -1.0391 H 0 0 0 0 0 0 0.0236 -0.8174 -1.7393 H 0 0 0 0 0 0 -0.8170 -2.0010 -0.7202 H 0 0 0 0 0 0 0.8685 -0.9160 0.6507 H 0 0 0 0 0 0 -1.9294 1.6813 0.9839 H 0 0 0 0 0 0 -0.9490 1.3122 2.4031 H 0 0 0 0 0 0 -0.2636 3.1243 3.8402 H 0 0 0 0 0 0 -0.0667 5.5060 4.3072 H 0 0 0 0 0 0 -1.1799 6.3959 0.2106 H 0 0 0 0 0 0 -1.3915 3.9925 -0.2419 H 0 0 0 0 0 0 -0.8771 8.1218 1.7255 H 0 0 0 0 0 0 2.4759 9.7186 4.6993 H 0 0 0 0 0 0 2.5105 14.0476 4.6758 H 0 0 0 0 0 0 0.3019 14.0641 3.5225 H 0 0 0 0 0 0 3.4930 10.2570 6.8042 H 0 0 0 0 0 0 5.6899 10.2444 7.9391 H 0 0 0 0 0 0 7.4579 11.8629 7.2634 H 0 0 0 0 0 0 7.0086 13.4912 5.4338 H 0 0 0 0 0 0 4.8175 13.4992 4.2868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03819945 > 7.89283 > 8.95214e-05 > 1 > 2_R_3_1_35 > 2_R_3_1_35 > ZINC03819945-1424 $$$$ ZINC03819945 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.6099 -0.9400 -0.8593 C 0 0 0 0 0 0 0.0587 -0.3913 0.3203 N 0 0 2 0 0 0 0.3677 1.2878 0.3984 S 0 0 0 0 0 0 1.6458 1.4367 1.1037 O 0 0 0 0 0 0 0.1765 1.8309 -0.9535 O 0 0 0 0 0 0 -0.9859 1.8902 1.4826 C 0 0 0 0 0 0 -0.8482 3.3773 1.7644 C 0 0 0 0 0 0 -0.4710 3.8276 3.0465 C 0 0 0 0 0 0 -0.3509 5.2052 3.3100 C 0 0 0 0 0 0 -0.5980 6.1542 2.2887 C 0 0 0 0 0 0 -0.9843 5.6972 1.0108 C 0 0 0 0 0 0 -1.1091 4.3200 0.7492 C 0 0 0 0 0 0 -0.5134 7.5609 2.4766 N 0 0 0 0 0 0 0.0613 8.2607 3.4711 C 0 0 0 0 0 0 0.7393 7.7666 4.3700 O 0 0 0 0 0 0 -0.1065 9.7277 3.3664 C 0 0 0 0 0 0 0.7684 10.7085 3.8115 C 0 0 0 0 0 0 2.0188 10.6673 4.4572 C 0 0 0 0 0 0 2.6688 11.8857 4.7760 C 0 0 0 0 0 0 2.0355 13.1096 4.4305 C 0 0 0 0 0 0 0.7812 13.1320 3.7805 C 0 0 0 0 0 0 0.1655 11.9083 3.4800 C 0 0 0 0 0 0 -1.0277 11.7571 2.8654 N 0 0 0 0 0 0 -2.0322 9.9621 2.4467 H 0 0 0 0 0 0 -1.1890 10.3879 2.8039 N 0 0 0 0 0 0 3.9787 11.8807 5.4560 C 0 0 0 0 0 0 4.2516 10.9616 6.4948 C 0 0 0 0 0 0 5.5004 10.9534 7.1464 C 0 0 0 0 0 0 6.4990 11.8683 6.7655 C 0 0 0 0 0 0 6.2441 12.7890 5.7326 C 0 0 0 0 0 0 4.9930 12.7930 5.0850 C 0 0 0 0 0 0 -1.5502 -0.4176 -1.0391 H 0 0 0 0 0 0 0.0236 -0.8174 -1.7393 H 0 0 0 0 0 0 -0.8170 -2.0010 -0.7202 H 0 0 0 0 0 0 0.8685 -0.9160 0.6507 H 0 0 0 0 0 0 -1.9294 1.6813 0.9839 H 0 0 0 0 0 0 -0.9490 1.3122 2.4031 H 0 0 0 0 0 0 -0.2636 3.1243 3.8402 H 0 0 0 0 0 0 -0.0667 5.5060 4.3072 H 0 0 0 0 0 0 -1.1799 6.3959 0.2106 H 0 0 0 0 0 0 -1.3915 3.9925 -0.2419 H 0 0 0 0 0 0 -0.8771 8.1218 1.7255 H 0 0 0 0 0 0 2.4759 9.7186 4.6993 H 0 0 0 0 0 0 2.5105 14.0476 4.6758 H 0 0 0 0 0 0 0.3019 14.0641 3.5225 H 0 0 0 0 0 0 3.4930 10.2570 6.8042 H 0 0 0 0 0 0 5.6899 10.2444 7.9391 H 0 0 0 0 0 0 7.4579 11.8629 7.2634 H 0 0 0 0 0 0 7.0086 13.4912 5.4338 H 0 0 0 0 0 0 4.8175 13.4992 4.2868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03819945 > 7.89283 > 8.95214e-05 > 1 > 2_R_3_1_35 > 2_R_3_1_35 > ZINC03819945-1425 $$$$ ZINC03820063 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.0534 -2.6728 -0.9428 C 0 0 0 0 0 0 -9.0357 -3.8857 -1.6520 C 0 0 0 0 0 0 -7.9845 -4.7968 -1.4501 C 0 0 0 0 0 0 -6.9475 -4.5072 -0.5417 C 0 0 0 0 0 0 -6.9547 -3.2844 0.1896 C 0 0 0 0 0 0 -8.0221 -2.3759 -0.0314 C 0 0 0 0 0 0 -5.8707 -2.9425 1.1684 C 0 0 0 0 0 0 -4.8641 -3.6401 1.3345 O 0 0 0 0 0 0 -6.1111 -1.7964 1.8550 O 0 0 0 0 0 0 -5.1927 -1.3350 2.7684 C 0 0 0 0 0 0 -5.2557 -1.8538 4.0813 C 0 0 0 0 0 0 -4.3683 -1.4077 5.0755 C 0 0 0 0 0 0 -3.4156 -0.4230 4.7677 C 0 0 0 0 0 0 -3.3571 0.1175 3.4696 C 0 0 0 0 0 0 -4.2442 -0.3185 2.4505 C 0 0 0 0 0 0 -4.1613 0.2920 1.0809 C 0 0 0 0 0 0 -4.9701 0.0890 0.1739 O 0 0 0 0 0 0 -3.0923 1.0940 0.9306 O 0 0 0 0 0 0 -2.8689 1.7345 -0.3138 C 0 0 0 0 0 0 -1.6054 2.5809 -0.2979 C 0 0 0 0 0 0 -1.5759 3.8165 -0.9751 C 0 0 0 0 0 0 -0.4041 4.5984 -0.9680 C 0 0 0 0 0 0 0.7575 4.1662 -0.2976 C 0 0 0 0 0 0 0.7256 2.9160 0.3685 C 0 0 0 0 0 0 -0.4476 2.1271 0.3690 C 0 0 0 0 0 0 1.9169 2.5371 1.0170 C 0 0 0 0 0 0 3.0082 3.3114 1.0095 N 0 0 0 0 0 0 2.9098 4.4534 0.3501 C 0 0 0 0 0 0 1.8646 4.9307 -0.2966 N 0 0 0 0 0 0 4.0207 5.2347 0.3368 N 0 0 0 0 0 0 2.0445 1.3826 1.6844 N 0 0 0 0 0 0 -5.9613 -5.4451 -0.4064 O 0 0 0 0 0 0 -9.8573 -1.9676 -1.0988 H 0 0 0 0 0 0 -9.8245 -4.1180 -2.3525 H 0 0 0 0 0 0 -7.9705 -5.7279 -1.9983 H 0 0 0 0 0 0 -8.0650 -1.4303 0.4896 H 0 0 0 0 0 0 -5.9888 -2.6090 4.3259 H 0 0 0 0 0 0 -4.4206 -1.8198 6.0731 H 0 0 0 0 0 0 -2.7321 -0.0756 5.5298 H 0 0 0 0 0 0 -2.6193 0.8831 3.2761 H 0 0 0 0 0 0 -3.7254 2.3651 -0.5577 H 0 0 0 0 0 0 -2.7791 0.9869 -1.1035 H 0 0 0 0 0 0 -2.4522 4.1720 -1.4982 H 0 0 0 0 0 0 -0.3775 5.5483 -1.4796 H 0 0 0 0 0 0 -0.4685 1.1804 0.8870 H 0 0 0 0 0 0 4.7416 5.0132 1.0031 H 0 0 0 0 0 0 3.9023 6.1910 0.0476 H 0 0 0 0 0 0 1.4053 0.6258 1.5105 H 0 0 0 0 0 0 2.9767 1.1268 1.9713 H 0 0 0 0 0 0 -5.2768 -5.1633 0.1916 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03820063 > -84.1282 > 7.85879e-05 > 1 > ZINC03820063-1426 $$$$ ZINC03820063 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.3991 -0.9781 -2.2090 C 0 0 0 0 0 0 -4.3826 -1.3423 -3.1077 C 0 0 0 0 0 0 -3.1055 -1.6717 -2.6215 C 0 0 0 0 0 0 -2.8331 -1.6406 -1.2391 C 0 0 0 0 0 0 -3.8584 -1.2834 -0.3158 C 0 0 0 0 0 0 -5.1387 -0.9504 -0.8262 C 0 0 0 0 0 0 -3.6178 -1.2288 1.1619 C 0 0 0 0 0 0 -2.4835 -1.1969 1.6535 O 0 0 0 0 0 0 -4.7635 -1.1945 1.8902 O 0 0 0 0 0 0 -4.7158 -0.9703 3.2471 C 0 0 0 0 0 0 -4.6179 -2.0792 4.1157 C 0 0 0 0 0 0 -4.5613 -1.8922 5.5093 C 0 0 0 0 0 0 -4.6111 -0.5935 6.0474 C 0 0 0 0 0 0 -4.7321 0.5182 5.1918 C 0 0 0 0 0 0 -4.8054 0.3413 3.7908 C 0 0 0 0 0 0 -4.9431 1.5290 2.9082 C 0 0 0 0 0 0 -5.6188 1.5533 1.8777 O 0 0 0 0 0 0 -4.1264 2.5351 3.2844 O 0 0 0 0 0 0 -3.8418 3.5778 2.3610 C 0 0 0 0 0 0 -2.9905 3.0623 1.2050 C 0 0 0 0 0 0 -3.4144 3.2411 -0.1287 C 0 0 0 0 0 0 -2.6884 2.6543 -1.1867 C 0 0 0 0 0 0 -1.5513 1.8763 -0.9085 C 0 0 0 0 0 0 -1.1131 1.7093 0.4173 C 0 0 0 0 0 0 -1.8213 2.3197 1.4753 C 0 0 0 0 0 0 0.0203 0.9050 0.6034 C 0 0 0 0 0 0 0.6392 0.3258 -0.4276 N 0 0 0 0 0 0 0.1485 0.4954 -1.6476 C 0 0 0 0 0 0 0.7666 -0.1737 -2.6623 N 0 0 0 0 0 0 0.5497 0.6519 1.8091 N 0 0 0 0 0 0 -1.5625 -1.9689 -0.8489 O 0 0 0 0 0 0 -6.3842 -0.7276 -2.5784 H 0 0 0 0 0 0 -4.5872 -1.3790 -4.1684 H 0 0 0 0 0 0 -2.3353 -1.9671 -3.3179 H 0 0 0 0 0 0 -5.9439 -0.6607 -0.1647 H 0 0 0 0 0 0 -4.5778 -3.0809 3.7120 H 0 0 0 0 0 0 -4.4810 -2.7466 6.1667 H 0 0 0 0 0 0 -4.5681 -0.4514 7.1186 H 0 0 0 0 0 0 -4.7862 1.5090 5.6210 H 0 0 0 0 0 0 -3.2967 4.3678 2.8780 H 0 0 0 0 0 0 -4.7682 4.0196 1.9898 H 0 0 0 0 0 0 -4.3191 3.7958 -0.3392 H 0 0 0 0 0 0 -3.0497 2.7891 -2.1955 H 0 0 0 0 0 0 -1.5062 2.1809 2.4990 H 0 0 0 0 0 0 1.3964 -0.9017 -2.3612 H 0 0 0 0 0 0 0.2159 -0.3921 -3.4739 H 0 0 0 0 0 0 -0.0086 0.7516 2.6413 H 0 0 0 0 0 0 1.2871 -0.0342 1.8675 H 0 0 0 0 0 0 -1.4967 -2.0534 0.0976 H 0 0 0 0 0 0 -0.8972 1.2744 -1.9160 N 0 3 0 0 0 0 -1.2463 1.4068 -2.8633 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 2 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03820063 > -82.306 > 0.000166506 > 1 > ZINC03820063-1427 $$$$ ZINC03820064 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.2922 4.4652 -0.9239 C 0 0 0 0 0 0 -0.9647 3.7130 -1.0572 C 0 0 0 0 0 0 -0.9746 2.3882 -1.5830 C 0 0 0 0 0 0 0.2428 1.7054 -1.7797 C 0 0 0 0 0 0 1.4608 2.3098 -1.4445 C 0 0 0 0 0 0 1.5042 3.6003 -0.8952 C 0 0 0 0 0 0 0.2871 4.3122 -0.6848 C 0 0 0 0 0 0 0.4747 5.5979 -0.1022 C 0 0 0 0 0 0 1.6813 6.0918 0.1980 N 0 0 0 0 0 0 2.7156 5.3198 -0.0641 C 0 0 0 0 0 0 2.7072 4.1160 -0.5873 N 0 0 0 0 0 0 3.9376 5.8247 0.2463 N 0 0 0 0 0 0 -0.5094 6.4413 0.2298 N 0 0 0 0 0 0 -2.2833 1.6885 -1.9617 C 0 0 0 0 0 0 -2.1388 0.3035 -2.2359 O 0 0 0 0 0 0 -3.2222 -0.4155 -2.5847 C 0 0 0 0 0 0 -4.3460 0.0821 -2.6743 O 0 0 0 0 0 0 -2.9067 -1.8601 -2.8490 C 0 0 0 0 0 0 -1.6095 -2.3610 -2.5637 C 0 0 0 0 0 0 -1.2837 -3.7120 -2.7866 C 0 0 0 0 0 0 -2.2523 -4.5928 -3.2942 C 0 0 0 0 0 0 -3.5429 -4.1178 -3.5835 C 0 0 0 0 0 0 -3.8761 -2.7590 -3.3845 C 0 0 0 0 0 0 -5.1661 -2.3705 -3.6594 O 0 0 0 0 0 0 -5.5254 -2.0518 -4.9291 C 0 0 0 0 0 0 -4.7575 -2.1221 -5.8948 O 0 0 0 0 0 0 -6.9547 -1.6117 -5.0465 C 0 0 0 0 0 0 -7.7424 -1.4434 -3.8783 C 0 0 0 0 0 0 -9.0869 -1.0336 -3.9601 C 0 0 0 0 0 0 -9.6692 -0.7830 -5.2141 C 0 0 0 0 0 0 -8.9039 -0.9396 -6.3827 C 0 0 0 0 0 0 -7.5574 -1.3474 -6.3102 C 0 0 0 0 0 0 -6.8826 -1.4725 -7.4932 O 0 0 0 0 0 0 -2.2277 5.4390 -1.4105 H 0 0 0 0 0 0 -3.1399 3.9739 -1.3962 H 0 0 0 0 0 0 -2.5500 4.6030 0.1264 H 0 0 0 0 0 0 0.2591 0.7088 -2.1955 H 0 0 0 0 0 0 2.3904 1.7840 -1.5990 H 0 0 0 0 0 0 3.9887 6.8146 0.4195 H 0 0 0 0 0 0 4.7352 5.3608 -0.1547 H 0 0 0 0 0 0 -0.2527 7.2281 0.8057 H 0 0 0 0 0 0 -1.4442 6.0874 0.3359 H 0 0 0 0 0 0 -2.9918 1.8003 -1.1397 H 0 0 0 0 0 0 -2.7063 2.1878 -2.8349 H 0 0 0 0 0 0 -0.8407 -1.7186 -2.1599 H 0 0 0 0 0 0 -0.2902 -4.0737 -2.5615 H 0 0 0 0 0 0 -2.0077 -5.6321 -3.4605 H 0 0 0 0 0 0 -4.2847 -4.8017 -3.9702 H 0 0 0 0 0 0 -7.3266 -1.6190 -2.8966 H 0 0 0 0 0 0 -9.6706 -0.9096 -3.0591 H 0 0 0 0 0 0 -10.7003 -0.4682 -5.2822 H 0 0 0 0 0 0 -9.3519 -0.7438 -7.3463 H 0 0 0 0 0 0 -5.9700 -1.7094 -7.3635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC03820064 > -65.6991 > 6.37049e-05 > 1 > ZINC03820064-1428 $$$$ ZINC03820064 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.4450 4.0680 -0.1884 C 0 0 0 0 0 0 -1.1584 3.4572 -0.7549 C 0 0 0 0 0 0 -1.1873 2.1171 -1.2441 C 0 0 0 0 0 0 -0.0231 1.5487 -1.8041 C 0 0 0 0 0 0 1.1716 2.2816 -1.8744 C 0 0 0 0 0 0 1.2141 3.5920 -1.3837 C 0 0 0 0 0 0 0.0695 4.2008 -0.8160 C 0 0 0 0 0 0 0.2868 5.5256 -0.3586 C 0 0 0 0 0 0 1.4724 6.1325 -0.4730 N 0 0 0 0 0 0 2.4838 5.4890 -1.0249 C 0 0 0 0 0 0 3.6732 6.1537 -1.1164 N 0 0 0 0 0 0 -0.6331 6.3021 0.2292 N 0 0 0 0 0 0 -2.4689 1.2783 -1.1991 C 0 0 0 0 0 0 -2.2913 -0.0731 -1.5951 O 0 0 0 0 0 0 -3.3787 -0.8228 -1.8674 C 0 0 0 0 0 0 -4.5279 -0.3931 -1.7660 O 0 0 0 0 0 0 -3.0277 -2.2000 -2.3307 C 0 0 0 0 0 0 -1.8044 -2.7817 -1.9131 C 0 0 0 0 0 0 -1.4490 -4.0846 -2.3103 C 0 0 0 0 0 0 -2.3148 -4.8287 -3.1294 C 0 0 0 0 0 0 -3.5300 -4.2654 -3.5569 C 0 0 0 0 0 0 -3.8891 -2.9523 -3.1829 C 0 0 0 0 0 0 -5.0972 -2.4755 -3.6370 O 0 0 0 0 0 0 -5.1402 -1.6461 -4.7126 C 0 0 0 0 0 0 -4.1304 -1.2643 -5.3160 O 0 0 0 0 0 0 -6.5292 -1.2143 -5.0776 C 0 0 0 0 0 0 -7.6404 -1.7056 -4.3444 C 0 0 0 0 0 0 -8.9540 -1.3131 -4.6647 C 0 0 0 0 0 0 -9.1812 -0.4196 -5.7249 C 0 0 0 0 0 0 -8.0934 0.0800 -6.4618 C 0 0 0 0 0 0 -6.7758 -0.3079 -6.1493 C 0 0 0 0 0 0 -5.7742 0.2244 -6.9137 O 0 0 0 0 0 0 -2.7022 4.9819 -0.7254 H 0 0 0 0 0 0 -3.3255 3.4340 -0.2681 H 0 0 0 0 0 0 -2.3272 4.2935 0.8723 H 0 0 0 0 0 0 -0.0352 0.5394 -2.1927 H 0 0 0 0 0 0 2.0349 1.8037 -2.3139 H 0 0 0 0 0 0 3.6833 7.1329 -0.8722 H 0 0 0 0 0 0 4.4181 5.8017 -1.6934 H 0 0 0 0 0 0 -0.3970 7.2308 0.5458 H 0 0 0 0 0 0 -1.5705 5.9836 0.4128 H 0 0 0 0 0 0 -2.8682 1.2828 -0.1840 H 0 0 0 0 0 0 -3.2055 1.7575 -1.8468 H 0 0 0 0 0 0 -1.1303 -2.2423 -1.2641 H 0 0 0 0 0 0 -0.5170 -4.5199 -1.9777 H 0 0 0 0 0 0 -2.0498 -5.8328 -3.4290 H 0 0 0 0 0 0 -4.1909 -4.8446 -4.1861 H 0 0 0 0 0 0 -7.5067 -2.3926 -3.5213 H 0 0 0 0 0 0 -9.7887 -1.6987 -4.0962 H 0 0 0 0 0 0 -10.1877 -0.1169 -5.9751 H 0 0 0 0 0 0 -8.2708 0.7664 -7.2774 H 0 0 0 0 0 0 -4.9211 -0.1260 -6.6824 H 0 0 0 0 0 0 2.3857 4.2468 -1.4766 N 0 3 0 0 0 0 3.1772 3.7544 -1.8874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 53 2 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03820064 > -50.0054 > 5.21898e-05 > 1 > ZINC03820064-1429 $$$$ ZINC03820532 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.9626 9.6860 -0.1751 C 0 0 0 0 0 0 -6.7320 8.3661 -0.1245 C 0 0 0 0 0 0 -5.8815 7.3842 0.4535 O 0 0 0 0 0 0 -6.3873 6.0492 0.4760 C 0 0 1 0 0 0 -6.6409 5.7770 -0.5500 H 0 0 0 0 0 0 -5.3819 5.0326 1.0097 C 0 0 0 0 0 0 -5.5083 3.6810 0.6209 C 0 0 0 0 0 0 -4.6839 2.6935 1.1870 C 0 0 0 0 0 0 -3.7180 3.0289 2.1574 C 0 0 0 0 0 0 -3.5788 4.3809 2.5308 C 0 0 0 0 0 0 -4.4078 5.3749 1.9781 C 0 0 0 0 0 0 -4.2678 6.6439 2.4247 F 0 0 0 0 0 0 -2.8801 1.9875 2.7647 C 0 0 0 0 0 0 -1.4850 2.1193 2.8622 C 0 0 0 0 0 0 -0.7371 1.0742 3.4258 C 0 0 0 0 0 0 -1.4174 -0.0770 3.8653 C 0 0 0 0 0 0 -2.8181 -0.1164 3.7228 C 0 0 0 0 0 0 -3.5490 0.9088 3.2348 N 0 0 0 0 0 0 -0.7487 -1.1045 4.4116 N 0 0 0 0 0 0 -6.4667 3.3102 -0.2632 F 0 0 0 0 0 0 -7.6321 5.9122 1.3708 C 0 0 0 0 0 0 -7.7054 6.4958 2.4504 O 0 0 0 0 0 0 -8.5709 5.0443 0.9671 N 0 0 0 0 0 0 -9.4609 4.3236 1.8729 C 0 0 0 0 0 0 -8.6998 3.6104 2.9867 C 0 0 0 0 0 0 -8.5940 4.1884 4.2687 C 0 0 0 0 0 0 -7.7993 3.5795 5.2599 C 0 0 0 0 0 0 -7.1068 2.3793 4.9800 C 0 0 0 0 0 0 -7.2255 1.7903 3.7012 C 0 0 0 0 0 0 -8.0193 2.4050 2.7109 C 0 0 0 0 0 0 -6.2679 1.7628 6.0064 C 0 0 0 0 0 0 -6.6917 1.7013 7.2694 N 0 0 0 0 0 0 -6.5701 10.4778 -0.6135 H 0 0 0 0 0 0 -5.6703 10.0035 0.8262 H 0 0 0 0 0 0 -5.0558 9.5884 -0.7723 H 0 0 0 0 0 0 -7.0249 8.0693 -1.1326 H 0 0 0 0 0 0 -7.6421 8.4994 0.4615 H 0 0 0 0 0 0 -4.8033 1.6631 0.8836 H 0 0 0 0 0 0 -2.8462 4.6663 3.2721 H 0 0 0 0 0 0 -0.9842 3.0015 2.4896 H 0 0 0 0 0 0 0.3375 1.1551 3.5072 H 0 0 0 0 0 0 -3.3794 -0.9769 4.0572 H 0 0 0 0 0 0 -1.1842 -2.0138 4.5012 H 0 0 0 0 0 0 0.2627 -1.1345 4.3620 H 0 0 0 0 0 0 -8.4490 4.6525 0.0443 H 0 0 0 0 0 0 -10.1778 5.0260 2.3022 H 0 0 0 0 0 0 -10.0409 3.5965 1.3034 H 0 0 0 0 0 0 -9.0793 5.1346 4.4720 H 0 0 0 0 0 0 -7.7017 4.0663 6.2206 H 0 0 0 0 0 0 -6.7042 0.8719 3.4662 H 0 0 0 0 0 0 -8.0842 1.9641 1.7252 H 0 0 0 0 0 0 -4.4460 0.8714 6.3946 H 0 0 0 0 0 0 -7.6234 2.0377 7.4748 H 0 0 0 0 0 0 -6.1509 1.3026 8.0210 H 0 0 0 0 0 0 -5.0731 1.2553 5.7066 N 0 3 0 0 0 0 -4.7376 1.2927 4.7389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 55 2 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03820532 > 4_S_3_21_6_5 > -56.3702 > 0.000118042 > 1 > 4_S_3_21_6_5 > 4_S_3_21_6_5 > ZINC03820532-1430 $$$$ ZINC03820532 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -6.6632 6.9555 -1.1924 C 0 0 0 0 0 0 -6.5360 5.5293 -0.6571 C 0 0 0 0 0 0 -6.4873 5.5902 0.7603 O 0 0 0 0 0 0 -6.3806 4.3145 1.4002 C 0 0 1 0 0 0 -7.1617 3.6619 1.0074 H 0 0 0 0 0 0 -5.0080 3.6671 1.2206 C 0 0 0 0 0 0 -4.9024 2.3442 0.7421 C 0 0 0 0 0 0 -3.6391 1.7458 0.5674 C 0 0 0 0 0 0 -2.4506 2.4496 0.8678 C 0 0 0 0 0 0 -2.5667 3.7653 1.3687 C 0 0 0 0 0 0 -3.8266 4.3694 1.5461 C 0 0 0 0 0 0 -3.8840 5.6319 2.0301 F 0 0 0 0 0 0 -1.1239 1.8303 0.6836 C 0 0 0 0 0 0 -0.0692 1.9507 1.6159 C 0 0 0 0 0 0 1.1728 1.3337 1.3580 C 0 0 0 0 0 0 1.3442 0.6039 0.1606 C 0 0 0 0 0 0 0.2632 0.5154 -0.7429 C 0 0 0 0 0 0 2.5124 0.0061 -0.1160 N 0 0 0 0 0 0 -6.0095 1.6328 0.4291 F 0 0 0 0 0 0 -6.6745 4.4925 2.8974 C 0 0 0 0 0 0 -6.7455 3.5174 3.6430 O 0 0 0 0 0 0 -6.8242 5.7572 3.3126 N 0 0 0 0 0 0 -7.2280 6.2686 4.6215 C 0 0 0 0 0 0 -8.1862 5.3944 5.4249 C 0 0 0 0 0 0 -9.4496 5.0582 4.8933 C 0 0 0 0 0 0 -10.3462 4.2612 5.6336 C 0 0 0 0 0 0 -9.9879 3.7974 6.9193 C 0 0 0 0 0 0 -8.7241 4.1358 7.4537 C 0 0 0 0 0 0 -7.8280 4.9297 6.7083 C 0 0 0 0 0 0 -10.9173 2.9720 7.6885 C 0 0 0 0 0 0 -11.5551 1.9558 7.1075 N 0 0 0 0 0 0 -6.7060 6.9618 -2.2819 H 0 0 0 0 0 0 -7.5699 7.4349 -0.8225 H 0 0 0 0 0 0 -5.8132 7.5670 -0.8889 H 0 0 0 0 0 0 -5.6345 5.0640 -1.0575 H 0 0 0 0 0 0 -7.3895 4.9322 -0.9824 H 0 0 0 0 0 0 -3.6067 0.7265 0.2101 H 0 0 0 0 0 0 -1.6856 4.3408 1.6156 H 0 0 0 0 0 0 -0.2053 2.5060 2.5344 H 0 0 0 0 0 0 1.9794 1.4229 2.0740 H 0 0 0 0 0 0 0.3030 -0.0163 -1.6852 H 0 0 0 0 0 0 2.6835 -0.5199 -0.9659 H 0 0 0 0 0 0 3.3150 0.0531 0.5029 H 0 0 0 0 0 0 -6.6926 6.4308 2.5663 H 0 0 0 0 0 0 -6.3224 6.4485 5.2022 H 0 0 0 0 0 0 -7.6937 7.2444 4.4783 H 0 0 0 0 0 0 -9.7283 5.4129 3.9103 H 0 0 0 0 0 0 -11.3128 4.0243 5.2099 H 0 0 0 0 0 0 -8.4235 3.7765 8.4286 H 0 0 0 0 0 0 -6.8589 5.1742 7.1214 H 0 0 0 0 0 0 -11.7595 2.6808 9.5567 H 0 0 0 0 0 0 -11.3203 1.7314 6.1491 H 0 0 0 0 0 0 -12.2272 1.3726 7.5829 H 0 0 0 0 0 0 -11.1386 3.2267 8.9783 N 0 3 0 0 0 0 -10.7058 4.0453 9.3863 H 0 0 0 0 0 0 -0.9096 1.1221 -0.4508 N 0 3 0 0 0 0 -1.6698 1.0520 -1.1296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 17 56 2 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 54 2 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03820532 > 4_S_3_20_6_5 > 26.5266 > 6.13548e-05 > 1 > 4_S_3_20_6_5 > 4_S_3_20_6_5 > ZINC03820532-1431 $$$$ ZINC03820616 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -1.5164 2.4740 -0.2815 C 0 0 0 0 0 0 -1.4453 1.0667 0.3333 C 0 0 0 0 0 0 0.1598 -0.4253 1.5018 C 0 0 0 0 0 0 0.3128 0.2706 2.8644 C 0 0 0 0 0 0 0.4156 0.0228 -0.9237 C 0 0 0 0 0 0 1.9266 0.1112 -1.0234 C 0 0 0 0 0 0 2.5438 1.3596 -1.2567 C 0 0 0 0 0 0 3.9468 1.4528 -1.3300 C 0 0 0 0 0 0 4.7424 0.3002 -1.1744 C 0 0 0 0 0 0 6.1476 0.3912 -1.2443 C 0 0 0 0 0 0 6.9432 -0.7627 -1.0868 C 0 0 0 0 0 0 6.3273 -2.0128 -0.8733 C 0 0 0 0 0 0 4.9238 -2.1100 -0.8042 C 0 0 0 0 0 0 4.1270 -0.9559 -0.9515 C 0 0 0 0 0 0 2.7222 -1.0467 -0.8801 C 0 0 0 0 0 0 8.4544 -0.6635 -1.1722 C 0 0 0 0 0 0 8.9607 0.3823 -0.3588 O 0 0 0 0 0 0 10.2817 0.5630 -0.2882 C 0 0 0 0 0 0 11.1060 -0.1140 -0.8990 O 0 0 0 0 0 0 10.5161 1.6258 0.5665 N 0 0 0 0 0 0 11.7566 2.1921 0.9606 C 0 0 0 0 0 0 13.0074 1.5611 0.7599 C 0 0 0 0 0 0 14.1956 2.1794 1.1970 C 0 0 0 0 0 0 14.1565 3.4408 1.8354 C 0 0 0 0 0 0 12.9053 4.0557 2.0539 C 0 0 0 0 0 0 11.7169 3.4384 1.6189 C 0 0 0 0 0 0 15.4093 4.1097 2.3287 C 0 0 0 0 0 0 15.3855 4.8198 3.3331 O 0 0 0 0 0 0 16.4990 3.9250 1.5666 N 0 0 0 0 0 0 17.7452 4.3018 2.1369 O 0 0 0 0 0 0 -0.9119 3.1897 0.2777 H 0 0 0 0 0 0 -1.1901 2.4981 -1.3215 H 0 0 0 0 0 0 -2.5431 2.8441 -0.2655 H 0 0 0 0 0 0 -2.0870 0.3747 -0.2160 H 0 0 0 0 0 0 -1.8684 1.1274 1.3367 H 0 0 0 0 0 0 -0.6534 -1.1533 1.5302 H 0 0 0 0 0 0 1.0704 -1.0014 1.3331 H 0 0 0 0 0 0 0.5160 -0.4644 3.6452 H 0 0 0 0 0 0 1.1470 0.9738 2.8657 H 0 0 0 0 0 0 -0.5838 0.8112 3.1678 H 0 0 0 0 0 0 0.0736 -1.0026 -1.0782 H 0 0 0 0 0 0 0.0026 0.6047 -1.7488 H 0 0 0 0 0 0 1.9567 2.2574 -1.3919 H 0 0 0 0 0 0 4.4136 2.4112 -1.5119 H 0 0 0 0 0 0 6.6259 1.3449 -1.4172 H 0 0 0 0 0 0 6.9319 -2.9020 -0.7611 H 0 0 0 0 0 0 4.4700 -3.0768 -0.6399 H 0 0 0 0 0 0 2.2650 -2.0127 -0.7175 H 0 0 0 0 0 0 8.8995 -1.6122 -0.8677 H 0 0 0 0 0 0 8.7387 -0.4913 -2.2114 H 0 0 0 0 0 0 9.6788 2.0581 0.9194 H 0 0 0 0 0 0 13.0826 0.5933 0.2874 H 0 0 0 0 0 0 15.1317 1.6612 1.0508 H 0 0 0 0 0 0 12.8591 5.0089 2.5629 H 0 0 0 0 0 0 10.7752 3.9355 1.7993 H 0 0 0 0 0 0 16.6018 3.2429 0.8311 H 0 0 0 0 0 0 18.3502 4.3048 1.4114 H 0 0 0 0 0 0 -0.0530 0.5420 0.3889 N 0 3 0 0 0 0 0.5526 1.3263 0.5889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 58 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 58 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03820616 > 47.8637 > 0.000115031 > 1 > ZINC03820616-1432 $$$$ ZINC03820748 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.0532 -5.2804 -0.0727 C 0 0 0 0 0 0 -0.6488 -4.6524 -1.2628 C 0 0 0 0 0 0 -0.4649 -3.2586 -1.2920 C 0 0 0 0 0 0 -0.6712 -2.4778 -0.1345 C 0 0 0 0 0 0 -1.0801 -3.1080 1.0785 C 0 0 0 0 0 0 -1.2720 -4.5114 1.0856 C 0 0 0 0 0 0 -1.3433 -2.3332 2.3469 C 0 0 0 0 0 0 -1.8894 -1.2284 2.3344 O 0 0 0 0 0 0 -0.9005 -2.9066 3.4719 N 0 0 0 0 0 0 -1.0244 -2.3118 4.7929 C 0 0 0 0 0 0 -0.4310 -3.1680 5.8295 C 0 0 0 0 0 0 0.0684 -3.9026 6.6673 C 0 0 0 0 0 0 0.6739 -4.8147 7.6478 C 0 0 0 0 0 0 1.1957 -5.9708 7.0268 O 0 0 0 0 0 0 -0.4864 -1.1456 -0.2248 N 0 0 0 0 0 0 0.6400 -0.4176 -0.1767 C 0 0 0 0 0 0 1.7459 -0.7141 -1.0013 C 0 0 0 0 0 0 2.9232 0.0601 -0.9299 C 0 0 0 0 0 0 3.0220 1.1498 -0.0328 C 0 0 0 0 0 0 1.8920 1.4270 0.7834 C 0 0 0 0 0 0 0.7133 0.6624 0.7219 C 0 0 0 0 0 0 2.2869 2.5205 1.5321 N 0 0 0 0 0 0 1.7260 2.9963 2.2238 H 0 0 0 0 0 0 3.5472 2.9450 1.2614 N 0 0 0 0 0 0 4.0010 2.1379 0.3288 C 0 0 0 0 0 0 5.3217 2.1834 -0.3034 C 0 0 0 0 0 0 6.2697 3.0898 -0.0050 C 0 0 0 0 0 0 7.6006 3.1565 -0.6224 C 0 0 0 0 0 0 8.4993 4.1648 -0.2256 C 0 0 0 0 0 0 9.7698 4.2215 -0.8231 C 0 0 0 0 0 0 10.0986 3.2664 -1.7982 C 0 0 0 0 0 0 9.1397 2.2964 -2.1323 C 0 0 0 0 0 0 7.9216 2.2397 -1.5612 N 0 0 0 0 0 0 -1.2057 -6.3502 -0.0511 H 0 0 0 0 0 0 -0.4885 -5.2355 -2.1577 H 0 0 0 0 0 0 -0.1738 -2.7846 -2.2178 H 0 0 0 0 0 0 -1.6052 -5.0114 1.9834 H 0 0 0 0 0 0 -0.4182 -3.7882 3.3890 H 0 0 0 0 0 0 -0.5249 -1.3419 4.8170 H 0 0 0 0 0 0 -2.0759 -2.1501 5.0358 H 0 0 0 0 0 0 1.4658 -4.2791 8.1728 H 0 0 0 0 0 0 -0.0838 -5.0953 8.3806 H 0 0 0 0 0 0 2.0940 -6.0901 7.2989 H 0 0 0 0 0 0 -1.1923 -0.7050 0.3560 H 0 0 0 0 0 0 1.7010 -1.5391 -1.6960 H 0 0 0 0 0 0 3.7599 -0.1802 -1.5672 H 0 0 0 0 0 0 -0.1181 0.9037 1.3669 H 0 0 0 0 0 0 5.5268 1.4335 -1.0529 H 0 0 0 0 0 0 6.0506 3.8342 0.7463 H 0 0 0 0 0 0 8.2199 4.8874 0.5268 H 0 0 0 0 0 0 10.4789 4.9847 -0.5379 H 0 0 0 0 0 0 11.0637 3.2741 -2.2823 H 0 0 0 0 0 0 9.3561 1.5455 -2.8778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 M END > ZINC03820748 > -33.0936 > 9.14108e-05 > 1 > ZINC03820748-1433 $$$$ ZINC03820748 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.9605 -5.3165 -0.0730 C 0 0 0 0 0 0 -0.5269 -4.6976 -1.2576 C 0 0 0 0 0 0 -0.3596 -3.3019 -1.2988 C 0 0 0 0 0 0 -0.6124 -2.5093 -0.1587 C 0 0 0 0 0 0 -1.0540 -3.1306 1.0472 C 0 0 0 0 0 0 -1.2268 -4.5360 1.0675 C 0 0 0 0 0 0 -1.3737 -2.3428 2.2934 C 0 0 0 0 0 0 -1.9504 -1.2557 2.2426 O 0 0 0 0 0 0 -0.9449 -2.8812 3.4408 N 0 0 0 0 0 0 -1.1102 -2.2543 4.7425 C 0 0 0 0 0 0 -0.5168 -3.0661 5.8142 C 0 0 0 0 0 0 -0.0156 -3.7618 6.6836 C 0 0 0 0 0 0 0.5941 -4.6246 7.7051 C 0 0 0 0 0 0 1.1983 -5.7639 7.1292 O 0 0 0 0 0 0 -0.4334 -1.1765 -0.2554 N 0 0 0 0 0 0 0.6984 -0.4499 -0.1805 C 0 0 0 0 0 0 1.7738 -0.6789 -1.0767 C 0 0 0 0 0 0 2.9610 0.0820 -0.9906 C 0 0 0 0 0 0 3.0429 1.0690 0.0080 C 0 0 0 0 0 0 1.9981 1.3000 0.8855 C 0 0 0 0 0 0 0.8090 0.5540 0.8116 C 0 0 0 0 0 0 2.2636 2.2832 1.7732 N 0 0 0 0 0 0 4.0126 3.4332 1.9253 H 0 0 0 0 0 0 3.5368 2.6923 1.4319 N 0 0 0 0 0 0 4.0353 1.9683 0.3608 C 0 0 0 0 0 0 5.3172 2.1313 -0.2469 C 0 0 0 0 0 0 6.2884 3.0061 0.0746 C 0 0 0 0 0 0 7.5901 3.1126 -0.6014 C 0 0 0 0 0 0 8.5165 4.0821 -0.1730 C 0 0 0 0 0 0 9.7570 4.1764 -0.8270 C 0 0 0 0 0 0 10.0280 3.2970 -1.8871 C 0 0 0 0 0 0 9.0448 2.3614 -2.2469 C 0 0 0 0 0 0 7.8556 2.2694 -1.6214 N 0 0 0 0 0 0 -1.0998 -6.3878 -0.0425 H 0 0 0 0 0 0 -0.3310 -5.2895 -2.1396 H 0 0 0 0 0 0 -0.0455 -2.8370 -2.2214 H 0 0 0 0 0 0 -1.5829 -5.0277 1.9611 H 0 0 0 0 0 0 -0.4354 -3.7496 3.3899 H 0 0 0 0 0 0 -0.6355 -1.2716 4.7493 H 0 0 0 0 0 0 -2.1700 -2.1120 4.9601 H 0 0 0 0 0 0 1.3350 -4.0405 8.2524 H 0 0 0 0 0 0 -0.1791 -4.9306 8.4109 H 0 0 0 0 0 0 2.0982 -5.8153 7.4163 H 0 0 0 0 0 0 -1.1410 -0.7382 0.3290 H 0 0 0 0 0 0 1.6955 -1.4385 -1.8389 H 0 0 0 0 0 0 3.7783 -0.0927 -1.6738 H 0 0 0 0 0 0 0.0084 0.7498 1.5097 H 0 0 0 0 0 0 5.5124 1.4559 -1.0674 H 0 0 0 0 0 0 6.1227 3.6937 0.8890 H 0 0 0 0 0 0 8.2853 4.7484 0.6448 H 0 0 0 0 0 0 10.4873 4.9109 -0.5203 H 0 0 0 0 0 0 10.9684 3.3359 -2.4166 H 0 0 0 0 0 0 9.2167 1.6686 -3.0574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 25 2 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 47 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 M END > ZINC03820748 > -0.320976 > 4.79712e-05 > 1 > ZINC03820748-1434 $$$$ ZINC03820748 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.9605 -5.3165 -0.0730 C 0 0 0 0 0 0 -0.5269 -4.6976 -1.2576 C 0 0 0 0 0 0 -0.3596 -3.3019 -1.2988 C 0 0 0 0 0 0 -0.6124 -2.5093 -0.1587 C 0 0 0 0 0 0 -1.0540 -3.1306 1.0472 C 0 0 0 0 0 0 -1.2268 -4.5360 1.0675 C 0 0 0 0 0 0 -1.3737 -2.3428 2.2934 C 0 0 0 0 0 0 -1.9504 -1.2557 2.2426 O 0 0 0 0 0 0 -0.9449 -2.8812 3.4408 N 0 0 0 0 0 0 -1.1102 -2.2543 4.7425 C 0 0 0 0 0 0 -0.5168 -3.0661 5.8142 C 0 0 0 0 0 0 -0.0156 -3.7618 6.6836 C 0 0 0 0 0 0 0.5941 -4.6246 7.7051 C 0 0 0 0 0 0 1.1983 -5.7639 7.1292 O 0 0 0 0 0 0 -0.4334 -1.1765 -0.2554 N 0 0 0 0 0 0 0.6984 -0.4499 -0.1805 C 0 0 0 0 0 0 1.7738 -0.6789 -1.0767 C 0 0 0 0 0 0 2.9610 0.0820 -0.9906 C 0 0 0 0 0 0 3.0429 1.0690 0.0080 C 0 0 0 0 0 0 1.9981 1.3000 0.8855 C 0 0 0 0 0 0 0.8090 0.5540 0.8116 C 0 0 0 0 0 0 2.2636 2.2832 1.7732 N 0 0 0 0 0 0 4.0126 3.4332 1.9253 H 0 0 0 0 0 0 3.5368 2.6923 1.4319 N 0 0 0 0 0 0 4.0353 1.9683 0.3608 C 0 0 0 0 0 0 5.3172 2.1313 -0.2469 C 0 0 0 0 0 0 6.2884 3.0061 0.0746 C 0 0 0 0 0 0 7.5901 3.1126 -0.6014 C 0 0 0 0 0 0 8.5165 4.0821 -0.1730 C 0 0 0 0 0 0 9.7570 4.1764 -0.8270 C 0 0 0 0 0 0 10.0280 3.2970 -1.8871 C 0 0 0 0 0 0 9.0448 2.3614 -2.2469 C 0 0 0 0 0 0 7.8556 2.2694 -1.6214 N 0 0 0 0 0 0 -1.0998 -6.3878 -0.0425 H 0 0 0 0 0 0 -0.3310 -5.2895 -2.1396 H 0 0 0 0 0 0 -0.0455 -2.8370 -2.2214 H 0 0 0 0 0 0 -1.5829 -5.0277 1.9611 H 0 0 0 0 0 0 -0.4354 -3.7496 3.3899 H 0 0 0 0 0 0 -0.6355 -1.2716 4.7493 H 0 0 0 0 0 0 -2.1700 -2.1120 4.9601 H 0 0 0 0 0 0 1.3350 -4.0405 8.2524 H 0 0 0 0 0 0 -0.1791 -4.9306 8.4109 H 0 0 0 0 0 0 2.0982 -5.8153 7.4163 H 0 0 0 0 0 0 -1.1410 -0.7382 0.3290 H 0 0 0 0 0 0 1.6955 -1.4385 -1.8389 H 0 0 0 0 0 0 3.7783 -0.0927 -1.6738 H 0 0 0 0 0 0 0.0084 0.7498 1.5097 H 0 0 0 0 0 0 5.5124 1.4559 -1.0674 H 0 0 0 0 0 0 6.1227 3.6937 0.8890 H 0 0 0 0 0 0 8.2853 4.7484 0.6448 H 0 0 0 0 0 0 10.4873 4.9109 -0.5203 H 0 0 0 0 0 0 10.9684 3.3359 -2.4166 H 0 0 0 0 0 0 9.2167 1.6686 -3.0574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 25 2 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 47 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 M END > ZINC03820748 > -0.320976 > 4.79712e-05 > 1 > ZINC03820748-1435 $$$$ ZINC03820847 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.8576 13.9578 4.4310 C 0 0 0 0 0 0 1.6415 13.0427 4.2653 C 0 0 0 0 0 0 1.5351 12.6496 2.9074 O 0 0 0 0 0 0 0.5272 11.8488 2.5354 C 0 0 0 0 0 0 -0.3388 11.3977 3.2870 O 0 0 0 0 0 0 0.5607 11.5395 1.0351 C 0 0 0 0 0 0 -0.6029 10.6825 0.5591 C 0 0 0 0 0 0 -1.8130 11.2847 0.1712 C 0 0 0 0 0 0 -2.9094 10.5068 -0.2523 C 0 0 0 0 0 0 -2.7795 9.0928 -0.2908 C 0 0 0 0 0 0 -1.5503 8.4681 0.0783 C 0 0 0 0 0 0 -0.4759 9.2822 0.5014 C 0 0 0 0 0 0 -1.3469 7.0077 0.0431 C 0 0 0 0 0 0 -2.2812 6.1412 -0.3878 N 0 0 0 0 0 0 -3.1797 6.4996 -0.7015 H 0 0 0 0 0 0 -1.7819 4.8609 -0.2933 C 0 0 0 0 0 0 -2.2768 3.5771 -0.5837 C 0 0 0 0 0 0 -1.4497 2.4590 -0.3466 C 0 0 0 0 0 0 -0.1471 2.6409 0.1741 C 0 0 0 0 0 0 0.3362 3.9351 0.4606 C 0 0 0 0 0 0 -0.4762 5.0633 0.2297 C 0 0 0 0 0 0 -0.2147 6.4020 0.4329 N 0 0 0 0 0 0 0.7132 1.4959 0.4260 C 0 0 0 0 0 0 0.8329 0.5407 -0.5009 N 0 0 0 0 0 0 -3.8685 8.3540 -0.6848 O 0 0 0 0 0 0 -4.1494 11.1976 -0.6653 C 0 0 0 0 0 0 -4.1002 12.1404 -1.7163 C 0 0 0 0 0 0 -5.2625 12.8024 -2.1529 C 0 0 0 0 0 0 -6.4984 12.5292 -1.5421 C 0 0 0 0 0 0 -6.5662 11.5974 -0.4905 C 0 0 0 0 0 0 -5.3996 10.9441 -0.0491 C 0 0 0 0 0 0 -5.4998 10.0543 0.9789 O 0 0 0 0 0 0 -5.1900 13.6972 -3.1645 F 0 0 0 0 0 0 3.7763 13.4467 4.1427 H 0 0 0 0 0 0 2.7621 14.8524 3.8152 H 0 0 0 0 0 0 2.9639 14.2766 5.4680 H 0 0 0 0 0 0 0.7338 13.5642 4.5729 H 0 0 0 0 0 0 1.7442 12.1610 4.8998 H 0 0 0 0 0 0 1.4999 11.0368 0.8049 H 0 0 0 0 0 0 0.5643 12.4809 0.4856 H 0 0 0 0 0 0 -1.9081 12.3611 0.2111 H 0 0 0 0 0 0 0.4580 8.8253 0.7962 H 0 0 0 0 0 0 -3.2784 3.4581 -0.9741 H 0 0 0 0 0 0 -1.8321 1.4669 -0.5463 H 0 0 0 0 0 0 1.3346 4.1031 0.8320 H 0 0 0 0 0 0 1.2013 2.1603 2.2580 H 0 0 0 0 0 0 1.4001 -0.2875 -0.4015 H 0 0 0 0 0 0 0.3536 0.6904 -1.3816 H 0 0 0 0 0 0 -4.6699 8.8688 -0.6337 H 0 0 0 0 0 0 -3.1625 12.3563 -2.2068 H 0 0 0 0 0 0 -7.3896 13.0373 -1.8801 H 0 0 0 0 0 0 -7.5153 11.3916 -0.0163 H 0 0 0 0 0 0 -4.7077 9.9888 1.4973 H 0 0 0 0 0 0 1.3802 1.4255 1.5823 N 0 3 0 0 0 0 2.0133 0.6837 1.8394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 54 2 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 46 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03820847 > -12.8509 > 5.1899e-05 > 1 > ZINC03820847-1436 $$$$ ZINC03820847 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.3868 14.6950 2.8964 C 0 0 0 0 0 0 2.2031 13.7476 3.1080 C 0 0 0 0 0 0 1.8117 13.2039 1.8587 O 0 0 0 0 0 0 0.7840 12.3453 1.8121 C 0 0 0 0 0 0 0.1236 11.9711 2.7830 O 0 0 0 0 0 0 0.4969 11.8669 0.3850 C 0 0 0 0 0 0 -0.6247 10.8424 0.2957 C 0 0 0 0 0 0 -1.9660 11.2621 0.2438 C 0 0 0 0 0 0 -3.0190 10.3268 0.1886 C 0 0 0 0 0 0 -2.7114 8.9400 0.1775 C 0 0 0 0 0 0 -1.3539 8.4995 0.2018 C 0 0 0 0 0 0 -0.3270 9.4676 0.2637 C 0 0 0 0 0 0 -0.9693 7.0765 0.1701 C 0 0 0 0 0 0 0.2977 6.6440 0.2292 N 0 0 0 0 0 0 -2.8485 6.3095 0.0210 H 0 0 0 0 0 0 0.1804 5.2715 0.1657 C 0 0 0 0 0 0 1.1660 4.2624 0.1818 C 0 0 0 0 0 0 0.8004 2.8998 0.1031 C 0 0 0 0 0 0 -0.5615 2.5298 0.0078 C 0 0 0 0 0 0 -1.5646 3.5217 -0.0078 C 0 0 0 0 0 0 -1.1818 4.8735 0.0688 C 0 0 0 0 0 0 -1.8607 6.0737 0.0731 N 0 0 0 0 0 0 -0.9383 1.1252 -0.0732 C 0 0 0 0 0 0 -0.2961 0.3149 -0.9204 N 0 0 0 0 0 0 -3.7553 8.0467 0.1523 O 0 0 0 0 0 0 -4.4080 10.8284 0.1202 C 0 0 0 0 0 0 -4.7845 11.6844 -0.9388 C 0 0 0 0 0 0 -6.1028 12.1632 -1.0516 C 0 0 0 0 0 0 -7.0697 11.7907 -0.1021 C 0 0 0 0 0 0 -6.7123 10.9434 0.9623 C 0 0 0 0 0 0 -5.3898 10.4741 1.0780 C 0 0 0 0 0 0 -5.0743 9.6624 2.1270 O 0 0 0 0 0 0 -6.4401 12.9768 -2.0780 F 0 0 0 0 0 0 4.2377 14.1696 2.4625 H 0 0 0 0 0 0 3.1196 15.5137 2.2279 H 0 0 0 0 0 0 3.7095 15.1289 3.8429 H 0 0 0 0 0 0 1.3665 14.2852 3.5572 H 0 0 0 0 0 0 2.4815 12.9439 3.7915 H 0 0 0 0 0 0 1.4111 11.4426 -0.0302 H 0 0 0 0 0 0 0.2445 12.7323 -0.2276 H 0 0 0 0 0 0 -2.1926 12.3192 0.2634 H 0 0 0 0 0 0 0.7058 9.1503 0.2971 H 0 0 0 0 0 0 2.2016 4.5617 0.2626 H 0 0 0 0 0 0 1.5749 2.1460 0.1376 H 0 0 0 0 0 0 -2.6090 3.2682 -0.1057 H 0 0 0 0 0 0 -2.3299 1.3229 1.3636 H 0 0 0 0 0 0 -0.4854 -0.6700 -1.0285 H 0 0 0 0 0 0 0.4029 0.7359 -1.5222 H 0 0 0 0 0 0 -4.5642 8.4710 0.4288 H 0 0 0 0 0 0 -4.0595 11.9737 -1.6853 H 0 0 0 0 0 0 -8.0812 12.1587 -0.1918 H 0 0 0 0 0 0 -7.4539 10.6623 1.6964 H 0 0 0 0 0 0 -4.1813 9.7762 2.4283 H 0 0 0 0 0 0 -1.9305 0.6702 0.6987 N 0 3 0 0 0 0 -2.2698 -0.2798 0.6995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 54 2 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 46 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03820847 > -1.75858 > 6.17986e-05 > 1 > ZINC03820847-1437 $$$$ ZINC03820860 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.0628 1.5387 0.8084 C 0 0 0 0 0 0 1.3288 2.0442 0.4520 C 0 0 0 0 0 0 1.4839 3.4092 0.1258 C 0 0 0 0 0 0 0.3581 4.2621 0.1581 C 0 0 0 0 0 0 -0.9068 3.7574 0.5139 C 0 0 0 0 0 0 -1.0546 2.3956 0.8388 C 0 0 0 0 0 0 -2.2768 4.8044 0.5473 Cl 0 0 0 0 0 0 2.8506 3.9454 -0.2686 C 0 0 1 0 0 0 3.6097 3.3396 0.2297 H 0 0 0 0 0 0 3.0571 3.8805 -1.7914 C 0 0 0 0 0 0 4.4022 4.3072 -2.1465 N 0 0 0 0 0 0 4.6991 5.3033 -3.0666 C 0 0 0 0 0 0 4.0071 5.2555 -4.3451 C 0 0 0 0 0 0 4.2582 6.1876 -5.2706 C 0 0 0 0 0 0 5.1827 7.1938 -5.0182 N 0 0 0 0 0 0 5.3558 7.8768 -5.7399 H 0 0 0 0 0 0 5.8835 7.3091 -3.8735 C 0 0 0 0 0 0 6.7025 8.2261 -3.7861 O 0 0 0 0 0 0 5.6160 6.2977 -2.8096 C 0 0 0 0 0 0 6.3086 6.4352 -1.4880 C 0 0 0 0 0 0 7.3898 7.2180 -1.2952 N 0 0 0 0 0 0 7.7528 7.8117 -2.0344 H 0 0 0 0 0 0 7.7725 7.1224 0.0292 C 0 0 0 0 0 0 8.8022 7.7067 0.7996 C 0 0 0 0 0 0 8.8453 7.3391 2.1537 C 0 0 0 0 0 0 7.9353 6.4595 2.7082 C 0 0 0 0 0 0 6.9021 5.8675 1.9594 C 0 0 0 0 0 0 6.8175 6.2053 0.5850 C 0 0 0 0 0 0 5.9157 5.7809 -0.3788 N 0 0 0 0 0 0 8.2830 6.3378 4.0575 N 0 0 0 0 0 0 7.8017 5.7667 4.7330 H 0 0 0 0 0 0 9.3545 7.1017 4.3270 C 0 0 0 0 0 0 9.9080 7.2166 5.4128 O 0 0 0 0 0 0 9.7086 7.7152 3.1858 N 0 0 0 0 0 0 10.4821 8.3534 3.0939 H 0 0 0 0 0 0 3.0397 5.2856 0.1383 O 0 0 0 0 0 0 -0.0525 0.4942 1.0597 H 0 0 0 0 0 0 2.1807 1.3796 0.4314 H 0 0 0 0 0 0 0.4651 5.3093 -0.0864 H 0 0 0 0 0 0 -2.0264 2.0116 1.1122 H 0 0 0 0 0 0 2.9106 2.8594 -2.1455 H 0 0 0 0 0 0 2.3121 4.5007 -2.2922 H 0 0 0 0 0 0 5.0016 4.3843 -1.3236 H 0 0 0 0 0 0 3.2948 4.4705 -4.5586 H 0 0 0 0 0 0 3.7924 6.2269 -6.2450 H 0 0 0 0 0 0 9.5126 8.3963 0.3708 H 0 0 0 0 0 0 6.1909 5.1876 2.4003 H 0 0 0 0 0 0 3.9153 5.5531 -0.1301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 36 48 1 0 0 0 M END > ZINC03820860 > 8_S_36_10_3_9 > 47.4914 > 9.18464e-05 > 1 > 8_S_36_10_3_9 > 8_S_36_10_3_9 > ZINC03820860-1438 $$$$ ZINC03820860 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.0786 1.4027 -0.3699 C 0 0 0 0 0 0 1.1880 2.1355 -0.8366 C 0 0 0 0 0 0 1.5588 3.3420 -0.2036 C 0 0 0 0 0 0 0.8073 3.8072 0.8985 C 0 0 0 0 0 0 -0.3006 3.0743 1.3641 C 0 0 0 0 0 0 -0.6651 1.8717 0.7305 C 0 0 0 0 0 0 -1.2055 3.6539 2.7113 Cl 0 0 0 0 0 0 2.7533 4.1321 -0.7021 C 0 0 1 0 0 0 3.3583 3.4814 -1.3370 H 0 0 0 0 0 0 2.3109 5.3620 -1.5163 C 0 0 0 0 0 0 3.4517 6.1931 -1.8790 N 0 0 0 0 0 0 4.3287 5.9964 -2.9398 C 0 0 0 0 0 0 3.7703 5.6472 -4.2376 C 0 0 0 0 0 0 4.5860 5.4757 -5.2861 C 0 0 0 0 0 0 5.9614 5.6353 -5.1448 N 0 0 0 0 0 0 6.5407 5.5153 -5.9645 H 0 0 0 0 0 0 6.5633 5.9683 -3.9877 C 0 0 0 0 0 0 7.7831 6.1303 -3.9593 O 0 0 0 0 0 0 5.6858 6.1407 -2.8028 C 0 0 0 0 0 0 6.3356 6.3832 -1.4798 C 0 0 0 0 0 0 7.5816 6.9062 -1.2772 N 0 0 0 0 0 0 8.2003 7.1154 -2.0585 H 0 0 0 0 0 0 7.8530 7.0008 0.0854 C 0 0 0 0 0 0 8.9814 7.4650 0.7719 C 0 0 0 0 0 0 8.8665 7.3928 2.1729 C 0 0 0 0 0 0 7.7441 6.9063 2.8218 C 0 0 0 0 0 0 6.6036 6.4325 2.1469 C 0 0 0 0 0 0 6.7016 6.4983 0.7524 C 0 0 0 0 0 0 8.0144 6.9979 4.1897 N 0 0 0 0 0 0 7.3927 6.7231 4.9345 H 0 0 0 0 0 0 9.2384 7.5128 4.3839 C 0 0 0 0 0 0 9.7712 7.7200 5.4620 O 0 0 0 0 0 0 9.7686 7.7577 3.1757 N 0 0 0 0 0 0 10.6869 8.1485 3.0302 H 0 0 0 0 0 0 3.5737 4.5610 0.3762 O 0 0 0 0 0 0 -0.2058 0.4791 -0.8548 H 0 0 0 0 0 0 1.7473 1.7620 -1.6833 H 0 0 0 0 0 0 1.0711 4.7310 1.3929 H 0 0 0 0 0 0 -1.5165 1.3109 1.0895 H 0 0 0 0 0 0 1.7574 5.0479 -2.4021 H 0 0 0 0 0 0 1.6220 5.9692 -0.9268 H 0 0 0 0 0 0 3.4014 7.1234 -1.4795 H 0 0 0 0 0 0 2.7038 5.5355 -4.3797 H 0 0 0 0 0 0 4.2562 5.2233 -6.2850 H 0 0 0 0 0 0 9.8672 7.8471 0.2840 H 0 0 0 0 0 0 5.7354 6.0548 2.6681 H 0 0 0 0 0 0 3.5576 3.8453 1.0028 H 0 0 0 0 0 0 5.8070 6.1247 -0.2461 N 0 3 0 0 0 0 4.8861 5.6797 -0.1236 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 35 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 35 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03820860 > 8_S_35_10_3_9 > 56.7104 > 8.33035e-05 > 1 > 8_S_35_10_3_9 > 8_S_35_10_3_9 > ZINC03820860-1439 $$$$ ZINC03820860 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.0975 1.1235 0.4075 C 0 0 0 0 0 0 1.2130 1.9737 0.2738 C 0 0 0 0 0 0 1.0327 3.3636 0.1040 C 0 0 0 0 0 0 -0.2765 3.8935 0.0671 C 0 0 0 0 0 0 -1.3913 3.0445 0.2002 C 0 0 0 0 0 0 -1.2045 1.6595 0.3702 C 0 0 0 0 0 0 -2.9864 3.6984 0.1501 Cl 0 0 0 0 0 0 2.2437 4.2691 -0.0505 C 0 0 1 0 0 0 3.0728 3.8465 0.5205 H 0 0 0 0 0 0 2.6539 4.4449 -1.5164 C 0 0 0 0 0 0 3.8204 5.3146 -1.6087 N 0 0 0 0 0 0 4.4637 5.7519 -2.7097 C 0 0 0 0 0 0 3.8275 5.6296 -3.9598 C 0 0 0 0 0 0 4.4862 6.0911 -5.1049 C 0 0 0 0 0 0 5.7070 6.6508 -5.0683 N 0 0 0 0 0 0 7.7100 7.5359 -4.8854 H 0 0 0 0 0 0 6.3230 6.7713 -3.8812 C 0 0 0 0 0 0 7.5496 7.3607 -3.9689 O 0 0 0 0 0 0 5.7679 6.3366 -2.6373 C 0 0 0 0 0 0 6.5117 6.4949 -1.3498 C 0 0 0 0 0 0 7.6633 7.1900 -1.2218 N 0 0 0 0 0 0 8.1074 7.6260 -2.0213 H 0 0 0 0 0 0 8.0868 7.1428 0.0929 C 0 0 0 0 0 0 9.1951 7.6723 0.7913 C 0 0 0 0 0 0 9.2548 7.3839 2.1639 C 0 0 0 0 0 0 8.2896 6.6273 2.8005 C 0 0 0 0 0 0 7.1804 6.0907 2.1221 C 0 0 0 0 0 0 7.0767 6.3539 0.7324 C 0 0 0 0 0 0 6.1134 5.9594 -0.1807 N 0 0 0 0 0 0 8.6754 6.5522 4.1428 N 0 0 0 0 0 0 8.1705 6.0671 4.8666 H 0 0 0 0 0 0 9.8217 7.2269 4.3301 C 0 0 0 0 0 0 10.4242 7.3531 5.3883 O 0 0 0 0 0 0 10.1871 7.7373 3.1426 N 0 0 0 0 0 0 11.0123 8.2928 2.9870 H 0 0 0 0 0 0 2.0198 5.5816 0.4069 O 0 0 0 0 0 0 0.2390 0.0607 0.5399 H 0 0 0 0 0 0 2.2090 1.5552 0.3040 H 0 0 0 0 0 0 -0.4283 4.9558 -0.0592 H 0 0 0 0 0 0 -2.0621 1.0110 0.4730 H 0 0 0 0 0 0 2.8882 3.4763 -1.9610 H 0 0 0 0 0 0 1.8238 4.8681 -2.0845 H 0 0 0 0 0 0 4.4426 5.3372 -0.7920 H 0 0 0 0 0 0 2.8442 5.1976 -4.0636 H 0 0 0 0 0 0 4.0206 6.0120 -6.0761 H 0 0 0 0 0 0 9.9498 8.2644 0.2980 H 0 0 0 0 0 0 6.4288 5.5019 2.6226 H 0 0 0 0 0 0 2.6360 6.1157 -0.0806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 44 1 0 0 0 13 14 2 0 0 0 14 45 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 36 48 1 0 0 0 M END > ZINC03820860 > 8_S_36_10_3_9 > -0.0832236 > 8.01118e-05 > 1 > 8_S_36_10_3_9 > 8_S_36_10_3_9 > ZINC03820860-1440 $$$$ ZINC03820860 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.0786 1.4027 -0.3699 C 0 0 0 0 0 0 1.1880 2.1355 -0.8366 C 0 0 0 0 0 0 1.5588 3.3420 -0.2036 C 0 0 0 0 0 0 0.8073 3.8072 0.8985 C 0 0 0 0 0 0 -0.3006 3.0743 1.3641 C 0 0 0 0 0 0 -0.6651 1.8717 0.7305 C 0 0 0 0 0 0 -1.2055 3.6539 2.7113 Cl 0 0 0 0 0 0 2.7533 4.1321 -0.7021 C 0 0 1 0 0 0 3.3583 3.4814 -1.3370 H 0 0 0 0 0 0 2.3109 5.3620 -1.5163 C 0 0 0 0 0 0 3.4517 6.1931 -1.8790 N 0 0 0 0 0 0 4.3287 5.9964 -2.9398 C 0 0 0 0 0 0 3.7703 5.6472 -4.2376 C 0 0 0 0 0 0 4.5860 5.4757 -5.2861 C 0 0 0 0 0 0 5.9614 5.6353 -5.1448 N 0 0 0 0 0 0 6.5407 5.5153 -5.9645 H 0 0 0 0 0 0 6.5633 5.9683 -3.9877 C 0 0 0 0 0 0 7.7831 6.1303 -3.9593 O 0 0 0 0 0 0 5.6858 6.1407 -2.8028 C 0 0 0 0 0 0 6.3356 6.3832 -1.4798 C 0 0 0 0 0 0 7.5816 6.9062 -1.2772 N 0 0 0 0 0 0 8.2003 7.1154 -2.0585 H 0 0 0 0 0 0 7.8530 7.0008 0.0854 C 0 0 0 0 0 0 8.9814 7.4650 0.7719 C 0 0 0 0 0 0 8.8665 7.3928 2.1729 C 0 0 0 0 0 0 7.7441 6.9063 2.8218 C 0 0 0 0 0 0 6.6036 6.4325 2.1469 C 0 0 0 0 0 0 6.7016 6.4983 0.7524 C 0 0 0 0 0 0 8.0144 6.9979 4.1897 N 0 0 0 0 0 0 7.3927 6.7231 4.9345 H 0 0 0 0 0 0 9.2384 7.5128 4.3839 C 0 0 0 0 0 0 9.7712 7.7200 5.4620 O 0 0 0 0 0 0 9.7686 7.7577 3.1757 N 0 0 0 0 0 0 10.6869 8.1485 3.0302 H 0 0 0 0 0 0 3.5737 4.5610 0.3762 O 0 0 0 0 0 0 -0.2058 0.4791 -0.8548 H 0 0 0 0 0 0 1.7473 1.7620 -1.6833 H 0 0 0 0 0 0 1.0711 4.7310 1.3929 H 0 0 0 0 0 0 -1.5165 1.3109 1.0895 H 0 0 0 0 0 0 1.7574 5.0479 -2.4021 H 0 0 0 0 0 0 1.6220 5.9692 -0.9268 H 0 0 0 0 0 0 3.4014 7.1234 -1.4795 H 0 0 0 0 0 0 2.7038 5.5355 -4.3797 H 0 0 0 0 0 0 4.2562 5.2233 -6.2850 H 0 0 0 0 0 0 9.8672 7.8471 0.2840 H 0 0 0 0 0 0 5.7354 6.0548 2.6681 H 0 0 0 0 0 0 3.5576 3.8453 1.0028 H 0 0 0 0 0 0 5.8070 6.1247 -0.2461 N 0 3 0 0 0 0 4.8861 5.6797 -0.1236 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 35 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 48 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 35 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03820860 > 8_S_35_10_3_9 > 56.7104 > 8.33035e-05 > 1 > 8_S_35_10_3_9 > 8_S_35_10_3_9 > ZINC03820860-1441 $$$$ ZINC03820860 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.0975 1.1235 0.4075 C 0 0 0 0 0 0 1.2130 1.9737 0.2738 C 0 0 0 0 0 0 1.0327 3.3636 0.1040 C 0 0 0 0 0 0 -0.2765 3.8935 0.0671 C 0 0 0 0 0 0 -1.3913 3.0445 0.2002 C 0 0 0 0 0 0 -1.2045 1.6595 0.3702 C 0 0 0 0 0 0 -2.9864 3.6984 0.1501 Cl 0 0 0 0 0 0 2.2437 4.2691 -0.0505 C 0 0 1 0 0 0 3.0728 3.8465 0.5205 H 0 0 0 0 0 0 2.6539 4.4449 -1.5164 C 0 0 0 0 0 0 3.8204 5.3146 -1.6087 N 0 0 0 0 0 0 4.4637 5.7519 -2.7097 C 0 0 0 0 0 0 3.8275 5.6296 -3.9598 C 0 0 0 0 0 0 4.4862 6.0911 -5.1049 C 0 0 0 0 0 0 5.7070 6.6508 -5.0683 N 0 0 0 0 0 0 7.7100 7.5359 -4.8854 H 0 0 0 0 0 0 6.3230 6.7713 -3.8812 C 0 0 0 0 0 0 7.5496 7.3607 -3.9689 O 0 0 0 0 0 0 5.7679 6.3366 -2.6373 C 0 0 0 0 0 0 6.5117 6.4949 -1.3498 C 0 0 0 0 0 0 7.6633 7.1900 -1.2218 N 0 0 0 0 0 0 8.1074 7.6260 -2.0213 H 0 0 0 0 0 0 8.0868 7.1428 0.0929 C 0 0 0 0 0 0 9.1951 7.6723 0.7913 C 0 0 0 0 0 0 9.2548 7.3839 2.1639 C 0 0 0 0 0 0 8.2896 6.6273 2.8005 C 0 0 0 0 0 0 7.1804 6.0907 2.1221 C 0 0 0 0 0 0 7.0767 6.3539 0.7324 C 0 0 0 0 0 0 6.1134 5.9594 -0.1807 N 0 0 0 0 0 0 8.6754 6.5522 4.1428 N 0 0 0 0 0 0 8.1705 6.0671 4.8666 H 0 0 0 0 0 0 9.8217 7.2269 4.3301 C 0 0 0 0 0 0 10.4242 7.3531 5.3883 O 0 0 0 0 0 0 10.1871 7.7373 3.1426 N 0 0 0 0 0 0 11.0123 8.2928 2.9870 H 0 0 0 0 0 0 2.0198 5.5816 0.4069 O 0 0 0 0 0 0 0.2390 0.0607 0.5399 H 0 0 0 0 0 0 2.2090 1.5552 0.3040 H 0 0 0 0 0 0 -0.4283 4.9558 -0.0592 H 0 0 0 0 0 0 -2.0621 1.0110 0.4730 H 0 0 0 0 0 0 2.8882 3.4763 -1.9610 H 0 0 0 0 0 0 1.8238 4.8681 -2.0845 H 0 0 0 0 0 0 4.4426 5.3372 -0.7920 H 0 0 0 0 0 0 2.8442 5.1976 -4.0636 H 0 0 0 0 0 0 4.0206 6.0120 -6.0761 H 0 0 0 0 0 0 9.9498 8.2644 0.2980 H 0 0 0 0 0 0 6.4288 5.5019 2.6226 H 0 0 0 0 0 0 2.6360 6.1157 -0.0806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 44 1 0 0 0 13 14 2 0 0 0 14 45 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 36 48 1 0 0 0 M END > ZINC03820860 > 8_S_36_10_3_9 > -0.0832236 > 8.01118e-05 > 1 > 8_S_36_10_3_9 > 8_S_36_10_3_9 > ZINC03820860-1442 $$$$ ZINC03820864 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 5.8556 5.0590 2.6317 C 0 0 0 0 0 0 6.8950 5.9538 1.9811 C 0 0 0 0 0 0 7.9556 6.4980 2.7478 C 0 0 0 0 0 0 8.2579 6.3488 4.1142 C 0 0 0 0 0 0 9.3472 7.0376 4.4139 N 0 0 0 0 0 0 9.7330 7.6267 3.2314 N 0 0 0 0 0 0 10.5534 8.2168 3.2051 H 0 0 0 0 0 0 8.9118 7.3343 2.1440 C 0 0 0 0 0 0 8.8600 7.6605 0.7797 C 0 0 0 0 0 0 7.8085 7.1123 0.0212 C 0 0 0 0 0 0 6.8181 6.2581 0.5967 C 0 0 0 0 0 0 5.8990 5.8548 -0.3605 N 0 0 0 0 0 0 6.3213 6.4628 -1.4827 C 0 0 0 0 0 0 7.4344 7.2034 -1.3085 N 0 0 0 0 0 0 7.8386 7.7596 -2.0536 H 0 0 0 0 0 0 5.6317 6.3209 -2.8005 C 0 0 0 0 0 0 4.7156 5.3265 -3.0509 C 0 0 0 0 0 0 4.0224 5.2743 -4.3283 C 0 0 0 0 0 0 4.2719 6.2055 -5.2557 C 0 0 0 0 0 0 5.1961 7.2136 -5.0060 N 0 0 0 0 0 0 5.3672 7.8961 -5.7283 H 0 0 0 0 0 0 5.8983 7.3314 -3.8627 C 0 0 0 0 0 0 6.7182 8.2465 -3.7763 O 0 0 0 0 0 0 4.4277 4.3373 -2.1216 N 0 0 0 0 0 0 3.0894 3.8853 -1.7730 C 0 0 0 0 0 0 2.8520 4.0119 -0.2592 C 0 0 2 0 0 0 3.6264 3.4631 0.2799 H 0 0 0 0 0 0 1.5020 3.4370 0.1384 C 0 0 0 0 0 0 1.3987 2.0835 0.5268 C 0 0 0 0 0 0 0.1491 1.5414 0.8870 C 0 0 0 0 0 0 -1.0037 2.3502 0.8592 C 0 0 0 0 0 0 -0.9076 3.7004 0.4722 C 0 0 0 0 0 0 0.3410 4.2416 0.1125 C 0 0 0 0 0 0 -2.3209 4.6881 0.4347 Cl 0 0 0 0 0 0 2.9763 5.3767 0.0846 O 0 0 0 0 0 0 5.4763 5.5151 3.5461 H 0 0 0 0 0 0 5.0043 4.8891 1.9735 H 0 0 0 0 0 0 6.2924 4.0919 2.8795 H 0 0 0 0 0 0 7.6948 5.7617 4.8252 H 0 0 0 0 0 0 9.5994 8.3064 0.3311 H 0 0 0 0 0 0 3.3111 4.4878 -4.5396 H 0 0 0 0 0 0 3.8055 6.2424 -6.2298 H 0 0 0 0 0 0 5.0237 4.4284 -1.2980 H 0 0 0 0 0 0 2.9831 2.8449 -2.0823 H 0 0 0 0 0 0 2.3343 4.4570 -2.3147 H 0 0 0 0 0 0 2.2783 1.4559 0.5510 H 0 0 0 0 0 0 0.0735 0.5059 1.1858 H 0 0 0 0 0 0 -1.9631 1.9382 1.1353 H 0 0 0 0 0 0 0.4086 5.2798 -0.1797 H 0 0 0 0 0 0 3.8473 5.6658 -0.1752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 35 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 49 1 0 0 0 35 50 1 0 0 0 M END > ZINC03820864 > 26_S_35_25_28_27 > 41.1737 > 0.000117978 > 1 > 26_S_35_25_28_27 > 26_S_35_25_28_27 > ZINC03820864-1443 $$$$ ZINC03820864 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 6.3516 4.7809 2.7288 C 0 0 0 0 0 0 7.0990 5.9241 2.0686 C 0 0 0 0 0 0 7.9889 6.7395 2.8067 C 0 0 0 0 0 0 8.3501 6.7002 4.1669 C 0 0 0 0 0 0 9.2219 7.6602 4.4302 N 0 0 0 0 0 0 9.4138 8.3059 3.2293 N 0 0 0 0 0 0 10.0521 9.0879 3.1711 H 0 0 0 0 0 0 8.6744 7.7881 2.1663 C 0 0 0 0 0 0 8.5090 8.0694 0.7984 C 0 0 0 0 0 0 7.6222 7.2725 0.0393 C 0 0 0 0 0 0 6.9289 6.2063 0.6954 C 0 0 0 0 0 0 6.1599 5.6498 -0.3128 N 0 0 0 0 0 0 6.4177 6.3373 -1.4444 C 0 0 0 0 0 0 7.2748 7.3511 -1.2993 N 0 0 0 0 0 0 5.4754 4.9040 -0.2358 H 0 0 0 0 0 0 5.7444 6.0525 -2.7239 C 0 0 0 0 0 0 4.3771 6.0028 -2.8048 C 0 0 0 0 0 0 3.7430 5.6632 -4.0702 C 0 0 0 0 0 0 4.5041 5.3743 -5.1335 C 0 0 0 0 0 0 5.8918 5.3840 -5.0295 N 0 0 0 0 0 0 6.4416 5.1393 -5.8384 H 0 0 0 0 0 0 6.5672 5.6793 -3.9016 C 0 0 0 0 0 0 7.7925 5.5884 -3.9189 O 0 0 0 0 0 0 3.5749 6.2778 -1.7014 N 0 0 0 0 0 0 2.3624 5.5651 -1.3305 C 0 0 0 0 0 0 2.7117 4.2135 -0.6788 C 0 0 2 0 0 0 3.2822 3.6199 -1.3959 H 0 0 0 0 0 0 1.4737 3.4298 -0.2806 C 0 0 0 0 0 0 1.1797 2.2010 -0.9107 C 0 0 0 0 0 0 0.0332 1.4700 -0.5418 C 0 0 0 0 0 0 -0.8250 1.9634 0.4599 C 0 0 0 0 0 0 -0.5364 3.1869 1.0927 C 0 0 0 0 0 0 0.6091 3.9180 0.7248 C 0 0 0 0 0 0 -1.5852 3.7945 2.3186 Cl 0 0 0 0 0 0 3.5553 4.4506 0.4330 O 0 0 0 0 0 0 5.5508 5.1677 3.3589 H 0 0 0 0 0 0 5.9123 4.1115 1.9892 H 0 0 0 0 0 0 7.0256 4.1899 3.3492 H 0 0 0 0 0 0 7.9784 5.9981 4.8989 H 0 0 0 0 0 0 9.0440 8.8796 0.3277 H 0 0 0 0 0 0 2.6682 5.6725 -4.1789 H 0 0 0 0 0 0 4.1225 5.1301 -6.1144 H 0 0 0 0 0 0 4.0597 6.6656 -0.8998 H 0 0 0 0 0 0 1.7270 5.4093 -2.2023 H 0 0 0 0 0 0 1.7904 6.1892 -0.6432 H 0 0 0 0 0 0 1.8337 1.8097 -1.6776 H 0 0 0 0 0 0 -0.1877 0.5289 -1.0249 H 0 0 0 0 0 0 -1.7043 1.4043 0.7453 H 0 0 0 0 0 0 0.8121 4.8557 1.2201 H 0 0 0 0 0 0 3.0306 4.8365 1.1187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 35 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 49 1 0 0 0 35 50 1 0 0 0 M END > ZINC03820864 > 26_S_35_25_28_27 > 56.4141 > 6.05934e-05 > 1 > 26_S_35_25_28_27 > 26_S_35_25_28_27 > ZINC03820864-1444 $$$$ ZINC03820982 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.2678 0.6081 -2.4384 C 0 0 0 0 0 0 -4.3417 -0.7209 -3.1724 C 0 0 0 0 0 0 -5.6096 -1.2942 -3.4225 C 0 0 0 0 0 0 -5.7260 -2.5082 -4.1269 C 0 0 0 0 0 0 -4.5295 -3.1378 -4.5796 C 0 0 0 0 0 0 -3.2630 -2.5833 -4.3313 C 0 0 0 0 0 0 -3.1595 -1.3706 -3.6179 C 0 0 0 0 0 0 -1.8282 -0.8123 -3.3495 C 0 0 0 0 0 0 -1.0731 -0.2096 -4.3785 C 0 0 0 0 0 0 0.1872 0.3620 -4.1076 C 0 0 0 0 0 0 0.7015 0.3411 -2.7961 C 0 0 0 0 0 0 -0.0477 -0.2688 -1.7711 C 0 0 0 0 0 0 -1.2946 -0.8587 -2.0465 C 0 0 0 0 0 0 0.5542 -0.2686 -0.0869 S 0 0 0 0 0 0 0.4701 -1.6435 0.4336 O 0 0 0 0 0 0 1.8168 0.4800 -0.0052 O 0 0 0 0 0 0 -0.6343 0.6568 0.8499 C 0 0 0 0 0 0 -0.9536 0.1686 2.1519 C 0 0 0 0 0 0 -1.8626 0.9570 2.8093 C 0 0 0 0 0 0 -2.3359 2.3245 1.8243 S 0 0 0 0 0 0 -1.2846 1.8219 0.5221 C 0 0 0 0 0 0 -1.1783 2.7795 -0.9550 S 0 0 0 0 0 0 -2.5306 3.9893 -0.9450 C 0 0 0 0 0 0 -2.4035 0.7717 4.1324 C 0 0 0 0 0 0 -2.6365 1.8281 4.9224 N 0 0 0 0 0 0 -4.9761 -4.2776 -5.2271 N 0 0 0 0 0 0 -6.3160 -4.2666 -5.1310 C 0 0 0 0 0 0 -6.8484 -3.2385 -4.4766 N 0 0 0 0 0 0 -4.4399 -4.9885 -5.6989 H 0 0 0 0 0 0 -3.6178 1.3047 -2.9700 H 0 0 0 0 0 0 -5.2505 1.0730 -2.3568 H 0 0 0 0 0 0 -3.8725 0.4686 -1.4328 H 0 0 0 0 0 0 -6.5182 -0.8134 -3.0965 H 0 0 0 0 0 0 -2.3714 -3.0807 -4.6809 H 0 0 0 0 0 0 -1.4730 -0.1738 -5.3825 H 0 0 0 0 0 0 0.7516 0.8280 -4.9031 H 0 0 0 0 0 0 1.6578 0.7930 -2.5723 H 0 0 0 0 0 0 -1.8548 -1.3273 -1.2516 H 0 0 0 0 0 0 -0.4915 -0.7247 2.5482 H 0 0 0 0 0 0 -3.4967 3.4892 -0.8744 H 0 0 0 0 0 0 -2.4267 4.6822 -0.1100 H 0 0 0 0 0 0 -2.5151 4.5687 -1.8688 H 0 0 0 0 0 0 -3.0277 -0.6750 5.4952 H 0 0 0 0 0 0 -2.4072 2.7518 4.5720 H 0 0 0 0 0 0 -3.0108 1.7686 5.8586 H 0 0 0 0 0 0 -6.9330 -5.0463 -5.5580 H 0 0 0 0 0 0 -2.6643 -0.4655 4.5762 N 0 3 0 0 0 0 -2.4984 -1.2508 3.9562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 47 2 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 46 1 0 0 0 27 28 2 0 0 0 43 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03820982 > 8.69424 > 0.000107793 > 1 > ZINC03820982-1445 $$$$ ZINC03821014 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.4082 10.0525 1.4789 C 0 0 0 0 0 0 -0.3941 9.0690 1.6343 O 0 0 0 0 0 0 -0.4604 7.9322 0.8602 C 0 0 0 0 0 0 0.6811 7.1059 0.8484 C 0 0 0 0 0 0 0.7028 5.9137 0.0997 C 0 0 0 0 0 0 -0.4260 5.5601 -0.6670 C 0 0 0 0 0 0 -1.5913 6.3484 -0.6452 C 0 0 0 0 0 0 -1.6033 7.5416 0.1181 C 0 0 0 0 0 0 -2.6758 5.8670 -1.3421 O 0 0 0 0 0 0 -3.6986 6.7932 -1.6901 C 0 0 0 0 0 0 1.7912 5.1210 0.1332 N 0 0 0 0 0 0 2.0461 3.7771 0.3040 C 0 0 0 0 0 0 3.3240 3.2404 0.2662 C 0 0 0 0 0 0 3.4211 1.8263 0.4538 C 0 0 0 0 0 0 4.4470 0.9660 0.4667 N 0 0 0 0 0 0 3.9123 -0.2949 0.6960 C 0 0 0 0 0 0 2.5527 -0.2240 0.8193 C 0 0 0 0 0 0 2.2156 1.1135 0.6660 N 0 0 0 0 0 0 1.0220 1.7621 0.6883 C 0 0 0 0 0 0 0.9055 3.0394 0.5308 N 0 0 0 0 0 0 -0.1069 1.0575 0.9109 N 0 0 0 0 0 0 -1.4820 1.3575 0.5244 C 0 0 2 0 0 0 -1.4574 1.8130 -0.4682 H 0 0 0 0 0 0 -2.1859 2.3190 1.5102 C 0 0 0 0 0 0 -1.9164 4.2044 0.7329 H 0 0 0 0 0 0 -1.7078 4.1409 2.3761 H 0 0 0 0 0 0 -2.2715 0.0667 0.4188 C 0 0 0 0 0 0 -2.2940 -0.8551 1.4909 C 0 0 0 0 0 0 -3.0312 -2.0499 1.3824 C 0 0 0 0 0 0 -3.7476 -2.3310 0.2039 C 0 0 0 0 0 0 -3.7266 -1.4179 -0.8670 C 0 0 0 0 0 0 -2.9907 -0.2219 -0.7608 C 0 0 0 0 0 0 4.5659 4.0912 0.0802 C 0 0 0 0 0 0 4.5330 5.3084 0.2337 O 0 0 0 0 0 0 5.6965 3.5047 -0.2986 N 0 0 0 0 0 0 -1.5143 10.3588 0.4371 H 0 0 0 0 0 0 -2.3692 9.6962 1.8512 H 0 0 0 0 0 0 -1.1411 10.9380 2.0558 H 0 0 0 0 0 0 1.5444 7.4018 1.4292 H 0 0 0 0 0 0 -0.4049 4.6670 -1.2757 H 0 0 0 0 0 0 -2.4916 8.1527 0.1444 H 0 0 0 0 0 0 -4.2817 7.0905 -0.8178 H 0 0 0 0 0 0 -3.2891 7.6843 -2.1690 H 0 0 0 0 0 0 -4.3833 6.3261 -2.3983 H 0 0 0 0 0 0 2.6703 5.6478 0.1397 H 0 0 0 0 0 0 4.5581 -1.1636 0.7517 H 0 0 0 0 0 0 1.8154 -0.9919 0.9939 H 0 0 0 0 0 0 0.0736 0.0627 0.9687 H 0 0 0 0 0 0 -3.2418 2.4249 1.2542 H 0 0 0 0 0 0 -2.1479 1.9105 2.5214 H 0 0 0 0 0 0 -1.7517 -0.6571 2.4046 H 0 0 0 0 0 0 -3.0497 -2.7554 2.2018 H 0 0 0 0 0 0 -4.3123 -3.2495 0.1199 H 0 0 0 0 0 0 -4.2750 -1.6398 -1.7723 H 0 0 0 0 0 0 -2.9828 0.4628 -1.5972 H 0 0 0 0 0 0 5.7613 2.4932 -0.3521 H 0 0 0 0 0 0 6.5147 4.0801 -0.4351 H 0 0 0 0 0 0 -1.5706 3.6534 1.5055 N 0 3 0 0 0 0 -0.5694 3.5144 1.3317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 58 1 0 0 0 25 58 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03821014 > 22_S_21_24_27_23 > -50.7257 > 6.41779e-05 > 1 > 22_S_21_24_27_23 > 22_S_21_24_27_23 > ZINC03821014-1446 $$$$ ZINC03821014 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.5969 10.3360 1.1932 C 0 0 0 0 0 0 0.3892 9.3149 1.1101 O 0 0 0 0 0 0 0.0240 8.0874 0.6056 C 0 0 0 0 0 0 1.0688 7.1711 0.3687 C 0 0 0 0 0 0 0.8006 5.8838 -0.1361 C 0 0 0 0 0 0 -0.5302 5.5341 -0.4438 C 0 0 0 0 0 0 -1.5962 6.4057 -0.1640 C 0 0 0 0 0 0 -1.3149 7.6936 0.3534 C 0 0 0 0 0 0 -2.8632 5.9056 -0.3674 O 0 0 0 0 0 0 -3.9162 6.8531 -0.5238 C 0 0 0 0 0 0 1.8024 4.9914 -0.2935 N 0 0 0 0 0 0 1.9763 3.6723 0.0926 C 0 0 0 0 0 0 3.1984 3.0243 0.0331 C 0 0 0 0 0 0 3.1227 1.6786 0.3657 C 0 0 0 0 0 0 3.5058 -0.4734 0.7565 C 0 0 0 0 0 0 2.1725 -0.2663 1.0476 C 0 0 0 0 0 0 2.0120 1.0875 0.7831 N 0 0 0 0 0 0 0.8465 1.8103 0.8772 C 0 0 0 0 0 0 0.8212 3.0635 0.5508 N 0 0 0 0 0 0 -0.3034 1.2532 1.3044 N 0 0 0 0 0 0 -1.5668 1.3369 0.5776 C 0 0 2 0 0 0 -1.3772 1.8044 -0.3918 H 0 0 0 0 0 0 -2.6262 2.1785 1.3245 C 0 0 0 0 0 0 -2.0819 -0.0609 0.3018 C 0 0 0 0 0 0 -2.2969 -0.9710 1.3631 C 0 0 0 0 0 0 -2.7613 -2.2730 1.0953 C 0 0 0 0 0 0 -3.0098 -2.6735 -0.2307 C 0 0 0 0 0 0 -2.7954 -1.7724 -1.2901 C 0 0 0 0 0 0 -2.3322 -0.4692 -1.0260 C 0 0 0 0 0 0 4.4975 3.6213 -0.4482 C 0 0 0 0 0 0 5.2540 2.9411 -1.1262 O 0 0 0 0 0 0 4.8597 4.8409 -0.0491 N 0 0 0 0 0 0 -1.0671 10.5202 0.2261 H 0 0 0 0 0 0 -1.3645 10.0907 1.9280 H 0 0 0 0 0 0 -0.1254 11.2663 1.5108 H 0 0 0 0 0 0 2.0790 7.4813 0.5967 H 0 0 0 0 0 0 -0.7490 4.5758 -0.8899 H 0 0 0 0 0 0 -2.1227 8.3758 0.5696 H 0 0 0 0 0 0 -4.1640 7.3358 0.4224 H 0 0 0 0 0 0 -3.6638 7.6189 -1.2595 H 0 0 0 0 0 0 -4.8139 6.3448 -0.8768 H 0 0 0 0 0 0 2.6431 5.4170 -0.6674 H 0 0 0 0 0 0 4.1123 -1.3780 0.7891 H 0 0 0 0 0 0 1.4068 -0.9645 1.3719 H 0 0 0 0 0 0 -0.1638 0.3064 1.6290 H 0 0 0 0 0 0 -3.5576 2.2136 0.7554 H 0 0 0 0 0 0 -2.8662 1.7155 2.2834 H 0 0 0 0 0 0 -2.7394 3.9956 2.2731 H 0 0 0 0 0 0 -1.2022 3.5116 1.8886 H 0 0 0 0 0 0 -2.1226 -0.6863 2.3910 H 0 0 0 0 0 0 -2.9366 -2.9696 1.9043 H 0 0 0 0 0 0 -3.3713 -3.6724 -0.4362 H 0 0 0 0 0 0 -2.9919 -2.0856 -2.3069 H 0 0 0 0 0 0 -2.1752 0.2032 -1.8579 H 0 0 0 0 0 0 4.3749 5.3936 0.6420 H 0 0 0 0 0 0 5.7598 5.1705 -0.3858 H 0 0 0 0 0 0 -2.1612 3.5541 1.5726 N 0 3 0 0 0 0 -2.2088 4.1066 0.7249 H 0 0 0 0 0 0 4.0693 0.7357 0.3403 N 0 3 0 0 0 0 5.0193 0.8892 0.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 17 1 0 0 0 14 59 2 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 15 59 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 57 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 48 57 1 0 0 0 49 57 1 0 0 0 57 58 1 0 0 0 59 60 1 0 0 0 M CHG 2 57 1 59 1 M END > ZINC03821014 > 21_S_20_23_24_22 > 43.7578 > 8.86529e-05 > 1 > 21_S_20_23_24_22 > 21_S_20_23_24_22 > ZINC03821014-1447 $$$$ ZINC03821226 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.8869 -10.9490 3.7371 C 0 0 0 0 0 0 -0.9358 -9.5421 3.7861 C 0 0 0 0 0 0 -0.9671 -8.7777 2.5984 C 0 0 0 0 0 0 -0.9486 -9.4593 1.3624 C 0 0 0 0 0 0 -0.9003 -10.8666 1.3164 C 0 0 0 0 0 0 -0.8687 -11.6325 2.5020 C 0 0 0 0 0 0 -0.8183 -13.1062 2.4508 C 0 0 0 0 0 0 0.0145 -13.8345 3.3306 C 0 0 0 0 0 0 0.0667 -15.2415 3.2833 C 0 0 0 0 0 0 -0.7199 -15.9418 2.3494 C 0 0 0 0 0 0 -1.5543 -15.2323 1.4683 C 0 0 0 0 0 0 -1.6016 -13.8258 1.5200 C 0 0 0 0 0 0 -0.6814 -17.3026 2.2899 O 0 0 0 0 0 0 -1.0204 -7.3074 2.6442 C 0 0 0 0 0 0 -1.1006 -6.3616 1.5780 C 0 0 0 0 0 0 -1.1224 -5.1736 2.1892 C 0 0 0 0 0 0 -1.0640 -5.3253 3.5441 N 0 0 0 0 0 0 -1.0771 -4.6145 4.2616 H 0 0 0 0 0 0 -0.9963 -6.6539 3.8226 N 0 0 0 0 0 0 -1.2037 -4.0873 1.2621 C 0 0 0 0 0 0 -1.2462 -2.6943 1.4309 C 0 0 0 0 0 0 -1.3287 -1.8931 0.2649 C 0 0 0 0 0 0 -1.3693 -2.4980 -1.0199 C 0 0 0 0 0 0 -1.3220 -3.9032 -1.1653 C 0 0 0 0 0 0 -1.2362 -4.6908 -0.0052 C 0 0 0 0 0 0 -1.1742 -6.2285 0.0781 C 0 0 0 0 0 0 -1.3578 -0.3846 0.3830 C 0 0 0 0 0 0 0.1353 1.6120 0.2755 C 0 0 0 0 0 0 1.4670 2.0135 -0.3705 C 0 0 0 0 0 0 1.5821 1.2542 -1.5624 O 0 0 0 0 0 0 -0.8745 -11.5060 4.6626 H 0 0 0 0 0 0 -0.9529 -9.0491 4.7475 H 0 0 0 0 0 0 -0.9690 -8.9104 0.4351 H 0 0 0 0 0 0 -0.8781 -11.3624 0.3569 H 0 0 0 0 0 0 0.6304 -13.3104 4.0465 H 0 0 0 0 0 0 0.7147 -15.7701 3.9665 H 0 0 0 0 0 0 -2.1614 -15.7681 0.7532 H 0 0 0 0 0 0 -2.2566 -13.2994 0.8420 H 0 0 0 0 0 0 -0.1046 -17.6985 2.9244 H 0 0 0 0 0 0 -1.2236 -2.2694 2.4241 H 0 0 0 0 0 0 -1.4432 -1.8924 -1.9131 H 0 0 0 0 0 0 -1.3559 -4.3649 -2.1427 H 0 0 0 0 0 0 -2.0696 -6.6829 -0.3472 H 0 0 0 0 0 0 -0.2905 -6.6158 -0.4296 H 0 0 0 0 0 0 -1.7533 -0.0939 1.3580 H 0 0 0 0 0 0 -2.0285 0.0286 -0.3731 H 0 0 0 0 0 0 -0.6814 2.0741 -0.2829 H 0 0 0 0 0 0 0.0656 1.9673 1.3050 H 0 0 0 0 0 0 1.4884 3.0832 -0.5906 H 0 0 0 0 0 0 2.3135 1.7977 0.2849 H 0 0 0 0 0 0 2.3055 1.5950 -2.0826 H 0 0 0 0 0 0 0.0057 0.1441 0.2056 N 0 3 0 0 0 0 0.3397 -0.0713 -0.7307 H 0 0 0 0 0 0 0.6402 -0.2973 0.8529 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03821226 > 47.4408 > 8.37083e-05 > 1 > ZINC03821226-1448 $$$$ ZINC03821226 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.1492 -10.8534 3.5450 C 0 0 0 0 0 0 -0.1716 -9.4450 3.5343 C 0 0 0 0 0 0 -0.8430 -8.7422 2.5097 C 0 0 0 0 0 0 -1.4863 -9.4849 1.4977 C 0 0 0 0 0 0 -1.4627 -10.8932 1.5104 C 0 0 0 0 0 0 -0.7949 -11.5987 2.5347 C 0 0 0 0 0 0 -0.7721 -13.0737 2.5501 C 0 0 0 0 0 0 -0.9497 -13.7874 3.7570 C 0 0 0 0 0 0 -0.9282 -15.1952 3.7751 C 0 0 0 0 0 0 -0.7271 -15.9121 2.5829 C 0 0 0 0 0 0 -0.5485 -15.2177 1.3717 C 0 0 0 0 0 0 -0.5721 -13.8092 1.3595 C 0 0 0 0 0 0 -0.7072 -17.2742 2.6132 O 0 0 0 0 0 0 -0.8786 -7.2816 2.4879 C 0 0 0 0 0 0 -1.1086 -6.3787 1.4904 C 0 0 0 0 0 0 -1.0086 -5.1400 2.1183 C 0 0 0 0 0 0 -0.7371 -5.1589 3.4055 N 0 0 0 0 0 0 -0.4912 -6.8804 4.5451 H 0 0 0 0 0 0 -0.6668 -6.5029 3.6232 N 0 0 0 0 0 0 -1.2158 -4.0823 1.1728 C 0 0 0 0 0 0 -1.2181 -2.6904 1.3299 C 0 0 0 0 0 0 -1.4506 -1.9000 0.1799 C 0 0 0 0 0 0 -1.6777 -2.5164 -1.0797 C 0 0 0 0 0 0 -1.6782 -3.9250 -1.2111 C 0 0 0 0 0 0 -1.4425 -4.7057 -0.0657 C 0 0 0 0 0 0 -1.4029 -6.2421 0.0195 C 0 0 0 0 0 0 -1.4278 -0.3938 0.2999 C 0 0 0 0 0 0 0.1679 1.5211 0.3679 C 0 0 0 0 0 0 1.5662 1.8778 -0.1500 C 0 0 0 0 0 0 1.7325 1.1850 -1.3755 O 0 0 0 0 0 0 0.3810 -11.3667 4.3344 H 0 0 0 0 0 0 0.3464 -8.9136 4.3180 H 0 0 0 0 0 0 -2.0151 -8.9761 0.7063 H 0 0 0 0 0 0 -1.9759 -11.4364 0.7300 H 0 0 0 0 0 0 -1.1149 -13.2561 4.6825 H 0 0 0 0 0 0 -1.0683 -15.7267 4.7053 H 0 0 0 0 0 0 -0.3905 -15.7529 0.4471 H 0 0 0 0 0 0 -0.4242 -13.2911 0.4236 H 0 0 0 0 0 0 -0.5678 -17.6779 1.7707 H 0 0 0 0 0 0 -1.0491 -2.2682 2.3108 H 0 0 0 0 0 0 -1.8615 -1.9175 -1.9611 H 0 0 0 0 0 0 -1.8581 -4.3938 -2.1689 H 0 0 0 0 0 0 -2.3630 -6.6721 -0.2669 H 0 0 0 0 0 0 -0.6158 -6.6517 -0.6140 H 0 0 0 0 0 0 -1.8715 -0.0967 1.2521 H 0 0 0 0 0 0 -2.0283 0.0563 -0.4928 H 0 0 0 0 0 0 -0.5777 2.0520 -0.2276 H 0 0 0 0 0 0 0.0348 1.8314 1.4058 H 0 0 0 0 0 0 1.6644 2.9552 -0.3000 H 0 0 0 0 0 0 2.3449 1.5731 0.5525 H 0 0 0 0 0 0 2.5168 1.5055 -1.8132 H 0 0 0 0 0 0 -0.0325 0.0678 0.2169 N 0 3 0 0 0 0 0.3439 -0.1333 -0.7055 H 0 0 0 0 0 0 0.5329 -0.4370 0.8822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03821226 > 35.7164 > 7.43897e-05 > 1 > ZINC03821226-1449 $$$$ ZINC03821226 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.1492 -10.8534 3.5450 C 0 0 0 0 0 0 -0.1716 -9.4450 3.5343 C 0 0 0 0 0 0 -0.8430 -8.7422 2.5097 C 0 0 0 0 0 0 -1.4863 -9.4849 1.4977 C 0 0 0 0 0 0 -1.4627 -10.8932 1.5104 C 0 0 0 0 0 0 -0.7949 -11.5987 2.5347 C 0 0 0 0 0 0 -0.7721 -13.0737 2.5501 C 0 0 0 0 0 0 -0.9497 -13.7874 3.7570 C 0 0 0 0 0 0 -0.9282 -15.1952 3.7751 C 0 0 0 0 0 0 -0.7271 -15.9121 2.5829 C 0 0 0 0 0 0 -0.5485 -15.2177 1.3717 C 0 0 0 0 0 0 -0.5721 -13.8092 1.3595 C 0 0 0 0 0 0 -0.7072 -17.2742 2.6132 O 0 0 0 0 0 0 -0.8786 -7.2816 2.4879 C 0 0 0 0 0 0 -1.1086 -6.3787 1.4904 C 0 0 0 0 0 0 -1.0086 -5.1400 2.1183 C 0 0 0 0 0 0 -0.7371 -5.1589 3.4055 N 0 0 0 0 0 0 -0.4912 -6.8804 4.5451 H 0 0 0 0 0 0 -0.6668 -6.5029 3.6232 N 0 0 0 0 0 0 -1.2158 -4.0823 1.1728 C 0 0 0 0 0 0 -1.2181 -2.6904 1.3299 C 0 0 0 0 0 0 -1.4506 -1.9000 0.1799 C 0 0 0 0 0 0 -1.6777 -2.5164 -1.0797 C 0 0 0 0 0 0 -1.6782 -3.9250 -1.2111 C 0 0 0 0 0 0 -1.4425 -4.7057 -0.0657 C 0 0 0 0 0 0 -1.4029 -6.2421 0.0195 C 0 0 0 0 0 0 -1.4278 -0.3938 0.2999 C 0 0 0 0 0 0 0.1679 1.5211 0.3679 C 0 0 0 0 0 0 1.5662 1.8778 -0.1500 C 0 0 0 0 0 0 1.7325 1.1850 -1.3755 O 0 0 0 0 0 0 0.3810 -11.3667 4.3344 H 0 0 0 0 0 0 0.3464 -8.9136 4.3180 H 0 0 0 0 0 0 -2.0151 -8.9761 0.7063 H 0 0 0 0 0 0 -1.9759 -11.4364 0.7300 H 0 0 0 0 0 0 -1.1149 -13.2561 4.6825 H 0 0 0 0 0 0 -1.0683 -15.7267 4.7053 H 0 0 0 0 0 0 -0.3905 -15.7529 0.4471 H 0 0 0 0 0 0 -0.4242 -13.2911 0.4236 H 0 0 0 0 0 0 -0.5678 -17.6779 1.7707 H 0 0 0 0 0 0 -1.0491 -2.2682 2.3108 H 0 0 0 0 0 0 -1.8615 -1.9175 -1.9611 H 0 0 0 0 0 0 -1.8581 -4.3938 -2.1689 H 0 0 0 0 0 0 -2.3630 -6.6721 -0.2669 H 0 0 0 0 0 0 -0.6158 -6.6517 -0.6140 H 0 0 0 0 0 0 -1.8715 -0.0967 1.2521 H 0 0 0 0 0 0 -2.0283 0.0563 -0.4928 H 0 0 0 0 0 0 -0.5777 2.0520 -0.2276 H 0 0 0 0 0 0 0.0348 1.8314 1.4058 H 0 0 0 0 0 0 1.6644 2.9552 -0.3000 H 0 0 0 0 0 0 2.3449 1.5731 0.5525 H 0 0 0 0 0 0 2.5168 1.5055 -1.8132 H 0 0 0 0 0 0 -0.0325 0.0678 0.2169 N 0 3 0 0 0 0 0.3439 -0.1333 -0.7055 H 0 0 0 0 0 0 0.5329 -0.4370 0.8822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03821226 > 35.7164 > 7.43897e-05 > 1 > ZINC03821226-1450 $$$$ ZINC03821227 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 7.0434 2.5339 0.1934 C 0 0 0 0 0 0 7.1423 1.1130 0.2100 O 0 0 0 0 0 0 5.9727 0.3844 0.1259 C 0 0 0 0 0 0 4.6787 0.9644 0.2258 C 0 0 0 0 0 0 3.5684 0.1104 0.1575 C 0 0 0 0 0 0 3.6958 -1.2777 -0.0007 C 0 0 0 0 0 0 4.9668 -1.8648 -0.1022 C 0 0 0 0 0 0 6.1051 -1.0233 -0.0424 C 0 0 0 0 0 0 7.4901 -1.6302 -0.1620 C 0 0 0 0 0 0 9.6368 -1.8722 1.0859 C 0 0 0 0 0 0 10.1404 -1.8968 2.5338 C 0 0 0 0 0 0 9.1106 -2.4828 3.3119 O 0 0 0 0 0 0 2.3279 -1.9881 -0.0443 C 0 0 0 0 0 0 1.4485 -0.7754 0.1192 C 0 0 0 0 0 0 2.1607 0.3502 0.2247 C 0 0 0 0 0 0 1.3408 1.4311 0.3679 N 0 0 0 0 0 0 1.5921 2.4054 0.4648 H 0 0 0 0 0 0 0.0532 0.9943 0.3565 N 0 0 0 0 0 0 0.0903 -0.3438 0.2041 C 0 0 0 0 0 0 -1.1536 -1.1291 0.1484 C 0 0 0 0 0 0 -1.1132 -2.5355 0.0341 C 0 0 0 0 0 0 -2.3028 -3.2882 -0.0217 C 0 0 0 0 0 0 -3.5653 -2.6588 0.0355 C 0 0 0 0 0 0 -3.6036 -1.2523 0.1500 C 0 0 0 0 0 0 -2.4158 -0.4971 0.2053 C 0 0 0 0 0 0 -4.8095 -3.4498 -0.0226 C 0 0 0 0 0 0 -5.9059 -3.1394 0.8138 C 0 0 0 0 0 0 -7.0946 -3.8937 0.7627 C 0 0 0 0 0 0 -7.2018 -4.9745 -0.1325 C 0 0 0 0 0 0 -6.1209 -5.2953 -0.9719 C 0 0 0 0 0 0 -4.9351 -4.5379 -0.9159 C 0 0 0 0 0 0 -8.3441 -5.7149 -0.1946 O 0 0 0 0 0 0 6.5423 2.9103 1.0864 H 0 0 0 0 0 0 8.0433 2.9674 0.1723 H 0 0 0 0 0 0 6.5143 2.8893 -0.6924 H 0 0 0 0 0 0 4.5162 2.0234 0.3571 H 0 0 0 0 0 0 5.0544 -2.9345 -0.2324 H 0 0 0 0 0 0 7.4248 -2.7003 -0.3663 H 0 0 0 0 0 0 8.0053 -1.1688 -1.0065 H 0 0 0 0 0 0 9.6726 -2.8847 0.6788 H 0 0 0 0 0 0 10.2684 -1.2453 0.4539 H 0 0 0 0 0 0 11.0628 -2.4760 2.6166 H 0 0 0 0 0 0 10.3517 -0.8909 2.9026 H 0 0 0 0 0 0 9.4465 -2.6750 4.1835 H 0 0 0 0 0 0 2.2262 -2.7015 0.7738 H 0 0 0 0 0 0 2.1768 -2.4977 -0.9964 H 0 0 0 0 0 0 -0.1690 -3.0530 -0.0094 H 0 0 0 0 0 0 -2.2433 -4.3640 -0.0997 H 0 0 0 0 0 0 -4.5534 -0.7388 0.1856 H 0 0 0 0 0 0 -2.4791 0.5785 0.2892 H 0 0 0 0 0 0 -5.8351 -2.3184 1.5120 H 0 0 0 0 0 0 -7.9142 -3.6340 1.4161 H 0 0 0 0 0 0 -6.2028 -6.1221 -1.6624 H 0 0 0 0 0 0 -4.1199 -4.7930 -1.5764 H 0 0 0 0 0 0 -9.0244 -5.4205 0.3907 H 0 0 0 0 0 0 8.2421 -1.3950 1.0816 N 0 3 0 0 0 0 7.8086 -1.8816 1.8608 H 0 0 0 0 0 0 8.2080 -0.4049 1.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03821227 > 41.4727 > 6.12721e-05 > 1 > ZINC03821227-1451 $$$$ ZINC03821227 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 7.0388 2.4675 0.0371 C 0 0 0 0 0 0 7.1463 1.0504 0.1371 O 0 0 0 0 0 0 5.9798 0.3140 0.0777 C 0 0 0 0 0 0 4.6857 0.8961 0.1180 C 0 0 0 0 0 0 3.5782 0.0396 0.0816 C 0 0 0 0 0 0 3.7000 -1.3572 0.0082 C 0 0 0 0 0 0 4.9745 -1.9464 -0.0311 C 0 0 0 0 0 0 6.1124 -1.1016 0.0011 C 0 0 0 0 0 0 7.4990 -1.7111 -0.0448 C 0 0 0 0 0 0 9.6332 -1.7962 1.2443 C 0 0 0 0 0 0 10.1216 -1.6806 2.6928 C 0 0 0 0 0 0 9.1077 -2.2409 3.5094 O 0 0 0 0 0 0 2.3400 -2.0782 -0.0246 C 0 0 0 0 0 0 1.4438 -0.8713 0.0499 C 0 0 0 0 0 0 2.1714 0.3149 0.1089 C 0 0 0 0 0 0 1.4679 1.4236 0.1823 N 0 0 0 0 0 0 -0.6068 1.5255 0.1912 H 0 0 0 0 0 0 0.2023 0.9189 0.1676 N 0 0 0 0 0 0 0.1397 -0.4702 0.0935 C 0 0 0 0 0 0 -1.1217 -1.2069 0.0665 C 0 0 0 0 0 0 -1.1722 -2.5110 -0.4683 C 0 0 0 0 0 0 -2.3830 -3.2297 -0.5038 C 0 0 0 0 0 0 -3.5766 -2.6665 -0.0029 C 0 0 0 0 0 0 -3.5231 -1.3622 0.5350 C 0 0 0 0 0 0 -2.3137 -0.6406 0.5691 C 0 0 0 0 0 0 -4.8440 -3.4206 -0.0414 C 0 0 0 0 0 0 -5.7347 -3.4000 1.0563 C 0 0 0 0 0 0 -6.9448 -4.1205 1.0229 C 0 0 0 0 0 0 -7.2812 -4.8747 -0.1168 C 0 0 0 0 0 0 -6.4068 -4.9045 -1.2169 C 0 0 0 0 0 0 -5.1983 -4.1828 -1.1776 C 0 0 0 0 0 0 -8.4473 -5.5779 -0.1663 O 0 0 0 0 0 0 6.5186 2.8908 0.8977 H 0 0 0 0 0 0 8.0360 2.9069 0.0090 H 0 0 0 0 0 0 6.5232 2.7676 -0.8767 H 0 0 0 0 0 0 4.5085 1.9600 0.1806 H 0 0 0 0 0 0 5.0661 -3.0217 -0.0934 H 0 0 0 0 0 0 7.4421 -2.7953 -0.1553 H 0 0 0 0 0 0 8.0251 -1.3203 -0.9178 H 0 0 0 0 0 0 9.7020 -2.8382 0.9257 H 0 0 0 0 0 0 10.2531 -1.2070 0.5663 H 0 0 0 0 0 0 11.0649 -2.2136 2.8305 H 0 0 0 0 0 0 10.2893 -0.6397 2.9778 H 0 0 0 0 0 0 9.4378 -2.3363 4.3987 H 0 0 0 0 0 0 2.2261 -2.7465 0.8293 H 0 0 0 0 0 0 2.2198 -2.6426 -0.9495 H 0 0 0 0 0 0 -0.2785 -2.9683 -0.8642 H 0 0 0 0 0 0 -2.3915 -4.2289 -0.9150 H 0 0 0 0 0 0 -4.4222 -0.9025 0.9195 H 0 0 0 0 0 0 -2.3138 0.3508 0.9962 H 0 0 0 0 0 0 -5.4870 -2.8337 1.9419 H 0 0 0 0 0 0 -7.6041 -4.0882 1.8776 H 0 0 0 0 0 0 -6.6651 -5.4802 -2.0940 H 0 0 0 0 0 0 -4.5455 -4.2108 -2.0374 H 0 0 0 0 0 0 -8.9827 -5.4933 0.6073 H 0 0 0 0 0 0 8.2262 -1.3617 1.1863 N 0 3 0 0 0 0 7.7899 -1.7924 1.9956 H 0 0 0 0 0 0 8.1612 -0.3589 1.3026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03821227 > 29.5205 > 0.000101597 > 1 > ZINC03821227-1452 $$$$ ZINC03821227 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 7.0388 2.4675 0.0371 C 0 0 0 0 0 0 7.1463 1.0504 0.1371 O 0 0 0 0 0 0 5.9798 0.3140 0.0777 C 0 0 0 0 0 0 4.6857 0.8961 0.1180 C 0 0 0 0 0 0 3.5782 0.0396 0.0816 C 0 0 0 0 0 0 3.7000 -1.3572 0.0082 C 0 0 0 0 0 0 4.9745 -1.9464 -0.0311 C 0 0 0 0 0 0 6.1124 -1.1016 0.0011 C 0 0 0 0 0 0 7.4990 -1.7111 -0.0448 C 0 0 0 0 0 0 9.6332 -1.7962 1.2443 C 0 0 0 0 0 0 10.1216 -1.6806 2.6928 C 0 0 0 0 0 0 9.1077 -2.2409 3.5094 O 0 0 0 0 0 0 2.3400 -2.0782 -0.0246 C 0 0 0 0 0 0 1.4438 -0.8713 0.0499 C 0 0 0 0 0 0 2.1714 0.3149 0.1089 C 0 0 0 0 0 0 1.4679 1.4236 0.1823 N 0 0 0 0 0 0 -0.6068 1.5255 0.1912 H 0 0 0 0 0 0 0.2023 0.9189 0.1676 N 0 0 0 0 0 0 0.1397 -0.4702 0.0935 C 0 0 0 0 0 0 -1.1217 -1.2069 0.0665 C 0 0 0 0 0 0 -1.1722 -2.5110 -0.4683 C 0 0 0 0 0 0 -2.3830 -3.2297 -0.5038 C 0 0 0 0 0 0 -3.5766 -2.6665 -0.0029 C 0 0 0 0 0 0 -3.5231 -1.3622 0.5350 C 0 0 0 0 0 0 -2.3137 -0.6406 0.5691 C 0 0 0 0 0 0 -4.8440 -3.4206 -0.0414 C 0 0 0 0 0 0 -5.7347 -3.4000 1.0563 C 0 0 0 0 0 0 -6.9448 -4.1205 1.0229 C 0 0 0 0 0 0 -7.2812 -4.8747 -0.1168 C 0 0 0 0 0 0 -6.4068 -4.9045 -1.2169 C 0 0 0 0 0 0 -5.1983 -4.1828 -1.1776 C 0 0 0 0 0 0 -8.4473 -5.5779 -0.1663 O 0 0 0 0 0 0 6.5186 2.8908 0.8977 H 0 0 0 0 0 0 8.0360 2.9069 0.0090 H 0 0 0 0 0 0 6.5232 2.7676 -0.8767 H 0 0 0 0 0 0 4.5085 1.9600 0.1806 H 0 0 0 0 0 0 5.0661 -3.0217 -0.0934 H 0 0 0 0 0 0 7.4421 -2.7953 -0.1553 H 0 0 0 0 0 0 8.0251 -1.3203 -0.9178 H 0 0 0 0 0 0 9.7020 -2.8382 0.9257 H 0 0 0 0 0 0 10.2531 -1.2070 0.5663 H 0 0 0 0 0 0 11.0649 -2.2136 2.8305 H 0 0 0 0 0 0 10.2893 -0.6397 2.9778 H 0 0 0 0 0 0 9.4378 -2.3363 4.3987 H 0 0 0 0 0 0 2.2261 -2.7465 0.8293 H 0 0 0 0 0 0 2.2198 -2.6426 -0.9495 H 0 0 0 0 0 0 -0.2785 -2.9683 -0.8642 H 0 0 0 0 0 0 -2.3915 -4.2289 -0.9150 H 0 0 0 0 0 0 -4.4222 -0.9025 0.9195 H 0 0 0 0 0 0 -2.3138 0.3508 0.9962 H 0 0 0 0 0 0 -5.4870 -2.8337 1.9419 H 0 0 0 0 0 0 -7.6041 -4.0882 1.8776 H 0 0 0 0 0 0 -6.6651 -5.4802 -2.0940 H 0 0 0 0 0 0 -4.5455 -4.2108 -2.0374 H 0 0 0 0 0 0 -8.9827 -5.4933 0.6073 H 0 0 0 0 0 0 8.2262 -1.3617 1.1863 N 0 3 0 0 0 0 7.7899 -1.7924 1.9956 H 0 0 0 0 0 0 8.1612 -0.3589 1.3026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03821227 > 29.5205 > 0.000101597 > 1 > ZINC03821227-1453 $$$$ ZINC03821339 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.9260 1.4746 4.9892 C 0 0 0 0 0 0 2.0993 0.2116 4.3916 C 0 0 0 0 0 0 2.9811 0.0608 3.3042 C 0 0 0 0 0 0 3.6902 1.1759 2.8078 C 0 0 0 0 0 0 3.5188 2.4387 3.4131 C 0 0 0 0 0 0 2.6375 2.5874 4.5013 C 0 0 0 0 0 0 4.6184 1.0264 1.6116 C 0 0 0 0 0 0 4.0243 1.5864 0.3038 C 0 0 1 0 0 0 3.9832 2.6720 0.4047 H 0 0 0 0 0 0 4.9318 1.3121 -0.8684 C 0 0 0 0 0 0 4.8676 0.2211 -1.6414 N 0 0 0 0 0 0 4.1032 -0.4384 -1.6314 H 0 0 0 0 0 0 5.9109 0.2702 -2.5520 C 0 0 0 0 0 0 6.6014 1.4197 -2.2494 C 0 0 0 0 0 0 5.9865 2.0611 -1.1737 N 0 0 0 0 0 0 2.6188 1.1757 0.1606 N 0 0 0 0 0 0 1.8246 0.9877 -0.9023 C 0 0 0 0 0 0 2.1936 1.1370 -2.0618 O 0 0 0 0 0 0 0.3742 0.5542 -0.6113 C 0 0 2 0 0 0 0.3188 -0.4984 -0.8911 H 0 0 0 0 0 0 -0.6451 1.3448 -1.4659 C 0 0 0 0 0 0 -2.0704 0.7616 -1.4522 C 0 0 0 0 0 0 -3.0200 1.5226 -2.3949 C 0 0 0 0 0 0 -4.3807 0.9796 -2.3504 N 0 0 0 0 0 0 -4.8098 -0.0440 -3.1305 C 0 0 0 0 0 0 -4.1752 -0.6785 -3.9723 O 0 0 0 0 0 0 -6.2304 -0.2776 -2.7720 C 0 0 0 0 0 0 -7.1524 -1.2131 -3.2700 C 0 0 0 0 0 0 -8.4551 -1.1859 -2.7149 C 0 0 0 0 0 0 -8.7957 -0.2491 -1.7020 C 0 0 0 0 0 0 -7.8410 0.6806 -1.2224 C 0 0 0 0 0 0 -6.5592 0.6266 -1.7944 C 0 0 0 0 0 0 -5.3507 1.4432 -1.5228 C 0 0 0 0 0 0 -5.2785 2.3541 -0.6986 O 0 0 0 0 0 0 -0.1172 0.6686 1.1442 S 0 0 0 0 0 0 1.2489 1.5892 5.8236 H 0 0 0 0 0 0 1.5531 -0.6419 4.7669 H 0 0 0 0 0 0 3.1025 -0.9135 2.8525 H 0 0 0 0 0 0 4.0593 3.2993 3.0442 H 0 0 0 0 0 0 2.5072 3.5559 4.9626 H 0 0 0 0 0 0 4.8599 -0.0291 1.4799 H 0 0 0 0 0 0 5.5661 1.5231 1.8262 H 0 0 0 0 0 0 6.0645 -0.4748 -3.3192 H 0 0 0 0 0 0 7.4821 1.8348 -2.7189 H 0 0 0 0 0 0 2.1565 1.0211 1.0481 H 0 0 0 0 0 0 -0.6687 2.3853 -1.1389 H 0 0 0 0 0 0 -0.3045 1.3701 -2.5027 H 0 0 0 0 0 0 -2.0319 -0.2894 -1.7432 H 0 0 0 0 0 0 -2.4743 0.7877 -0.4392 H 0 0 0 0 0 0 -3.0385 2.5814 -2.1291 H 0 0 0 0 0 0 -2.6436 1.4791 -3.4190 H 0 0 0 0 0 0 -6.8737 -1.9180 -4.0411 H 0 0 0 0 0 0 -9.1994 -1.8865 -3.0661 H 0 0 0 0 0 0 -9.7960 -0.2461 -1.2923 H 0 0 0 0 0 0 -8.0806 1.4009 -0.4524 H 0 0 0 0 0 0 -0.0924 2.0038 1.2081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 35 56 1 0 0 0 M END > ZINC03821339 > 8_S_16_10_7_9 > 19_S_35_17_21_20 > 15.0645 > 0.000112359 > 1 > 8_S_16_10_7_9 > 19_S_35_17_21_20 > 8_S_16_10_7_9 > 19_S_35_17_21_20 > ZINC03821339-1454 $$$$ ZINC03821339 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.4555 0.6411 5.2841 C 0 0 0 0 0 0 2.1764 -0.3264 4.3003 C 0 0 0 0 0 0 2.8608 -0.2986 3.0703 C 0 0 0 0 0 0 3.8255 0.7011 2.8180 C 0 0 0 0 0 0 4.1072 1.6656 3.8094 C 0 0 0 0 0 0 3.4218 1.6351 5.0392 C 0 0 0 0 0 0 4.5496 0.7446 1.4831 C 0 0 0 0 0 0 3.9838 1.8149 0.5242 C 0 0 1 0 0 0 4.1838 2.7965 0.9564 H 0 0 0 0 0 0 4.6897 1.8058 -0.8144 C 0 0 0 0 0 0 4.5217 0.9397 -1.8191 N 0 0 0 0 0 0 3.7852 0.2238 -1.7897 H 0 0 0 0 0 0 5.3609 1.2301 -2.8638 C 0 0 0 0 0 0 6.0862 2.3276 -2.4747 C 0 0 0 0 0 0 2.5216 1.7174 0.4143 N 0 0 0 0 0 0 1.7436 0.8657 -0.2707 C 0 0 0 0 0 0 2.2120 -0.0329 -0.9707 O 0 0 0 0 0 0 0.2204 1.0363 -0.1175 C 0 0 2 0 0 0 -0.1115 0.2134 0.5175 H 0 0 0 0 0 0 -0.5094 0.9433 -1.4777 C 0 0 0 0 0 0 -2.0322 0.7468 -1.3617 C 0 0 0 0 0 0 -2.7049 0.5884 -2.7374 C 0 0 0 0 0 0 -4.1536 0.4011 -2.6171 N 0 0 0 0 0 0 -4.7499 -0.8119 -2.5015 C 0 0 0 0 0 0 -4.2129 -1.9184 -2.4640 O 0 0 0 0 0 0 -6.2081 -0.5558 -2.4106 C 0 0 0 0 0 0 -7.2828 -1.4509 -2.2799 C 0 0 0 0 0 0 -8.5806 -0.8874 -2.2171 C 0 0 0 0 0 0 -8.7681 0.5196 -2.2842 C 0 0 0 0 0 0 -7.6620 1.3941 -2.4155 C 0 0 0 0 0 0 -6.3892 0.8028 -2.4755 C 0 0 0 0 0 0 -5.0475 1.4214 -2.6081 C 0 0 0 0 0 0 -4.8188 2.6282 -2.6806 O 0 0 0 0 0 0 -0.2686 2.5911 0.7043 S 0 0 0 0 0 0 1.9325 0.6165 6.2300 H 0 0 0 0 0 0 1.4390 -1.0928 4.4940 H 0 0 0 0 0 0 2.6362 -1.0496 2.3259 H 0 0 0 0 0 0 4.8496 2.4323 3.6422 H 0 0 0 0 0 0 3.6384 2.3714 5.8007 H 0 0 0 0 0 0 4.4872 -0.2421 1.0209 H 0 0 0 0 0 0 5.6103 0.9220 1.6666 H 0 0 0 0 0 0 5.3750 0.6545 -3.7840 H 0 0 0 0 0 0 6.8575 2.8861 -2.9933 H 0 0 0 0 0 0 1.9887 2.3664 0.9839 H 0 0 0 0 0 0 -0.2984 1.8350 -2.0699 H 0 0 0 0 0 0 -0.1102 0.1043 -2.0505 H 0 0 0 0 0 0 -2.2377 -0.1358 -0.7533 H 0 0 0 0 0 0 -2.4813 1.5940 -0.8419 H 0 0 0 0 0 0 -2.5018 1.4650 -3.3559 H 0 0 0 0 0 0 -2.2719 -0.2599 -3.2714 H 0 0 0 0 0 0 -7.1214 -2.5190 -2.2307 H 0 0 0 0 0 0 -9.4400 -1.5357 -2.1173 H 0 0 0 0 0 0 -9.7682 0.9271 -2.2348 H 0 0 0 0 0 0 -7.7859 2.4670 -2.4684 H 0 0 0 0 0 0 -1.5754 2.3157 0.7724 H 0 0 0 0 0 0 5.6502 2.6525 -1.2132 N 0 3 0 0 0 0 6.0025 3.4287 -0.6625 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 56 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 32 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03821339 > 8_S_15_10_7_9 > 18_S_34_16_20_19 > 42.9471 > 8.75631e-05 > 1 > 8_S_15_10_7_9 > 18_S_34_16_20_19 > 8_S_15_10_7_9 > 18_S_34_16_20_19 > ZINC03821339-1455 $$$$ ZINC03822272 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.3726 -0.7903 3.9102 C 0 0 0 0 0 0 2.4716 0.0059 3.2565 C 0 0 0 0 0 0 2.3855 0.3821 1.9465 N 0 0 0 0 0 0 3.4793 1.1155 1.2581 C 0 0 0 0 0 0 2.9490 2.2743 0.3953 C 0 0 0 0 0 0 1.8782 1.7902 -0.5891 C 0 0 0 0 0 0 0.7387 1.1459 0.2133 C 0 0 0 0 0 0 1.2491 -0.0200 1.0765 C 0 0 0 0 0 0 1.3944 2.8867 -1.4149 N 0 0 0 0 0 0 0.7878 2.8106 -2.6151 C 0 0 0 0 0 0 0.4871 1.5674 -3.2205 C 0 0 0 0 0 0 -0.1337 1.5125 -4.4842 C 0 0 0 0 0 0 -0.4614 2.6962 -5.1708 C 0 0 0 0 0 0 -0.1582 3.9461 -4.5519 C 0 0 0 0 0 0 0.4580 4.0075 -3.2855 C 0 0 0 0 0 0 -0.5956 4.9071 -5.4623 N 0 0 0 0 0 0 -1.0766 4.1959 -6.5048 C 0 0 0 0 0 0 -1.0503 2.8729 -6.4056 N 0 0 0 0 0 0 -0.5018 6.3547 -5.3353 C 0 0 0 0 0 0 -1.5601 7.0982 -6.1517 C 0 0 0 0 0 0 -1.1424 7.7731 -7.3147 C 0 0 0 0 0 0 -2.0679 8.4635 -8.1137 C 0 0 0 0 0 0 -3.4372 8.4949 -7.7708 C 0 0 0 0 0 0 -3.8786 7.8361 -6.5828 C 0 0 0 0 0 0 -2.9322 7.1277 -5.7803 C 0 0 0 0 0 0 -3.3747 6.4566 -4.6137 C 0 0 0 0 0 0 -4.7238 6.4924 -4.2251 C 0 0 0 0 0 0 -5.6523 7.2084 -4.9941 C 0 0 0 0 0 0 -5.2343 7.8754 -6.1582 C 0 0 0 0 0 0 -4.3307 9.2049 -8.6896 C 0 0 0 0 0 0 -4.0741 10.4684 -9.0244 N 0 0 0 0 0 0 1.2069 -1.7293 3.3793 H 0 0 0 0 0 0 1.6179 -1.0393 4.9436 H 0 0 0 0 0 0 0.4410 -0.2222 3.9224 H 0 0 0 0 0 0 3.5776 0.0258 4.9968 H 0 0 0 0 0 0 4.0217 0.4070 0.6303 H 0 0 0 0 0 0 4.2029 1.5184 1.9632 H 0 0 0 0 0 0 3.7799 2.7173 -0.1567 H 0 0 0 0 0 0 2.5526 3.0616 1.0388 H 0 0 0 0 0 0 2.3320 1.0444 -1.2448 H 0 0 0 0 0 0 0.2512 1.8897 0.8456 H 0 0 0 0 0 0 -0.0341 0.7771 -0.4625 H 0 0 0 0 0 0 1.5851 -0.8339 0.4326 H 0 0 0 0 0 0 0.4090 -0.4099 1.6469 H 0 0 0 0 0 0 1.6136 3.8167 -1.0845 H 0 0 0 0 0 0 0.7290 0.6337 -2.7367 H 0 0 0 0 0 0 -0.3568 0.5634 -4.9472 H 0 0 0 0 0 0 0.6786 4.9683 -2.8501 H 0 0 0 0 0 0 -1.4769 4.6688 -7.3908 H 0 0 0 0 0 0 -0.5825 6.6323 -4.2838 H 0 0 0 0 0 0 0.4995 6.6535 -5.6489 H 0 0 0 0 0 0 -0.1012 7.7554 -7.6081 H 0 0 0 0 0 0 -1.7117 8.9506 -9.0123 H 0 0 0 0 0 0 -2.6948 5.8971 -3.9891 H 0 0 0 0 0 0 -5.0456 5.9760 -3.3309 H 0 0 0 0 0 0 -6.6883 7.2471 -4.6855 H 0 0 0 0 0 0 -5.9935 8.4232 -6.6949 H 0 0 0 0 0 0 -6.0094 9.0248 -9.8891 H 0 0 0 0 0 0 -3.2993 10.9304 -8.5664 H 0 0 0 0 0 0 -4.6375 11.0031 -9.6677 H 0 0 0 0 0 0 3.5372 0.3205 4.0266 N 0 3 0 0 0 0 4.3277 0.8464 3.6771 H 0 0 0 0 0 0 -5.3813 8.5900 -9.2306 N 0 3 0 0 0 0 -5.5257 7.6147 -9.0000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 61 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 63 2 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 35 61 1 0 0 0 58 63 1 0 0 0 61 62 1 0 0 0 63 64 1 0 0 0 M CHG 2 61 1 63 1 M END > ZINC03822272 > 57.0853 > 0.000129616 > 1 > ZINC03822272-1456 $$$$ ZINC03822272 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.3288 -0.4016 4.1866 C 0 0 0 0 0 0 3.2623 0.2000 3.1679 C 0 0 0 0 0 0 2.8478 0.4481 1.8890 N 0 0 0 0 0 0 3.7681 0.9745 0.8480 C 0 0 0 0 0 0 3.1076 2.0536 -0.0319 C 0 0 0 0 0 0 1.7854 1.5672 -0.6425 C 0 0 0 0 0 0 0.8567 1.1562 0.5111 C 0 0 0 0 0 0 1.4915 0.0729 1.4069 C 0 0 0 0 0 0 1.1866 2.6095 -1.4738 N 0 0 0 0 0 0 0.3053 2.4919 -2.4924 C 0 0 0 0 0 0 -0.2160 1.2313 -2.8711 C 0 0 0 0 0 0 -1.1293 1.0885 -3.9382 C 0 0 0 0 0 0 -1.4979 2.2496 -4.6101 C 0 0 0 0 0 0 -0.9884 3.5146 -4.2451 C 0 0 0 0 0 0 -0.0870 3.6613 -3.1882 C 0 0 0 0 0 0 -1.5733 4.4328 -5.1318 N 0 0 0 0 0 0 -2.4008 3.7839 -6.0035 C 0 0 0 0 0 0 -1.2275 5.8642 -5.0028 C 0 0 0 0 0 0 -1.9463 6.7776 -6.0005 C 0 0 0 0 0 0 -1.2009 7.2993 -7.0757 C 0 0 0 0 0 0 -1.7838 8.1966 -7.9865 C 0 0 0 0 0 0 -3.1323 8.5943 -7.8523 C 0 0 0 0 0 0 -3.9096 8.0701 -6.7740 C 0 0 0 0 0 0 -3.3101 7.1536 -5.8535 C 0 0 0 0 0 0 -4.0829 6.6365 -4.7842 C 0 0 0 0 0 0 -5.4242 7.0153 -4.6109 C 0 0 0 0 0 0 -6.0111 7.9278 -5.4987 C 0 0 0 0 0 0 -5.2614 8.4536 -6.5645 C 0 0 0 0 0 0 -3.6428 9.5490 -8.8474 C 0 0 0 0 0 0 -2.9955 10.6929 -9.0640 N 0 0 0 0 0 0 1.9461 -1.3637 3.8419 H 0 0 0 0 0 0 2.8325 -0.5757 5.1388 H 0 0 0 0 0 0 1.4871 0.2655 4.3801 H 0 0 0 0 0 0 4.7977 0.2699 4.5418 H 0 0 0 0 0 0 4.0959 0.1382 0.2288 H 0 0 0 0 0 0 4.6671 1.4004 1.2894 H 0 0 0 0 0 0 3.8013 2.3307 -0.8279 H 0 0 0 0 0 0 2.9495 2.9558 0.5621 H 0 0 0 0 0 0 2.0012 0.6988 -1.2682 H 0 0 0 0 0 0 0.6009 2.0249 1.1208 H 0 0 0 0 0 0 -0.0882 0.7796 0.1177 H 0 0 0 0 0 0 1.5778 -0.8628 0.8528 H 0 0 0 0 0 0 0.8079 -0.1237 2.2303 H 0 0 0 0 0 0 1.5309 3.5400 -1.2698 H 0 0 0 0 0 0 0.0816 0.3369 -2.3420 H 0 0 0 0 0 0 -1.5086 0.1109 -4.2055 H 0 0 0 0 0 0 0.2987 4.6316 -2.9168 H 0 0 0 0 0 0 -2.9874 4.2391 -6.7967 H 0 0 0 0 0 0 -1.4415 6.1894 -3.9831 H 0 0 0 0 0 0 -0.1474 5.9568 -5.1329 H 0 0 0 0 0 0 -0.1613 7.0270 -7.2012 H 0 0 0 0 0 0 -1.1766 8.5769 -8.7986 H 0 0 0 0 0 0 -3.6690 5.9464 -4.0652 H 0 0 0 0 0 0 -6.0023 6.6216 -3.7853 H 0 0 0 0 0 0 -7.0383 8.2356 -5.3521 H 0 0 0 0 0 0 -5.7654 9.1721 -7.1931 H 0 0 0 0 0 0 -5.0985 9.9030 -10.2723 H 0 0 0 0 0 0 -2.2084 10.9206 -8.4707 H 0 0 0 0 0 0 -3.2845 11.3788 -9.7465 H 0 0 0 0 0 0 4.5199 0.4704 3.5851 N 0 3 0 0 0 0 5.2349 0.8585 2.9836 H 0 0 0 0 0 0 -4.7276 9.2769 -9.5718 N 0 3 0 0 0 0 -5.1941 8.3909 -9.4329 H 0 0 0 0 0 0 -2.3603 2.4567 -5.6898 N 0 3 0 0 0 0 -2.8887 1.7478 -6.1875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 60 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 64 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 17 64 2 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 62 2 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 34 60 1 0 0 0 57 62 1 0 0 0 60 61 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 3 60 1 62 1 64 1 M END > ZINC03822272 > 178.765 > 6.58395e-05 > 1 > ZINC03822272-1457 $$$$ ZINC03822732 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.1578 -5.6301 -6.2987 C 0 0 0 0 0 0 -6.4464 -4.4130 -6.9498 C 0 0 0 0 0 0 -5.3959 -3.6073 -7.4339 C 0 0 0 0 0 0 -4.0614 -4.0255 -7.2619 C 0 0 0 0 0 0 -3.7685 -5.2414 -6.6145 C 0 0 0 0 0 0 -4.8207 -6.0457 -6.1315 C 0 0 0 0 0 0 -2.7149 -3.0056 -7.8600 S 0 0 0 0 0 0 -3.2447 -1.8454 -8.5912 O 0 0 0 0 0 0 -1.6713 -3.8670 -8.4320 O 0 0 0 0 0 0 -2.0049 -2.3752 -6.4199 N 0 0 0 0 0 0 -2.5606 -1.6914 -5.4020 C 0 0 0 0 0 0 -3.8117 -1.0498 -5.5238 C 0 0 0 0 0 0 -4.3534 -0.3409 -4.4363 C 0 0 0 0 0 0 -3.6488 -0.2575 -3.2206 C 0 0 0 0 0 0 -2.3859 -0.8846 -3.0851 C 0 0 0 0 0 0 -1.8590 -1.5984 -4.1810 C 0 0 0 0 0 0 -1.6213 -0.8487 -1.9388 O 0 0 0 0 0 0 -2.0443 -0.0126 -0.8728 C 0 0 0 0 0 0 -0.9724 -0.0613 0.2224 C 0 0 0 0 0 0 -1.3083 0.8275 1.4070 C 0 0 0 0 0 0 -0.8810 2.1719 1.4280 C 0 0 0 0 0 0 -1.1882 2.9983 2.5281 C 0 0 0 0 0 0 -1.9248 2.4842 3.6192 C 0 0 0 0 0 0 -2.3539 1.1377 3.5964 C 0 0 0 0 0 0 -2.0474 0.3143 2.4937 C 0 0 0 0 0 0 -2.2381 3.3382 4.7637 C 0 0 0 0 0 0 -2.6932 4.5772 4.5767 N 0 0 0 0 0 0 -6.9645 -6.2498 -5.9327 H 0 0 0 0 0 0 -7.4725 -4.1007 -7.0830 H 0 0 0 0 0 0 -5.6053 -2.6763 -7.9408 H 0 0 0 0 0 0 -2.7392 -5.5488 -6.4998 H 0 0 0 0 0 0 -4.6029 -6.9825 -5.6386 H 0 0 0 0 0 0 -1.0481 -2.6666 -6.3076 H 0 0 0 0 0 0 -4.3642 -1.0774 -6.4512 H 0 0 0 0 0 0 -5.3117 0.1465 -4.5414 H 0 0 0 0 0 0 -4.1001 0.2959 -2.4119 H 0 0 0 0 0 0 -0.8967 -2.0766 -4.0715 H 0 0 0 0 0 0 -2.9999 -0.3590 -0.4760 H 0 0 0 0 0 0 -2.1689 1.0133 -1.2240 H 0 0 0 0 0 0 -0.8428 -1.0891 0.5642 H 0 0 0 0 0 0 -0.0102 0.2409 -0.1934 H 0 0 0 0 0 0 -0.3101 2.5709 0.5995 H 0 0 0 0 0 0 -0.8368 4.0214 2.5310 H 0 0 0 0 0 0 -2.9312 0.7277 4.4142 H 0 0 0 0 0 0 -2.3822 -0.7148 2.4821 H 0 0 0 0 0 0 -2.2886 3.4269 6.8312 H 0 0 0 0 0 0 -2.8777 4.8814 3.6293 H 0 0 0 0 0 0 -2.9037 5.2144 5.3299 H 0 0 0 0 0 0 -2.0718 2.8871 6.0070 N 0 3 0 0 0 0 -1.6563 1.9727 6.1320 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 49 2 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03822732 > -2.61504 > 0.000105759 > 1 > ZINC03822732-1458 $$$$ ZINC03822733 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.0323 0.2891 -8.7121 C 0 0 0 0 0 0 -6.7594 -0.6607 -7.9695 C 0 0 0 0 0 0 -6.0914 -1.7425 -7.3623 C 0 0 0 0 0 0 -4.6944 -1.8867 -7.4921 C 0 0 0 0 0 0 -3.9662 -0.9313 -8.2434 C 0 0 0 0 0 0 -4.6367 0.1532 -8.8479 C 0 0 0 0 0 0 -2.1827 -1.0429 -8.4608 S 0 0 0 0 0 0 -1.6877 0.1751 -9.1205 O 0 0 0 0 0 0 -1.8242 -2.3743 -8.9672 O 0 0 0 0 0 0 -1.5417 -0.9891 -6.8598 N 0 0 0 0 0 0 -1.7906 -0.1215 -5.8621 C 0 0 0 0 0 0 -2.2802 1.1788 -6.1087 C 0 0 0 0 0 0 -2.5257 2.0568 -5.0372 C 0 0 0 0 0 0 -2.2778 1.6486 -3.7128 C 0 0 0 0 0 0 -1.7760 0.3503 -3.4496 C 0 0 0 0 0 0 -1.5423 -0.5219 -4.5323 C 0 0 0 0 0 0 -1.4967 -0.1328 -2.1895 O 0 0 0 0 0 0 -1.5526 0.7674 -1.0940 C 0 0 0 0 0 0 -1.0775 0.0178 0.1563 C 0 0 0 0 0 0 -1.0625 0.8967 1.3945 C 0 0 0 0 0 0 0.0937 1.6343 1.7259 C 0 0 0 0 0 0 0.1128 2.4463 2.8782 C 0 0 0 0 0 0 -1.0264 2.5250 3.7109 C 0 0 0 0 0 0 -2.1850 1.7877 3.3767 C 0 0 0 0 0 0 -2.2021 0.9784 2.2223 C 0 0 0 0 0 0 -1.0052 3.3603 4.9105 C 0 0 0 0 0 0 -0.5106 4.5974 4.8629 N 0 0 0 0 0 0 -3.9348 -3.2245 -6.7016 Cl 0 0 0 0 0 0 -6.5438 1.1177 -9.1822 H 0 0 0 0 0 0 -7.8311 -0.5618 -7.8673 H 0 0 0 0 0 0 -6.6527 -2.4691 -6.7929 H 0 0 0 0 0 0 -4.0759 0.8760 -9.4230 H 0 0 0 0 0 0 -1.1074 -1.8617 -6.6047 H 0 0 0 0 0 0 -2.4591 1.5246 -7.1165 H 0 0 0 0 0 0 -2.8991 3.0507 -5.2364 H 0 0 0 0 0 0 -2.4794 2.3523 -2.9201 H 0 0 0 0 0 0 -1.1637 -1.5126 -4.3268 H 0 0 0 0 0 0 -2.5728 1.1266 -0.9501 H 0 0 0 0 0 0 -0.9072 1.6280 -1.2786 H 0 0 0 0 0 0 -1.7189 -0.8469 0.3320 H 0 0 0 0 0 0 -0.0763 -0.3806 -0.0144 H 0 0 0 0 0 0 0.9729 1.5727 1.0976 H 0 0 0 0 0 0 1.0153 2.9901 3.1228 H 0 0 0 0 0 0 -3.0729 1.8444 3.9920 H 0 0 0 0 0 0 -3.0937 0.4185 1.9716 H 0 0 0 0 0 0 -1.5051 3.4324 6.9180 H 0 0 0 0 0 0 -0.2158 4.9607 3.9655 H 0 0 0 0 0 0 -0.4521 5.2067 5.6647 H 0 0 0 0 0 0 -1.4799 2.8937 6.0655 N 0 3 0 0 0 0 -1.7826 1.9286 6.1025 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 49 2 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03822733 > 5.37794 > 0.000118081 > 1 > ZINC03822733-1459 $$$$ ZINC03822734 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7578 1.6471 -9.3696 C 0 0 0 0 0 0 -0.6208 1.7124 -9.6482 C 0 0 0 0 0 0 -1.4587 0.6338 -9.3037 C 0 0 0 0 0 0 -0.9203 -0.5118 -8.6804 C 0 0 0 0 0 0 0.4655 -0.5798 -8.3940 C 0 0 0 0 0 0 1.2984 0.5060 -8.7437 C 0 0 0 0 0 0 1.0537 -1.7279 -7.7215 C 0 0 0 0 0 0 1.5209 -2.6355 -7.1770 N 0 0 0 0 0 0 -2.0455 -1.8620 -8.2807 S 0 0 0 0 0 0 -1.5385 -3.1084 -8.8682 O 0 0 0 0 0 0 -3.4333 -1.4281 -8.4976 O 0 0 0 0 0 0 -1.8921 -2.0785 -6.5762 N 0 0 0 0 0 0 -1.9406 -1.1707 -5.5849 C 0 0 0 0 0 0 -2.5981 0.0682 -5.7393 C 0 0 0 0 0 0 -2.6249 0.9905 -4.6772 C 0 0 0 0 0 0 -2.0030 0.6824 -3.4521 C 0 0 0 0 0 0 -1.3472 -0.5613 -3.2792 C 0 0 0 0 0 0 -1.3217 -1.4730 -4.3540 C 0 0 0 0 0 0 -0.7178 -0.9522 -2.1174 O 0 0 0 0 0 0 -0.8652 -0.1413 -0.9625 C 0 0 0 0 0 0 -0.1844 -0.8633 0.2064 C 0 0 0 0 0 0 -0.3031 -0.1019 1.5149 C 0 0 0 0 0 0 0.7087 0.7993 1.9080 C 0 0 0 0 0 0 0.6023 1.4990 3.1275 C 0 0 0 0 0 0 -0.5184 1.3003 3.9656 C 0 0 0 0 0 0 -1.5329 0.3998 3.5690 C 0 0 0 0 0 0 -1.4249 -0.2967 2.3481 C 0 0 0 0 0 0 -0.6260 2.0175 5.2349 C 0 0 0 0 0 0 -0.3607 3.3224 5.2976 N 0 0 0 0 0 0 1.4022 2.4731 -9.6381 H 0 0 0 0 0 0 -1.0354 2.5861 -10.1320 H 0 0 0 0 0 0 -2.5159 0.6771 -9.5247 H 0 0 0 0 0 0 2.3582 0.4667 -8.5313 H 0 0 0 0 0 0 -1.5211 -2.9870 -6.3420 H 0 0 0 0 0 0 -3.1011 0.3202 -6.6619 H 0 0 0 0 0 0 -3.1330 1.9356 -4.8035 H 0 0 0 0 0 0 -2.0466 1.4168 -2.6628 H 0 0 0 0 0 0 -0.8151 -2.4181 -4.2199 H 0 0 0 0 0 0 -1.9227 0.0118 -0.7399 H 0 0 0 0 0 0 -0.4020 0.8337 -1.1220 H 0 0 0 0 0 0 -0.6216 -1.8553 0.3279 H 0 0 0 0 0 0 0.8689 -1.0261 -0.0262 H 0 0 0 0 0 0 1.5745 0.9497 1.2762 H 0 0 0 0 0 0 1.3977 2.1719 3.4185 H 0 0 0 0 0 0 -2.4062 0.2431 4.1878 H 0 0 0 0 0 0 -2.2065 -0.9837 2.0503 H 0 0 0 0 0 0 -1.0982 1.8222 7.2411 H 0 0 0 0 0 0 -0.1520 3.8103 4.4360 H 0 0 0 0 0 0 -0.3993 3.8594 6.1508 H 0 0 0 0 0 0 -0.9905 1.3738 6.3440 N 0 3 0 0 0 0 -1.1171 0.3708 6.2944 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 50 2 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03822734 > -15.0763 > 6.21559e-05 > 1 > ZINC03822734-1460 $$$$ ZINC03822735 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.1107 1.4709 -9.3869 C 0 0 0 0 0 0 1.5031 0.1571 -9.0652 C 0 0 0 0 0 0 0.5246 -0.8171 -8.7844 C 0 0 0 0 0 0 -0.8448 -0.4810 -8.8252 C 0 0 0 0 0 0 -1.2413 0.8384 -9.1480 C 0 0 0 0 0 0 -0.2570 1.8082 -9.4272 C 0 0 0 0 0 0 -2.5430 1.2071 -9.1911 F 0 0 0 0 0 0 -2.0256 -1.7869 -8.4526 S 0 0 0 0 0 0 -1.4778 -3.0685 -8.9205 O 0 0 0 0 0 0 -3.4008 -1.3870 -8.7809 O 0 0 0 0 0 0 -1.9699 -1.9247 -6.7309 N 0 0 0 0 0 0 -2.1940 -1.0034 -5.7751 C 0 0 0 0 0 0 -2.9034 0.1885 -6.0346 C 0 0 0 0 0 0 -3.1221 1.1218 -5.0054 C 0 0 0 0 0 0 -2.6458 0.8702 -3.7052 C 0 0 0 0 0 0 -1.9458 -0.3285 -3.4230 C 0 0 0 0 0 0 -1.7241 -1.2498 -4.4673 C 0 0 0 0 0 0 -1.4558 -0.6641 -2.1792 O 0 0 0 0 0 0 -1.8419 0.1314 -1.0688 C 0 0 0 0 0 0 -1.3072 -0.5353 0.2041 C 0 0 0 0 0 0 -1.6992 0.2167 1.4639 C 0 0 0 0 0 0 -0.8430 1.2014 2.0006 C 0 0 0 0 0 0 -1.2067 1.8972 3.1717 C 0 0 0 0 0 0 -2.4311 1.6111 3.8173 C 0 0 0 0 0 0 -3.2886 0.6258 3.2778 C 0 0 0 0 0 0 -2.9234 -0.0667 2.1053 C 0 0 0 0 0 0 -2.8073 2.3270 5.0352 C 0 0 0 0 0 0 -2.6642 3.6502 5.1119 N 0 0 0 0 0 0 1.8580 2.2204 -9.6075 H 0 0 0 0 0 0 2.5518 -0.1049 -9.0395 H 0 0 0 0 0 0 0.8149 -1.8297 -8.5438 H 0 0 0 0 0 0 -0.5593 2.8148 -9.6765 H 0 0 0 0 0 0 -1.6440 -2.8280 -6.4288 H 0 0 0 0 0 0 -3.3075 0.3965 -7.0143 H 0 0 0 0 0 0 -3.6676 2.0299 -5.2178 H 0 0 0 0 0 0 -2.8357 1.6119 -2.9450 H 0 0 0 0 0 0 -1.1872 -2.1609 -4.2471 H 0 0 0 0 0 0 -2.9296 0.2063 -1.0178 H 0 0 0 0 0 0 -1.4322 1.1383 -1.1638 H 0 0 0 0 0 0 -1.6810 -1.5583 0.2660 H 0 0 0 0 0 0 -0.2206 -0.6146 0.1492 H 0 0 0 0 0 0 0.0995 1.4211 1.5161 H 0 0 0 0 0 0 -0.5286 2.6368 3.5757 H 0 0 0 0 0 0 -4.2370 0.4010 3.7469 H 0 0 0 0 0 0 -3.5872 -0.8173 1.6961 H 0 0 0 0 0 0 -3.5909 2.1094 6.9390 H 0 0 0 0 0 0 -2.3568 4.1469 4.2856 H 0 0 0 0 0 0 -2.8892 4.1892 5.9344 H 0 0 0 0 0 0 -3.2977 1.6640 6.0827 N 0 3 0 0 0 0 -3.3329 0.6536 6.0349 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 49 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03822735 > 7.53199 > 9.45624e-05 > 1 > ZINC03822735-1461 $$$$ ZINC03822738 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.9537 3.2204 -9.8436 C 0 0 0 0 0 0 -0.4241 1.8716 -9.4012 C 0 0 0 0 0 0 0.9638 1.6521 -9.3048 C 0 0 0 0 0 0 1.4561 0.3963 -8.9008 C 0 0 0 0 0 0 0.5700 -0.6567 -8.5829 C 0 0 0 0 0 0 -0.8295 -0.4317 -8.6754 C 0 0 0 0 0 0 -1.3165 0.8278 -9.0843 C 0 0 0 0 0 0 -2.0478 -1.7041 -8.2722 S 0 0 0 0 0 0 -1.6452 -2.9917 -8.8545 O 0 0 0 0 0 0 -3.4077 -1.1780 -8.4625 O 0 0 0 0 0 0 -1.8806 -1.9310 -6.5697 N 0 0 0 0 0 0 -1.8995 -1.0331 -5.5671 C 0 0 0 0 0 0 -2.4252 0.2657 -5.7344 C 0 0 0 0 0 0 -2.4288 1.1725 -4.6591 C 0 0 0 0 0 0 -1.9167 0.7896 -3.4052 C 0 0 0 0 0 0 -1.3970 -0.5146 -3.2163 C 0 0 0 0 0 0 -1.3928 -1.4103 -4.3052 C 0 0 0 0 0 0 -0.8842 -0.9801 -2.0244 O 0 0 0 0 0 0 -1.0076 -0.1606 -0.8723 C 0 0 0 0 0 0 -0.4695 -0.9471 0.3289 C 0 0 0 0 0 0 -0.5788 -0.1716 1.6300 C 0 0 0 0 0 0 0.4935 0.6322 2.0712 C 0 0 0 0 0 0 0.3933 1.3486 3.2815 C 0 0 0 0 0 0 -0.7819 1.2643 4.0622 C 0 0 0 0 0 0 -1.8562 0.4604 3.6181 C 0 0 0 0 0 0 -1.7541 -0.2528 2.4063 C 0 0 0 0 0 0 -0.8850 2.0006 5.3209 C 0 0 0 0 0 0 -0.5007 3.2753 5.3907 N 0 0 0 0 0 0 1.1512 -1.9965 -8.1630 C 0 0 0 0 0 0 -1.0632 3.8836 -8.9854 H 0 0 0 0 0 0 -0.2747 3.6898 -10.5564 H 0 0 0 0 0 0 -1.9265 3.1196 -10.3263 H 0 0 0 0 0 0 1.6585 2.4441 -9.5474 H 0 0 0 0 0 0 2.5247 0.2462 -8.8425 H 0 0 0 0 0 0 -2.3830 0.9846 -9.1572 H 0 0 0 0 0 0 -1.6515 -2.8814 -6.3319 H 0 0 0 0 0 0 -2.8445 0.5793 -6.6790 H 0 0 0 0 0 0 -2.8337 2.1642 -4.7994 H 0 0 0 0 0 0 -1.9385 1.5156 -2.6075 H 0 0 0 0 0 0 -0.9931 -2.4026 -4.1568 H 0 0 0 0 0 0 -2.0538 0.1015 -0.7051 H 0 0 0 0 0 0 -0.4381 0.7613 -1.0007 H 0 0 0 0 0 0 -1.0140 -1.8876 0.4242 H 0 0 0 0 0 0 0.5722 -1.2190 0.1532 H 0 0 0 0 0 0 1.3996 0.6958 1.4828 H 0 0 0 0 0 0 1.2333 1.9458 3.6097 H 0 0 0 0 0 0 -2.7705 0.3929 4.1921 H 0 0 0 0 0 0 -2.5822 -0.8639 2.0712 H 0 0 0 0 0 0 -1.4750 1.8708 7.3010 H 0 0 0 0 0 0 -0.2041 3.7330 4.5383 H 0 0 0 0 0 0 -0.5316 3.8220 6.2379 H 0 0 0 0 0 0 0.9374 -2.7567 -8.9151 H 0 0 0 0 0 0 2.2340 -1.9421 -8.0497 H 0 0 0 0 0 0 0.7383 -2.3233 -7.2097 H 0 0 0 0 0 0 -1.3646 1.4052 6.4129 N 0 3 0 0 0 0 -1.5838 0.4184 6.3618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 55 2 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 49 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03822738 > 5.77947 > 0.000122539 > 1 > ZINC03822738-1462 $$$$ ZINC03822954 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 7.4147 5.1693 10.5712 C 0 0 0 0 0 0 6.3107 5.0761 11.4393 C 0 0 0 0 0 0 5.0348 5.4847 11.0050 C 0 0 0 0 0 0 4.8571 5.9894 9.6982 C 0 0 0 0 0 0 5.9696 6.0818 8.8313 C 0 0 0 0 0 0 7.2443 5.6724 9.2678 C 0 0 0 0 0 0 3.4799 6.4197 9.2325 C 0 0 2 0 0 0 2.8755 6.6487 10.1132 H 0 0 0 0 0 0 2.7983 5.3311 8.3905 C 0 0 0 0 0 0 0.9880 5.0856 6.6972 C 0 0 0 0 0 0 -0.2343 5.7741 6.0682 C 0 0 0 0 0 0 -0.8236 4.9355 4.9527 C 0 0 0 0 0 0 -1.8954 4.0552 5.2099 C 0 0 0 0 0 0 -2.4210 3.2587 4.1742 C 0 0 0 0 0 0 -1.8871 3.3328 2.8708 C 0 0 0 0 0 0 -0.8152 4.2171 2.6182 C 0 0 0 0 0 0 -0.2893 5.0162 3.6504 C 0 0 0 0 0 0 -2.4060 2.5440 1.9128 N 0 0 0 0 0 0 -2.2284 2.6055 0.1980 S 0 0 0 0 0 0 -3.2010 1.6259 -0.3032 O 0 0 0 0 0 0 -0.7876 2.4683 -0.0612 O 0 0 0 0 0 0 -2.7766 4.2562 -0.2248 C 0 0 0 0 0 0 -4.1405 4.5817 -0.0991 C 0 0 0 0 0 0 -4.5778 5.8855 -0.4068 C 0 0 0 0 0 0 -3.6500 6.8571 -0.8394 C 0 0 0 0 0 0 -4.0827 8.1629 -1.1490 C 0 0 0 0 0 0 -3.1560 9.1294 -1.5864 C 0 0 0 0 0 0 -1.7942 8.7945 -1.7167 C 0 0 0 0 0 0 -1.3546 7.4923 -1.4089 C 0 0 0 0 0 0 -2.2775 6.5208 -0.9693 C 0 0 0 0 0 0 -1.8430 5.2156 -0.6615 C 0 0 0 0 0 0 3.5105 7.5791 8.4220 O 0 0 0 0 0 0 8.3944 4.8573 10.9066 H 0 0 0 0 0 0 6.4478 4.6925 12.4411 H 0 0 0 0 0 0 4.2023 5.4079 11.6901 H 0 0 0 0 0 0 5.8591 6.4666 7.8270 H 0 0 0 0 0 0 8.0959 5.7451 8.6053 H 0 0 0 0 0 0 2.5687 4.4506 8.9934 H 0 0 0 0 0 0 3.4770 5.0096 7.5976 H 0 0 0 0 0 0 0.7001 4.1081 7.0891 H 0 0 0 0 0 0 1.7414 4.9076 5.9271 H 0 0 0 0 0 0 0.0376 6.7497 5.6609 H 0 0 0 0 0 0 -1.0065 5.9569 6.8175 H 0 0 0 0 0 0 -2.3264 3.9781 6.1978 H 0 0 0 0 0 0 -3.2410 2.5886 4.3909 H 0 0 0 0 0 0 -0.3710 4.2844 1.6364 H 0 0 0 0 0 0 0.5308 5.6829 3.4255 H 0 0 0 0 0 0 -3.0757 1.8489 2.1998 H 0 0 0 0 0 0 -4.8406 3.8271 0.2290 H 0 0 0 0 0 0 -5.6254 6.1338 -0.3140 H 0 0 0 0 0 0 -5.1260 8.4294 -1.0587 H 0 0 0 0 0 0 -3.4919 10.1276 -1.8285 H 0 0 0 0 0 0 -1.0873 9.5365 -2.0597 H 0 0 0 0 0 0 -0.3088 7.2442 -1.5193 H 0 0 0 0 0 0 -0.8034 4.9395 -0.7604 H 0 0 0 0 0 0 4.0963 8.2062 8.8375 H 0 0 0 0 0 0 1.5773 5.8958 7.7833 N 0 3 0 0 0 0 1.9027 6.7919 7.4287 H 0 0 0 0 0 0 0.8989 6.0802 8.5064 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03822954 > 7_R_32_9_4_8 > -2.71325 > 7.42018e-05 > 1 > 7_R_32_9_4_8 > 7_R_32_9_4_8 > ZINC03822954-1463 $$$$ ZINC03822956 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.2150 9.3194 6.2882 C 0 0 0 0 0 0 1.8266 9.1698 6.4641 C 0 0 0 0 0 0 1.0515 8.5482 5.4660 C 0 0 0 0 0 0 1.6628 8.0726 4.2852 C 0 0 0 0 0 0 3.0573 8.2266 4.1135 C 0 0 0 0 0 0 3.8300 8.8484 5.1131 C 0 0 0 0 0 0 0.8252 7.3962 3.2176 C 0 0 2 0 0 0 -0.2104 7.7233 3.3349 H 0 0 0 0 0 0 0.9117 5.8657 3.3119 C 0 0 0 0 0 0 0.5530 3.8467 1.8972 C 0 0 0 0 0 0 -0.0923 3.3310 0.6007 C 0 0 0 0 0 0 0.2074 1.8625 0.3798 C 0 0 0 0 0 0 -0.6905 0.8745 0.8350 C 0 0 0 0 0 0 -0.4008 -0.4896 0.6393 C 0 0 0 0 0 0 0.7843 -0.8843 -0.0161 C 0 0 0 0 0 0 1.6823 0.1086 -0.4663 C 0 0 0 0 0 0 1.3949 1.4728 -0.2734 C 0 0 0 0 0 0 1.0260 -2.1971 -0.1824 N 0 0 0 0 0 0 2.1614 -3.0047 -1.1976 S 0 0 0 0 0 0 3.4876 -2.5662 -0.7396 O 0 0 0 0 0 0 1.7559 -4.4147 -1.1612 O 0 0 0 0 0 0 1.8430 -2.3382 -2.8221 C 0 0 0 0 0 0 2.8115 -1.5558 -3.4720 C 0 0 0 0 0 0 2.5066 -1.0397 -4.7482 C 0 0 0 0 0 0 3.4480 -0.2463 -5.4367 C 0 0 0 0 0 0 3.1346 0.2656 -6.7099 C 0 0 0 0 0 0 1.8842 -0.0151 -7.2911 C 0 0 0 0 0 0 0.9494 -0.8077 -6.5969 C 0 0 0 0 0 0 1.2399 -1.3351 -5.3253 C 0 0 0 0 0 0 0.3210 -2.0923 -4.6886 N 0 0 0 0 0 0 0.6248 -2.5962 -3.4712 C 0 0 0 0 0 0 1.2329 7.7304 1.9045 O 0 0 0 0 0 0 3.8087 9.7992 7.0543 H 0 0 0 0 0 0 1.3583 9.5372 7.3671 H 0 0 0 0 0 0 -0.0135 8.4479 5.6208 H 0 0 0 0 0 0 3.5477 7.8726 3.2174 H 0 0 0 0 0 0 4.8966 8.9684 4.9807 H 0 0 0 0 0 0 0.4483 5.4992 4.2296 H 0 0 0 0 0 0 1.9610 5.5641 3.3389 H 0 0 0 0 0 0 0.1858 3.2688 2.7476 H 0 0 0 0 0 0 1.6329 3.6918 1.8525 H 0 0 0 0 0 0 0.2711 3.8924 -0.2622 H 0 0 0 0 0 0 -1.1748 3.4687 0.6236 H 0 0 0 0 0 0 -1.6100 1.1466 1.3333 H 0 0 0 0 0 0 -1.1034 -1.2316 0.9922 H 0 0 0 0 0 0 2.6062 -0.1614 -0.9558 H 0 0 0 0 0 0 2.0990 2.2093 -0.6334 H 0 0 0 0 0 0 0.4290 -2.8416 0.3111 H 0 0 0 0 0 0 3.7620 -1.3638 -2.9966 H 0 0 0 0 0 0 4.4131 -0.0337 -4.9999 H 0 0 0 0 0 0 3.8559 0.8678 -7.2471 H 0 0 0 0 0 0 1.6433 0.3713 -8.2717 H 0 0 0 0 0 0 -0.0074 -1.0307 -7.0437 H 0 0 0 0 0 0 -0.1314 -3.2031 -2.9947 H 0 0 0 0 0 0 1.3751 8.6728 1.8775 H 0 0 0 0 0 0 0.2700 5.2800 2.1188 N 0 3 0 0 0 0 0.6535 5.8440 1.3641 H 0 0 0 0 0 0 -0.7232 5.4516 2.1552 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03822956 > 7_R_32_9_4_8 > -22.2998 > 8.91402e-05 > 1 > 7_R_32_9_4_8 > 7_R_32_9_4_8 > ZINC03822956-1464 $$$$ ZINC03822958 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -11.8259 1.4279 -4.4240 C 0 0 0 0 0 0 -11.1034 2.5403 -3.9455 C 0 0 0 0 0 0 -10.0644 3.0919 -4.7224 C 0 0 0 0 0 0 -9.7557 2.5251 -5.9751 C 0 0 0 0 0 0 -10.4772 1.4166 -6.4587 C 0 0 0 0 0 0 -11.5150 0.8664 -5.6795 C 0 0 0 0 0 0 -8.4318 3.2085 -6.9701 S 0 0 0 0 0 0 -7.8224 4.3576 -6.2830 O 0 0 0 0 0 0 -8.8621 3.2875 -8.3717 O 0 0 0 0 0 0 -7.2296 1.9703 -6.9649 N 0 0 0 0 0 0 -6.4524 1.5082 -5.9689 C 0 0 0 0 0 0 -5.5074 0.5024 -6.2600 C 0 0 0 0 0 0 -4.6392 0.0228 -5.2601 C 0 0 0 0 0 0 -4.7080 0.5460 -3.9520 C 0 0 0 0 0 0 -5.6683 1.5330 -3.6493 C 0 0 0 0 0 0 -6.5323 2.0115 -4.6516 C 0 0 0 0 0 0 -3.7376 0.0808 -2.8867 C 0 0 0 0 0 0 -2.5229 1.0213 -2.8115 C 0 0 0 0 0 0 -0.3929 1.5121 -1.6103 C 0 0 0 0 0 0 0.3773 1.1676 -0.3159 C 0 0 1 0 0 0 0.8512 0.1886 -0.4188 H 0 0 0 0 0 0 1.4570 2.1971 0.0277 C 0 0 0 0 0 0 2.8193 1.9661 -0.2859 C 0 0 0 0 0 0 3.7927 2.9325 0.0540 C 0 0 0 0 0 0 3.3996 4.1208 0.7054 C 0 0 0 0 0 0 1.1236 3.4064 0.6810 C 0 0 0 0 0 0 4.2754 5.0727 1.0605 N 0 0 0 0 0 0 -0.6172 1.0573 0.6858 O 0 0 0 0 0 0 -12.6285 1.0102 -3.8318 H 0 0 0 0 0 0 -11.3543 2.9751 -2.9883 H 0 0 0 0 0 0 -9.5127 3.9519 -4.3714 H 0 0 0 0 0 0 -10.2347 1.0029 -7.4269 H 0 0 0 0 0 0 -12.0783 0.0204 -6.0479 H 0 0 0 0 0 0 -7.0761 1.5916 -7.8856 H 0 0 0 0 0 0 -5.4333 0.0974 -7.2598 H 0 0 0 0 0 0 -3.9213 -0.7426 -5.5179 H 0 0 0 0 0 0 -5.7511 1.9452 -2.6540 H 0 0 0 0 0 0 -7.2420 2.7833 -4.3944 H 0 0 0 0 0 0 -3.4297 -0.9419 -3.1119 H 0 0 0 0 0 0 -4.2640 0.0432 -1.9310 H 0 0 0 0 0 0 -2.8666 2.0375 -2.6073 H 0 0 0 0 0 0 -2.0218 1.0482 -3.7813 H 0 0 0 0 0 0 -0.7551 2.5409 -1.5533 H 0 0 0 0 0 0 0.2581 1.4529 -2.4846 H 0 0 0 0 0 0 3.1316 1.0538 -0.7758 H 0 0 0 0 0 0 4.8319 2.7425 -0.1855 H 0 0 0 0 0 0 0.1149 3.6732 0.9794 H 0 0 0 0 0 0 4.0084 5.9193 1.5444 H 0 0 0 0 0 0 5.2697 4.9846 0.8931 H 0 0 0 0 0 0 -0.2298 0.7539 1.5033 H 0 0 0 0 0 0 -1.5578 0.6091 -1.7686 N 0 3 0 0 0 0 -1.2467 -0.3353 -1.9435 H 0 0 0 0 0 0 -2.0102 0.6208 -0.8587 H 0 0 0 0 0 0 2.0907 4.3049 0.9846 N 0 3 0 0 0 0 1.7933 5.1608 1.4641 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 27 1 0 0 0 25 54 2 0 0 0 26 47 1 0 0 0 26 54 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 51 1 54 1 M END > ZINC03822958 > 20_R_28_19_22_21 > 74.6372 > 5.45008e-05 > 1 > 20_R_28_19_22_21 > 20_R_28_19_22_21 > ZINC03822958-1465 $$$$ ZINC03823320 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.6429 5.8254 -0.1537 C 0 0 0 0 0 0 0.4571 5.3625 -1.4698 C 0 0 0 0 0 0 -0.5441 4.4130 -1.7490 C 0 0 0 0 0 0 -1.3675 3.9265 -0.7103 C 0 0 0 0 0 0 -1.1695 4.3832 0.6114 C 0 0 0 0 0 0 -0.1670 5.3327 0.8867 C 0 0 0 0 0 0 -2.4747 2.9345 -1.0177 C 0 0 0 0 0 0 -3.6322 3.5915 -1.7950 C 0 0 1 0 0 0 -3.2514 3.8977 -2.7714 H 0 0 0 0 0 0 -4.8108 2.6101 -2.0137 C 0 0 0 0 0 0 -5.7078 2.9902 -3.1049 N 0 0 0 0 0 0 -6.6054 4.0451 -3.0822 C 0 0 0 0 0 0 -7.5050 4.0699 -4.1383 N 0 0 0 0 0 0 -7.5305 3.3480 -4.8411 H 0 0 0 0 0 0 -8.4272 5.0380 -4.3143 C 0 0 0 0 0 0 -9.1777 4.9736 -5.2824 O 0 0 0 0 0 0 -8.4317 6.1129 -3.3068 C 0 0 0 0 0 0 -7.5578 6.0097 -2.2617 C 0 0 0 0 0 0 -6.6202 4.9691 -2.1834 N 0 0 0 0 0 0 -7.4018 7.0261 -1.2109 C 0 0 0 0 0 0 -7.1229 8.3665 -1.5264 C 0 0 0 0 0 0 -6.9406 9.2769 -0.4721 C 0 0 0 0 0 0 -6.9851 8.9099 0.8229 N 0 0 0 0 0 0 -7.2636 7.6288 1.1216 C 0 0 0 0 0 0 -7.4528 6.6406 0.1406 C 0 0 0 0 0 0 -9.4426 7.1934 -3.3873 C 0 0 0 0 0 0 -10.3440 7.4131 -2.3199 C 0 0 0 0 0 0 -11.2912 8.4530 -2.3965 C 0 0 0 0 0 0 -11.3481 9.2736 -3.5381 C 0 0 0 0 0 0 -10.4592 9.0543 -4.6066 C 0 0 0 0 0 0 -9.5086 8.0173 -4.5337 C 0 0 0 0 0 0 -12.2566 10.2731 -3.6079 F 0 0 0 0 0 0 -4.9251 5.1480 -1.5468 H 0 0 0 0 0 0 -4.3009 4.6099 -0.1290 H 0 0 0 0 0 0 1.4196 6.5470 0.0611 H 0 0 0 0 0 0 1.0949 5.7306 -2.2622 H 0 0 0 0 0 0 -0.6593 4.0603 -2.7648 H 0 0 0 0 0 0 -1.7666 4.0064 1.4304 H 0 0 0 0 0 0 -0.0060 5.6774 1.8993 H 0 0 0 0 0 0 -2.0504 2.1117 -1.5969 H 0 0 0 0 0 0 -2.8345 2.4894 -0.0881 H 0 0 0 0 0 0 -4.4125 1.6260 -2.2684 H 0 0 0 0 0 0 -5.3843 2.4686 -1.0952 H 0 0 0 0 0 0 -5.7631 2.2839 -3.8317 H 0 0 0 0 0 0 -7.0708 8.7066 -2.5508 H 0 0 0 0 0 0 -6.7324 10.3175 -0.6729 H 0 0 0 0 0 0 -7.3118 7.3781 2.1711 H 0 0 0 0 0 0 -7.6752 5.6229 0.4250 H 0 0 0 0 0 0 -10.3178 6.7897 -1.4382 H 0 0 0 0 0 0 -11.9801 8.6254 -1.5826 H 0 0 0 0 0 0 -10.5145 9.6832 -5.4831 H 0 0 0 0 0 0 -8.8388 7.8558 -5.3662 H 0 0 0 0 0 0 -4.0768 4.8105 -1.0904 N 0 3 0 0 0 0 -3.3514 5.5137 -1.1245 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 53 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 33 53 1 0 0 0 34 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03823320 > 8_S_53_10_7_9 > -53.5251 > 8.70502e-05 > 1 > 8_S_53_10_7_9 > 8_S_53_10_7_9 > ZINC03823320-1466 $$$$ ZINC03823320 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2271 5.8009 0.7860 C 0 0 0 0 0 0 0.1286 4.6206 0.1061 C 0 0 0 0 0 0 -0.8698 3.7956 -0.4461 C 0 0 0 0 0 0 -2.2295 4.1526 -0.3211 C 0 0 0 0 0 0 -2.5837 5.3320 0.3708 C 0 0 0 0 0 0 -1.5829 6.1546 0.9211 C 0 0 0 0 0 0 -3.3066 3.2900 -0.9531 C 0 0 0 0 0 0 -3.3704 3.4808 -2.4813 C 0 0 1 0 0 0 -2.4542 3.0785 -2.9179 H 0 0 0 0 0 0 -4.5849 2.7403 -3.0987 C 0 0 0 0 0 0 -5.2949 3.4937 -4.1314 N 0 0 0 0 0 0 -6.3019 4.3830 -3.8579 C 0 0 0 0 0 0 -7.2890 4.4071 -4.7110 N 0 0 0 0 0 0 -10.0302 5.8512 -5.0349 H 0 0 0 0 0 0 -8.2870 5.2707 -4.4662 C 0 0 0 0 0 0 -9.3349 5.2836 -5.3319 O 0 0 0 0 0 0 -8.2709 6.1332 -3.3558 C 0 0 0 0 0 0 -7.1322 6.0165 -2.5260 C 0 0 0 0 0 0 -6.1305 5.1439 -2.7925 N 0 0 0 0 0 0 -6.8880 6.8322 -1.3271 C 0 0 0 0 0 0 -6.9206 8.2377 -1.3689 C 0 0 0 0 0 0 -6.6443 8.9605 -0.1988 C 0 0 0 0 0 0 -6.3226 8.3653 0.9634 N 0 0 0 0 0 0 -6.3001 7.0236 1.0146 C 0 0 0 0 0 0 -6.5556 6.2168 -0.1042 C 0 0 0 0 0 0 -9.3737 7.0736 -3.0841 C 0 0 0 0 0 0 -10.1870 6.9202 -1.9385 C 0 0 0 0 0 0 -11.2344 7.8241 -1.6759 C 0 0 0 0 0 0 -11.4828 8.8910 -2.5572 C 0 0 0 0 0 0 -10.6832 9.0514 -3.7025 C 0 0 0 0 0 0 -9.6352 8.1481 -3.9646 C 0 0 0 0 0 0 -12.4873 9.7599 -2.3046 F 0 0 0 0 0 0 -3.1843 5.0388 -3.7943 H 0 0 0 0 0 0 -4.3477 5.2229 -2.6546 H 0 0 0 0 0 0 0.5410 6.4278 1.2185 H 0 0 0 0 0 0 1.1710 4.3449 0.0200 H 0 0 0 0 0 0 -0.5766 2.8870 -0.9540 H 0 0 0 0 0 0 -3.6192 5.6154 0.4993 H 0 0 0 0 0 0 -1.8518 7.0532 1.4602 H 0 0 0 0 0 0 -3.1143 2.2433 -0.7091 H 0 0 0 0 0 0 -4.2682 3.5325 -0.4960 H 0 0 0 0 0 0 -4.2679 1.7801 -3.5096 H 0 0 0 0 0 0 -5.3120 2.4954 -2.3211 H 0 0 0 0 0 0 -5.5406 2.9518 -4.9545 H 0 0 0 0 0 0 -7.1686 8.7607 -2.2811 H 0 0 0 0 0 0 -6.6663 10.0404 -0.1997 H 0 0 0 0 0 0 -6.0509 6.5806 1.9677 H 0 0 0 0 0 0 -6.5229 5.1410 -0.0198 H 0 0 0 0 0 0 -10.0183 6.1076 -1.2460 H 0 0 0 0 0 0 -11.8528 7.7046 -0.7980 H 0 0 0 0 0 0 -10.8788 9.8736 -4.3759 H 0 0 0 0 0 0 -9.0300 8.2978 -4.8482 H 0 0 0 0 0 0 -3.3852 4.9159 -2.8147 N 0 3 0 0 0 0 -2.7355 5.4217 -2.2286 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 53 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 33 53 1 0 0 0 34 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03823320 > 8_S_53_10_7_9 > -189.608 > 6.11318e-05 > 1 > 8_S_53_10_7_9 > 8_S_53_10_7_9 > ZINC03823320-1467 $$$$ ZINC03823320 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.7513 2.8564 -3.7072 C 0 0 0 0 0 0 -0.2653 2.0499 -3.1621 C 0 0 0 0 0 0 -0.9800 2.4850 -2.0298 C 0 0 0 0 0 0 -0.6822 3.7333 -1.4411 C 0 0 0 0 0 0 0.3466 4.5344 -1.9837 C 0 0 0 0 0 0 1.0594 4.0960 -3.1159 C 0 0 0 0 0 0 -1.4772 4.2192 -0.2427 C 0 0 0 0 0 0 -2.9178 4.6120 -0.6254 C 0 0 1 0 0 0 -3.4300 3.7142 -0.9766 H 0 0 0 0 0 0 -3.7016 5.1815 0.5919 C 0 0 0 0 0 0 -5.1619 5.0535 0.5080 N 0 0 0 0 0 0 -5.9672 5.7162 -0.4027 C 0 0 0 0 0 0 -5.4284 6.2626 -1.4393 N 0 0 0 0 0 0 -7.7962 5.3624 0.6592 H 0 0 0 0 0 0 -6.2211 6.9215 -2.3831 C 0 0 0 0 0 0 -5.6452 7.3730 -3.3659 O 0 0 0 0 0 0 -7.6735 7.0278 -2.1448 C 0 0 0 0 0 0 -8.1597 6.3875 -1.0455 C 0 0 0 0 0 0 -7.3219 5.7363 -0.1530 N 0 0 0 0 0 0 -9.5618 6.4190 -0.6141 C 0 0 0 0 0 0 -10.2505 7.6316 -0.4463 C 0 0 0 0 0 0 -11.5824 7.5871 -0.0013 C 0 0 0 0 0 0 -12.2148 6.4350 0.2898 N 0 0 0 0 0 0 -11.5506 5.2763 0.1343 C 0 0 0 0 0 0 -10.2148 5.2133 -0.3013 C 0 0 0 0 0 0 -8.5491 7.6943 -3.1393 C 0 0 0 0 0 0 -9.6292 6.9967 -3.7296 C 0 0 0 0 0 0 -10.4653 7.6432 -4.6610 C 0 0 0 0 0 0 -10.2267 8.9845 -5.0126 C 0 0 0 0 0 0 -9.1504 9.6818 -4.4339 C 0 0 0 0 0 0 -8.3130 9.0406 -3.5000 C 0 0 0 0 0 0 -11.0311 9.6027 -5.9069 F 0 0 0 0 0 0 -3.8627 5.8949 -1.8748 H 0 0 0 0 0 0 -2.3286 6.3831 -1.5488 H 0 0 0 0 0 0 1.3053 2.5172 -4.5720 H 0 0 0 0 0 0 -0.4873 1.0913 -3.6109 H 0 0 0 0 0 0 -1.7481 1.8439 -1.6197 H 0 0 0 0 0 0 0.6120 5.4830 -1.5378 H 0 0 0 0 0 0 1.8531 4.7038 -3.5288 H 0 0 0 0 0 0 -1.4898 3.4242 0.5056 H 0 0 0 0 0 0 -0.9582 5.0589 0.2234 H 0 0 0 0 0 0 -3.4005 4.6403 1.4905 H 0 0 0 0 0 0 -3.4363 6.2249 0.7735 H 0 0 0 0 0 0 -5.5577 4.5771 1.3091 H 0 0 0 0 0 0 -9.7869 8.5836 -0.6620 H 0 0 0 0 0 0 -12.1488 8.4969 0.1332 H 0 0 0 0 0 0 -12.0952 4.3738 0.3697 H 0 0 0 0 0 0 -9.7359 4.2530 -0.4217 H 0 0 0 0 0 0 -9.8273 5.9656 -3.4755 H 0 0 0 0 0 0 -11.2927 7.1146 -5.1116 H 0 0 0 0 0 0 -8.9697 10.7094 -4.7135 H 0 0 0 0 0 0 -7.4856 9.5877 -3.0710 H 0 0 0 0 0 0 -2.8891 5.5722 -1.7494 N 0 3 0 0 0 0 -2.5687 5.1308 -2.5987 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 53 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 33 53 1 0 0 0 34 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03823320 > 8_S_53_10_7_9 > -86.3206 > 8.3039e-05 > 1 > 8_S_53_10_7_9 > 8_S_53_10_7_9 > ZINC03823320-1468 $$$$ ZINC03823320 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2271 5.8009 0.7860 C 0 0 0 0 0 0 0.1286 4.6206 0.1061 C 0 0 0 0 0 0 -0.8698 3.7956 -0.4461 C 0 0 0 0 0 0 -2.2295 4.1527 -0.3211 C 0 0 0 0 0 0 -2.5837 5.3320 0.3708 C 0 0 0 0 0 0 -1.5829 6.1546 0.9211 C 0 0 0 0 0 0 -3.3066 3.2900 -0.9531 C 0 0 0 0 0 0 -3.3704 3.4807 -2.4813 C 0 0 1 0 0 0 -2.4542 3.0785 -2.9179 H 0 0 0 0 0 0 -4.5849 2.7403 -3.0986 C 0 0 0 0 0 0 -5.2950 3.4937 -4.1314 N 0 0 0 0 0 0 -6.3019 4.3830 -3.8579 C 0 0 0 0 0 0 -7.2890 4.4071 -4.7110 N 0 0 0 0 0 0 -10.0302 5.8511 -5.0349 H 0 0 0 0 0 0 -8.2871 5.2707 -4.4662 C 0 0 0 0 0 0 -9.3349 5.2836 -5.3319 O 0 0 0 0 0 0 -8.2709 6.1332 -3.3558 C 0 0 0 0 0 0 -7.1322 6.0165 -2.5260 C 0 0 0 0 0 0 -6.1305 5.1439 -2.7925 N 0 0 0 0 0 0 -6.8880 6.8322 -1.3271 C 0 0 0 0 0 0 -6.9205 8.2377 -1.3689 C 0 0 0 0 0 0 -6.6443 8.9605 -0.1988 C 0 0 0 0 0 0 -6.3226 8.3653 0.9634 N 0 0 0 0 0 0 -6.3000 7.0237 1.0146 C 0 0 0 0 0 0 -6.5556 6.2168 -0.1042 C 0 0 0 0 0 0 -9.3737 7.0736 -3.0841 C 0 0 0 0 0 0 -10.1870 6.9203 -1.9385 C 0 0 0 0 0 0 -11.2344 7.8242 -1.6760 C 0 0 0 0 0 0 -11.4828 8.8910 -2.5572 C 0 0 0 0 0 0 -10.6832 9.0514 -3.7026 C 0 0 0 0 0 0 -9.6352 8.1481 -3.9646 C 0 0 0 0 0 0 -12.4872 9.7599 -2.3047 F 0 0 0 0 0 0 0.5410 6.4279 1.2185 H 0 0 0 0 0 0 1.1710 4.3449 0.0200 H 0 0 0 0 0 0 -0.5767 2.8870 -0.9540 H 0 0 0 0 0 0 -3.6192 5.6155 0.4993 H 0 0 0 0 0 0 -1.8518 7.0532 1.4602 H 0 0 0 0 0 0 -3.1143 2.2433 -0.7091 H 0 0 0 0 0 0 -4.2682 3.5325 -0.4960 H 0 0 0 0 0 0 -4.2679 1.7801 -3.5095 H 0 0 0 0 0 0 -5.3120 2.4954 -2.3210 H 0 0 0 0 0 0 -5.5406 2.9518 -4.9545 H 0 0 0 0 0 0 -7.1686 8.7607 -2.2811 H 0 0 0 0 0 0 -6.6662 10.0404 -0.1998 H 0 0 0 0 0 0 -6.0509 6.5807 1.9677 H 0 0 0 0 0 0 -6.5229 5.1410 -0.0198 H 0 0 0 0 0 0 -10.0183 6.1077 -1.2460 H 0 0 0 0 0 0 -11.8528 7.7046 -0.7980 H 0 0 0 0 0 0 -10.8788 9.8736 -4.3760 H 0 0 0 0 0 0 -9.0300 8.2977 -4.8482 H 0 0 0 0 0 0 -3.1843 5.0388 -3.7943 H 0 0 0 0 0 0 -4.3477 5.2229 -2.6545 H 0 0 0 0 0 0 -3.3852 4.9159 -2.8147 N 0 3 0 0 0 0 -2.7355 5.4217 -2.2286 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 53 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 51 53 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03823320 > 8_S_53_10_7_9 > -189.608 > 6.45024e-05 > 1 > 8_S_53_10_7_9 > 8_S_53_10_7_9 > ZINC03823320-1469 $$$$ ZINC03823410 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.5110 2.9536 -1.2166 C 0 0 0 0 0 0 0.5458 3.9762 -1.1552 C 0 0 0 0 0 0 -0.7899 3.6598 -0.8425 C 0 0 0 0 0 0 -1.1642 2.3271 -0.5745 C 0 0 0 0 0 0 -0.2011 1.2883 -0.6555 C 0 0 0 0 0 0 1.1386 1.6174 -0.9697 C 0 0 0 0 0 0 -0.6016 -0.1579 -0.3788 C 0 0 0 0 0 0 0.3799 -1.1225 -0.7322 O 0 0 0 0 0 0 -2.5224 2.0441 -0.3017 N 0 0 0 0 0 0 -3.5759 1.6061 -1.0956 C 0 0 0 0 0 0 -4.6572 1.5406 -0.2454 C 0 0 0 0 0 0 -4.2741 1.9283 1.0409 N 0 0 0 0 0 0 -2.9786 2.2188 0.9478 C 0 0 0 0 0 0 -1.9393 2.8022 2.3032 S 0 0 0 0 0 0 -0.8039 1.8721 2.3865 O 0 0 0 0 0 0 -1.7079 4.2350 2.0725 O 0 0 0 0 0 0 -3.0162 2.5838 3.7541 C 0 0 0 0 0 0 -2.2884 3.0182 5.0303 C 0 0 0 0 0 0 -3.1534 2.8621 6.2838 C 0 0 0 0 0 0 -2.3918 3.2805 7.4062 O 0 0 0 0 0 0 -2.9752 3.2239 8.6511 C 0 0 0 0 0 0 -4.2957 2.7758 8.8980 C 0 0 0 0 0 0 -4.8029 2.7547 10.2116 C 0 0 0 0 0 0 -4.0214 3.1738 11.3042 C 0 0 0 0 0 0 -2.7003 3.6217 11.0504 C 0 0 0 0 0 0 -2.1866 3.6450 9.7381 C 0 0 0 0 0 0 -1.9085 4.0438 12.1347 C 0 0 0 0 0 0 -2.4591 4.0046 13.4282 C 0 0 0 0 0 0 -3.7776 3.5450 13.5819 C 0 0 0 0 0 0 -4.3283 3.4991 14.8226 O 0 0 0 0 0 0 -4.5354 3.1416 12.5497 N 0 0 0 0 0 0 -3.7457 3.7987 15.4985 H 0 0 0 0 0 0 2.5396 3.1922 -1.4509 H 0 0 0 0 0 0 0.8272 5.0024 -1.3416 H 0 0 0 0 0 0 -1.5338 4.4406 -0.7899 H 0 0 0 0 0 0 1.8902 0.8428 -1.0180 H 0 0 0 0 0 0 -0.8317 -0.2563 0.6828 H 0 0 0 0 0 0 -1.5177 -0.3890 -0.9235 H 0 0 0 0 0 0 0.0665 -1.9778 -0.4761 H 0 0 0 0 0 0 -3.4876 1.3921 -2.1532 H 0 0 0 0 0 0 -5.6763 1.2491 -0.4583 H 0 0 0 0 0 0 -3.9125 3.1731 3.5663 H 0 0 0 0 0 0 -3.3059 1.5349 3.7753 H 0 0 0 0 0 0 -1.3741 2.4336 5.1428 H 0 0 0 0 0 0 -1.9739 4.0583 4.9319 H 0 0 0 0 0 0 -4.0540 3.4712 6.1901 H 0 0 0 0 0 0 -3.4530 1.8191 6.3990 H 0 0 0 0 0 0 -4.9407 2.4433 8.0995 H 0 0 0 0 0 0 -5.8086 2.4137 10.4008 H 0 0 0 0 0 0 -1.1798 3.9872 9.5515 H 0 0 0 0 0 0 -0.8980 4.3915 11.9800 H 0 0 0 0 0 0 -1.8669 4.3244 14.2726 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 28 2 0 0 0 28 52 1 0 0 0 28 29 1 0 0 0 29 31 2 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 M END > ZINC03823410 > -42.6315 > 6.19207e-05 > 1 > ZINC03823410-1470 $$$$ ZINC03823410 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.2486 4.5377 0.7726 C 0 0 0 0 0 0 -1.1270 4.7948 0.8999 C 0 0 0 0 0 0 -2.0565 3.7793 0.6136 C 0 0 0 0 0 0 -1.6165 2.5007 0.2047 C 0 0 0 0 0 0 -0.2248 2.2384 0.0527 C 0 0 0 0 0 0 0.6920 3.2705 0.3511 C 0 0 0 0 0 0 0.3632 0.8980 -0.3973 C 0 0 0 0 0 0 -0.4647 0.1214 -1.2430 O 0 0 0 0 0 0 -2.6052 1.5319 -0.0572 N 0 0 0 0 0 0 -3.3345 1.4222 -1.2232 C 0 0 0 0 0 0 -4.1920 0.3483 -1.0821 C 0 0 0 0 0 0 -3.0209 0.5536 0.7501 C 0 0 0 0 0 0 -2.4740 0.2133 2.4409 S 0 0 0 0 0 0 -3.2447 -0.9863 2.7965 O 0 0 0 0 0 0 -1.0079 0.1928 2.4112 O 0 0 0 0 0 0 -3.0342 1.5944 3.5014 C 0 0 0 0 0 0 -2.6301 1.3185 4.9569 C 0 0 0 0 0 0 -3.0342 2.4395 5.9198 C 0 0 0 0 0 0 -2.6078 2.0641 7.2182 O 0 0 0 0 0 0 -2.8549 2.9227 8.2670 C 0 0 0 0 0 0 -3.5200 4.1700 8.1401 C 0 0 0 0 0 0 -3.7309 4.9872 9.2689 C 0 0 0 0 0 0 -3.2783 4.5631 10.5325 C 0 0 0 0 0 0 -2.6176 3.3273 10.6687 C 0 0 0 0 0 0 -2.4079 2.5124 9.5401 C 0 0 0 0 0 0 -2.1753 2.9527 12.0138 C 0 0 0 0 0 0 -2.3941 3.7604 13.0724 C 0 0 0 0 0 0 -3.0805 5.0454 12.9339 C 0 0 0 0 0 0 -3.3005 5.8104 13.8656 O 0 0 0 0 0 0 -3.4762 5.3641 11.6859 N 0 0 0 0 0 0 -3.9491 6.2475 11.5864 H 0 0 0 0 0 0 0.9677 5.3157 0.9924 H 0 0 0 0 0 0 -1.4638 5.7738 1.2132 H 0 0 0 0 0 0 -3.1110 3.9959 0.7094 H 0 0 0 0 0 0 1.7550 3.0950 0.2568 H 0 0 0 0 0 0 1.2919 1.0882 -0.9383 H 0 0 0 0 0 0 0.6404 0.3101 0.4780 H 0 0 0 0 0 0 0.0600 -0.5986 -1.5729 H 0 0 0 0 0 0 -3.1682 2.0897 -2.0611 H 0 0 0 0 0 0 -4.9120 -0.0763 -1.7722 H 0 0 0 0 0 0 -2.5605 2.5070 3.1440 H 0 0 0 0 0 0 -4.1144 1.6871 3.4059 H 0 0 0 0 0 0 -3.0775 0.3800 5.2892 H 0 0 0 0 0 0 -1.5499 1.1715 5.0133 H 0 0 0 0 0 0 -2.5609 3.3770 5.6230 H 0 0 0 0 0 0 -4.1166 2.5767 5.9027 H 0 0 0 0 0 0 -3.8801 4.5262 7.1880 H 0 0 0 0 0 0 -4.2387 5.9342 9.1577 H 0 0 0 0 0 0 -1.9007 1.5647 9.6469 H 0 0 0 0 0 0 -1.6664 2.0089 12.1414 H 0 0 0 0 0 0 -2.0580 3.4611 14.0541 H 0 0 0 0 0 0 -3.9789 -0.1617 0.1739 N 0 3 0 0 0 0 -4.4029 -0.9704 0.6208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 52 2 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03823410 > 4.66733 > 8.48374e-05 > 1 > ZINC03823410-1471 $$$$ ZINC03824679 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3599 3.8484 3.2053 C 0 0 0 0 0 0 -2.0698 3.2906 3.1157 C 0 0 0 0 0 0 -1.3853 3.3141 1.8829 C 0 0 0 0 0 0 -1.9724 3.9161 0.7529 C 0 0 0 0 0 0 -3.2636 4.4722 0.8502 C 0 0 0 0 0 0 -3.9725 4.4425 2.0770 C 0 0 0 0 0 0 -5.3413 5.0299 2.2170 C 0 0 0 0 0 0 -5.9813 4.9829 3.2686 O 0 0 0 0 0 0 -5.7821 5.6080 1.0737 O 0 0 0 0 0 0 -7.0131 6.2162 1.0169 C 0 0 0 0 0 0 -8.2117 5.4913 1.2075 C 0 0 0 0 0 0 -9.4595 6.1392 1.1103 C 0 0 0 0 0 0 -9.5259 7.5215 0.8169 C 0 0 0 0 0 0 -8.3273 8.2341 0.5966 C 0 0 0 0 0 0 -7.0804 7.5870 0.6969 C 0 0 0 0 0 0 -10.8454 8.2279 0.6850 C 0 0 0 0 0 0 -10.9780 9.1488 -0.1169 O 0 0 0 0 0 0 -11.7861 7.8282 1.5575 N 0 0 0 0 0 0 -13.1334 8.2701 1.6902 C 0 0 0 0 0 0 -13.7937 7.9913 2.9069 C 0 0 0 0 0 0 -15.1322 8.3842 3.1026 C 0 0 0 0 0 0 -15.8281 9.0532 2.0795 C 0 0 0 0 0 0 -15.1852 9.3255 0.8581 C 0 0 0 0 0 0 -13.8462 8.9341 0.6605 C 0 0 0 0 0 0 -16.0418 10.1330 -0.4022 Cl 0 0 0 0 0 0 -15.9170 8.0393 4.5989 Cl 0 0 0 0 0 0 -0.0579 2.7612 1.7683 N 0 0 0 0 0 0 0.2646 1.5204 2.1866 C 0 0 0 0 0 0 1.5394 1.1286 2.1424 N 0 0 0 0 0 0 -3.8800 3.8336 4.1547 H 0 0 0 0 0 0 -1.6164 2.8722 4.0038 H 0 0 0 0 0 0 -1.4544 3.9559 -0.1953 H 0 0 0 0 0 0 -3.7003 4.9258 -0.0294 H 0 0 0 0 0 0 -8.1775 4.4341 1.4275 H 0 0 0 0 0 0 -10.3616 5.5595 1.2440 H 0 0 0 0 0 0 -8.3668 9.2857 0.3455 H 0 0 0 0 0 0 -6.1740 8.1486 0.5233 H 0 0 0 0 0 0 -11.4638 7.1585 2.2370 H 0 0 0 0 0 0 -13.2813 7.4799 3.7088 H 0 0 0 0 0 0 -16.8548 9.3538 2.2289 H 0 0 0 0 0 0 -13.3917 9.1509 -0.2951 H 0 0 0 0 0 0 0.5836 3.2088 1.1284 H 0 0 0 0 0 0 -0.4291 -0.2793 2.9553 H 0 0 0 0 0 0 2.2811 1.7673 1.8829 H 0 0 0 0 0 0 1.8292 0.1991 2.4152 H 0 0 0 0 0 0 -0.6490 0.6521 2.6311 N 0 3 0 0 0 0 -1.6270 0.9202 2.6338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 46 2 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03824679 > 29.2977 > 0.000172718 > 1 > ZINC03824679-1472 $$$$ ZINC03826112 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.2643 3.6510 0.2222 C 0 0 0 0 0 0 -2.0233 4.2171 -0.1723 O 0 0 0 0 0 0 -0.8856 3.4430 -0.0933 C 0 0 0 0 0 0 -0.8896 2.0788 0.2864 C 0 0 0 0 0 0 0.3100 1.3465 0.3391 C 0 0 0 0 0 0 1.5353 1.9653 0.0107 C 0 0 0 0 0 0 1.5433 3.3261 -0.3621 C 0 0 0 0 0 0 0.3397 4.0712 -0.4114 C 0 0 0 0 0 0 0.2866 5.3996 -0.7736 O 0 0 0 0 0 0 1.4895 6.1534 -0.7759 C 0 0 0 0 0 0 2.8348 1.1736 0.0380 C 0 0 1 0 0 0 3.6383 1.8621 -0.2316 H 0 0 0 0 0 0 3.1643 0.5867 1.4323 C 0 0 0 0 0 0 3.2409 1.6525 2.5106 C 0 0 0 0 0 0 4.4370 2.3789 2.7001 C 0 0 0 0 0 0 4.5080 3.3790 3.6888 C 0 0 0 0 0 0 3.3865 3.6571 4.4926 C 0 0 0 0 0 0 2.1941 2.9315 4.3112 C 0 0 0 0 0 0 2.1211 1.9292 3.3253 C 0 0 0 0 0 0 4.0475 -0.3739 -1.5294 C 0 0 0 0 0 0 3.7771 -1.7048 -2.2457 C 0 0 1 0 0 0 3.2551 -1.5270 -3.1889 H 0 0 0 0 0 0 5.0455 -2.5299 -2.5083 C 0 0 0 0 0 0 4.6498 -3.6066 -3.3417 O 0 0 0 0 0 0 5.6060 -4.5147 -3.7424 C 0 0 0 0 0 0 6.9795 -4.4502 -3.3624 C 0 0 0 0 0 0 7.9023 -5.4213 -3.8144 C 0 0 0 0 0 0 7.4269 -6.4469 -4.6454 C 0 0 0 0 0 0 6.1045 -6.5172 -5.0168 C 0 0 0 0 0 0 5.1676 -5.5659 -4.5821 C 0 0 0 0 0 0 5.8813 -7.5659 -5.8023 N 0 0 0 0 0 0 7.1439 -8.1024 -5.8685 N 0 0 3 0 0 0 8.1275 -7.4455 -5.1707 N 0 0 0 0 0 0 7.3398 -8.9389 -6.4039 H 0 0 0 0 0 0 2.9335 -2.4361 -1.3730 O 0 0 0 0 0 0 -4.0463 4.4053 0.1336 H 0 0 0 0 0 0 -3.5424 2.8130 -0.4182 H 0 0 0 0 0 0 -3.2414 3.3223 1.2620 H 0 0 0 0 0 0 -1.8083 1.5739 0.5451 H 0 0 0 0 0 0 0.2674 0.3104 0.6435 H 0 0 0 0 0 0 2.4814 3.8006 -0.6058 H 0 0 0 0 0 0 2.0202 6.0664 0.1734 H 0 0 0 0 0 0 2.1480 5.8494 -1.5901 H 0 0 0 0 0 0 1.2509 7.2068 -0.9236 H 0 0 0 0 0 0 2.4164 -0.1506 1.7283 H 0 0 0 0 0 0 4.1162 0.0554 1.4214 H 0 0 0 0 0 0 5.3118 2.1782 2.0989 H 0 0 0 0 0 0 5.4238 3.9341 3.8372 H 0 0 0 0 0 0 3.4414 4.4243 5.2524 H 0 0 0 0 0 0 1.3351 3.1455 4.9318 H 0 0 0 0 0 0 1.1952 1.3858 3.2018 H 0 0 0 0 0 0 4.5175 0.3499 -2.1975 H 0 0 0 0 0 0 4.7391 -0.5456 -0.7032 H 0 0 0 0 0 0 5.7864 -1.9192 -3.0276 H 0 0 0 0 0 0 5.4854 -2.8854 -1.5743 H 0 0 0 0 0 0 7.3585 -3.6678 -2.7240 H 0 0 0 0 0 0 8.9443 -5.3822 -3.5327 H 0 0 0 0 0 0 4.1352 -5.6429 -4.8886 H 0 0 0 0 0 0 2.9008 -3.3340 -1.6999 H 0 0 0 0 0 0 2.7626 0.1414 -1.0133 N 0 3 0 0 0 0 2.2139 0.5011 -1.7801 H 0 0 0 0 0 0 2.2888 -0.6883 -0.6668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 60 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 33 2 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 34 1 0 0 0 32 33 1 0 0 0 35 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 1 60 1 M END > ZINC03826112 > 11_R_60_6_13_12 > 21_S_35_23_20_22 > 31.6869 > 5.15474e-05 > 1 > 11_R_60_6_13_12 > 21_S_35_23_20_22 > 11_R_60_6_13_12 > 21_S_35_23_20_22 > ZINC03826112-1473 $$$$ ZINC03827737 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.4321 -4.7242 -6.3379 C 0 0 0 0 0 0 -2.6817 -4.4172 -5.7409 O 0 0 0 0 0 0 -2.7611 -3.3953 -4.8854 C 0 0 0 0 0 0 -1.8323 -2.6555 -4.5571 O 0 0 0 0 0 0 -4.1767 -3.2117 -4.3357 C 0 0 0 0 0 0 -4.2478 -2.1710 -3.1999 C 0 0 0 0 0 0 -5.6788 -1.8451 -2.7127 C 0 0 2 0 0 0 -6.1781 -1.3602 -3.5531 H 0 0 0 0 0 0 -5.6982 -0.8295 -1.5432 C 0 0 0 0 0 0 -4.8298 0.4005 -1.7722 C 0 0 0 0 0 0 -5.2789 1.4454 -2.6082 C 0 0 0 0 0 0 -4.4692 2.5776 -2.8285 C 0 0 0 0 0 0 -3.2006 2.6582 -2.2189 C 0 0 0 0 0 0 -2.7523 1.6279 -1.3657 C 0 0 0 0 0 0 -3.5672 0.5007 -1.1476 C 0 0 0 0 0 0 -2.3882 3.8301 -2.4437 N 0 0 0 0 0 0 -1.0905 3.7752 -2.8086 C 0 0 0 0 0 0 -0.3844 4.9054 -2.8762 N 0 0 0 0 0 0 -6.4826 -3.0993 -2.3689 C 0 0 0 0 0 0 -6.0177 -3.9913 -1.3762 C 0 0 0 0 0 0 -6.7559 -5.1458 -1.0538 C 0 0 0 0 0 0 -7.9670 -5.4197 -1.7187 C 0 0 0 0 0 0 -8.4433 -4.5383 -2.7147 C 0 0 0 0 0 0 -7.6974 -3.3801 -3.0376 C 0 0 0 0 0 0 -9.7015 -4.8282 -3.4032 C 0 0 0 0 0 0 -10.7781 -5.2030 -2.7121 N 0 0 0 0 0 0 -0.6886 -4.9724 -5.5792 H 0 0 0 0 0 0 -1.5373 -5.5808 -7.0036 H 0 0 0 0 0 0 -1.0625 -3.8814 -6.9236 H 0 0 0 0 0 0 -4.5374 -4.1808 -3.9914 H 0 0 0 0 0 0 -4.8170 -2.9071 -5.1632 H 0 0 0 0 0 0 -3.7708 -1.2523 -3.5440 H 0 0 0 0 0 0 -3.6437 -2.5238 -2.3627 H 0 0 0 0 0 0 -5.3653 -1.3130 -0.6237 H 0 0 0 0 0 0 -6.7220 -0.5052 -1.3499 H 0 0 0 0 0 0 -6.2488 1.3846 -3.0822 H 0 0 0 0 0 0 -4.8329 3.3683 -3.4701 H 0 0 0 0 0 0 -1.8004 1.6952 -0.8569 H 0 0 0 0 0 0 -3.2186 -0.2864 -0.4928 H 0 0 0 0 0 0 -2.8606 4.7136 -2.5774 H 0 0 0 0 0 0 0.4923 2.5687 -3.3942 H 0 0 0 0 0 0 0.5824 4.9235 -3.1732 H 0 0 0 0 0 0 -0.7704 5.7932 -2.5780 H 0 0 0 0 0 0 -5.0895 -3.7965 -0.8568 H 0 0 0 0 0 0 -6.3874 -5.8245 -0.2955 H 0 0 0 0 0 0 -8.5139 -6.3188 -1.4669 H 0 0 0 0 0 0 -8.0648 -2.6955 -3.7901 H 0 0 0 0 0 0 -10.6347 -4.9041 -5.2465 H 0 0 0 0 0 0 -10.7205 -5.2253 -1.7018 H 0 0 0 0 0 0 -11.6607 -5.4446 -3.1386 H 0 0 0 0 0 0 -0.4806 2.6289 -3.1261 N 0 3 0 0 0 0 -1.0083 1.7635 -3.1252 H 0 0 0 0 0 0 -9.7867 -4.7226 -4.7295 N 0 3 0 0 0 0 -8.9431 -4.5337 -5.2543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 51 2 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 53 2 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 41 51 1 0 0 0 48 53 1 0 0 0 51 52 1 0 0 0 53 54 1 0 0 0 M CHG 2 51 1 53 1 M END > ZINC03827737 > 7_R_19_9_6_8 > 19.5545 > 8.56131e-05 > 1 > 7_R_19_9_6_8 > 7_R_19_9_6_8 > ZINC03827737-1474 $$$$ ZINC03828137 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.3700 3.0774 -3.6876 C 0 0 0 0 0 0 0.0024 2.8429 -3.8980 C 0 0 0 0 0 0 0.9553 3.3134 -2.9730 C 0 0 0 0 0 0 0.5203 4.0227 -1.8327 C 0 0 0 0 0 0 -0.8525 4.2568 -1.6226 C 0 0 0 0 0 0 -1.8075 3.7863 -2.5482 C 0 0 0 0 0 0 -3.2903 4.0466 -2.3149 C 0 0 0 0 0 0 -4.0860 2.7371 -2.1423 C 0 0 0 0 0 0 -5.5759 3.0156 -1.8813 C 0 0 0 0 0 0 -6.1836 3.8861 -2.9931 C 0 0 0 0 0 0 -5.3953 5.1942 -3.1678 C 0 0 0 0 0 0 -3.9053 4.9171 -3.4294 C 0 0 0 0 0 0 2.2590 3.0748 -3.2013 N 0 0 0 0 0 0 3.4000 3.5323 -2.4213 C 0 0 0 0 0 0 4.7176 2.9844 -2.9743 C 0 0 0 0 0 0 4.7382 2.2263 -3.9512 O 0 0 0 0 0 0 6.0073 3.3801 -2.2525 C 0 0 0 0 0 0 6.2562 2.3463 -1.1874 C 0 0 0 0 0 0 6.2789 2.5618 0.1681 C 0 0 0 0 0 0 6.5165 1.3579 0.8128 N 0 0 0 0 0 0 6.5688 1.2705 1.8192 H 0 0 0 0 0 0 6.6607 0.3333 -0.0975 C 0 0 0 0 0 0 6.5170 0.9433 -1.3770 C 0 0 0 0 0 0 6.6352 0.1076 -2.5098 C 0 0 0 0 0 0 6.8398 -1.2808 -2.3829 C 0 0 0 0 0 0 6.9737 -1.8606 -1.1021 C 0 0 0 0 0 0 6.8935 -1.0468 0.0459 C 0 0 0 0 0 0 6.8827 -2.0973 -3.5886 C 0 0 0 0 0 0 7.8149 -3.0468 -3.7226 N 0 0 0 0 0 0 -2.0868 2.7119 -4.4080 H 0 0 0 0 0 0 0.3112 2.3006 -4.7790 H 0 0 0 0 0 0 1.2259 4.3971 -1.1072 H 0 0 0 0 0 0 -1.1670 4.8029 -0.7453 H 0 0 0 0 0 0 -3.3807 4.6053 -1.3818 H 0 0 0 0 0 0 -3.9884 2.1161 -3.0332 H 0 0 0 0 0 0 -3.6713 2.1579 -1.3163 H 0 0 0 0 0 0 -5.6920 3.5172 -0.9195 H 0 0 0 0 0 0 -6.1227 2.0749 -1.8047 H 0 0 0 0 0 0 -7.2268 4.1080 -2.7641 H 0 0 0 0 0 0 -6.1871 3.3317 -3.9328 H 0 0 0 0 0 0 -5.5022 5.8084 -2.2725 H 0 0 0 0 0 0 -5.8155 5.7749 -3.9899 H 0 0 0 0 0 0 -3.3643 5.8615 -3.5028 H 0 0 0 0 0 0 -3.7966 4.4249 -4.3963 H 0 0 0 0 0 0 2.5231 2.6037 -4.0582 H 0 0 0 0 0 0 3.4345 4.6223 -2.4268 H 0 0 0 0 0 0 3.2928 3.2083 -1.3855 H 0 0 0 0 0 0 6.8279 3.4166 -2.9688 H 0 0 0 0 0 0 5.8971 4.3774 -1.8265 H 0 0 0 0 0 0 6.1382 3.4774 0.7299 H 0 0 0 0 0 0 6.5554 0.5592 -3.4868 H 0 0 0 0 0 0 7.1140 -2.9265 -0.9894 H 0 0 0 0 0 0 6.9883 -1.4792 1.0322 H 0 0 0 0 0 0 5.9409 -2.3734 -5.4320 H 0 0 0 0 0 0 8.5116 -3.1229 -2.9909 H 0 0 0 0 0 0 7.8957 -3.6572 -4.5217 H 0 0 0 0 0 0 5.9856 -1.8753 -4.5564 N 0 3 0 0 0 0 5.2948 -1.1498 -4.3860 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 57 2 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 54 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03828137 > 3.78623 > 0.000114614 > 1 > ZINC03828137-1475 $$$$ ZINC03828707 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.8621 7.2812 0.1231 C 0 0 0 0 0 0 -2.4803 6.8223 0.5387 C 0 0 0 0 0 0 -1.3366 7.2645 -0.1490 C 0 0 0 0 0 0 -0.0752 6.8218 0.2827 C 0 0 0 0 0 0 0.0942 5.9773 1.3217 N 0 0 0 0 0 0 -1.0057 5.5572 1.9906 C 0 0 0 0 0 0 -2.3096 5.9536 1.6317 C 0 0 0 0 0 0 -0.7667 4.6481 3.1916 C 0 0 0 0 0 0 -0.3512 3.2244 2.7972 C 0 0 0 0 0 0 -0.8946 2.2614 3.3394 O 0 0 0 0 0 0 0.6204 3.1182 1.8729 N 0 0 0 0 0 0 1.2071 1.9517 1.3180 C 0 0 0 0 0 0 1.2709 0.7173 2.0057 C 0 0 0 0 0 0 1.8780 -0.4012 1.4055 C 0 0 0 0 0 0 2.4329 -0.2997 0.1131 C 0 0 0 0 0 0 2.3907 0.9353 -0.5674 C 0 0 0 0 0 0 1.7861 2.0548 0.0363 C 0 0 0 0 0 0 3.0568 -1.5149 -0.5397 C 0 0 0 0 0 0 1.9886 -2.3932 -1.2103 C 0 0 0 0 0 0 1.6209 -4.4585 -2.5517 C 0 0 0 0 0 0 2.4033 -5.4581 -3.4165 C 0 0 1 0 0 0 2.9319 -6.1722 -2.7807 H 0 0 0 0 0 0 1.4886 -6.2348 -4.3448 C 0 0 0 0 0 0 1.0771 -5.6853 -5.5807 C 0 0 0 0 0 0 0.2203 -6.4109 -6.4320 C 0 0 0 0 0 0 -0.2311 -7.6896 -6.0516 C 0 0 0 0 0 0 0.1757 -8.2405 -4.8230 C 0 0 0 0 0 0 1.0329 -7.5177 -3.9715 C 0 0 0 0 0 0 -1.0612 -8.4051 -6.8599 O 0 0 0 0 0 0 3.3772 -4.7000 -4.1083 O 0 0 0 0 0 0 -4.6027 6.5038 0.3128 H 0 0 0 0 0 0 -4.1469 8.1714 0.6843 H 0 0 0 0 0 0 -3.8908 7.5215 -0.9399 H 0 0 0 0 0 0 -1.4145 7.9404 -0.9881 H 0 0 0 0 0 0 0.8219 7.1461 -0.2238 H 0 0 0 0 0 0 -3.1649 5.6029 2.1926 H 0 0 0 0 0 0 -1.6682 4.6005 3.8031 H 0 0 0 0 0 0 0.0111 5.0807 3.8210 H 0 0 0 0 0 0 0.8801 4.0106 1.4619 H 0 0 0 0 0 0 0.8636 0.6137 3.0013 H 0 0 0 0 0 0 1.9104 -1.3307 1.9552 H 0 0 0 0 0 0 2.8194 1.0415 -1.5536 H 0 0 0 0 0 0 1.7607 2.9955 -0.4961 H 0 0 0 0 0 0 3.7998 -1.1835 -1.2675 H 0 0 0 0 0 0 3.5998 -2.0756 0.2233 H 0 0 0 0 0 0 1.2470 -2.7025 -0.4711 H 0 0 0 0 0 0 1.4580 -1.8078 -1.9640 H 0 0 0 0 0 0 0.9613 -4.9740 -1.8513 H 0 0 0 0 0 0 0.9888 -3.8416 -3.1940 H 0 0 0 0 0 0 1.4124 -4.7051 -5.8890 H 0 0 0 0 0 0 -0.0856 -5.9793 -7.3745 H 0 0 0 0 0 0 -0.1721 -9.2239 -4.5377 H 0 0 0 0 0 0 1.3330 -7.9663 -3.0354 H 0 0 0 0 0 0 -1.2702 -7.9947 -7.6854 H 0 0 0 0 0 0 3.7677 -5.2636 -4.7706 H 0 0 0 0 0 0 2.5800 -3.5917 -1.8396 N 0 3 0 0 0 0 3.0851 -4.1404 -1.1604 H 0 0 0 0 0 0 3.2333 -3.3285 -2.5729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 30 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03828707 > 21_R_30_20_23_22 > -11.6161 > 8.07717e-05 > 1 > 21_R_30_20_23_22 > 21_R_30_20_23_22 > ZINC03828707-1476 $$$$ ZINC03828708 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.6403 6.9753 -0.0671 C 0 0 0 0 0 0 -1.3585 7.4474 -0.3936 C 0 0 0 0 0 0 -0.2499 6.9042 0.2751 C 0 0 0 0 0 0 -0.3551 5.9359 1.2094 N 0 0 0 0 0 0 -1.5912 5.4853 1.5299 C 0 0 0 0 0 0 -2.7591 5.9765 0.9145 C 0 0 0 0 0 0 -1.6685 4.4304 2.6286 C 0 0 0 0 0 0 -1.1901 3.0464 2.1699 C 0 0 0 0 0 0 -1.8723 2.0535 2.4247 O 0 0 0 0 0 0 -0.0147 3.0046 1.5167 N 0 0 0 0 0 0 0.6733 1.8850 0.9815 C 0 0 0 0 0 0 0.5379 0.5758 1.4995 C 0 0 0 0 0 0 1.2576 -0.4920 0.9321 C 0 0 0 0 0 0 2.1244 -0.2652 -0.1567 C 0 0 0 0 0 0 2.2790 1.0428 -0.6622 C 0 0 0 0 0 0 1.5611 2.1112 -0.0906 C 0 0 0 0 0 0 2.8717 -1.4242 -0.7819 C 0 0 0 0 0 0 1.9825 -2.1848 -1.7785 C 0 0 0 0 0 0 1.8838 -4.1467 -3.3096 C 0 0 0 0 0 0 2.6308 -5.4595 -3.5917 C 0 0 2 0 0 0 3.5216 -5.2643 -4.1930 H 0 0 0 0 0 0 1.7602 -6.4553 -4.3343 C 0 0 0 0 0 0 0.7904 -7.2136 -3.6408 C 0 0 0 0 0 0 -0.0216 -8.1305 -4.3350 C 0 0 0 0 0 0 0.1297 -8.2991 -5.7231 C 0 0 0 0 0 0 1.0964 -7.5489 -6.4207 C 0 0 0 0 0 0 1.9090 -6.6292 -5.7281 C 0 0 0 0 0 0 -0.6658 -9.1907 -6.3762 O 0 0 0 0 0 0 3.0613 -5.9407 -2.3330 O 0 0 0 0 0 0 -3.5168 7.3753 -0.5561 H 0 0 0 0 0 0 -1.2265 8.2197 -1.1371 H 0 0 0 0 0 0 0.7488 7.2474 0.0488 H 0 0 0 0 0 0 -3.7347 5.6023 1.1921 H 0 0 0 0 0 0 -2.6934 4.3514 2.9924 H 0 0 0 0 0 0 -1.0633 4.7492 3.4774 H 0 0 0 0 0 0 0.3595 3.9250 1.3049 H 0 0 0 0 0 0 -0.1110 0.3743 2.3399 H 0 0 0 0 0 0 1.1327 -1.4811 1.3488 H 0 0 0 0 0 0 2.9463 1.2448 -1.4877 H 0 0 0 0 0 0 1.6891 3.1087 -0.4874 H 0 0 0 0 0 0 3.7694 -1.0436 -1.2722 H 0 0 0 0 0 0 3.2122 -2.0854 0.0171 H 0 0 0 0 0 0 1.0893 -2.5479 -1.2658 H 0 0 0 0 0 0 1.6422 -1.5052 -2.5623 H 0 0 0 0 0 0 0.9252 -4.3700 -2.8364 H 0 0 0 0 0 0 1.6676 -3.6083 -4.2341 H 0 0 0 0 0 0 0.6577 -7.1033 -2.5739 H 0 0 0 0 0 0 -0.7634 -8.7109 -3.8037 H 0 0 0 0 0 0 1.2216 -7.6737 -7.4870 H 0 0 0 0 0 0 2.6463 -6.0663 -6.2824 H 0 0 0 0 0 0 -0.4917 -9.2831 -7.3008 H 0 0 0 0 0 0 3.3500 -6.8420 -2.4485 H 0 0 0 0 0 0 2.6954 -3.3248 -2.3907 N 0 3 0 0 0 0 2.9744 -3.9967 -1.6799 H 0 0 0 0 0 0 3.5300 -3.0155 -2.8647 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03828708 > 20_S_29_19_22_21 > -12.8192 > 6.16266e-05 > 1 > 20_S_29_19_22_21 > 20_S_29_19_22_21 > ZINC03828708-1477 $$$$ ZINC03828711 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.1809 -0.4195 1.1962 C 0 0 0 0 0 0 0.4471 0.6949 1.6433 C 0 0 0 0 0 0 0.4233 1.8872 0.8826 C 0 0 0 0 0 0 1.1685 1.9550 -0.3127 C 0 0 0 0 0 0 1.9006 0.8395 -0.7630 C 0 0 0 0 0 0 1.9037 -0.3552 -0.0130 C 0 0 0 0 0 0 2.6645 -1.5677 -0.5059 C 0 0 0 0 0 0 1.7445 -2.5173 -1.2894 C 0 0 0 0 0 0 1.6626 -4.6469 -2.5771 C 0 0 0 0 0 0 2.6044 -5.6440 -3.2684 C 0 0 1 0 0 0 3.0556 -6.3097 -2.5290 H 0 0 0 0 0 0 1.8718 -6.4943 -4.2892 C 0 0 0 0 0 0 1.6331 -6.0100 -5.5958 C 0 0 0 0 0 0 0.9440 -6.8039 -6.5340 C 0 0 0 0 0 0 0.4884 -8.0860 -6.1705 C 0 0 0 0 0 0 0.7236 -8.5721 -4.8718 C 0 0 0 0 0 0 1.4132 -7.7811 -3.9332 C 0 0 0 0 0 0 -0.1814 -8.8670 -7.0627 O 0 0 0 0 0 0 3.6439 -4.8713 -3.8378 O 0 0 0 0 0 0 -0.2876 3.0486 1.2806 N 0 0 0 0 0 0 -1.3811 3.1519 2.0577 C 0 0 0 0 0 0 -1.9423 2.1948 2.5901 O 0 0 0 0 0 0 -1.9291 4.5678 2.2821 C 0 0 0 0 0 0 -2.0056 5.3615 1.0025 C 0 0 0 0 0 0 -3.1354 5.6659 0.2808 C 0 0 0 0 0 0 -2.7770 6.6093 -1.1409 S 0 0 0 0 0 0 -1.0829 6.5609 -0.6881 C 0 0 0 0 0 0 -0.8370 5.8883 0.4324 N 0 0 0 0 0 0 -0.1015 7.1642 -1.4377 N 0 0 0 0 0 0 1.1785 -1.3171 1.7976 H 0 0 0 0 0 0 -0.0890 0.6208 2.5787 H 0 0 0 0 0 0 1.1742 2.8642 -0.8983 H 0 0 0 0 0 0 2.4557 0.9177 -1.6868 H 0 0 0 0 0 0 3.4974 -1.2336 -1.1272 H 0 0 0 0 0 0 3.1045 -2.0735 0.3554 H 0 0 0 0 0 0 0.9107 -2.8290 -0.6572 H 0 0 0 0 0 0 1.3139 -1.9856 -2.1405 H 0 0 0 0 0 0 0.9233 -5.1634 -1.9623 H 0 0 0 0 0 0 1.1136 -4.0830 -3.3342 H 0 0 0 0 0 0 1.9743 -5.0283 -5.8926 H 0 0 0 0 0 0 0.7693 -6.4217 -7.5298 H 0 0 0 0 0 0 0.3737 -9.5585 -4.5995 H 0 0 0 0 0 0 1.5838 -8.1807 -2.9438 H 0 0 0 0 0 0 -0.2778 -8.4970 -7.9273 H 0 0 0 0 0 0 4.1512 -5.4421 -4.4085 H 0 0 0 0 0 0 -0.0136 3.9239 0.8474 H 0 0 0 0 0 0 -2.9139 4.4926 2.7444 H 0 0 0 0 0 0 -1.2913 5.0723 3.0083 H 0 0 0 0 0 0 -4.1585 5.3937 0.4956 H 0 0 0 0 0 0 -0.3965 7.8658 -2.1004 H 0 0 0 0 0 0 0.7655 7.3676 -0.9649 H 0 0 0 0 0 0 2.4689 -3.7128 -1.7674 N 0 3 0 0 0 0 2.8840 -4.2124 -0.9957 H 0 0 0 0 0 0 3.2165 -3.4502 -2.4045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03828711 > 10_R_19_9_12_11 > -11.1891 > 5.8743e-05 > 1 > 10_R_19_9_12_11 > 10_R_19_9_12_11 > ZINC03828711-1478 $$$$ ZINC03828712 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.4973 5.4275 -1.7217 C 0 0 0 0 0 0 -3.2326 6.0253 -1.8480 C 0 0 0 0 0 0 -2.2252 5.6694 -0.9372 C 0 0 0 0 0 0 -2.4092 4.7661 0.0487 N 0 0 0 0 0 0 -3.6301 4.1945 0.1753 C 0 0 0 0 0 0 -4.7005 4.4956 -0.6894 C 0 0 0 0 0 0 -3.8093 3.2199 1.3346 C 0 0 0 0 0 0 -3.1114 1.8730 1.1026 C 0 0 0 0 0 0 -3.7233 0.8272 1.3223 O 0 0 0 0 0 0 -1.8351 1.9243 0.6804 N 0 0 0 0 0 0 -0.9449 0.8598 0.3844 C 0 0 0 0 0 0 -1.0438 -0.4190 0.9810 C 0 0 0 0 0 0 -0.1216 -1.4302 0.6538 C 0 0 0 0 0 0 0.9135 -1.1759 -0.2693 C 0 0 0 0 0 0 1.0289 0.1046 -0.8500 C 0 0 0 0 0 0 0.1073 1.1167 -0.5189 C 0 0 0 0 0 0 1.8835 -2.2778 -0.6400 C 0 0 0 0 0 0 1.3034 -3.1800 -1.7407 C 0 0 0 0 0 0 1.7211 -5.2074 -3.1209 C 0 0 0 0 0 0 2.6333 -6.4423 -3.1649 C 0 0 2 0 0 0 3.6146 -6.1688 -3.5602 H 0 0 0 0 0 0 2.0589 -7.5226 -4.0628 C 0 0 0 0 0 0 1.3451 -8.6272 -3.5445 C 0 0 0 0 0 0 0.8176 -9.6007 -4.4164 C 0 0 0 0 0 0 0.9818 -9.4656 -5.8093 C 0 0 0 0 0 0 1.6698 -8.3545 -6.3363 C 0 0 0 0 0 0 2.2263 -7.3988 -5.4561 C 0 0 0 0 0 0 1.7705 -8.2849 -7.7483 N 0 0 0 0 0 0 2.0738 -7.2361 -8.5278 C 0 0 0 0 0 0 2.3720 -6.1133 -8.1208 O 0 0 0 0 0 0 0.4725 -10.4012 -6.6653 O 0 0 0 0 0 0 2.8142 -6.8512 -1.8222 O 0 0 0 0 0 0 -5.2983 5.6825 -2.4005 H 0 0 0 0 0 0 -3.0393 6.7516 -2.6237 H 0 0 0 0 0 0 -1.2428 6.1128 -1.0057 H 0 0 0 0 0 0 -5.6669 4.0278 -0.5636 H 0 0 0 0 0 0 -4.8715 3.0462 1.5094 H 0 0 0 0 0 0 -3.4154 3.6685 2.2467 H 0 0 0 0 0 0 -1.5246 2.8652 0.4559 H 0 0 0 0 0 0 -1.8202 -0.6393 1.6997 H 0 0 0 0 0 0 -0.2235 -2.3974 1.1245 H 0 0 0 0 0 0 1.8201 0.3278 -1.5513 H 0 0 0 0 0 0 0.2073 2.0935 -0.9714 H 0 0 0 0 0 0 2.8244 -1.8275 -0.9611 H 0 0 0 0 0 0 2.1080 -2.8565 0.2580 H 0 0 0 0 0 0 0.3575 -3.6072 -1.4013 H 0 0 0 0 0 0 1.0800 -2.5827 -2.6269 H 0 0 0 0 0 0 0.7087 -5.5165 -2.8522 H 0 0 0 0 0 0 1.6612 -4.7257 -4.0989 H 0 0 0 0 0 0 1.1916 -8.7425 -2.4807 H 0 0 0 0 0 0 0.2819 -10.4451 -4.0066 H 0 0 0 0 0 0 2.7852 -6.5597 -5.8405 H 0 0 0 0 0 0 1.4664 -9.1302 -8.2135 H 0 0 0 0 0 0 2.0121 -7.5148 -9.5910 H 0 0 0 0 0 0 0.0232 -11.1162 -6.2383 H 0 0 0 0 0 0 3.2887 -7.6772 -1.8291 H 0 0 0 0 0 0 2.2323 -4.2700 -2.1030 N 0 3 0 0 0 0 2.4080 -4.8735 -1.3044 H 0 0 0 0 0 0 3.1177 -3.8977 -2.4113 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 57 59 1 0 0 0 M CHG 1 57 1 M END > ZINC03828712 > 20_S_32_19_22_21 > -32.4585 > 5.78073e-05 > 1 > 20_S_32_19_22_21 > 20_S_32_19_22_21 > ZINC03828712-1479 $$$$ ZINC03828845 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.0797 -3.1831 1.3174 C 0 0 0 0 0 0 2.6234 -2.8012 -0.1032 C 0 0 1 0 0 0 3.3945 -2.2197 -0.6096 H 0 0 0 0 0 0 2.3310 -4.0469 -0.9693 C 0 0 1 0 0 0 1.5562 -4.6429 -0.4837 H 0 0 0 0 0 0 1.8723 -3.6847 -2.3959 C 0 0 0 0 0 0 1.4312 -4.9046 -3.2232 C 0 0 0 0 0 0 0.9506 -4.5174 -4.6105 C 0 0 0 0 0 0 -0.3596 -4.0469 -4.8157 C 0 0 0 0 0 0 -0.7550 -3.7021 -6.1183 C 0 0 0 0 0 0 0.1749 -3.8434 -7.1622 C 0 0 0 0 0 0 1.4295 -4.2944 -6.9749 N 0 0 0 0 0 0 1.8044 -4.6255 -5.7253 C 0 0 0 0 0 0 3.5027 -4.8361 -1.0670 O 0 0 0 0 0 0 1.4060 -2.0667 -0.0095 O 0 0 0 0 0 0 1.4292 -0.7159 0.2680 C 0 0 0 0 0 0 2.5966 0.0398 0.5346 C 0 0 0 0 0 0 2.5086 1.4196 0.8038 C 0 0 0 0 0 0 1.2609 2.0823 0.8125 C 0 0 0 0 0 0 0.1004 1.3224 0.5521 C 0 0 0 0 0 0 0.1857 -0.0567 0.2827 C 0 0 0 0 0 0 1.1548 3.5134 1.0994 C 0 0 0 0 0 0 0.0762 4.2168 1.5801 C 0 0 0 0 0 0 0.3368 5.6122 1.7285 C 0 0 0 0 0 0 1.6059 5.9583 1.3491 C 0 0 0 0 0 0 2.5193 4.5756 0.8134 S 0 0 0 0 0 0 2.3258 7.5820 1.4050 S 0 0 0 0 0 0 3.7438 7.4181 1.7481 O 0 0 0 0 0 0 1.8926 8.3159 0.2098 O 0 0 0 0 0 0 1.5876 8.3185 2.7448 N 0 0 0 0 0 0 2.3324 -3.8054 1.8098 H 0 0 0 0 0 0 4.0137 -3.7447 1.2975 H 0 0 0 0 0 0 3.2398 -2.3074 1.9445 H 0 0 0 0 0 0 1.0317 -2.9924 -2.3326 H 0 0 0 0 0 0 2.6633 -3.1459 -2.9188 H 0 0 0 0 0 0 2.2543 -5.6151 -3.3147 H 0 0 0 0 0 0 0.6305 -5.4359 -2.7072 H 0 0 0 0 0 0 -1.0491 -3.9494 -3.9898 H 0 0 0 0 0 0 -1.7509 -3.3360 -6.3178 H 0 0 0 0 0 0 -0.0965 -3.5868 -8.1756 H 0 0 0 0 0 0 2.8176 -4.9826 -5.6118 H 0 0 0 0 0 0 4.1969 -4.3075 -1.4306 H 0 0 0 0 0 0 3.5763 -0.4106 0.5485 H 0 0 0 0 0 0 3.4176 1.9632 1.0129 H 0 0 0 0 0 0 -0.8697 1.7957 0.5474 H 0 0 0 0 0 0 -0.7152 -0.6177 0.0819 H 0 0 0 0 0 0 -0.8812 3.7860 1.8347 H 0 0 0 0 0 0 -0.3976 6.3129 2.0976 H 0 0 0 0 0 0 2.0145 7.9390 3.5862 H 0 0 0 0 0 0 1.7562 9.3195 2.6790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03828845 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > -50.1893 > 9.96553e-05 > 1 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > ZINC03828845-1480 $$$$ ZINC03828849 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8841 3.8330 -0.0762 C 0 0 0 0 0 0 1.4203 3.3694 0.0428 C 0 0 1 0 0 0 0.8506 3.6710 -0.8367 H 0 0 0 0 0 0 1.3099 1.8334 0.1680 C 0 0 1 0 0 0 1.8715 1.5072 1.0452 H 0 0 0 0 0 0 -0.1492 1.3511 0.2922 C 0 0 0 0 0 0 -0.2726 -0.1581 0.5643 C 0 0 0 0 0 0 -1.7169 -0.5982 0.7239 C 0 0 0 0 0 0 -2.3799 -0.4660 1.9580 C 0 0 0 0 0 0 -3.7160 -0.8880 2.0532 C 0 0 0 0 0 0 -4.3335 -1.4261 0.9114 C 0 0 0 0 0 0 -3.7061 -1.5570 -0.2726 N 0 0 0 0 0 0 -2.4249 -1.1538 -0.3594 C 0 0 0 0 0 0 1.8817 1.2271 -0.9768 O 0 0 0 0 0 0 0.8609 3.9234 1.2304 O 0 0 0 0 0 0 0.3770 5.2151 1.2341 C 0 0 0 0 0 0 0.4277 6.1056 0.1332 C 0 0 0 0 0 0 -0.1014 7.4067 0.2415 C 0 0 0 0 0 0 -0.6906 7.8466 1.4463 C 0 0 0 0 0 0 -0.7356 6.9623 2.5439 C 0 0 0 0 0 0 -0.2080 5.6615 2.4348 C 0 0 0 0 0 0 -1.2403 9.2003 1.5693 C 0 0 0 0 0 0 -1.8600 9.8633 0.4617 C 0 0 0 0 0 0 -2.3097 11.1207 0.7631 C 0 0 0 0 0 0 -2.0059 11.5323 2.4261 S 0 0 0 0 0 0 -1.2515 9.9823 2.6995 C 0 0 0 0 0 0 -3.1496 12.2337 -0.3390 S 0 0 0 0 0 0 -4.0961 13.0161 0.4655 O 0 0 0 0 0 0 -2.1436 12.8699 -1.1980 O 0 0 0 0 0 0 -4.0818 11.2141 -1.3258 N 0 0 0 0 0 0 3.4686 3.4924 0.7785 H 0 0 0 0 0 0 3.3551 3.4363 -0.9756 H 0 0 0 0 0 0 2.9670 4.9180 -0.1166 H 0 0 0 0 0 0 -0.7091 1.6149 -0.6057 H 0 0 0 0 0 0 -0.6304 1.8864 1.1118 H 0 0 0 0 0 0 0.1870 -0.7261 -0.2461 H 0 0 0 0 0 0 0.2797 -0.4210 1.4674 H 0 0 0 0 0 0 -1.8753 -0.0468 2.8163 H 0 0 0 0 0 0 -4.2603 -0.8032 2.9817 H 0 0 0 0 0 0 -5.3599 -1.7599 0.9501 H 0 0 0 0 0 0 -1.9529 -1.2731 -1.3237 H 0 0 0 0 0 0 1.4445 1.5571 -1.7472 H 0 0 0 0 0 0 0.8754 5.8242 -0.8067 H 0 0 0 0 0 0 -0.0367 8.0703 -0.6081 H 0 0 0 0 0 0 -1.1852 7.2730 3.4752 H 0 0 0 0 0 0 -0.2534 4.9944 3.2831 H 0 0 0 0 0 0 -1.9651 9.4132 -0.5142 H 0 0 0 0 0 0 -0.8519 9.7482 3.6755 H 0 0 0 0 0 0 -4.8794 10.8944 -0.7815 H 0 0 0 0 0 0 -4.3928 11.7589 -2.1265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03828849 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > -51.2424 > 7.0047e-05 > 1 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > 2_S_15_4_1_3 > 4_R_14_2_6_5 > ZINC03828849-1481 $$$$ ZINC03829133 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.3828 0.8918 1.9496 C 0 0 0 0 0 0 -1.0822 1.9137 1.0284 C 0 0 0 0 0 0 0.1696 1.9355 0.3830 C 0 0 0 0 0 0 1.1279 0.9356 0.6549 C 0 0 0 0 0 0 0.8210 -0.0872 1.5778 C 0 0 0 0 0 0 -0.4307 -0.1090 2.2236 C 0 0 0 0 0 0 2.3286 0.9578 0.0379 N 0 0 0 0 0 0 2.4308 0.5481 -1.2441 C 0 0 0 0 0 0 2.4470 -0.8292 -1.5515 C 0 0 0 0 0 0 2.5575 -1.2569 -2.8890 C 0 0 0 0 0 0 2.6524 -0.3094 -3.9267 C 0 0 0 0 0 0 2.6348 1.0663 -3.6254 C 0 0 0 0 0 0 2.5244 1.4937 -2.2877 C 0 0 0 0 0 0 3.4201 1.3866 0.6997 C 0 0 0 0 0 0 3.6323 2.7656 0.9032 C 0 0 0 0 0 0 4.7784 3.2160 1.5855 C 0 0 0 0 0 0 5.7274 2.2874 2.0660 C 0 0 0 0 0 0 5.5094 0.9056 1.8751 C 0 0 0 0 0 0 4.3612 0.4598 1.1931 C 0 0 0 0 0 0 6.9809 2.7662 2.7721 C 0 0 0 0 0 0 9.4440 2.7493 2.5951 C 0 0 0 0 0 0 10.6521 2.5307 1.6515 C 0 0 1 0 0 0 10.5539 1.5426 1.1965 H 0 0 0 0 0 0 10.6314 3.5849 0.5226 C 0 0 2 0 0 0 10.8134 4.5780 0.9406 H 0 0 0 0 0 0 9.2778 3.5415 -0.2063 C 0 0 1 0 0 0 9.1609 2.5944 -0.7389 H 0 0 0 0 0 0 8.1058 3.7265 0.7743 C 0 0 0 0 0 0 9.2506 4.5900 -1.1435 O 0 0 0 0 0 0 11.6285 3.2948 -0.4326 O 0 0 0 0 0 0 11.9831 2.5407 2.4315 C 0 0 0 0 0 0 11.9265 1.5682 3.4561 O 0 0 0 0 0 0 -2.3450 0.8731 2.4420 H 0 0 0 0 0 0 -1.8138 2.6788 0.8128 H 0 0 0 0 0 0 0.3898 2.7186 -0.3269 H 0 0 0 0 0 0 1.5440 -0.8601 1.7905 H 0 0 0 0 0 0 -0.6620 -0.8960 2.9265 H 0 0 0 0 0 0 2.3652 -1.5613 -0.7619 H 0 0 0 0 0 0 2.5615 -2.3124 -3.1190 H 0 0 0 0 0 0 2.7299 -0.6380 -4.9536 H 0 0 0 0 0 0 2.6984 1.7939 -4.4213 H 0 0 0 0 0 0 2.5041 2.5497 -2.0644 H 0 0 0 0 0 0 2.9071 3.4781 0.5358 H 0 0 0 0 0 0 4.9114 4.2788 1.7307 H 0 0 0 0 0 0 6.2067 0.1696 2.2495 H 0 0 0 0 0 0 4.1956 -0.5983 1.0464 H 0 0 0 0 0 0 6.8410 3.7758 3.1640 H 0 0 0 0 0 0 7.1400 2.1193 3.6372 H 0 0 0 0 0 0 9.5463 3.6993 3.1233 H 0 0 0 0 0 0 9.4329 1.9703 3.3596 H 0 0 0 0 0 0 7.1707 3.6498 0.2176 H 0 0 0 0 0 0 8.1311 4.7286 1.2071 H 0 0 0 0 0 0 9.7746 4.3395 -1.8948 H 0 0 0 0 0 0 11.8353 4.0842 -0.9177 H 0 0 0 0 0 0 12.8168 2.3071 1.7659 H 0 0 0 0 0 0 12.1852 3.5210 2.8666 H 0 0 0 0 0 0 12.8000 1.4348 3.8074 H 0 0 0 0 0 0 8.1522 2.7123 1.8612 N 0 3 2 0 0 0 8.0965 1.8067 1.4146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 58 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03829133 > 22_R_24_31_21_23 > 24_R_30_26_22_25 > 26_R_29_24_28_27 > 58_S_28_20_21_59 > 37.3087 > 0.000107219 > 1 > 22_R_24_31_21_23 > 24_R_30_26_22_25 > 26_R_29_24_28_27 > 58_S_28_20_21_59 > 22_R_24_31_21_23 > 24_R_30_26_22_25 > 26_R_29_24_28_27 > 58_S_28_20_21_59 > ZINC03829133-1482 $$$$ ZINC03839234 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.9177 16.6566 -8.7314 C 0 0 0 0 0 0 2.3488 15.3597 -8.3203 C 0 0 0 0 0 0 2.2939 15.1747 -6.9628 C 0 0 0 0 0 0 1.7161 16.6193 -6.1560 S 0 0 0 0 0 0 1.5429 17.4511 -7.6789 C 0 0 0 0 0 0 2.6591 13.9901 -6.1546 C 0 0 0 0 0 0 3.2399 13.0400 -6.6749 O 0 0 0 0 0 0 2.3019 13.9906 -4.8635 N 0 0 0 0 0 0 2.5616 12.8980 -3.9347 C 0 0 1 0 0 0 3.5575 12.4822 -4.1067 H 0 0 0 0 0 0 2.4706 13.3473 -2.4853 C 0 0 0 0 0 0 1.9660 12.1148 -1.7055 C 0 0 1 0 0 0 2.8235 11.5447 -1.3450 H 0 0 0 0 0 0 1.0970 12.5050 -0.4910 C 0 0 0 0 0 0 0.9954 13.6784 -0.1464 O 0 0 0 0 0 0 0.4787 11.5637 0.2244 N 0 0 0 0 0 0 0.5903 10.1631 0.0842 C 0 0 0 0 0 0 0.6131 9.4157 1.2794 C 0 0 0 0 0 0 0.6875 8.0124 1.2463 C 0 0 0 0 0 0 0.7197 7.3205 0.0188 C 0 0 0 0 0 0 0.6752 8.0761 -1.1724 C 0 0 0 0 0 0 0.6187 9.4893 -1.1661 C 0 0 0 0 0 0 0.5195 10.1897 -2.4966 C 0 0 0 0 0 0 -0.1261 9.6656 -3.4048 O 0 0 0 0 0 0 1.2723 11.2912 -2.7031 N 0 0 0 0 0 0 1.5244 11.7784 -4.0598 C 0 0 0 0 0 0 0.7898 5.8470 -0.0200 C 0 0 0 0 0 0 0.0403 5.0608 0.8838 C 0 0 0 0 0 0 0.1073 3.6544 0.8492 C 0 0 0 0 0 0 0.9305 3.0040 -0.0925 C 0 0 0 0 0 0 1.6799 3.7784 -1.0004 C 0 0 0 0 0 0 1.6088 5.1848 -0.9621 C 0 0 0 0 0 0 1.0019 1.4875 -0.1478 C 0 0 0 0 0 0 0.8644 0.8735 1.1183 O 0 0 0 0 0 0 1.9011 16.9541 -9.7704 H 0 0 0 0 0 0 2.6833 14.6054 -9.0184 H 0 0 0 0 0 0 1.1809 18.4695 -7.7021 H 0 0 0 0 0 0 1.8178 14.8053 -4.5194 H 0 0 0 0 0 0 1.7593 14.1726 -2.4173 H 0 0 0 0 0 0 3.4236 13.7140 -2.1023 H 0 0 0 0 0 0 0.0101 11.9089 1.0483 H 0 0 0 0 0 0 0.5834 9.9124 2.2387 H 0 0 0 0 0 0 0.7227 7.4631 2.1760 H 0 0 0 0 0 0 0.6686 7.5573 -2.1213 H 0 0 0 0 0 0 1.8831 10.9835 -4.7171 H 0 0 0 0 0 0 0.5848 12.1473 -4.4757 H 0 0 0 0 0 0 -0.6035 5.5354 1.6094 H 0 0 0 0 0 0 -0.4747 3.0719 1.5490 H 0 0 0 0 0 0 2.3145 3.2975 -1.7301 H 0 0 0 0 0 0 2.1988 5.7586 -1.6616 H 0 0 0 0 0 0 1.9544 1.1806 -0.5822 H 0 0 0 0 0 0 0.2146 1.1242 -0.8094 H 0 0 0 0 0 0 0.9331 -0.0626 1.0102 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03839234 > 9_S_8_26_11_10 > 12_S_25_14_11_13 > 13.2744 > 5.63469e-05 > 1 > 9_S_8_26_11_10 > 12_S_25_14_11_13 > 9_S_8_26_11_10 > 12_S_25_14_11_13 > ZINC03839234-1483 $$$$ ZINC03845144 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.0912 10.4817 6.7403 C 0 0 0 0 0 0 4.1085 10.4101 5.5796 C 0 0 0 0 0 0 3.6924 11.4514 5.0805 O 0 0 0 0 0 0 3.7772 9.1744 5.1673 N 0 0 0 0 0 0 2.8903 8.7865 4.1260 C 0 0 0 0 0 0 1.8598 9.6168 3.6256 C 0 0 0 0 0 0 1.0060 9.1564 2.6057 C 0 0 0 0 0 0 1.1612 7.8572 2.0706 C 0 0 0 0 0 0 2.1805 7.0277 2.5785 C 0 0 0 0 0 0 3.0338 7.4857 3.6005 C 0 0 0 0 0 0 0.3680 7.3738 1.0893 N 0 0 0 0 0 0 -0.6849 8.1053 0.5009 N 0 0 0 0 0 0 -0.3924 8.7251 -0.7569 C 0 0 0 0 0 0 -1.2756 8.6111 -1.8568 C 0 0 0 0 0 0 -0.9614 9.1964 -3.0987 C 0 0 0 0 0 0 0.2544 9.9020 -3.2686 C 0 0 0 0 0 0 1.1417 10.0068 -2.1797 C 0 0 0 0 0 0 0.8258 9.4201 -0.9392 C 0 0 0 0 0 0 0.6368 10.5181 -4.4845 N 0 0 0 0 0 0 -0.1149 10.3758 -5.4695 N 0 0 0 0 0 0 0.2640 10.9970 -6.6840 C 0 0 0 0 0 0 1.4079 11.8209 -6.8167 C 0 0 0 0 0 0 1.7204 12.4074 -8.0583 C 0 0 0 0 0 0 0.9000 12.1903 -9.1856 C 0 0 0 0 0 0 -0.2387 11.3598 -9.0523 C 0 0 0 0 0 0 -0.5517 10.7742 -7.8105 C 0 0 0 0 0 0 1.2965 12.8099 -10.4036 N 0 0 0 0 0 0 0.6109 12.9711 -11.5487 C 0 0 0 0 0 0 -0.5432 12.5996 -11.7404 O 0 0 0 0 0 0 1.3539 13.6882 -12.6675 C 0 0 0 0 0 0 -1.9180 8.0986 1.0776 C 0 0 0 0 0 0 -2.8687 8.7460 0.6439 O 0 0 0 0 0 0 -2.1391 7.2759 2.3490 C 0 0 0 0 0 0 4.6959 9.9597 7.6116 H 0 0 0 0 0 0 6.0464 10.0367 6.4624 H 0 0 0 0 0 0 5.2702 11.5203 7.0207 H 0 0 0 0 0 0 4.2622 8.4234 5.6304 H 0 0 0 0 0 0 1.6991 10.6120 4.0128 H 0 0 0 0 0 0 0.2347 9.8200 2.2425 H 0 0 0 0 0 0 2.3190 6.0297 2.1899 H 0 0 0 0 0 0 3.8063 6.8273 3.9693 H 0 0 0 0 0 0 0.5569 6.4646 0.6940 H 0 0 0 0 0 0 -2.2081 8.0752 -1.7551 H 0 0 0 0 0 0 -1.6676 9.0958 -3.9097 H 0 0 0 0 0 0 2.0737 10.5411 -2.2928 H 0 0 0 0 0 0 1.5268 9.5172 -0.1246 H 0 0 0 0 0 0 2.0551 12.0148 -5.9739 H 0 0 0 0 0 0 2.5981 13.0325 -8.1307 H 0 0 0 0 0 0 -0.8889 11.1492 -9.8877 H 0 0 0 0 0 0 -1.4269 10.1463 -7.7271 H 0 0 0 0 0 0 2.2161 13.2192 -10.3982 H 0 0 0 0 0 0 2.2641 13.1498 -12.9313 H 0 0 0 0 0 0 0.7276 13.7512 -13.5581 H 0 0 0 0 0 0 1.6157 14.7022 -12.3655 H 0 0 0 0 0 0 -1.8675 6.2333 2.1877 H 0 0 0 0 0 0 -1.5460 7.6748 3.1710 H 0 0 0 0 0 0 -3.1879 7.3095 2.6435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03845144 > 0.263946 > 0.00011527 > 1 > ZINC03845144-1484 $$$$ ZINC03845572 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -3.4391 1.6663 4.0988 C 0 0 0 0 0 0 -4.5634 1.1422 3.2167 C 0 0 0 0 0 0 -5.6573 0.9048 3.7235 O 0 0 0 0 0 0 -4.2638 0.9857 1.9154 N 0 0 0 0 0 0 -5.0878 0.5307 0.8390 C 0 0 0 0 0 0 -6.2664 -0.2260 1.0482 C 0 0 0 0 0 0 -7.0453 -0.6790 -0.0358 C 0 0 0 0 0 0 -6.6377 -0.3901 -1.3569 C 0 0 0 0 0 0 -5.4641 0.3528 -1.5776 C 0 0 0 0 0 0 -4.6884 0.8121 -0.4934 C 0 0 0 0 0 0 -3.4218 1.5984 -0.7801 C 0 0 0 0 0 0 -2.1736 0.6977 -0.7165 C 0 0 0 0 0 0 -0.9559 1.4732 -0.5142 N 0 0 0 0 0 0 -0.6261 2.0310 0.6570 C 0 0 0 0 0 0 -1.3427 1.9404 1.6545 O 0 0 0 0 0 0 0.7068 2.7182 0.7041 C 0 0 0 0 0 0 1.2127 3.4113 -0.4213 C 0 0 0 0 0 0 2.4601 4.0635 -0.3535 C 0 0 0 0 0 0 3.2063 4.0362 0.8400 C 0 0 0 0 0 0 2.7022 3.3631 1.9689 C 0 0 0 0 0 0 1.4550 2.7115 1.9018 C 0 0 0 0 0 0 -7.3441 -0.8244 -2.4108 N 0 0 0 0 0 0 -8.3099 -1.4749 0.2416 C 0 0 0 0 0 0 -8.0882 -2.9865 0.0609 C 0 0 0 0 0 0 -9.3371 -3.7309 0.1711 N 0 0 0 0 0 0 -10.2615 -3.7937 -0.7949 C 0 0 0 0 0 0 -10.1338 -3.2301 -1.8811 O 0 0 0 0 0 0 -11.4486 -4.6637 -0.4987 C 0 0 0 0 0 0 -11.9797 -4.7559 0.8099 C 0 0 0 0 0 0 -13.1032 -5.5668 1.0665 C 0 0 0 0 0 0 -13.7098 -6.2839 0.0178 C 0 0 0 0 0 0 -13.1980 -6.1842 -1.2899 C 0 0 0 0 0 0 -12.0752 -5.3729 -1.5468 C 0 0 0 0 0 0 -2.5784 0.9989 4.0580 H 0 0 0 0 0 0 -3.1272 2.6575 3.7696 H 0 0 0 0 0 0 -3.7676 1.7382 5.1358 H 0 0 0 0 0 0 -3.3294 1.2929 1.6700 H 0 0 0 0 0 0 -6.5909 -0.4804 2.0449 H 0 0 0 0 0 0 -5.1495 0.5692 -2.5877 H 0 0 0 0 0 0 -3.3646 2.4273 -0.0737 H 0 0 0 0 0 0 -3.4908 2.0673 -1.7623 H 0 0 0 0 0 0 -2.0916 0.0998 -1.6246 H 0 0 0 0 0 0 -2.2618 -0.0171 0.1047 H 0 0 0 0 0 0 -0.2898 1.5388 -1.2680 H 0 0 0 0 0 0 0.6461 3.4614 -1.3396 H 0 0 0 0 0 0 2.8427 4.5918 -1.2150 H 0 0 0 0 0 0 4.1615 4.5387 0.8929 H 0 0 0 0 0 0 3.2695 3.3494 2.8886 H 0 0 0 0 0 0 1.0695 2.2023 2.7744 H 0 0 0 0 0 0 -7.1366 -0.5260 -3.3518 H 0 0 0 0 0 0 -8.2200 -1.3214 -2.2918 H 0 0 0 0 0 0 -8.6574 -1.2665 1.2540 H 0 0 0 0 0 0 -9.0981 -1.1122 -0.4193 H 0 0 0 0 0 0 -7.6352 -3.1918 -0.9112 H 0 0 0 0 0 0 -7.3844 -3.3520 0.8089 H 0 0 0 0 0 0 -9.5010 -4.2719 1.0049 H 0 0 0 0 0 0 -11.5410 -4.1966 1.6234 H 0 0 0 0 0 0 -13.5053 -5.6335 2.0673 H 0 0 0 0 0 0 -14.5731 -6.9034 0.2140 H 0 0 0 0 0 0 -13.6681 -6.7258 -2.0981 H 0 0 0 0 0 0 -11.6899 -5.2930 -2.5541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC03845572 > -30.055 > 9.55838e-05 > 1 > ZINC03845572-1485 $$$$ ZINC03849940 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.6130 3.6345 1.6196 C 0 0 0 0 0 0 -1.4641 2.8640 1.1357 N 0 0 0 0 0 0 -0.4026 3.5422 0.4917 C 0 0 0 0 0 0 0.6527 2.8270 0.0481 C 0 0 0 0 0 0 0.7431 1.3776 0.2143 C 0 0 0 0 0 0 1.7259 0.7528 -0.1902 O 0 0 0 0 0 0 -0.3287 0.8095 0.8418 N 0 0 0 0 0 0 -1.4248 1.5057 1.3065 C 0 0 0 0 0 0 -2.3567 0.9207 1.8688 O 0 0 0 0 0 0 -0.3318 -0.6519 1.0515 C 0 0 0 0 0 0 1.5552 3.7116 -0.5472 N 0 0 0 0 0 0 0.9470 4.9240 -0.3920 C 0 0 0 0 0 0 -0.2360 4.8905 0.2225 N 0 0 0 0 0 0 1.5137 6.1029 -0.8384 N 0 0 0 0 0 0 1.0500 7.4762 -0.8714 C 0 0 0 0 0 0 2.2238 8.4651 -0.9409 C 0 0 0 0 0 0 1.7656 9.9081 -1.0488 C 0 0 0 0 0 0 2.1000 10.6687 -2.1892 C 0 0 0 0 0 0 1.6808 12.0089 -2.2937 C 0 0 0 0 0 0 0.9268 12.5953 -1.2586 C 0 0 0 0 0 0 0.5955 11.8409 -0.1162 C 0 0 0 0 0 0 1.0160 10.5005 -0.0101 C 0 0 0 0 0 0 2.8408 3.3239 -1.1539 C 0 0 0 0 0 0 3.6036 4.4368 -1.8493 C 0 0 0 0 0 0 3.2770 4.7995 -3.1719 C 0 0 0 0 0 0 3.9142 5.8980 -3.7808 C 0 0 0 0 0 0 4.9068 6.6394 -3.0941 C 0 0 0 0 0 0 5.2313 6.2535 -1.7715 C 0 0 0 0 0 0 4.5954 5.1587 -1.1550 C 0 0 0 0 0 0 5.4997 7.8161 -3.6690 N 0 0 0 0 0 0 5.4804 7.6774 -5.0840 O 0 0 0 0 0 0 6.8907 7.7825 -3.3599 O 0 5 0 0 0 0 -3.5312 3.2900 1.1423 H 0 0 0 0 0 0 -2.7249 3.5151 2.6978 H 0 0 0 0 0 0 -2.5180 4.7012 1.4156 H 0 0 0 0 0 0 -0.3782 -0.8798 2.1175 H 0 0 0 0 0 0 -1.2058 -1.1008 0.5770 H 0 0 0 0 0 0 0.5415 -1.1715 0.6550 H 0 0 0 0 0 0 2.3993 5.9718 -1.3246 H 0 0 0 0 0 0 0.4047 7.6027 -1.7413 H 0 0 0 0 0 0 0.4375 7.6656 0.0105 H 0 0 0 0 0 0 2.8563 8.3667 -0.0580 H 0 0 0 0 0 0 2.8583 8.2296 -1.7972 H 0 0 0 0 0 0 2.6875 10.2281 -2.9851 H 0 0 0 0 0 0 1.9457 12.5838 -3.1691 H 0 0 0 0 0 0 0.6086 13.6239 -1.3403 H 0 0 0 0 0 0 0.0219 12.2901 0.6807 H 0 0 0 0 0 0 0.7640 9.9278 0.8704 H 0 0 0 0 0 0 3.4703 2.8888 -0.3768 H 0 0 0 0 0 0 2.6548 2.5351 -1.8836 H 0 0 0 0 0 0 2.5133 4.2660 -3.7177 H 0 0 0 0 0 0 3.6296 6.1882 -4.7813 H 0 0 0 0 0 0 5.9730 6.8214 -1.2291 H 0 0 0 0 0 0 4.8575 4.9023 -0.1394 H 0 0 0 0 0 0 6.4045 7.4965 -5.1883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 M CHG 1 32 -1 M END > ZINC03849940 > -41.3695 > 0.000127179 > 1 > ZINC03849940-1486 $$$$ ZINC03849940 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.6819 3.7362 -1.6440 C 0 0 0 0 0 0 -0.5043 3.0858 -1.0598 N 0 0 0 0 0 0 0.4568 3.8641 -0.3778 C 0 0 0 0 0 0 1.5718 3.3182 0.1416 C 0 0 0 0 0 0 1.8235 1.8641 -0.0580 C 0 0 0 0 0 0 2.8200 1.3382 0.4451 O 0 0 0 0 0 0 0.8878 1.2011 -0.7986 N 0 0 0 0 0 0 -0.2606 1.7680 -1.3055 C 0 0 0 0 0 0 -1.0839 1.0883 -1.9243 O 0 0 0 0 0 0 1.0966 -0.2352 -1.0720 C 0 0 0 0 0 0 2.3890 4.3366 0.5879 N 0 0 0 0 0 0 1.6712 5.4773 0.4580 C 0 0 0 0 0 0 2.0533 6.6966 0.8577 N 0 0 0 0 0 0 1.4056 7.9356 0.4441 C 0 0 0 0 0 0 2.4074 9.0872 0.2897 C 0 0 0 0 0 0 1.7338 10.3506 -0.2069 C 0 0 0 0 0 0 1.2662 10.4172 -1.5368 C 0 0 0 0 0 0 0.6364 11.5854 -2.0071 C 0 0 0 0 0 0 0.4728 12.6916 -1.1511 C 0 0 0 0 0 0 0.9385 12.6285 0.1767 C 0 0 0 0 0 0 1.5677 11.4601 0.6492 C 0 0 0 0 0 0 3.8677 4.3150 0.7976 C 0 0 0 0 0 0 4.4341 4.6066 -0.5900 C 0 0 0 0 0 0 4.2794 3.5826 -1.5470 C 0 0 0 0 0 0 3.4613 3.8537 -2.6606 C 0 0 0 0 0 0 2.9104 5.1503 -2.8186 C 0 0 0 0 0 0 3.5497 6.2186 -2.1482 C 0 0 0 0 0 0 4.3760 5.9429 -1.0404 C 0 0 0 0 0 0 1.6770 5.3650 -3.5276 N 0 0 0 0 0 0 0.9448 4.1289 -3.4847 O 0 0 0 0 0 0 0.8714 6.2613 -2.7420 O 0 5 0 0 0 0 -1.5976 3.7550 -2.7321 H 0 0 0 0 0 0 -2.5964 3.1995 -1.3878 H 0 0 0 0 0 0 -1.8026 4.7676 -1.3142 H 0 0 0 0 0 0 0.3285 -0.8303 -0.5759 H 0 0 0 0 0 0 1.0286 -0.4329 -2.1436 H 0 0 0 0 0 0 2.0639 -0.6244 -0.7511 H 0 0 0 0 0 0 2.9460 6.8149 1.3107 H 0 0 0 0 0 0 0.8948 7.7898 -0.5093 H 0 0 0 0 0 0 0.6386 8.2033 1.1721 H 0 0 0 0 0 0 2.9103 9.2877 1.2363 H 0 0 0 0 0 0 3.1842 8.8198 -0.4276 H 0 0 0 0 0 0 1.3834 9.5697 -2.2006 H 0 0 0 0 0 0 0.2787 11.6291 -3.0258 H 0 0 0 0 0 0 -0.0101 13.5873 -1.5138 H 0 0 0 0 0 0 0.8126 13.4775 0.8327 H 0 0 0 0 0 0 1.9204 11.4224 1.6696 H 0 0 0 0 0 0 4.1531 5.0775 1.5230 H 0 0 0 0 0 0 4.1866 3.3437 1.1751 H 0 0 0 0 0 0 4.4417 2.5478 -1.2843 H 0 0 0 0 0 0 3.0936 3.0314 -3.2556 H 0 0 0 0 0 0 3.2257 7.2315 -2.3369 H 0 0 0 0 0 0 4.5919 6.7640 -0.3747 H 0 0 0 0 0 0 0.6413 4.0948 -4.3830 H 0 0 0 0 0 0 0.5733 5.2139 -0.2682 N 0 3 0 0 0 0 0.3430 5.7975 -1.0907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 55 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 31 -1 55 1 M END > ZINC03849940 > -76.6881 > 8.10469e-05 > 1 > ZINC03849940-1487 $$$$ ZINC03850279 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.3534 -13.1920 -3.6107 C 0 0 0 0 0 0 -2.5667 -12.2159 -4.2758 O 0 0 0 0 0 0 -2.8640 -10.8833 -4.0777 C 0 0 0 0 0 0 -3.9222 -10.4304 -3.2525 C 0 0 0 0 0 0 -4.1677 -9.0546 -3.0944 C 0 0 0 0 0 0 -3.3686 -8.1022 -3.7549 C 0 0 0 0 0 0 -2.3161 -8.5538 -4.5801 C 0 0 0 0 0 0 -2.0541 -9.9371 -4.7459 C 0 0 0 0 0 0 -1.0393 -10.4313 -5.5400 O 0 0 0 0 0 0 -0.1469 -9.5116 -6.1505 C 0 0 0 0 0 0 -3.6552 -6.6727 -3.5375 C 0 0 0 0 0 0 -2.7849 -5.6459 -3.4572 C 0 0 0 0 0 0 -3.1392 -4.3252 -3.2989 N 0 0 0 0 0 0 -4.0809 -3.9519 -3.2756 H 0 0 0 0 0 0 -2.1165 -3.3967 -3.2237 N 0 0 0 0 0 0 -2.4175 -2.0494 -3.1277 C 0 0 0 0 0 0 -3.6569 -1.6720 -3.1084 N 0 0 0 0 0 0 -1.2257 -1.2029 -3.0690 C 0 0 0 0 0 0 -1.4082 0.1451 -2.9966 C 0 0 0 0 0 0 -0.4224 1.2385 -3.0306 C 0 0 0 0 0 0 0.4573 1.4047 -4.1254 C 0 0 0 0 0 0 1.3748 2.4745 -4.1530 C 0 0 0 0 0 0 1.4021 3.3956 -3.0888 C 0 0 0 0 0 0 0.5149 3.2461 -2.0118 C 0 0 0 0 0 0 -0.3988 2.1778 -1.9779 C 0 0 0 0 0 0 0.5754 4.1692 -1.0171 O 0 0 0 0 0 0 2.2726 4.4486 -3.0715 O 0 0 0 0 0 0 0.1325 -1.8330 -3.0708 C 0 0 0 0 0 0 1.1681 -1.1876 -2.9248 O 0 0 0 0 0 0 0.2317 -3.2251 -3.2257 N 0 0 0 0 0 0 -0.8502 -3.9353 -3.2880 C 0 0 0 0 0 0 -1.0123 -5.7361 -3.4698 S 0 0 0 0 0 0 -3.2859 -13.0879 -2.5270 H 0 0 0 0 0 0 -4.3989 -13.1377 -3.9169 H 0 0 0 0 0 0 -2.9862 -14.1850 -3.8693 H 0 0 0 0 0 0 -4.5611 -11.1205 -2.7246 H 0 0 0 0 0 0 -4.9752 -8.7329 -2.4528 H 0 0 0 0 0 0 -1.7253 -7.8218 -5.1044 H 0 0 0 0 0 0 -0.6630 -8.8739 -6.8692 H 0 0 0 0 0 0 0.3563 -8.8898 -5.4087 H 0 0 0 0 0 0 0.6208 -10.0633 -6.6927 H 0 0 0 0 0 0 -4.7083 -6.4342 -3.4926 H 0 0 0 0 0 0 -3.7228 -0.6670 -3.0349 H 0 0 0 0 0 0 -2.4149 0.5322 -2.9858 H 0 0 0 0 0 0 0.4375 0.7018 -4.9458 H 0 0 0 0 0 0 2.0464 2.5758 -4.9923 H 0 0 0 0 0 0 -1.0721 2.0810 -1.1389 H 0 0 0 0 0 0 1.2690 4.7669 -1.2730 H 0 0 0 0 0 0 2.8589 4.4547 -3.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 M END > ZINC03850279 > 25.2064 > 9.96483e-05 > 1 > ZINC03850279-1488 $$$$ ZINC03850462 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.4794 4.1001 -0.2029 C 0 0 0 0 0 0 1.1223 3.3032 -1.3387 C 0 0 0 0 0 0 0.1505 3.1349 -2.3584 O 0 0 0 0 0 0 0.5077 2.4591 -3.5079 C 0 0 0 0 0 0 1.7995 1.9328 -3.7542 C 0 0 0 0 0 0 2.0756 1.2575 -4.9593 C 0 0 0 0 0 0 1.0692 1.0986 -5.9305 C 0 0 0 0 0 0 -0.2177 1.6182 -5.6997 C 0 0 0 0 0 0 -0.4955 2.2968 -4.4930 C 0 0 0 0 0 0 -1.7871 2.8448 -4.2481 N 0 0 0 0 0 0 -1.9531 4.1791 -4.4573 C 0 0 0 0 0 0 -1.1178 4.8351 -5.1001 O 0 0 0 0 0 0 -3.1582 4.8120 -3.8893 C 0 0 0 0 0 0 -3.3590 6.1537 -3.9076 C 0 0 0 0 0 0 -2.5665 7.1190 -4.5178 N 0 0 0 0 0 0 -2.0594 8.1763 -3.7598 N 0 0 0 0 0 0 -0.8238 8.2724 -3.2124 C 0 0 0 0 0 0 -0.3549 9.6941 -2.4945 S 0 0 0 0 0 0 -0.1132 7.1211 -3.3772 N 0 0 0 0 0 0 1.2264 6.8008 -3.0260 C 0 0 0 0 0 0 1.9525 5.9906 -3.9247 C 0 0 0 0 0 0 3.2720 5.5981 -3.6285 C 0 0 0 0 0 0 3.8707 5.9972 -2.4185 C 0 0 0 0 0 0 3.1426 6.7789 -1.5014 C 0 0 0 0 0 0 1.8230 7.1721 -1.7983 C 0 0 0 0 0 0 -4.1219 3.9322 -3.2175 C 0 0 0 0 0 0 -5.1751 4.3158 -2.7104 O 0 0 0 0 0 0 -3.8176 2.6310 -3.1769 N 0 0 0 0 0 0 -2.7065 2.0478 -3.6437 C 0 0 0 0 0 0 -2.5790 0.8303 -3.5294 O 0 0 0 0 0 0 0.1318 5.0709 -0.5569 H 0 0 0 0 0 0 -0.3762 3.5683 0.2132 H 0 0 0 0 0 0 1.1925 4.2746 0.6026 H 0 0 0 0 0 0 1.4586 2.3337 -0.9685 H 0 0 0 0 0 0 1.9893 3.8433 -1.7184 H 0 0 0 0 0 0 2.5964 2.0350 -3.0340 H 0 0 0 0 0 0 3.0636 0.8580 -5.1378 H 0 0 0 0 0 0 1.2840 0.5779 -6.8526 H 0 0 0 0 0 0 -0.9870 1.4949 -6.4478 H 0 0 0 0 0 0 -4.2366 6.5780 -3.4363 H 0 0 0 0 0 0 -1.9206 6.7775 -5.2274 H 0 0 0 0 0 0 -2.6617 8.9882 -3.7002 H 0 0 0 0 0 0 -0.5693 6.4118 -3.9333 H 0 0 0 0 0 0 1.5029 5.6674 -4.8529 H 0 0 0 0 0 0 3.8217 4.9880 -4.3303 H 0 0 0 0 0 0 4.8840 5.6992 -2.1906 H 0 0 0 0 0 0 3.5939 7.0788 -0.5669 H 0 0 0 0 0 0 1.2776 7.7548 -1.0710 H 0 0 0 0 0 0 -4.4838 2.0241 -2.7267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 M END > ZINC03850462 > -2.2736 > 0.000120844 > 1 > ZINC03850462-1489 $$$$ ZINC03850835 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.0305 -7.1514 1.2443 C 0 0 0 0 0 0 -1.9608 -6.1059 0.8506 N 0 0 0 0 0 0 -1.6646 -4.7667 0.6201 C 0 0 0 0 0 0 -0.4805 -4.0096 0.6717 C 0 0 0 0 0 0 -0.5301 -2.6333 0.3761 C 0 0 0 0 0 0 -1.7523 -2.0139 0.0267 C 0 0 0 0 0 0 -2.9385 -2.7914 -0.0132 C 0 0 0 0 0 0 -2.9118 -4.1718 0.2768 C 0 0 0 0 0 0 -3.9314 -5.1042 0.2974 N 0 0 0 0 0 0 -3.2925 -6.2250 0.6279 C 0 0 0 0 0 0 -4.0115 -7.5289 0.7863 C 0 0 0 0 0 0 -4.6060 -7.6950 2.1954 C 0 0 0 0 0 0 -5.2421 -8.9970 2.3771 N 0 0 0 0 0 0 -4.5844 -10.1443 2.5748 C 0 0 0 0 0 0 -3.3567 -10.2158 2.5983 O 0 0 0 0 0 0 -5.4314 -11.3383 2.7596 C 0 0 0 0 0 0 -5.0906 -12.6450 2.9784 C 0 0 0 0 0 0 -6.3089 -13.3736 3.0811 C 0 0 0 0 0 0 -7.3090 -12.4577 2.9173 C 0 0 0 0 0 0 -6.7928 -11.2126 2.7203 O 0 0 0 0 0 0 -1.7106 -0.6170 -0.2414 N 0 0 0 0 0 0 -2.6440 0.1931 -0.7726 C 0 0 0 0 0 0 -3.7219 -0.1734 -1.2362 O 0 0 0 0 0 0 -2.2328 1.6357 -0.8681 C 0 0 0 0 0 0 -1.4669 2.2485 0.1507 C 0 0 0 0 0 0 -1.1067 3.6078 0.0507 C 0 0 0 0 0 0 -1.5108 4.3838 -1.0608 C 0 0 0 0 0 0 -2.2903 3.7704 -2.0685 C 0 0 0 0 0 0 -2.6520 2.4119 -1.9698 C 0 0 0 0 0 0 -1.1312 5.8082 -1.1634 N 0 3 0 0 0 0 -1.5099 6.4405 -2.1442 O 0 0 0 0 0 0 -0.4506 6.2914 -0.2638 O 0 5 0 0 0 0 -1.4473 -7.7386 2.0638 H 0 0 0 0 0 0 -0.8369 -7.8099 0.3971 H 0 0 0 0 0 0 -0.0875 -6.7187 1.5775 H 0 0 0 0 0 0 0.4537 -4.4812 0.9332 H 0 0 0 0 0 0 0.3867 -2.0610 0.4159 H 0 0 0 0 0 0 -3.8950 -2.3612 -0.2668 H 0 0 0 0 0 0 -4.8065 -7.5745 0.0411 H 0 0 0 0 0 0 -3.3320 -8.3477 0.5496 H 0 0 0 0 0 0 -3.8250 -7.5664 2.9472 H 0 0 0 0 0 0 -5.3417 -6.9111 2.3786 H 0 0 0 0 0 0 -6.2503 -9.0532 2.3802 H 0 0 0 0 0 0 -4.0794 -13.0187 3.0535 H 0 0 0 0 0 0 -6.4366 -14.4327 3.2530 H 0 0 0 0 0 0 -8.3883 -12.5184 2.9125 H 0 0 0 0 0 0 -0.8445 -0.1519 -0.0262 H 0 0 0 0 0 0 -1.1636 1.6899 1.0248 H 0 0 0 0 0 0 -0.5218 4.0612 0.8385 H 0 0 0 0 0 0 -2.6190 4.3449 -2.9230 H 0 0 0 0 0 0 -3.2567 1.9605 -2.7452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03850835 > 27.1538 > 0.000104918 > 1 > ZINC03850835-1490 $$$$ ZINC03850835 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.4045 -7.5773 -0.8598 C 0 0 0 0 0 0 -0.6476 -6.8750 -0.1119 N 0 0 0 0 0 0 -0.7565 -5.4908 -0.2612 C 0 0 0 0 0 0 -0.0284 -4.5689 -1.0056 C 0 0 0 0 0 0 -0.4353 -3.2188 -0.9246 C 0 0 0 0 0 0 -1.5353 -2.8139 -0.1300 C 0 0 0 0 0 0 -2.2535 -3.7742 0.6338 C 0 0 0 0 0 0 -1.8436 -5.1004 0.5422 C 0 0 0 0 0 0 -1.5989 -7.3435 0.7503 C 0 0 0 0 0 0 -1.8133 -8.7788 1.1511 C 0 0 0 0 0 0 -2.5509 -8.9900 2.4958 C 0 0 0 0 0 0 -4.0098 -9.0315 2.3789 N 0 0 0 0 0 0 -4.8472 -7.9990 2.5151 C 0 0 0 0 0 0 -4.4463 -6.8394 2.6359 O 0 0 0 0 0 0 -6.2829 -8.3308 2.4852 C 0 0 0 0 0 0 -7.3864 -7.5327 2.6146 C 0 0 0 0 0 0 -8.5201 -8.3858 2.5039 C 0 0 0 0 0 0 -8.0271 -9.6453 2.3139 C 0 0 0 0 0 0 -6.6649 -9.6297 2.2985 O 0 0 0 0 0 0 -1.8552 -1.4248 -0.1176 N 0 0 0 0 0 0 -3.0103 -0.8325 0.2320 C 0 0 0 0 0 0 -4.0271 -1.4447 0.5492 O 0 0 0 0 0 0 -3.0176 0.6644 0.1160 C 0 0 0 0 0 0 -1.8785 1.4324 0.4529 C 0 0 0 0 0 0 -1.9135 2.8382 0.3524 C 0 0 0 0 0 0 -3.0850 3.5056 -0.0756 C 0 0 0 0 0 0 -4.2256 2.7336 -0.3945 C 0 0 0 0 0 0 -4.1939 1.3281 -0.2941 C 0 0 0 0 0 0 -3.1170 4.9794 -0.1815 N 0 3 0 0 0 0 -4.1593 5.5102 -0.5500 O 0 0 0 0 0 0 -2.0958 5.5987 0.0986 O 0 5 0 0 0 0 1.3836 -7.2670 -0.4915 H 0 0 0 0 0 0 0.3020 -8.6551 -0.7312 H 0 0 0 0 0 0 0.3179 -7.3464 -1.9227 H 0 0 0 0 0 0 0.8066 -4.8710 -1.6219 H 0 0 0 0 0 0 0.1143 -2.4882 -1.5052 H 0 0 0 0 0 0 -3.0943 -3.5028 1.2592 H 0 0 0 0 0 0 -2.3207 -9.3064 0.3425 H 0 0 0 0 0 0 -0.8293 -9.2410 1.2375 H 0 0 0 0 0 0 -2.2643 -9.9666 2.8885 H 0 0 0 0 0 0 -2.2252 -8.2687 3.2483 H 0 0 0 0 0 0 -4.4615 -9.9348 2.2980 H 0 0 0 0 0 0 -7.3737 -6.4639 2.7735 H 0 0 0 0 0 0 -9.5652 -8.1137 2.5586 H 0 0 0 0 0 0 -8.4848 -10.6162 2.1797 H 0 0 0 0 0 0 -1.1623 -0.7806 -0.4668 H 0 0 0 0 0 0 -0.9740 0.9619 0.8103 H 0 0 0 0 0 0 -1.0363 3.4134 0.6153 H 0 0 0 0 0 0 -5.1356 3.2227 -0.7141 H 0 0 0 0 0 0 -5.0822 0.7584 -0.5332 H 0 0 0 0 0 0 -2.3309 -6.2625 1.1368 N 0 3 0 0 0 0 -3.1432 -6.3448 1.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 51 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 51 52 1 0 0 0 M CHG 3 29 1 31 -1 51 1 M END > ZINC03850835 > 43.3066 > 0.000138267 > 1 > ZINC03850835-1491 $$$$ ZINC03851254 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.5860 -2.3643 1.6683 C 0 0 0 0 0 0 0.4823 -0.8668 1.4286 C 0 0 0 0 0 0 1.3219 -0.0064 2.1738 C 0 0 0 0 0 0 1.2653 1.3884 1.9897 C 0 0 0 0 0 0 0.3650 1.9197 1.0461 C 0 0 0 0 0 0 -0.4824 1.0853 0.2934 C 0 0 0 0 0 0 -0.4237 -0.3101 0.4829 C 0 0 0 0 0 0 -1.5547 -1.3217 -0.4946 S 0 0 0 0 0 0 -2.2981 -0.4550 -1.4210 O 0 0 0 0 0 0 -0.8411 -2.5069 -0.9889 O 0 0 0 0 0 0 -2.6806 -1.8699 0.6683 N 0 0 2 0 0 0 -3.5798 -0.8999 1.2786 C 0 0 0 0 0 0 -4.0066 -1.4534 2.6387 C 0 0 0 0 0 0 -2.8314 -1.7673 3.3689 O 0 0 0 0 0 0 0.2921 3.3783 0.8617 C 0 0 0 0 0 0 1.4524 4.2336 0.4986 C 0 0 0 0 0 0 2.6652 3.6586 0.0505 C 0 0 0 0 0 0 3.7206 4.4732 -0.3974 C 0 0 0 0 0 0 3.5597 5.8685 -0.4318 C 0 0 0 0 0 0 2.3543 6.4493 0.0044 C 0 0 0 0 0 0 1.3029 5.6482 0.5158 C 0 0 0 0 0 0 -0.0270 6.1968 0.9982 C 0 0 0 0 0 0 -0.2830 7.3937 1.4297 N 0 0 0 0 0 0 0.7102 8.3305 1.7172 C 0 0 0 0 0 0 1.6759 8.0981 2.7237 C 0 0 0 0 0 0 2.6546 9.0703 3.0077 C 0 0 0 0 0 0 2.6649 10.2877 2.3002 C 0 0 0 0 0 0 1.6904 10.5348 1.3143 C 0 0 0 0 0 0 0.7122 9.5621 1.0301 C 0 0 0 0 0 0 -1.0466 5.2515 0.9419 N 0 0 0 0 0 0 -1.9775 5.6064 1.1068 H 0 0 0 0 0 0 -0.8776 3.9160 1.0143 N 0 0 0 0 0 0 0.9999 -2.8638 0.7917 H 0 0 0 0 0 0 1.2379 -2.5881 2.5128 H 0 0 0 0 0 0 -0.3884 -2.7986 1.8874 H 0 0 0 0 0 0 2.0139 -0.4129 2.8976 H 0 0 0 0 0 0 1.9032 2.0392 2.5718 H 0 0 0 0 0 0 -1.1758 1.5067 -0.4207 H 0 0 0 0 0 0 -2.1993 -2.3836 1.4076 H 0 0 0 0 0 0 -3.0695 0.0561 1.4043 H 0 0 0 0 0 0 -4.4339 -0.7276 0.6221 H 0 0 0 0 0 0 -4.6014 -0.7171 3.1818 H 0 0 0 0 0 0 -4.6206 -2.3481 2.5199 H 0 0 0 0 0 0 -3.0830 -2.0508 4.2367 H 0 0 0 0 0 0 2.7899 2.5864 0.0174 H 0 0 0 0 0 0 4.6416 4.0261 -0.7435 H 0 0 0 0 0 0 4.3558 6.4975 -0.8039 H 0 0 0 0 0 0 2.2552 7.5204 -0.0682 H 0 0 0 0 0 0 1.6704 7.1703 3.2771 H 0 0 0 0 0 0 3.3940 8.8824 3.7722 H 0 0 0 0 0 0 3.4138 11.0348 2.5199 H 0 0 0 0 0 0 1.6888 11.4723 0.7779 H 0 0 0 0 0 0 -0.0369 9.7599 0.2770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 32 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M END > ZINC03851254 > 24.5456 > 7.10014e-05 > 1 > 11_S_8_12_39 > 11_S_8_12_39 > ZINC03851254-1492 $$$$ ZINC03851366 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -1.8187 10.5406 -3.5113 C 0 0 0 0 0 0 -2.5807 11.3199 -2.6197 C 0 0 0 0 0 0 -1.9423 12.0435 -1.5940 C 0 0 0 0 0 0 -0.5420 11.9720 -1.4397 C 0 0 0 0 0 0 0.2196 11.1906 -2.3376 C 0 0 0 0 0 0 -0.4183 10.4778 -3.3720 C 0 0 0 0 0 0 0.0827 12.7078 -0.4078 N 0 0 0 0 0 0 0.8367 12.1831 0.5701 C 0 0 0 0 0 0 1.2401 13.1517 1.3832 N 0 0 0 0 0 0 0.6608 14.3000 0.8606 N 0 0 0 0 0 0 -0.0449 14.0379 -0.2026 N 0 0 0 0 0 0 1.2232 10.4706 0.7794 S 0 0 0 0 0 0 0.1191 10.1733 2.1842 C 0 0 0 0 0 0 -1.3406 10.2828 1.8101 C 0 0 0 0 0 0 -1.8407 9.2355 1.0658 N 0 0 0 0 0 0 -1.2604 8.4516 0.8077 H 0 0 0 0 0 0 -3.1448 9.2471 0.5886 C 0 0 0 0 0 0 -3.5982 8.2696 -0.1347 N 0 0 0 0 0 0 -2.7518 7.2026 -0.4558 C 0 0 0 0 0 0 -2.9091 5.9648 0.2006 C 0 0 0 0 0 0 -2.0462 4.8907 -0.0912 C 0 0 0 0 0 0 -1.0226 5.0443 -1.0482 C 0 0 0 0 0 0 -0.1506 3.9750 -1.3386 C 0 0 0 0 0 0 0.8684 4.1357 -2.2979 C 0 0 0 0 0 0 1.0175 5.3640 -2.9711 C 0 0 0 0 0 0 0.1481 6.4349 -2.6863 C 0 0 0 0 0 0 -0.8720 6.2794 -1.7252 C 0 0 0 0 0 0 -1.7420 7.3482 -1.4334 C 0 0 0 0 0 0 -3.9315 10.3653 0.9274 N 0 0 0 0 0 0 -3.3735 11.3010 1.6375 C 0 0 0 0 0 0 -2.0522 11.3246 2.1073 N 0 0 0 0 0 0 -4.1412 12.3828 1.9478 N 0 0 0 0 0 0 -2.3108 9.9911 -4.3018 H 0 0 0 0 0 0 -3.6560 11.3658 -2.7208 H 0 0 0 0 0 0 -2.5297 12.6447 -0.9139 H 0 0 0 0 0 0 1.2950 11.1437 -2.2403 H 0 0 0 0 0 0 0.1666 9.8857 -4.0612 H 0 0 0 0 0 0 0.3490 10.8893 2.9755 H 0 0 0 0 0 0 0.3210 9.1842 2.5954 H 0 0 0 0 0 0 -3.6927 5.8364 0.9343 H 0 0 0 0 0 0 -2.1765 3.9491 0.4220 H 0 0 0 0 0 0 -0.2592 3.0281 -0.8298 H 0 0 0 0 0 0 1.5348 3.3144 -2.5193 H 0 0 0 0 0 0 1.7984 5.4837 -3.7083 H 0 0 0 0 0 0 0.2678 7.3725 -3.2089 H 0 0 0 0 0 0 -1.6334 8.2865 -1.9564 H 0 0 0 0 0 0 -5.1070 12.4576 1.6762 H 0 0 0 0 0 0 -3.7903 13.1534 2.4926 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 31 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M END > ZINC03851366 > -63.584 > 0.000152391 > 1 > ZINC03851366-1493 $$$$ ZINC03851666 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -8.6474 -4.1162 2.7507 C 0 0 0 0 0 0 -7.7629 -3.0925 2.3596 C 0 0 0 0 0 0 -6.6717 -3.3868 1.5190 C 0 0 0 0 0 0 -6.4627 -4.7063 1.0662 C 0 0 0 0 0 0 -7.3497 -5.7300 1.4603 C 0 0 0 0 0 0 -8.4405 -5.4346 2.3010 C 0 0 0 0 0 0 -5.2842 -5.0226 0.1677 C 0 0 0 0 0 0 -4.0242 -5.3584 0.9789 C 0 0 0 0 0 0 -2.8901 -5.6483 0.1159 N 0 0 0 0 0 0 -2.4930 -6.9025 -0.3319 C 0 0 0 0 0 0 -2.9863 -8.2070 -0.1381 C 0 0 0 0 0 0 -2.3267 -9.2884 -0.7562 C 0 0 0 0 0 0 -1.1882 -9.0587 -1.5574 C 0 0 0 0 0 0 -0.7012 -7.7476 -1.7473 C 0 0 0 0 0 0 -1.3464 -6.6509 -1.1381 C 0 0 0 0 0 0 -1.0545 -5.3034 -1.1854 N 0 0 0 0 0 0 -2.0095 -4.7721 -0.4246 C 0 0 0 0 0 0 -2.1479 -3.0385 -0.1249 S 0 0 0 0 0 0 -0.8633 -2.4354 -1.2763 C 0 0 0 0 0 0 -0.7150 -0.9153 -1.3268 C 0 0 0 0 0 0 -0.0465 -0.4115 -2.2254 O 0 0 0 0 0 0 -1.3441 -0.2192 -0.3632 N 0 0 0 0 0 0 -1.4049 1.1834 -0.1360 C 0 0 0 0 0 0 -2.3905 1.6389 0.7850 C 0 0 0 0 0 0 -2.5336 3.0118 1.0966 C 0 0 0 0 0 0 -1.6562 3.9010 0.4606 C 0 0 0 0 0 0 -0.6934 3.4723 -0.4262 C 0 0 0 0 0 0 -0.5266 2.1182 -0.7545 C 0 0 0 0 0 0 -0.0116 4.6161 -0.8508 N 0 0 0 0 0 0 0.7507 4.6218 -1.5090 H 0 0 0 0 0 0 -0.5303 5.7009 -0.2549 C 0 0 0 0 0 0 -0.1620 6.8572 -0.4095 O 0 0 0 0 0 0 -1.5275 5.2890 0.5439 N 0 0 0 0 0 0 -2.0967 5.8910 1.1156 H 0 0 0 0 0 0 -9.4849 -3.8902 3.3949 H 0 0 0 0 0 0 -7.9223 -2.0811 2.7044 H 0 0 0 0 0 0 -5.9967 -2.5963 1.2239 H 0 0 0 0 0 0 -7.1985 -6.7445 1.1204 H 0 0 0 0 0 0 -9.1196 -6.2197 2.6007 H 0 0 0 0 0 0 -5.0994 -4.1687 -0.4857 H 0 0 0 0 0 0 -5.5451 -5.8558 -0.4865 H 0 0 0 0 0 0 -4.2075 -6.2221 1.6189 H 0 0 0 0 0 0 -3.7662 -4.5365 1.6477 H 0 0 0 0 0 0 -3.8577 -8.3772 0.4756 H 0 0 0 0 0 0 -2.6920 -10.2978 -0.6174 H 0 0 0 0 0 0 -0.6858 -9.8924 -2.0295 H 0 0 0 0 0 0 0.1689 -7.5698 -2.3608 H 0 0 0 0 0 0 -1.0906 -2.7907 -2.2821 H 0 0 0 0 0 0 0.1010 -2.8616 -0.9978 H 0 0 0 0 0 0 -1.8907 -0.8013 0.2554 H 0 0 0 0 0 0 -3.0542 0.9316 1.2610 H 0 0 0 0 0 0 -3.2841 3.3559 1.7928 H 0 0 0 0 0 0 0.2485 1.8261 -1.4463 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 M END > ZINC03851666 > -6.44104 > 7.37801e-05 > 1 > ZINC03851666-1494 $$$$ ZINC03851666 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -7.0276 -1.1057 3.2111 C 0 0 0 0 0 0 -7.2958 -1.4713 1.8781 C 0 0 0 0 0 0 -6.3262 -2.1643 1.1277 C 0 0 0 0 0 0 -5.0840 -2.4945 1.7097 C 0 0 0 0 0 0 -4.8176 -2.1242 3.0452 C 0 0 0 0 0 0 -5.7885 -1.4323 3.7946 C 0 0 0 0 0 0 -4.0307 -3.2239 0.9024 C 0 0 0 0 0 0 -3.8010 -4.6655 1.3822 C 0 0 0 0 0 0 -2.6891 -5.2998 0.6582 N 0 0 0 0 0 0 -2.9225 -5.8787 -0.5906 C 0 0 0 0 0 0 -4.0774 -6.0204 -1.3567 C 0 0 0 0 0 0 -3.9398 -6.6622 -2.6068 C 0 0 0 0 0 0 -2.6874 -7.1364 -3.0543 C 0 0 0 0 0 0 -1.5205 -6.9894 -2.2696 C 0 0 0 0 0 0 -1.6686 -6.3540 -1.0369 C 0 0 0 0 0 0 -1.3702 -5.3927 0.9770 C 0 0 0 0 0 0 -0.6038 -4.7520 2.4308 S 0 0 0 0 0 0 0.5476 -3.4683 1.8533 C 0 0 0 0 0 0 -0.0718 -2.6154 0.7501 C 0 0 0 0 0 0 -0.0783 -3.0612 -0.3972 O 0 0 0 0 0 0 -0.6394 -1.4575 1.1274 N 0 0 0 0 0 0 -1.4113 -0.5659 0.3347 C 0 0 0 0 0 0 -2.4228 0.1849 0.9983 C 0 0 0 0 0 0 -3.2656 1.0729 0.2892 C 0 0 0 0 0 0 -3.0471 1.1894 -1.0907 C 0 0 0 0 0 0 -2.0558 0.4848 -1.7384 C 0 0 0 0 0 0 -1.2050 -0.4038 -1.0637 C 0 0 0 0 0 0 -2.1321 0.8456 -3.0860 N 0 0 0 0 0 0 -1.5292 0.5030 -3.8160 H 0 0 0 0 0 0 -3.1313 1.7238 -3.2646 C 0 0 0 0 0 0 -3.4755 2.2139 -4.3299 O 0 0 0 0 0 0 -3.6935 1.9498 -2.0669 N 0 0 0 0 0 0 -4.4679 2.5724 -1.8999 H 0 0 0 0 0 0 -7.7733 -0.5751 3.7863 H 0 0 0 0 0 0 -8.2471 -1.2181 1.4319 H 0 0 0 0 0 0 -6.5444 -2.4334 0.1044 H 0 0 0 0 0 0 -3.8705 -2.3697 3.5030 H 0 0 0 0 0 0 -5.5861 -1.1519 4.8185 H 0 0 0 0 0 0 -3.1054 -2.6597 0.9814 H 0 0 0 0 0 0 -4.3036 -3.2081 -0.1534 H 0 0 0 0 0 0 -4.7014 -5.2712 1.2717 H 0 0 0 0 0 0 -3.5540 -4.6776 2.4449 H 0 0 0 0 0 0 -5.0382 -5.6545 -1.0203 H 0 0 0 0 0 0 -4.8143 -6.7899 -3.2359 H 0 0 0 0 0 0 -2.6241 -7.6205 -4.0229 H 0 0 0 0 0 0 -0.5667 -7.3523 -2.6280 H 0 0 0 0 0 0 1.4461 -3.9461 1.4620 H 0 0 0 0 0 0 0.8603 -2.8508 2.6960 H 0 0 0 0 0 0 -0.6199 -1.2552 2.1162 H 0 0 0 0 0 0 -2.5834 0.0692 2.0608 H 0 0 0 0 0 0 -4.0456 1.6286 0.7898 H 0 0 0 0 0 0 -0.4353 -0.9353 -1.6033 H 0 0 0 0 0 0 -0.7439 -6.0447 -0.0368 N 0 3 0 0 0 0 0.2518 -6.2079 -0.0444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 53 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03851666 > 13.3847 > 0.000110147 > 1 > ZINC03851666-1495 $$$$ ZINC03851732 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.4818 1.0529 -2.8067 C 0 0 0 0 0 0 0.7269 0.7982 -1.4970 C 0 0 0 0 0 0 -0.0905 -0.4987 -1.5417 C 0 0 0 0 0 0 -0.8650 -0.7572 -0.2399 C 0 0 0 0 0 0 -1.5874 -2.0177 -0.2961 N 0 0 0 0 0 0 -1.0704 -3.2730 -0.0034 C 0 0 0 0 0 0 0.1934 -3.7298 0.4194 C 0 0 0 0 0 0 0.3987 -5.1167 0.5818 C 0 0 0 0 0 0 -0.6595 -6.0132 0.3223 C 0 0 0 0 0 0 -1.9314 -5.5513 -0.0674 C 0 0 0 0 0 0 -2.1493 -4.1731 -0.2465 C 0 0 0 0 0 0 -3.2762 -3.5031 -0.6781 N 0 0 0 0 0 0 -2.8657 -2.2333 -0.6887 C 0 0 0 0 0 0 -3.9001 -0.9293 -1.2645 S 0 0 0 0 0 0 -4.2813 -1.5788 -2.9277 C 0 0 1 0 0 0 -4.8407 -2.5050 -2.7892 H 0 0 0 0 0 0 -5.1927 -0.5972 -3.6837 C 0 0 0 0 0 0 -3.0078 -1.9050 -3.7289 C 0 0 0 0 0 0 -2.4900 -1.0397 -4.4317 O 0 0 0 0 0 0 -2.5442 -3.1601 -3.5961 N 0 0 0 0 0 0 -1.2979 -3.7282 -3.9753 C 0 0 0 0 0 0 -1.0660 -5.0639 -3.5806 C 0 0 0 0 0 0 0.1578 -5.6965 -3.8686 C 0 0 0 0 0 0 1.1629 -4.9991 -4.5636 C 0 0 0 0 0 0 0.9406 -3.6693 -4.9679 C 0 0 0 0 0 0 -0.2818 -3.0333 -4.6759 C 0 0 0 0 0 0 -0.4152 -7.7726 0.4942 S 0 0 0 0 0 0 -0.5330 -8.4003 -0.8273 O 0 0 0 0 0 0 0.7426 -8.0069 1.3653 O 0 0 0 0 0 0 -1.7875 -8.2251 1.3798 N 0 0 0 0 0 0 2.1817 0.2455 -3.0238 H 0 0 0 0 0 0 0.7927 1.1322 -3.6486 H 0 0 0 0 0 0 2.0506 1.9816 -2.7555 H 0 0 0 0 0 0 0.0646 1.6413 -1.2952 H 0 0 0 0 0 0 1.4386 0.7585 -0.6714 H 0 0 0 0 0 0 -0.7895 -0.4487 -2.3771 H 0 0 0 0 0 0 0.5730 -1.3395 -1.7502 H 0 0 0 0 0 0 -0.1808 -0.7899 0.6085 H 0 0 0 0 0 0 -1.5642 0.0552 -0.0384 H 0 0 0 0 0 0 0.9980 -3.0302 0.5907 H 0 0 0 0 0 0 1.3618 -5.5066 0.8863 H 0 0 0 0 0 0 -2.7194 -6.2649 -0.2553 H 0 0 0 0 0 0 -4.7209 0.3811 -3.7848 H 0 0 0 0 0 0 -5.4189 -0.9598 -4.6871 H 0 0 0 0 0 0 -6.1379 -0.4577 -3.1596 H 0 0 0 0 0 0 -3.1177 -3.7455 -3.0046 H 0 0 0 0 0 0 -1.8208 -5.6189 -3.0428 H 0 0 0 0 0 0 0.3239 -6.7171 -3.5531 H 0 0 0 0 0 0 2.1028 -5.4837 -4.7865 H 0 0 0 0 0 0 1.7103 -3.1311 -5.5017 H 0 0 0 0 0 0 -0.4067 -2.0104 -4.9962 H 0 0 0 0 0 0 -1.8365 -9.2409 1.3788 H 0 0 0 0 0 0 -1.6775 -7.8748 2.3282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03851732 > 15_S_14_18_17_16 > -51.682 > 0.000110097 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03851732-1496 $$$$ ZINC03851732 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8271 1.0612 0.7530 C 0 0 0 0 0 0 1.2995 0.9498 0.8172 C 0 0 0 0 0 0 0.7852 -0.3927 0.2813 C 0 0 0 0 0 0 -0.7459 -0.4975 0.3489 C 0 0 0 0 0 0 -1.2324 -1.7863 -0.1652 N 0 0 0 0 0 0 -1.2302 -2.9046 0.6729 C 0 0 0 0 0 0 -0.8321 -3.0847 1.9985 C 0 0 0 0 0 0 -0.9667 -4.3890 2.5300 C 0 0 0 0 0 0 -1.4790 -5.4405 1.7420 C 0 0 0 0 0 0 -1.8884 -5.2536 0.4072 C 0 0 0 0 0 0 -1.7466 -3.9676 -0.1044 C 0 0 0 0 0 0 -1.7154 -2.1163 -1.3959 C 0 0 0 0 0 0 -1.8673 -1.0112 -2.7704 S 0 0 0 0 0 0 -3.0925 -1.6865 -3.9353 C 0 0 1 0 0 0 -4.0065 -1.8642 -3.3664 H 0 0 0 0 0 0 -3.4272 -0.6566 -5.0307 C 0 0 0 0 0 0 -2.6511 -3.0448 -4.4968 C 0 0 0 0 0 0 -2.8643 -4.0506 -3.8146 O 0 0 0 0 0 0 -1.9643 -3.0439 -5.6505 N 0 0 0 0 0 0 -1.4371 -4.1480 -6.3715 C 0 0 0 0 0 0 -0.3602 -3.8987 -7.2492 C 0 0 0 0 0 0 0.1984 -4.9449 -8.0085 C 0 0 0 0 0 0 -0.3226 -6.2480 -7.9047 C 0 0 0 0 0 0 -1.4068 -6.5029 -7.0444 C 0 0 0 0 0 0 -1.9666 -5.4586 -6.2830 C 0 0 0 0 0 0 -1.6360 -7.0746 2.4409 S 0 0 0 0 0 0 -0.7596 -7.9848 1.6981 O 0 0 0 0 0 0 -1.5796 -6.9437 3.9006 O 0 0 0 0 0 0 -3.2332 -7.4847 2.0404 N 0 0 0 0 0 0 3.3096 0.2846 1.3473 H 0 0 0 0 0 0 3.1891 0.9726 -0.2720 H 0 0 0 0 0 0 3.1628 2.0254 1.1369 H 0 0 0 0 0 0 0.8581 1.7676 0.2454 H 0 0 0 0 0 0 0.9740 1.0871 1.8493 H 0 0 0 0 0 0 1.1131 -0.5145 -0.7526 H 0 0 0 0 0 0 1.2447 -1.2041 0.8467 H 0 0 0 0 0 0 -1.1107 -0.3602 1.3678 H 0 0 0 0 0 0 -1.2018 0.2967 -0.2452 H 0 0 0 0 0 0 -0.4295 -2.2749 2.5928 H 0 0 0 0 0 0 -0.6715 -4.6061 3.5513 H 0 0 0 0 0 0 -2.2708 -6.0971 -0.1535 H 0 0 0 0 0 0 -2.5346 -0.3048 -5.5490 H 0 0 0 0 0 0 -4.1112 -1.0690 -5.7745 H 0 0 0 0 0 0 -3.9135 0.2188 -4.5988 H 0 0 0 0 0 0 -1.7631 -2.1342 -6.0385 H 0 0 0 0 0 0 0.0549 -2.9060 -7.3478 H 0 0 0 0 0 0 1.0259 -4.7480 -8.6754 H 0 0 0 0 0 0 0.1039 -7.0500 -8.4911 H 0 0 0 0 0 0 -1.8150 -7.5010 -6.9752 H 0 0 0 0 0 0 -2.8112 -5.6846 -5.6497 H 0 0 0 0 0 0 -3.3108 -8.5015 2.0709 H 0 0 0 0 0 0 -3.8595 -7.0800 2.7346 H 0 0 0 0 0 0 -2.0293 -3.4366 -1.3617 N 0 3 0 0 0 0 -2.3872 -3.9209 -2.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03851732 > 14_S_13_17_16_15 > -37.073 > 0.000132738 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03851732-1497 $$$$ ZINC03851736 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 10.0169 1.7025 4.9274 C 0 0 0 0 0 0 10.2397 1.7502 3.4114 C 0 0 0 0 0 0 9.8858 0.4246 2.7238 C 0 0 0 0 0 0 10.1092 0.4749 1.2047 C 0 0 0 0 0 0 9.7742 -0.7906 0.5705 N 0 0 0 0 0 0 10.6394 -1.8556 0.3508 C 0 0 0 0 0 0 12.0026 -2.0753 0.6316 C 0 0 0 0 0 0 12.5852 -3.3069 0.2626 C 0 0 0 0 0 0 11.7978 -4.2904 -0.3732 C 0 0 0 0 0 0 10.4354 -4.0670 -0.6532 C 0 0 0 0 0 0 9.8383 -2.8446 -0.2919 C 0 0 0 0 0 0 8.5420 -2.4055 -0.4585 N 0 0 0 0 0 0 8.5759 -1.1853 0.0747 C 0 0 0 0 0 0 7.1568 -0.1415 0.1697 S 0 0 0 0 0 0 6.2912 -0.6192 -1.3741 C 0 0 2 0 0 0 6.2892 -1.7070 -1.4433 H 0 0 0 0 0 0 7.0233 -0.0522 -2.6056 C 0 0 0 0 0 0 4.8025 -0.2326 -1.3826 C 0 0 0 0 0 0 4.1725 -0.2801 -2.4374 O 0 0 0 0 0 0 4.2777 0.1452 -0.2038 N 0 0 0 0 0 0 2.9581 0.5572 0.1257 C 0 0 0 0 0 0 1.8309 0.3334 -0.7021 C 0 0 0 0 0 0 0.5525 0.7605 -0.2931 C 0 0 0 0 0 0 0.3847 1.4079 0.9452 C 0 0 0 0 0 0 1.4983 1.6252 1.7776 C 0 0 0 0 0 0 2.7772 1.1988 1.3702 C 0 0 0 0 0 0 12.5270 -5.8471 -0.8577 S 0 0 0 0 0 0 13.8136 -6.0329 -0.1755 O 0 0 0 0 0 0 11.4778 -6.8736 -0.8304 O 0 0 0 0 0 0 12.8614 -5.5612 -2.4918 N 0 0 0 0 0 0 10.6314 0.9318 5.3940 H 0 0 0 0 0 0 10.2755 2.6559 5.3890 H 0 0 0 0 0 0 8.9745 1.4908 5.1678 H 0 0 0 0 0 0 11.2817 2.0026 3.2096 H 0 0 0 0 0 0 9.6398 2.5558 2.9858 H 0 0 0 0 0 0 8.8436 0.1769 2.9314 H 0 0 0 0 0 0 10.4848 -0.3795 3.1545 H 0 0 0 0 0 0 11.1512 0.7081 0.9833 H 0 0 0 0 0 0 9.5185 1.2726 0.7528 H 0 0 0 0 0 0 12.5914 -1.3155 1.1234 H 0 0 0 0 0 0 13.6296 -3.5140 0.4602 H 0 0 0 0 0 0 9.8508 -4.8404 -1.1274 H 0 0 0 0 0 0 6.5366 -0.3567 -3.5333 H 0 0 0 0 0 0 7.0430 1.0377 -2.5857 H 0 0 0 0 0 0 8.0522 -0.4070 -2.6547 H 0 0 0 0 0 0 4.9593 0.1849 0.5401 H 0 0 0 0 0 0 1.9182 -0.1698 -1.6531 H 0 0 0 0 0 0 -0.3004 0.5872 -0.9330 H 0 0 0 0 0 0 -0.5973 1.7344 1.2563 H 0 0 0 0 0 0 1.3715 2.1194 2.7298 H 0 0 0 0 0 0 3.6197 1.3748 2.0231 H 0 0 0 0 0 0 13.4778 -6.3004 -2.8193 H 0 0 0 0 0 0 11.9831 -5.5673 -3.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03851736 > 15_R_14_18_17_16 > -43.7555 > 6.42569e-05 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03851736-1498 $$$$ ZINC03851736 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 11.4494 0.7921 5.2454 C 0 0 0 0 0 0 11.5861 1.1084 3.7516 C 0 0 0 0 0 0 10.6572 0.2511 2.8820 C 0 0 0 0 0 0 10.7996 0.5731 1.3868 C 0 0 0 0 0 0 9.9078 -0.2523 0.5589 N 0 0 0 0 0 0 10.3025 -1.5447 0.2031 C 0 0 0 0 0 0 11.4481 -2.2891 0.4875 C 0 0 0 0 0 0 11.5005 -3.5988 -0.0443 C 0 0 0 0 0 0 10.4415 -4.1076 -0.8229 C 0 0 0 0 0 0 9.2861 -3.3528 -1.1107 C 0 0 0 0 0 0 9.2454 -2.0677 -0.5780 C 0 0 0 0 0 0 8.6787 0.0281 0.0417 C 0 0 0 0 0 0 7.7889 1.5413 0.2693 S 0 0 0 0 0 0 6.5563 1.7050 -1.0606 C 0 0 2 0 0 0 7.0944 1.6089 -2.0051 H 0 0 0 0 0 0 5.9151 3.1053 -1.0388 C 0 0 0 0 0 0 5.5268 0.5676 -1.0216 C 0 0 0 0 0 0 5.8321 -0.5081 -1.5434 O 0 0 0 0 0 0 4.3963 0.7794 -0.3290 N 0 0 0 0 0 0 3.2994 -0.1000 -0.1280 C 0 0 0 0 0 0 2.9690 -1.1479 -1.0216 C 0 0 0 0 0 0 1.8532 -1.9696 -0.7701 C 0 0 0 0 0 0 1.0545 -1.7487 0.3674 C 0 0 0 0 0 0 1.3687 -0.6998 1.2514 C 0 0 0 0 0 0 2.4832 0.1239 1.0017 C 0 0 0 0 0 0 10.5693 -5.7738 -1.4511 S 0 0 0 0 0 0 11.1425 -6.6292 -0.4075 O 0 0 0 0 0 0 9.3026 -6.0902 -2.1209 O 0 0 0 0 0 0 11.7374 -5.6108 -2.6674 N 0 0 0 0 0 0 11.6983 -0.2481 5.4579 H 0 0 0 0 0 0 12.1181 1.4178 5.8378 H 0 0 0 0 0 0 10.4334 0.9726 5.5983 H 0 0 0 0 0 0 12.6229 0.9582 3.4477 H 0 0 0 0 0 0 11.3695 2.1656 3.5898 H 0 0 0 0 0 0 9.6239 0.4150 3.1929 H 0 0 0 0 0 0 10.8687 -0.8033 3.0633 H 0 0 0 0 0 0 11.8272 0.4386 1.0458 H 0 0 0 0 0 0 10.5551 1.6212 1.2048 H 0 0 0 0 0 0 12.2537 -1.8964 1.0940 H 0 0 0 0 0 0 12.3513 -4.2460 0.1407 H 0 0 0 0 0 0 8.4892 -3.7888 -1.7003 H 0 0 0 0 0 0 5.1276 3.1985 -1.7887 H 0 0 0 0 0 0 5.4863 3.3447 -0.0651 H 0 0 0 0 0 0 6.6592 3.8717 -1.2589 H 0 0 0 0 0 0 4.3334 1.6691 0.1433 H 0 0 0 0 0 0 3.5472 -1.3317 -1.9147 H 0 0 0 0 0 0 1.6037 -2.7669 -1.4556 H 0 0 0 0 0 0 0.1962 -2.3782 0.5574 H 0 0 0 0 0 0 0.7504 -0.5256 2.1207 H 0 0 0 0 0 0 2.7031 0.9246 1.6932 H 0 0 0 0 0 0 12.1606 -6.5251 -2.8259 H 0 0 0 0 0 0 11.2888 -5.2890 -3.5230 H 0 0 0 0 0 0 8.2753 -1.0692 -0.6483 N 0 3 0 0 0 0 7.3566 -1.1031 -1.1046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03851736 > 14_R_13_17_16_15 > -36.4129 > 7.85266e-05 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC03851736-1499 $$$$ ZINC03854152 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.2808 6.9509 0.8758 C 0 0 0 0 0 0 0.5800 5.5644 0.3446 C 0 0 0 0 0 0 1.9043 5.0970 0.2593 C 0 0 0 0 0 0 2.1235 3.7964 -0.2164 C 0 0 0 0 0 0 3.5096 3.3505 -0.2387 C 0 0 0 0 0 0 4.5349 4.1143 0.2002 C 0 0 0 0 0 0 4.2626 5.5127 0.7258 C 0 0 0 0 0 0 5.1545 6.3012 1.1922 N 0 0 0 0 0 0 4.8242 7.5786 1.6583 C 0 0 0 0 0 0 5.5666 8.6780 1.1818 C 0 0 0 0 0 0 5.2737 9.9830 1.6210 C 0 0 0 0 0 0 4.2408 10.1993 2.5533 C 0 0 0 0 0 0 3.5083 9.1047 3.0658 C 0 0 0 0 0 0 3.8080 7.8017 2.6177 C 0 0 0 0 0 0 2.3872 9.3089 4.0383 C 0 0 0 0 0 0 1.3936 8.5924 4.0448 O 0 0 0 0 0 0 2.5602 10.2687 4.9371 N 0 0 0 0 0 0 2.9408 5.9182 0.6330 O 0 0 0 0 0 0 5.8715 3.4839 0.1418 C 0 0 0 0 0 0 6.0772 2.3901 -0.3882 O 0 0 0 0 0 0 6.8680 4.1903 0.7100 N 0 0 0 0 0 0 8.2559 3.9028 0.8345 C 0 0 0 0 0 0 9.1006 4.9834 1.1693 C 0 0 0 0 0 0 10.4864 4.7874 1.3278 C 0 0 0 0 0 0 11.0393 3.5039 1.1605 C 0 0 0 0 0 0 10.2058 2.4171 0.8395 C 0 0 0 0 0 0 8.8202 2.6117 0.6799 C 0 0 0 0 0 0 10.7388 1.1818 0.6897 F 0 0 0 0 0 0 1.0213 3.0024 -0.6097 C 0 0 0 0 0 0 -0.2640 3.5782 -0.4915 C 0 0 0 0 0 0 -0.4826 4.8251 -0.0236 N 0 0 0 0 0 0 1.2186 1.5829 -1.1322 C 0 0 0 0 0 0 0.0296 0.9264 -1.5207 O 0 0 0 0 0 0 0.5192 7.0029 1.9381 H 0 0 0 0 0 0 0.8811 7.6963 0.3545 H 0 0 0 0 0 0 -0.7709 7.2084 0.7486 H 0 0 0 0 0 0 3.6917 2.3541 -0.6123 H 0 0 0 0 0 0 6.3566 8.5249 0.4609 H 0 0 0 0 0 0 5.8358 10.8194 1.2318 H 0 0 0 0 0 0 4.0079 11.2090 2.8584 H 0 0 0 0 0 0 3.2372 6.9717 3.0112 H 0 0 0 0 0 0 3.4171 10.7947 4.9471 H 0 0 0 0 0 0 1.8361 10.4077 5.6226 H 0 0 0 0 0 0 6.5723 5.0992 1.0557 H 0 0 0 0 0 0 8.6918 5.9754 1.3036 H 0 0 0 0 0 0 11.1255 5.6212 1.5791 H 0 0 0 0 0 0 12.1009 3.3459 1.2815 H 0 0 0 0 0 0 8.2163 1.7486 0.4472 H 0 0 0 0 0 0 -1.1529 3.0322 -0.7705 H 0 0 0 0 0 0 1.7050 0.9856 -0.3596 H 0 0 0 0 0 0 1.8893 1.6114 -1.9922 H 0 0 0 0 0 0 0.2437 0.0579 -1.8306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 31 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03854152 > -27.7911 > 0.000111675 > 1 > ZINC03854152-1500 $$$$ ZINC03854405 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.6279 -1.3851 1.1105 C 0 0 0 0 0 0 3.8744 -0.2103 0.5592 C 0 0 0 0 0 0 4.2799 0.6903 -0.4711 C 0 0 0 0 0 0 3.2020 1.5315 -0.5372 C 0 0 0 0 0 0 2.2432 1.1647 0.3903 N 0 0 0 0 0 0 2.6768 0.0675 1.0543 N 0 0 0 0 0 0 0.9735 1.7306 0.6872 C 0 0 0 0 0 0 -0.0737 0.9067 1.1614 C 0 0 0 0 0 0 -1.3361 1.4546 1.4632 C 0 0 0 0 0 0 -1.5627 2.8341 1.2979 C 0 0 0 0 0 0 -0.5248 3.6645 0.8342 C 0 0 0 0 0 0 0.7375 3.1158 0.5325 C 0 0 0 0 0 0 3.0591 2.5831 -1.3856 O 0 0 0 0 0 0 5.5318 0.6432 -1.1914 C 0 0 0 0 0 0 5.8516 0.8718 -2.4895 C 0 0 0 0 0 0 7.1767 0.8256 -3.0643 C 0 0 0 0 0 0 8.3455 0.6658 -2.4194 C 0 0 0 0 0 0 7.0391 1.0096 -4.4095 N 0 0 0 0 0 0 7.7280 1.5539 -4.9098 H 0 0 0 0 0 0 5.7030 1.2295 -4.7092 N 0 0 0 0 0 0 4.9352 1.1446 -3.5958 C 0 0 0 0 0 0 3.7107 1.2738 -3.5609 O 0 0 0 0 0 0 5.2909 1.4577 -6.0540 C 0 0 0 0 0 0 4.2164 2.3293 -6.3580 C 0 0 0 0 0 0 3.8382 2.5584 -7.6964 C 0 0 0 0 0 0 4.5390 1.9202 -8.7367 C 0 0 0 0 0 0 5.6106 1.0548 -8.4513 C 0 0 0 0 0 0 5.9890 0.8283 -7.1127 C 0 0 0 0 0 0 4.0671 2.1867 -10.4431 S 0 0 0 0 0 0 2.8635 3.0272 -10.4766 O 0 0 0 0 0 0 5.2594 2.5224 -11.2312 O 0 0 0 0 0 0 3.5748 0.6384 -10.9381 N 0 0 0 0 0 0 5.4083 -1.0577 1.7967 H 0 0 0 0 0 0 3.9693 -2.0625 1.6551 H 0 0 0 0 0 0 5.1001 -1.9567 0.3118 H 0 0 0 0 0 0 0.0926 -0.1528 1.2923 H 0 0 0 0 0 0 -2.1283 0.8145 1.8228 H 0 0 0 0 0 0 -2.5303 3.2553 1.5301 H 0 0 0 0 0 0 -0.6935 4.7243 0.7115 H 0 0 0 0 0 0 1.5257 3.7690 0.1894 H 0 0 0 0 0 0 3.2084 2.2190 -2.2583 H 0 0 0 0 0 0 6.3764 0.4303 -0.5568 H 0 0 0 0 0 0 8.3998 0.5397 -1.3482 H 0 0 0 0 0 0 9.2830 0.6560 -2.9563 H 0 0 0 0 0 0 3.6743 2.8335 -5.5706 H 0 0 0 0 0 0 3.0174 3.2221 -7.9279 H 0 0 0 0 0 0 6.1319 0.5727 -9.2661 H 0 0 0 0 0 0 6.8078 0.1541 -6.9063 H 0 0 0 0 0 0 2.6624 0.4433 -10.5323 H 0 0 0 0 0 0 3.5195 0.6361 -11.9542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03854405 > 28.1435 > 5.72585e-05 > 1 > ZINC03854405-1501 $$$$ ZINC03854741 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.2723 -10.8151 2.3107 C 0 0 0 0 0 0 -6.6463 -9.7929 1.2296 C 0 0 0 0 0 0 -6.2303 -8.4361 1.5905 N 0 0 0 0 0 0 -7.2911 -7.6807 2.2606 C 0 0 0 0 0 0 -8.1064 -6.8357 1.2733 C 0 0 0 0 0 0 -4.9895 -7.9291 1.3325 C 0 0 0 0 0 0 -3.9524 -8.7525 0.8270 C 0 0 0 0 0 0 -2.6724 -8.2316 0.5598 C 0 0 0 0 0 0 -2.4060 -6.8714 0.7940 C 0 0 0 0 0 0 -1.1020 -6.2803 0.5324 C 0 0 0 0 0 0 -0.8626 -4.9720 0.7580 C 0 0 0 0 0 0 -1.9604 -4.1053 1.2888 C 0 0 0 0 0 0 -2.0192 -2.8399 1.5615 N 0 0 0 0 0 0 -0.9771 -1.9847 1.4731 N 0 0 0 0 0 0 -1.0862 -0.6545 1.5757 C 0 0 0 0 0 0 -2.1634 -0.0656 1.6574 O 0 0 0 0 0 0 0.1911 0.1251 1.4733 C 0 0 0 0 0 0 0.1877 1.4093 0.8956 C 0 0 0 0 0 0 1.3940 2.1341 0.8300 C 0 0 0 0 0 0 1.4227 3.4179 0.2462 C 0 0 0 0 0 0 2.6337 4.1328 0.1840 C 0 0 0 0 0 0 3.8108 3.5643 0.7051 C 0 0 0 0 0 0 3.7726 2.2824 1.2879 C 0 0 0 0 0 0 2.5730 1.5492 1.3624 C 0 0 0 0 0 0 2.5708 0.3267 1.9306 N 0 0 0 0 0 0 1.4100 -0.3589 1.9927 C 0 0 0 0 0 0 -3.1973 -4.6865 1.5375 O 0 0 0 0 0 0 -3.4149 -6.0281 1.2954 C 0 0 0 0 0 0 -4.6923 -6.5613 1.5599 C 0 0 0 0 0 0 0.4524 -4.3854 0.4942 C 0 0 0 0 0 0 1.0822 -3.6164 1.2112 O 0 0 0 0 0 0 0.9984 -4.8063 -0.6425 N 0 0 0 0 0 0 -6.5903 -11.8168 2.0216 H 0 0 0 0 0 0 -5.1969 -10.8458 2.4841 H 0 0 0 0 0 0 -6.7532 -10.5770 3.2596 H 0 0 0 0 0 0 -7.7259 -9.8179 1.0717 H 0 0 0 0 0 0 -6.2194 -10.0777 0.2675 H 0 0 0 0 0 0 -7.9606 -8.3669 2.7820 H 0 0 0 0 0 0 -6.8717 -7.0528 3.0474 H 0 0 0 0 0 0 -8.8886 -6.2825 1.7933 H 0 0 0 0 0 0 -7.4832 -6.1119 0.7486 H 0 0 0 0 0 0 -8.5883 -7.4628 0.5231 H 0 0 0 0 0 0 -4.1114 -9.8027 0.6409 H 0 0 0 0 0 0 -1.9006 -8.8835 0.1785 H 0 0 0 0 0 0 -0.3250 -6.9391 0.1719 H 0 0 0 0 0 0 -0.0662 -2.4305 1.3555 H 0 0 0 0 0 0 -0.7321 1.8259 0.5104 H 0 0 0 0 0 0 0.5198 3.8567 -0.1528 H 0 0 0 0 0 0 2.6600 5.1182 -0.2620 H 0 0 0 0 0 0 4.7423 4.1106 0.6606 H 0 0 0 0 0 0 4.6708 1.8427 1.6922 H 0 0 0 0 0 0 1.4663 -1.3223 2.4786 H 0 0 0 0 0 0 -5.4401 -5.8822 1.9366 H 0 0 0 0 0 0 0.4946 -5.4297 -1.2520 H 0 0 0 0 0 0 1.9184 -4.4685 -0.8813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 29 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 28 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854741 > -22.3826 > 6.01489e-05 > 1 > ZINC03854741-1502 $$$$ ZINC03854809 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2314 10.4452 2.7199 C 0 0 0 0 0 0 1.1734 10.3634 2.1439 C 0 0 0 0 0 0 1.7473 11.5342 1.6075 C 0 0 0 0 0 0 3.0271 11.4997 1.0259 C 0 0 0 0 0 0 3.7428 10.2906 0.9733 C 0 0 0 0 0 0 3.1875 9.1117 1.5115 C 0 0 0 0 0 0 1.9079 9.1478 2.1177 C 0 0 0 0 0 0 1.3557 7.9349 2.6054 N 0 0 0 0 0 0 1.1595 7.5658 3.8956 C 0 0 0 0 0 0 1.4540 8.4433 5.2738 S 0 0 0 0 0 0 0.6784 6.3059 3.9754 N 0 0 0 0 0 0 0.6968 5.3141 2.9825 N 0 0 0 0 0 0 -0.3531 5.1063 2.0978 C 0 0 0 0 0 0 -1.3613 5.9670 1.8810 C 0 0 0 0 0 0 -2.5048 5.6247 0.9372 C 0 0 2 0 0 0 -3.3993 6.0811 1.3624 H 0 0 0 0 0 0 -2.7400 4.2136 0.8728 O 0 0 0 0 0 0 -1.6296 3.3993 0.8304 C 0 0 0 0 0 0 -0.4047 3.7970 1.4224 C 0 0 0 0 0 0 0.7148 2.9382 1.3321 C 0 0 0 0 0 0 0.6047 1.6885 0.6949 C 0 0 0 0 0 0 -0.6237 1.2843 0.1383 C 0 0 0 0 0 0 -1.7382 2.1407 0.2087 C 0 0 0 0 0 0 1.6970 0.8765 0.6262 O 0 0 0 0 0 0 -2.2882 6.1586 -0.5021 C 0 0 1 0 0 0 -1.5320 5.5230 -0.9650 H 0 0 0 0 0 0 -3.5562 6.0202 -1.3616 C 0 0 0 0 0 0 -1.7303 7.5766 -0.5462 C 0 0 0 0 0 0 -0.4207 7.8191 -1.0040 C 0 0 0 0 0 0 0.0484 9.1410 -1.0402 C 0 0 0 0 0 0 -0.8080 10.1700 -0.6164 C 0 0 0 0 0 0 -2.0578 9.9480 -0.1659 N 0 0 0 0 0 0 -2.5029 8.6789 -0.1309 C 0 0 0 0 0 0 3.9821 7.8190 1.4473 C 0 0 0 0 0 0 -0.1910 10.6226 3.7941 H 0 0 0 0 0 0 -0.7935 11.2613 2.2659 H 0 0 0 0 0 0 -0.7908 9.5277 2.5395 H 0 0 0 0 0 0 1.2019 12.4663 1.6355 H 0 0 0 0 0 0 3.4588 12.4021 0.6179 H 0 0 0 0 0 0 4.7239 10.2760 0.5216 H 0 0 0 0 0 0 1.1705 7.2155 1.9230 H 0 0 0 0 0 0 0.4387 5.9676 4.8988 H 0 0 0 0 0 0 1.3445 4.5515 3.1350 H 0 0 0 0 0 0 -1.3970 6.9362 2.3572 H 0 0 0 0 0 0 1.6710 3.2222 1.7430 H 0 0 0 0 0 0 -0.7241 0.3254 -0.3483 H 0 0 0 0 0 0 -2.6808 1.8373 -0.2223 H 0 0 0 0 0 0 1.5376 0.0533 0.1899 H 0 0 0 0 0 0 -3.3693 6.3316 -2.3897 H 0 0 0 0 0 0 -3.8961 4.9844 -1.3909 H 0 0 0 0 0 0 -4.3780 6.6219 -0.9734 H 0 0 0 0 0 0 0.2182 7.0087 -1.3233 H 0 0 0 0 0 0 1.0501 9.3700 -1.3728 H 0 0 0 0 0 0 -0.4757 11.1976 -0.6257 H 0 0 0 0 0 0 -3.5088 8.5409 0.2372 H 0 0 0 0 0 0 3.4468 7.0717 0.8617 H 0 0 0 0 0 0 4.9596 7.9721 0.9900 H 0 0 0 0 0 0 4.1396 7.4254 2.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03854809 > 15_R_17_14_25_16 > 25_S_15_28_27_26 > -43.3757 > 0.000167978 > 1 > 15_R_17_14_25_16 > 25_S_15_28_27_26 > 15_R_17_14_25_16 > 25_S_15_28_27_26 > ZINC03854809-1503 $$$$ ZINC03854810 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.1350 4.8179 0.5225 C 0 0 0 0 0 0 2.8241 4.0242 0.6053 C 0 0 1 0 0 0 2.0332 4.2050 -0.6854 C 0 0 0 0 0 0 1.3288 3.2033 -1.2398 C 0 0 0 0 0 0 1.3699 1.8845 -0.5873 C 0 0 0 0 0 0 0.4672 0.8431 -0.9023 C 0 0 0 0 0 0 0.5649 -0.4031 -0.2563 C 0 0 0 0 0 0 1.5635 -0.6214 0.7119 C 0 0 0 0 0 0 2.4568 0.4152 1.0403 C 0 0 0 0 0 0 2.3526 1.6700 0.4094 C 0 0 0 0 0 0 3.2489 2.6603 0.7501 O 0 0 0 0 0 0 -0.3133 -1.3935 -0.5811 O 0 0 0 0 0 0 0.5905 3.3137 -2.4122 N 0 0 0 0 0 0 0.4854 4.5137 -3.1329 N 0 0 0 0 0 0 -0.3828 5.5295 -2.9233 C 0 0 0 0 0 0 -0.3529 6.8675 -3.9054 S 0 0 0 0 0 0 -1.1627 5.2823 -1.8382 N 0 0 0 0 0 0 -2.1663 6.0854 -1.2354 C 0 0 0 0 0 0 -2.1910 6.1644 0.1712 C 0 0 0 0 0 0 -3.1826 6.9165 0.8291 C 0 0 0 0 0 0 -4.1851 7.5868 0.0860 C 0 0 0 0 0 0 -4.1738 7.4783 -1.3184 C 0 0 0 0 0 0 -3.1802 6.7299 -1.9779 C 0 0 0 0 0 0 -5.1913 8.3425 0.6462 O 0 0 0 0 0 0 -5.1876 8.5209 2.0548 C 0 0 0 0 0 0 2.0117 4.4806 1.8205 C 0 0 0 0 0 0 2.0633 3.7748 3.0403 C 0 0 0 0 0 0 1.3013 4.2323 4.1297 C 0 0 0 0 0 0 0.5167 5.3846 3.9637 C 0 0 0 0 0 0 0.4649 6.0765 2.8108 N 0 0 0 0 0 0 1.2060 5.6385 1.7734 C 0 0 0 0 0 0 3.9523 5.8872 0.4121 H 0 0 0 0 0 0 4.7369 4.6764 1.4206 H 0 0 0 0 0 0 4.7357 4.4945 -0.3284 H 0 0 0 0 0 0 2.0572 5.1872 -1.1359 H 0 0 0 0 0 0 -0.3122 0.9820 -1.6351 H 0 0 0 0 0 0 1.6541 -1.5752 1.2103 H 0 0 0 0 0 0 3.2235 0.2523 1.7831 H 0 0 0 0 0 0 -0.1854 -2.1956 -0.0979 H 0 0 0 0 0 0 0.1844 2.4869 -2.8329 H 0 0 0 0 0 0 1.1375 4.6064 -3.9016 H 0 0 0 0 0 0 -0.8829 4.4631 -1.3187 H 0 0 0 0 0 0 -1.4419 5.6593 0.7619 H 0 0 0 0 0 0 -3.1486 6.9611 1.9066 H 0 0 0 0 0 0 -4.9371 7.9771 -1.8969 H 0 0 0 0 0 0 -3.2063 6.6579 -3.0552 H 0 0 0 0 0 0 -6.0201 9.1649 2.3379 H 0 0 0 0 0 0 -5.3133 7.5714 2.5767 H 0 0 0 0 0 0 -4.2688 9.0016 2.3937 H 0 0 0 0 0 0 2.6753 2.8913 3.1468 H 0 0 0 0 0 0 1.3164 3.7107 5.0750 H 0 0 0 0 0 0 -0.0834 5.7620 4.7785 H 0 0 0 0 0 0 1.1395 6.2329 0.8741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 M END > ZINC03854810 > 2_S_11_26_3_1 > -27.0258 > 8.36319e-05 > 1 > 2_S_11_26_3_1 > 2_S_11_26_3_1 > ZINC03854810-1504 $$$$ ZINC03854811 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.0358 2.3407 0.5862 C 0 0 0 0 0 0 2.3870 1.1589 -0.1469 C 0 0 2 0 0 0 2.2940 1.4689 -1.6356 C 0 0 0 0 0 0 1.2506 1.0723 -2.3845 C 0 0 0 0 0 0 0.1449 0.3700 -1.7117 C 0 0 0 0 0 0 -0.8619 -0.3305 -2.4147 C 0 0 0 0 0 0 -1.9028 -0.9710 -1.7173 C 0 0 0 0 0 0 -1.9486 -0.9193 -0.3111 C 0 0 0 0 0 0 -0.9428 -0.2346 0.3961 C 0 0 0 0 0 0 0.1109 0.3931 -0.2959 C 0 0 0 0 0 0 1.0750 1.0618 0.4275 O 0 0 0 0 0 0 -2.8644 -1.6362 -2.4177 O 0 0 0 0 0 0 1.1309 1.2931 -3.7525 N 0 0 0 0 0 0 2.1264 1.9241 -4.5196 N 0 0 0 0 0 0 3.2948 1.4000 -4.9584 C 0 0 0 0 0 0 4.2685 2.2725 -5.9810 S 0 0 0 0 0 0 3.4801 0.1490 -4.4611 N 0 0 0 0 0 0 4.5885 -0.7326 -4.5648 C 0 0 0 0 0 0 4.3211 -2.1110 -4.6820 C 0 0 0 0 0 0 5.3752 -3.0439 -4.7264 C 0 0 0 0 0 0 6.7209 -2.6106 -4.6369 C 0 0 0 0 0 0 6.9808 -1.2338 -4.4968 C 0 0 0 0 0 0 5.9285 -0.3002 -4.4509 C 0 0 0 0 0 0 7.8117 -3.4513 -4.6717 O 0 0 0 0 0 0 7.5777 -4.8471 -4.7820 C 0 0 0 0 0 0 3.1901 -0.1203 0.1087 C 0 0 0 0 0 0 2.8723 -0.9684 1.1893 C 0 0 0 0 0 0 3.6378 -2.1285 1.4004 C 0 0 0 0 0 0 4.7028 -2.3977 0.5257 C 0 0 0 0 0 0 5.0283 -1.5928 -0.5013 N 0 0 0 0 0 0 4.2922 -0.4815 -0.6983 C 0 0 0 0 0 0 3.0772 2.1617 1.6609 H 0 0 0 0 0 0 4.0551 2.5161 0.2408 H 0 0 0 0 0 0 2.4687 3.2588 0.4286 H 0 0 0 0 0 0 3.1246 2.0053 -2.0717 H 0 0 0 0 0 0 -0.8516 -0.3928 -3.4915 H 0 0 0 0 0 0 -2.7453 -1.4008 0.2364 H 0 0 0 0 0 0 -0.9732 -0.1936 1.4747 H 0 0 0 0 0 0 -3.5239 -2.0412 -1.8753 H 0 0 0 0 0 0 0.2619 1.0696 -4.2216 H 0 0 0 0 0 0 1.9020 2.8672 -4.8114 H 0 0 0 0 0 0 2.6866 -0.2049 -3.9469 H 0 0 0 0 0 0 3.3028 -2.4650 -4.7434 H 0 0 0 0 0 0 5.1237 -4.0881 -4.8251 H 0 0 0 0 0 0 8.0014 -0.8906 -4.4154 H 0 0 0 0 0 0 6.1654 0.7447 -4.3185 H 0 0 0 0 0 0 7.0624 -5.0924 -5.7115 H 0 0 0 0 0 0 8.5327 -5.3723 -4.7864 H 0 0 0 0 0 0 6.9993 -5.2220 -3.9365 H 0 0 0 0 0 0 2.0512 -0.7378 1.8519 H 0 0 0 0 0 0 3.4159 -2.7996 2.2165 H 0 0 0 0 0 0 5.3119 -3.2798 0.6573 H 0 0 0 0 0 0 4.6027 0.1350 -1.5289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 M END > ZINC03854811 > 2_R_11_26_3_1 > -25.5499 > 6.38725e-05 > 1 > 2_R_11_26_3_1 > 2_R_11_26_3_1 > ZINC03854811-1505 $$$$ ZINC03854920 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 12.7115 -2.2677 3.3417 C 0 0 0 0 0 0 11.2080 -2.1047 3.2565 C 0 0 0 0 0 0 10.6216 -1.5189 2.1175 C 0 0 0 0 0 0 9.2239 -1.3664 2.0429 C 0 0 0 0 0 0 8.3930 -1.7923 3.0982 C 0 0 0 0 0 0 8.9890 -2.3790 4.2424 C 0 0 0 0 0 0 10.3871 -2.5323 4.3187 C 0 0 0 0 0 0 7.0381 -1.6036 2.9388 O 0 0 0 0 0 0 6.1712 -2.0265 3.9914 C 0 0 0 0 0 0 4.7165 -1.7302 3.6176 C 0 0 0 0 0 0 3.8037 -2.0199 4.3904 O 0 0 0 0 0 0 4.4955 -1.1524 2.4317 N 0 0 0 0 0 0 3.2100 -0.8435 1.9966 N 0 0 0 0 0 0 2.9349 -0.2820 0.7549 C 0 0 0 0 0 0 1.6870 -0.0102 0.3063 C 0 0 0 0 0 0 0.4623 -0.2698 1.0592 C 0 0 0 0 0 0 0.4122 -0.7702 2.1833 O 0 0 0 0 0 0 -0.6195 0.1291 0.3670 N 0 0 0 0 0 0 -1.9924 0.0524 0.7279 C 0 0 0 0 0 0 -2.5042 -0.8762 1.6657 C 0 0 0 0 0 0 -3.8816 -0.9077 1.9589 C 0 0 0 0 0 0 -4.7707 -0.0126 1.3222 C 0 0 0 0 0 0 -4.2636 0.8906 0.3649 C 0 0 0 0 0 0 -2.8867 0.9234 0.0704 C 0 0 0 0 0 0 -6.2419 -0.0394 1.6159 C 0 0 0 0 0 0 -7.0807 0.2560 0.7735 O 0 0 0 0 0 0 -6.5828 -0.3289 2.8646 N 0 0 0 0 0 0 4.1544 0.0247 -0.1037 C 0 0 0 0 0 0 13.1466 -2.3962 2.3502 H 0 0 0 0 0 0 13.1596 -1.3870 3.8023 H 0 0 0 0 0 0 12.9755 -3.1406 3.9394 H 0 0 0 0 0 0 11.2390 -1.1834 1.2968 H 0 0 0 0 0 0 8.7837 -0.9166 1.1653 H 0 0 0 0 0 0 8.3981 -2.7207 5.0783 H 0 0 0 0 0 0 10.8258 -2.9801 5.1987 H 0 0 0 0 0 0 6.4036 -1.4994 4.9178 H 0 0 0 0 0 0 6.2710 -3.0987 4.1662 H 0 0 0 0 0 0 5.2563 -0.9229 1.8084 H 0 0 0 0 0 0 2.4470 -1.0851 2.6333 H 0 0 0 0 0 0 1.5997 0.4270 -0.6773 H 0 0 0 0 0 0 -0.4276 0.5944 -0.5039 H 0 0 0 0 0 0 -1.8589 -1.5848 2.1639 H 0 0 0 0 0 0 -4.2468 -1.6378 2.6658 H 0 0 0 0 0 0 -4.9389 1.5639 -0.1449 H 0 0 0 0 0 0 -2.5278 1.6306 -0.6630 H 0 0 0 0 0 0 -5.8665 -0.4999 3.5497 H 0 0 0 0 0 0 -7.5613 -0.3235 3.0999 H 0 0 0 0 0 0 4.8437 0.6869 0.4218 H 0 0 0 0 0 0 4.6801 -0.8942 -0.3665 H 0 0 0 0 0 0 3.8749 0.5204 -1.0339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03854920 > -12.5028 > 5.35742e-05 > 1 > ZINC03854920-1506 $$$$ ZINC03855090 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.4709 0.0693 0.7915 C 0 0 0 0 0 0 -1.1892 -0.7386 0.6411 C 0 0 0 0 0 0 -0.4063 -0.7992 1.5845 O 0 0 0 0 0 0 -1.0201 -1.3495 -0.5445 N 0 0 0 0 0 0 0.0540 -2.1657 -0.9984 C 0 0 0 0 0 0 1.3252 -2.2122 -0.3781 C 0 0 0 0 0 0 2.3385 -3.0363 -0.9013 C 0 0 0 0 0 0 2.0962 -3.8168 -2.0465 C 0 0 0 0 0 0 0.8363 -3.7813 -2.6830 C 0 0 0 0 0 0 -0.1718 -2.9443 -2.1544 C 0 0 0 0 0 0 0.5870 -4.5890 -3.8913 C 0 0 0 0 0 0 -0.1090 -4.1053 -4.9379 C 0 0 0 0 0 0 1.0800 -5.8824 -3.8256 N 0 0 0 0 0 0 0.9031 -6.8201 -4.8388 N 0 0 0 0 0 0 1.2316 -8.1032 -4.6545 C 0 0 0 0 0 0 1.6887 -8.5227 -3.5917 O 0 0 0 0 0 0 0.9901 -8.9908 -5.8423 C 0 0 0 0 0 0 1.4530 -8.5642 -7.1054 C 0 0 0 0 0 0 1.2641 -9.3840 -8.2297 C 0 0 0 0 0 0 0.6400 -10.5717 -8.1407 N 0 0 0 0 0 0 0.1895 -11.0045 -6.9501 C 0 0 0 0 0 0 0.3366 -10.2509 -5.7542 C 0 0 0 0 0 0 -0.1786 -10.7725 -4.5387 C 0 0 0 0 0 0 -0.8236 -12.0224 -4.5084 C 0 0 0 0 0 0 -0.9654 -12.7667 -5.6904 C 0 0 0 0 0 0 -0.4605 -12.2523 -6.8974 C 0 0 0 0 0 0 1.7357 -8.9969 -9.5764 C 0 0 0 0 0 0 1.8529 -7.6430 -9.9535 C 0 0 0 0 0 0 2.3135 -7.3287 -11.2414 C 0 0 0 0 0 0 2.6582 -8.2590 -12.1483 N 0 0 0 0 0 0 2.5476 -9.5527 -11.7965 C 0 0 0 0 0 0 2.0980 -9.9650 -10.5346 C 0 0 0 0 0 0 -2.5232 0.8518 0.0346 H 0 0 0 0 0 0 -3.3442 -0.5758 0.6967 H 0 0 0 0 0 0 -2.5057 0.5444 1.7725 H 0 0 0 0 0 0 -1.7860 -1.2457 -1.1894 H 0 0 0 0 0 0 1.5526 -1.6194 0.4953 H 0 0 0 0 0 0 3.3068 -3.0635 -0.4232 H 0 0 0 0 0 0 2.8915 -4.4320 -2.4424 H 0 0 0 0 0 0 -1.1375 -2.9191 -2.6368 H 0 0 0 0 0 0 -0.3219 -4.6923 -5.8173 H 0 0 0 0 0 0 -0.4818 -3.0912 -4.9340 H 0 0 0 0 0 0 1.4705 -6.2450 -2.9598 H 0 0 0 0 0 0 0.5069 -6.4861 -5.7026 H 0 0 0 0 0 0 1.9966 -7.6363 -7.2068 H 0 0 0 0 0 0 -0.0875 -10.2340 -3.6072 H 0 0 0 0 0 0 -1.2070 -12.4113 -3.5742 H 0 0 0 0 0 0 -1.4588 -13.7282 -5.6725 H 0 0 0 0 0 0 -0.5676 -12.8182 -7.8098 H 0 0 0 0 0 0 1.5797 -6.8483 -9.2782 H 0 0 0 0 0 0 2.4060 -6.2987 -11.5529 H 0 0 0 0 0 0 2.8284 -10.2805 -12.5435 H 0 0 0 0 0 0 2.0263 -11.0170 -10.2994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03855090 > -87.5085 > 0.000121858 > 1 > ZINC03855090-1507 $$$$ ZINC03855096 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -12.4002 13.0998 -1.1895 C 0 0 0 0 0 0 -11.1352 13.5791 -0.7582 O 0 0 0 0 0 0 -10.1126 12.6693 -0.6041 C 0 0 0 0 0 0 -8.8730 13.1710 -0.1640 C 0 0 0 0 0 0 -7.7697 12.3168 0.0225 C 0 0 0 0 0 0 -7.8925 10.9295 -0.2254 C 0 0 0 0 0 0 -9.1299 10.4248 -0.6764 C 0 0 0 0 0 0 -10.2319 11.2820 -0.8616 C 0 0 0 0 0 0 -6.8242 10.0036 -0.0798 N 0 0 0 0 0 0 -5.6560 10.1391 0.5703 C 0 0 0 0 0 0 -5.3437 11.0991 1.2721 O 0 0 0 0 0 0 -4.7542 8.9410 0.4786 C 0 0 0 0 0 0 -3.9469 8.5843 1.5796 C 0 0 0 0 0 0 -3.0902 7.4688 1.5080 C 0 0 0 0 0 0 -3.0236 6.6910 0.3333 C 0 0 0 0 0 0 -3.8087 7.0649 -0.7831 C 0 0 0 0 0 0 -4.6646 8.1813 -0.7107 C 0 0 0 0 0 0 -2.1269 5.5893 0.3298 N 0 0 0 0 0 0 -2.0926 4.5107 -0.4722 C 0 0 0 0 0 0 -2.8899 4.2964 -1.3822 O 0 0 0 0 0 0 -0.9833 3.4942 -0.2039 C 0 0 0 0 0 0 -0.0302 3.7824 1.3291 S 0 0 0 0 0 0 1.0745 2.4226 1.2214 C 0 0 0 0 0 0 1.9667 2.2099 2.1988 N 0 0 0 0 0 0 2.0517 2.7893 3.0160 H 0 0 0 0 0 0 2.6941 1.0866 1.8511 C 0 0 0 0 0 0 3.7477 0.3742 2.4506 C 0 0 0 0 0 0 4.2614 -0.7614 1.7923 C 0 0 0 0 0 0 3.7215 -1.1687 0.5534 C 0 0 0 0 0 0 2.6635 -0.4451 -0.0386 C 0 0 0 0 0 0 2.1328 0.6941 0.6007 C 0 0 0 0 0 0 1.1128 1.5486 0.2187 N 0 0 0 0 0 0 -12.3378 12.6446 -2.1788 H 0 0 0 0 0 0 -12.8149 12.3785 -0.4840 H 0 0 0 0 0 0 -13.0977 13.9347 -1.2548 H 0 0 0 0 0 0 -8.7667 14.2279 0.0318 H 0 0 0 0 0 0 -6.8386 12.7540 0.3507 H 0 0 0 0 0 0 -9.2505 9.3710 -0.8803 H 0 0 0 0 0 0 -11.1594 10.8494 -1.2030 H 0 0 0 0 0 0 -6.9620 9.0957 -0.4918 H 0 0 0 0 0 0 -3.9876 9.1716 2.4868 H 0 0 0 0 0 0 -2.4881 7.2161 2.3687 H 0 0 0 0 0 0 -3.7597 6.5167 -1.7124 H 0 0 0 0 0 0 -5.2365 8.4532 -1.5859 H 0 0 0 0 0 0 -1.4385 5.5655 1.0681 H 0 0 0 0 0 0 -0.3033 3.5009 -1.0563 H 0 0 0 0 0 0 -1.4318 2.5009 -0.1630 H 0 0 0 0 0 0 4.1603 0.6861 3.3981 H 0 0 0 0 0 0 5.0723 -1.3243 2.2359 H 0 0 0 0 0 0 4.1207 -2.0412 0.0538 H 0 0 0 0 0 0 2.2487 -0.7541 -0.9856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 M END > ZINC03855096 > -24.3187 > 0.000129197 > 1 > ZINC03855096-1508 $$$$ ZINC03855096 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -12.5368 9.9646 -0.3661 C 0 0 0 0 0 0 -11.5170 10.9472 -0.4701 O 0 0 0 0 0 0 -10.2064 10.5429 -0.3464 C 0 0 0 0 0 0 -9.2201 11.5434 -0.4331 C 0 0 0 0 0 0 -7.8535 11.2265 -0.3183 C 0 0 0 0 0 0 -7.4474 9.8880 -0.1062 C 0 0 0 0 0 0 -8.4324 8.8810 -0.0301 C 0 0 0 0 0 0 -9.7991 9.2018 -0.1446 C 0 0 0 0 0 0 -6.0884 9.4845 -0.0008 N 0 0 0 0 0 0 -4.9986 10.2266 0.2591 C 0 0 0 0 0 0 -5.0116 11.4146 0.5722 O 0 0 0 0 0 0 -3.7031 9.4636 0.2574 C 0 0 0 0 0 0 -2.6727 9.8370 1.1461 C 0 0 0 0 0 0 -1.4379 9.1611 1.1386 C 0 0 0 0 0 0 -1.2114 8.0970 0.2415 C 0 0 0 0 0 0 -2.2341 7.7325 -0.6668 C 0 0 0 0 0 0 -3.4687 8.4123 -0.6591 C 0 0 0 0 0 0 0.0703 7.4853 0.2629 N 0 0 0 0 0 0 0.4190 6.2570 -0.1511 C 0 0 0 0 0 0 -0.3712 5.3968 -0.5476 O 0 0 0 0 0 0 1.8947 5.8814 -0.0306 C 0 0 0 0 0 0 2.2496 4.8468 1.4259 S 0 0 0 0 0 0 1.4371 3.2956 1.2090 C 0 0 0 0 0 0 0.3412 3.0410 0.4512 N 0 0 0 0 0 0 -0.1454 3.7801 -0.0700 H 0 0 0 0 0 0 0.0046 1.6953 0.5495 C 0 0 0 0 0 0 -1.0214 0.9548 -0.0292 C 0 0 0 0 0 0 -1.0691 -0.4185 0.2958 C 0 0 0 0 0 0 -0.1227 -1.0028 1.1645 C 0 0 0 0 0 0 0.9134 -0.2401 1.7473 C 0 0 0 0 0 0 0.9510 1.1124 1.4193 C 0 0 0 0 0 0 -12.4501 9.2151 -1.1538 H 0 0 0 0 0 0 -12.5183 9.4720 0.6070 H 0 0 0 0 0 0 -13.5098 10.4439 -0.4737 H 0 0 0 0 0 0 -9.5175 12.5698 -0.5915 H 0 0 0 0 0 0 -7.1378 12.0306 -0.4033 H 0 0 0 0 0 0 -8.1530 7.8495 0.1243 H 0 0 0 0 0 0 -10.5180 8.4003 -0.0744 H 0 0 0 0 0 0 -5.9102 8.5000 -0.0999 H 0 0 0 0 0 0 -2.8307 10.6575 1.8337 H 0 0 0 0 0 0 -0.6703 9.4773 1.8303 H 0 0 0 0 0 0 -2.0842 6.9517 -1.3976 H 0 0 0 0 0 0 -4.2218 8.1357 -1.3831 H 0 0 0 0 0 0 0.8028 8.0438 0.6754 H 0 0 0 0 0 0 2.5085 6.7817 0.0182 H 0 0 0 0 0 0 2.2007 5.3476 -0.9312 H 0 0 0 0 0 0 -1.7536 1.3911 -0.6962 H 0 0 0 0 0 0 -1.8487 -1.0401 -0.1293 H 0 0 0 0 0 0 -0.1967 -2.0610 1.3874 H 0 0 0 0 0 0 1.6287 -0.7060 2.4123 H 0 0 0 0 0 0 1.8146 2.1358 1.8072 N 0 3 0 0 0 0 2.6061 2.0664 2.4336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03855096 > 1.28326 > 0.000109948 > 1 > ZINC03855096-1509 $$$$ ZINC03855100 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.7519 -7.9347 2.2991 C 0 0 0 0 0 0 4.7677 -7.9124 0.7764 C 0 0 0 0 0 0 4.3296 -6.8558 0.0633 C 0 0 0 0 0 0 3.8362 -5.6738 0.5855 N 0 0 0 0 0 0 3.4685 -4.6007 -0.2174 N 0 0 0 0 0 0 3.1338 -3.4262 0.3308 C 0 0 0 0 0 0 3.1030 -3.2483 1.5478 O 0 0 0 0 0 0 2.7219 -2.3453 -0.6242 C 0 0 0 0 0 0 3.3396 -2.2080 -1.8912 C 0 0 0 0 0 0 2.9571 -1.1683 -2.7639 C 0 0 0 0 0 0 1.9636 -0.2496 -2.3716 C 0 0 0 0 0 0 1.3600 -0.3750 -1.1061 C 0 0 0 0 0 0 1.7333 -1.4151 -0.2342 C 0 0 0 0 0 0 0.1246 0.8213 -0.6013 S 0 0 0 0 0 0 -0.6136 1.2827 -1.7853 O 0 0 0 0 0 0 -0.5707 0.3531 0.6060 O 0 0 0 0 0 0 1.0571 2.1885 -0.1166 N 0 0 0 0 0 0 2.1110 2.2574 0.7182 C 0 0 0 0 0 0 3.0477 3.2987 0.5446 C 0 0 0 0 0 0 4.1675 3.3994 1.3934 C 0 0 0 0 0 0 4.3553 2.4619 2.4268 C 0 0 0 0 0 0 3.4189 1.4284 2.6153 C 0 0 0 0 0 0 2.2989 1.3290 1.7674 C 0 0 0 0 0 0 3.6440 0.2860 3.8872 Cl 0 0 0 0 0 0 5.2411 -9.1380 0.0987 C 0 0 0 0 0 0 4.5822 -9.6226 -1.0551 C 0 0 0 0 0 0 5.0359 -10.7841 -1.7103 C 0 0 0 0 0 0 6.1599 -11.4749 -1.2211 C 0 0 0 0 0 0 6.8275 -11.0013 -0.0766 C 0 0 0 0 0 0 6.3708 -9.8403 0.5776 C 0 0 0 0 0 0 4.1626 -8.7824 2.6498 H 0 0 0 0 0 0 5.7603 -8.0308 2.6997 H 0 0 0 0 0 0 4.3192 -7.0340 2.7320 H 0 0 0 0 0 0 4.3443 -6.8788 -1.0175 H 0 0 0 0 0 0 3.8061 -5.5021 1.5865 H 0 0 0 0 0 0 3.4344 -4.7662 -1.2111 H 0 0 0 0 0 0 4.1211 -2.8885 -2.1992 H 0 0 0 0 0 0 3.4309 -1.0694 -3.7304 H 0 0 0 0 0 0 1.6626 0.5541 -3.0281 H 0 0 0 0 0 0 1.2611 -1.4943 0.7355 H 0 0 0 0 0 0 0.8855 2.9919 -0.6980 H 0 0 0 0 0 0 2.9217 4.0265 -0.2443 H 0 0 0 0 0 0 4.8832 4.1963 1.2524 H 0 0 0 0 0 0 5.2128 2.5355 3.0801 H 0 0 0 0 0 0 1.5859 0.5386 1.9470 H 0 0 0 0 0 0 3.7108 -9.1120 -1.4379 H 0 0 0 0 0 0 4.5189 -11.1464 -2.5869 H 0 0 0 0 0 0 6.5091 -12.3662 -1.7223 H 0 0 0 0 0 0 7.6925 -11.5274 0.3005 H 0 0 0 0 0 0 6.9050 -9.4896 1.4475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03855100 > 3.75077 > 9.09673e-05 > 1 > ZINC03855100-1510 $$$$ ZINC03855114 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.1012 7.8944 -4.9438 C 0 0 0 0 0 0 -4.9065 7.2115 -5.6194 C 0 0 0 0 0 0 -3.8552 6.7329 -4.6089 C 0 0 0 0 0 0 -2.6580 6.0505 -5.2879 C 0 0 0 0 0 0 -1.6752 5.5980 -4.3155 N 0 0 0 0 0 0 -1.6366 4.3501 -3.7051 C 0 0 0 0 0 0 -2.4445 3.1989 -3.7928 C 0 0 0 0 0 0 -2.1120 2.0711 -3.0118 C 0 0 0 0 0 0 -0.9870 2.1166 -2.1610 C 0 0 0 0 0 0 -0.1810 3.2687 -2.0767 C 0 0 0 0 0 0 -0.4981 4.4025 -2.8484 C 0 0 0 0 0 0 0.1316 5.6263 -2.9302 N 0 0 0 0 0 0 -0.6208 6.2848 -3.8109 C 0 0 0 0 0 0 -0.2932 7.9472 -4.3037 S 0 0 0 0 0 0 1.1793 8.2810 -3.2731 C 0 0 0 0 0 0 1.7671 9.6840 -3.4241 C 0 0 0 0 0 0 2.7591 9.9833 -2.7648 O 0 0 0 0 0 0 1.1377 10.5095 -4.2791 N 0 0 0 0 0 0 1.4192 11.8559 -4.6385 C 0 0 0 0 0 0 0.4361 12.5370 -5.3888 C 0 0 0 0 0 0 0.6394 13.8700 -5.7953 C 0 0 0 0 0 0 1.8331 14.5349 -5.4590 C 0 0 0 0 0 0 2.8231 13.8629 -4.7182 C 0 0 0 0 0 0 2.6213 12.5298 -4.3107 C 0 0 0 0 0 0 -0.5476 0.6913 -1.1787 S 0 0 0 0 0 0 -1.6711 -0.2525 -1.1323 O 0 0 0 0 0 0 0.1220 1.1625 0.0397 O 0 0 0 0 0 0 0.6590 -0.0105 -2.1356 N 0 0 0 0 0 0 -6.8310 8.2241 -5.6840 H 0 0 0 0 0 0 -6.6095 7.2157 -4.2580 H 0 0 0 0 0 0 -5.7872 8.7709 -4.3760 H 0 0 0 0 0 0 -4.4481 7.9061 -6.3247 H 0 0 0 0 0 0 -5.2628 6.3651 -6.2082 H 0 0 0 0 0 0 -4.3180 6.0409 -3.9035 H 0 0 0 0 0 0 -3.5058 7.5832 -4.0210 H 0 0 0 0 0 0 -2.1789 6.7255 -5.9980 H 0 0 0 0 0 0 -2.9927 5.1899 -5.8682 H 0 0 0 0 0 0 -3.3053 3.1803 -4.4443 H 0 0 0 0 0 0 -2.7071 1.1673 -3.0515 H 0 0 0 0 0 0 0.6659 3.2838 -1.4078 H 0 0 0 0 0 0 0.9232 8.1326 -2.2235 H 0 0 0 0 0 0 1.9588 7.5584 -3.5166 H 0 0 0 0 0 0 0.3188 10.0966 -4.7014 H 0 0 0 0 0 0 -0.4872 12.0444 -5.6567 H 0 0 0 0 0 0 -0.1212 14.3830 -6.3656 H 0 0 0 0 0 0 1.9909 15.5578 -5.7698 H 0 0 0 0 0 0 3.7426 14.3683 -4.4610 H 0 0 0 0 0 0 3.4087 12.0471 -3.7522 H 0 0 0 0 0 0 0.8328 -0.9480 -1.7826 H 0 0 0 0 0 0 1.4947 0.5639 -2.0676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03855114 > -48.4355 > 0.000155748 > 1 > ZINC03855114-1511 $$$$ ZINC03855114 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2331 8.2382 -7.9907 C 0 0 0 0 0 0 0.9587 7.1720 -7.1617 C 0 0 0 0 0 0 0.4209 7.0732 -5.7284 C 0 0 0 0 0 0 1.1522 6.0018 -4.9047 C 0 0 0 0 0 0 0.6021 5.8851 -3.5468 N 0 0 0 0 0 0 -0.5401 5.1109 -3.3316 C 0 0 0 0 0 0 -1.3378 4.3573 -4.1936 C 0 0 0 0 0 0 -2.4538 3.7071 -3.6177 C 0 0 0 0 0 0 -2.7275 3.8225 -2.2403 C 0 0 0 0 0 0 -1.9166 4.5792 -1.3700 C 0 0 0 0 0 0 -0.8238 5.2184 -1.9490 C 0 0 0 0 0 0 1.0038 6.4616 -2.3816 C 0 0 0 0 0 0 2.3552 7.5794 -2.1920 S 0 0 0 0 0 0 1.6468 9.1106 -1.5106 C 0 0 0 0 0 0 0.2510 9.3841 -2.0633 C 0 0 0 0 0 0 -0.7078 8.8476 -1.5087 O 0 0 0 0 0 0 0.1830 10.1260 -3.1804 N 0 0 0 0 0 0 -0.9553 10.4560 -3.9642 C 0 0 0 0 0 0 -0.7252 10.8564 -5.2980 C 0 0 0 0 0 0 -1.8019 11.1984 -6.1383 C 0 0 0 0 0 0 -3.1200 11.1551 -5.6478 C 0 0 0 0 0 0 -3.3588 10.7747 -4.3141 C 0 0 0 0 0 0 -2.2834 10.4296 -3.4726 C 0 0 0 0 0 0 -4.1612 2.9857 -1.5835 S 0 0 0 0 0 0 -5.2971 3.2206 -2.4799 O 0 0 0 0 0 0 -4.2197 3.2747 -0.1460 O 0 0 0 0 0 0 -3.7281 1.3547 -1.7368 N 0 0 0 0 0 0 0.6196 8.2670 -9.0102 H 0 0 0 0 0 0 -0.8373 8.0382 -8.0498 H 0 0 0 0 0 0 0.3645 9.2319 -7.5632 H 0 0 0 0 0 0 2.0258 7.3990 -7.1416 H 0 0 0 0 0 0 0.8608 6.2064 -7.6599 H 0 0 0 0 0 0 -0.6483 6.8605 -5.7612 H 0 0 0 0 0 0 0.5232 8.0419 -5.2384 H 0 0 0 0 0 0 2.2115 6.2511 -4.8194 H 0 0 0 0 0 0 1.1088 5.0259 -5.3903 H 0 0 0 0 0 0 -1.1309 4.2846 -5.2531 H 0 0 0 0 0 0 -3.1319 3.1141 -4.2220 H 0 0 0 0 0 0 -2.1779 4.6526 -0.3222 H 0 0 0 0 0 0 1.5806 9.0175 -0.4262 H 0 0 0 0 0 0 2.3164 9.9471 -1.7131 H 0 0 0 0 0 0 1.0663 10.4382 -3.5548 H 0 0 0 0 0 0 0.2783 10.9006 -5.6959 H 0 0 0 0 0 0 -1.6173 11.5002 -7.1596 H 0 0 0 0 0 0 -3.9466 11.4243 -6.2906 H 0 0 0 0 0 0 -4.3697 10.7563 -3.9325 H 0 0 0 0 0 0 -2.5044 10.1622 -2.4503 H 0 0 0 0 0 0 -4.5836 0.7997 -1.7545 H 0 0 0 0 0 0 -3.1604 1.0816 -0.9369 H 0 0 0 0 0 0 0.1589 6.0458 -1.4023 N 0 3 0 0 0 0 0.2148 6.3940 -0.4555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03855114 > -38.4708 > 5.66879e-05 > 1 > ZINC03855114-1512 $$$$ ZINC03855117 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.7608 -4.7721 1.7206 C 0 0 0 0 0 0 -7.3738 -4.8287 1.0701 C 0 0 0 0 0 0 -6.9674 -3.4913 0.4365 C 0 0 0 0 0 0 -5.5778 -3.5506 -0.2159 C 0 0 0 0 0 0 -5.2070 -2.2738 -0.8066 N 0 0 0 0 0 0 -4.5202 -1.2438 -0.1755 C 0 0 0 0 0 0 -3.9917 -1.0782 1.1205 C 0 0 0 0 0 0 -3.3340 0.1292 1.4405 C 0 0 0 0 0 0 -3.2246 1.1445 0.4665 C 0 0 0 0 0 0 -3.7457 0.9711 -0.8307 C 0 0 0 0 0 0 -4.4061 -0.2254 -1.1670 C 0 0 0 0 0 0 -4.9947 -0.6148 -2.3516 N 0 0 0 0 0 0 -5.4529 -1.8326 -2.0648 C 0 0 0 0 0 0 -6.3320 -2.8281 -3.2258 S 0 0 0 0 0 0 -6.3412 -1.6890 -4.6543 C 0 0 0 0 0 0 -7.0560 -2.2217 -5.8961 C 0 0 0 0 0 0 -7.0072 -1.5678 -6.9344 O 0 0 0 0 0 0 -7.7032 -3.3908 -5.7632 N 0 0 0 0 0 0 -8.4536 -4.1479 -6.7014 C 0 0 0 0 0 0 -8.7196 -3.7500 -8.0348 C 0 0 0 0 0 0 -9.4799 -4.5802 -8.8824 C 0 0 0 0 0 0 -9.9804 -5.8084 -8.4093 C 0 0 0 0 0 0 -9.7200 -6.2065 -7.0841 C 0 0 0 0 0 0 -8.9608 -5.3785 -6.2363 C 0 0 0 0 0 0 -8.7140 -5.7657 -4.9609 F 0 0 0 0 0 0 -2.3722 2.6681 0.8463 S 0 0 0 0 0 0 -1.4632 2.4281 1.9737 O 0 0 0 0 0 0 -3.3356 3.7748 0.8500 O 0 0 0 0 0 0 -1.3958 2.8684 -0.5248 N 0 0 0 0 0 0 -8.7964 -4.0244 2.5136 H 0 0 0 0 0 0 -9.5305 -4.5222 0.9896 H 0 0 0 0 0 0 -9.0237 -5.7343 2.1612 H 0 0 0 0 0 0 -7.3661 -5.6116 0.3102 H 0 0 0 0 0 0 -6.6370 -5.1199 1.8199 H 0 0 0 0 0 0 -6.9807 -2.7095 1.1975 H 0 0 0 0 0 0 -7.7095 -3.2060 -0.3109 H 0 0 0 0 0 0 -5.5428 -4.3265 -0.9816 H 0 0 0 0 0 0 -4.8241 -3.8222 0.5239 H 0 0 0 0 0 0 -4.0913 -1.8612 1.8572 H 0 0 0 0 0 0 -2.9135 0.2929 2.4248 H 0 0 0 0 0 0 -3.6446 1.7647 -1.5556 H 0 0 0 0 0 0 -6.8193 -0.7529 -4.3641 H 0 0 0 0 0 0 -5.3129 -1.4508 -4.9282 H 0 0 0 0 0 0 -7.6292 -3.8086 -4.8444 H 0 0 0 0 0 0 -8.3556 -2.8155 -8.4331 H 0 0 0 0 0 0 -9.6785 -4.2703 -9.8986 H 0 0 0 0 0 0 -10.5633 -6.4433 -9.0610 H 0 0 0 0 0 0 -10.1008 -7.1462 -6.7130 H 0 0 0 0 0 0 -0.6499 2.1788 -0.4832 H 0 0 0 0 0 0 -1.0165 3.8116 -0.5014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03855117 > -55.7003 > 0.000162659 > 1 > ZINC03855117-1513 $$$$ ZINC03855117 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.8564 -6.3048 -1.6984 C 0 0 0 0 0 0 -6.3565 -5.9888 -1.6739 C 0 0 0 0 0 0 -6.0588 -4.5190 -1.9963 C 0 0 0 0 0 0 -4.5536 -4.2111 -1.9721 C 0 0 0 0 0 0 -4.2804 -2.7894 -2.2263 N 0 0 0 0 0 0 -4.3725 -1.8729 -1.1769 C 0 0 0 0 0 0 -4.6883 -2.0238 0.1742 C 0 0 0 0 0 0 -4.7049 -0.8463 0.9577 C 0 0 0 0 0 0 -4.4137 0.4073 0.3816 C 0 0 0 0 0 0 -4.0844 0.5555 -0.9800 C 0 0 0 0 0 0 -4.0757 -0.6093 -1.7418 C 0 0 0 0 0 0 -3.9626 -2.1469 -3.3829 C 0 0 0 0 0 0 -3.8043 -2.8922 -4.9723 S 0 0 0 0 0 0 -5.0442 -2.0799 -6.0260 C 0 0 0 0 0 0 -6.3266 -1.7665 -5.2596 C 0 0 0 0 0 0 -6.3734 -0.7287 -4.5999 O 0 0 0 0 0 0 -7.2896 -2.6979 -5.2969 N 0 0 0 0 0 0 -8.5431 -2.7249 -4.6322 C 0 0 0 0 0 0 -9.1779 -1.5939 -4.0636 C 0 0 0 0 0 0 -10.4280 -1.7333 -3.4281 C 0 0 0 0 0 0 -11.0525 -2.9940 -3.3608 C 0 0 0 0 0 0 -10.4290 -4.1178 -3.9361 C 0 0 0 0 0 0 -9.1818 -3.9794 -4.5723 C 0 0 0 0 0 0 -8.5779 -5.0581 -5.1269 F 0 0 0 0 0 0 -4.4452 1.8764 1.3934 S 0 0 0 0 0 0 -4.4100 1.4549 2.7976 O 0 0 0 0 0 0 -5.4719 2.7813 0.8683 O 0 0 0 0 0 0 -2.9403 2.5803 1.0481 N 0 0 0 0 0 0 -8.4070 -5.6909 -0.9850 H 0 0 0 0 0 0 -8.2813 -6.1333 -2.6874 H 0 0 0 0 0 0 -8.0371 -7.3497 -1.4431 H 0 0 0 0 0 0 -5.8443 -6.6345 -2.3891 H 0 0 0 0 0 0 -5.9550 -6.2408 -0.6914 H 0 0 0 0 0 0 -6.5870 -3.8827 -1.2853 H 0 0 0 0 0 0 -6.4636 -4.2794 -2.9801 H 0 0 0 0 0 0 -4.0385 -4.7962 -2.7363 H 0 0 0 0 0 0 -4.1033 -4.4939 -1.0196 H 0 0 0 0 0 0 -4.9243 -2.9880 0.6048 H 0 0 0 0 0 0 -4.9508 -0.8851 2.0137 H 0 0 0 0 0 0 -3.8783 1.5452 -1.3661 H 0 0 0 0 0 0 -4.6285 -1.1465 -6.4063 H 0 0 0 0 0 0 -5.2535 -2.7064 -6.8938 H 0 0 0 0 0 0 -7.0833 -3.5467 -5.8068 H 0 0 0 0 0 0 -8.7359 -0.6104 -4.1127 H 0 0 0 0 0 0 -10.9137 -0.8684 -2.9981 H 0 0 0 0 0 0 -12.0137 -3.0980 -2.8768 H 0 0 0 0 0 0 -10.9061 -5.0861 -3.8946 H 0 0 0 0 0 0 -2.2302 2.1355 1.6276 H 0 0 0 0 0 0 -2.9971 3.5698 1.2897 H 0 0 0 0 0 0 -3.8170 -0.8270 -3.0964 N 0 3 0 0 0 0 -3.6349 -0.1351 -3.8095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03855117 > -45.3788 > 0.000100602 > 1 > ZINC03855117-1514 $$$$ ZINC03855154 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.5062 3.0699 -3.3390 C 0 0 0 0 0 0 0.3831 2.1162 -2.2858 C 0 0 0 0 0 0 -0.8551 2.1269 -1.6977 C 0 0 0 0 0 0 -1.8906 3.3420 -2.4130 S 0 0 0 0 0 0 -0.6393 3.7956 -3.5357 C 0 0 0 0 0 0 -1.2859 1.2952 -0.6110 C 0 0 0 0 0 0 -2.4291 0.6237 -0.3217 C 0 0 0 0 0 0 -2.6218 -0.0919 0.9144 C 0 0 0 0 0 0 -3.7015 -0.0815 1.7662 C 0 0 0 0 0 0 -3.5186 -0.9054 2.9154 C 0 0 0 0 0 0 -2.2973 -1.5256 2.9355 C 0 0 0 0 0 0 -1.3425 -1.1069 1.5404 S 0 0 0 0 0 0 -3.5542 0.4823 -1.2953 C 0 0 0 0 0 0 -4.7368 0.3411 -0.9800 O 0 0 0 0 0 0 -3.1441 0.5035 -2.5739 O 0 0 0 0 0 0 -4.1008 0.4232 -3.6269 C 0 0 0 0 0 0 -3.4004 0.5131 -4.9861 C 0 0 0 0 0 0 -4.0623 0.3543 -6.0100 O 0 0 0 0 0 0 -2.0784 0.7615 -4.9678 N 0 0 0 0 0 0 -1.1597 0.8629 -6.0458 C 0 0 0 0 0 0 -1.5411 1.1725 -7.3728 C 0 0 0 0 0 0 -0.5688 1.2788 -8.3869 C 0 0 0 0 0 0 0.8015 1.0981 -8.0894 C 0 0 0 0 0 0 1.1778 0.7826 -6.7671 C 0 0 0 0 0 0 0.2063 0.6715 -5.7537 C 0 0 0 0 0 0 1.8508 1.1950 -9.1586 C 0 0 0 0 0 0 2.9061 0.5764 -9.0944 O 0 0 0 0 0 0 1.6090 2.0506 -10.1431 N 0 0 0 0 0 0 1.4165 3.1843 -3.9108 H 0 0 0 0 0 0 1.1962 1.4630 -2.0029 H 0 0 0 0 0 0 -0.8238 4.5740 -4.2630 H 0 0 0 0 0 0 -0.5371 1.2530 0.1659 H 0 0 0 0 0 0 -4.6104 0.4812 1.6059 H 0 0 0 0 0 0 -4.2802 -1.0090 3.6752 H 0 0 0 0 0 0 -1.8982 -2.1988 3.6808 H 0 0 0 0 0 0 -4.6501 -0.5184 -3.5728 H 0 0 0 0 0 0 -4.8232 1.2379 -3.5516 H 0 0 0 0 0 0 -1.6933 0.8316 -4.0354 H 0 0 0 0 0 0 -2.5761 1.3321 -7.6362 H 0 0 0 0 0 0 -0.8920 1.4890 -9.3954 H 0 0 0 0 0 0 2.2206 0.6219 -6.5310 H 0 0 0 0 0 0 0.5217 0.4294 -4.7495 H 0 0 0 0 0 0 0.7607 2.5901 -10.1402 H 0 0 0 0 0 0 2.3095 2.1540 -10.8585 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03855154 > -20.8078 > 8.55386e-05 > 1 > ZINC03855154-1515 $$$$ ZINC03856061 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1757 1.7836 1.2807 C 0 0 0 0 0 0 -0.2925 1.1205 0.2162 C 0 0 0 0 0 0 -0.6982 1.5149 -1.2173 C 0 0 0 0 0 0 0.1620 0.8707 -2.3112 C 0 0 0 0 0 0 1.0846 0.1166 -1.9958 O 0 0 0 0 0 0 -0.2588 1.2634 -3.5703 N 0 0 0 0 0 0 0.2951 0.8551 -4.6554 C 0 0 0 0 0 0 -0.0921 1.2287 -6.0286 C 0 0 0 0 0 0 0.6123 0.6928 -6.9679 N 0 0 0 0 0 0 1.5858 -0.1187 -6.5706 N 0 0 0 0 0 0 1.6854 -0.2754 -4.8482 S 0 0 0 0 0 0 2.4166 -0.7311 -7.4543 C 0 0 0 0 0 0 2.0619 -0.8603 -8.8199 C 0 0 0 0 0 0 2.9230 -1.4942 -9.7375 C 0 0 0 0 0 0 4.1678 -2.0074 -9.3112 C 0 0 0 0 0 0 4.5206 -1.8975 -7.9509 C 0 0 0 0 0 0 3.6588 -1.2629 -7.0346 C 0 0 0 0 0 0 5.0932 -2.7007 -10.2679 C 0 0 0 0 0 0 5.8352 -3.6081 -9.9139 O 0 0 0 0 0 0 5.1182 -2.2264 -11.5064 N 0 0 0 0 0 0 -1.2249 2.1662 -6.3421 C 0 0 0 0 0 0 -1.9399 2.7000 -5.4941 O 0 0 0 0 0 0 -1.4163 2.3919 -7.6522 N 0 0 0 0 0 0 -2.4504 3.2508 -8.2039 C 0 0 0 0 0 0 -2.5551 3.0880 -9.7093 C 0 0 0 0 0 0 -2.5094 4.2193 -10.5510 C 0 0 0 0 0 0 -2.6021 4.0666 -11.9484 C 0 0 0 0 0 0 -2.7433 2.7829 -12.5099 C 0 0 0 0 0 0 -2.7934 1.6510 -11.6736 C 0 0 0 0 0 0 -2.6999 1.8031 -10.2765 C 0 0 0 0 0 0 -1.1150 2.8709 1.2229 H 0 0 0 0 0 0 -2.2216 1.4997 1.1589 H 0 0 0 0 0 0 -0.8663 1.4870 2.2833 H 0 0 0 0 0 0 -0.3484 0.0368 0.3303 H 0 0 0 0 0 0 0.7484 1.3956 0.3939 H 0 0 0 0 0 0 -1.7387 1.2389 -1.3938 H 0 0 0 0 0 0 -0.6405 2.5983 -1.3308 H 0 0 0 0 0 0 1.1151 -0.4845 -9.1783 H 0 0 0 0 0 0 2.6095 -1.5956 -10.7658 H 0 0 0 0 0 0 5.4627 -2.3026 -7.6080 H 0 0 0 0 0 0 3.9775 -1.1912 -6.0059 H 0 0 0 0 0 0 4.5504 -1.4341 -11.7525 H 0 0 0 0 0 0 5.7550 -2.6537 -12.1588 H 0 0 0 0 0 0 -0.7913 1.9379 -8.3031 H 0 0 0 0 0 0 -3.4160 3.0068 -7.7565 H 0 0 0 0 0 0 -2.2331 4.2877 -7.9423 H 0 0 0 0 0 0 -2.4019 5.2086 -10.1297 H 0 0 0 0 0 0 -2.5669 4.9355 -12.5897 H 0 0 0 0 0 0 -2.8176 2.6672 -13.5816 H 0 0 0 0 0 0 -2.9086 0.6665 -12.1036 H 0 0 0 0 0 0 -2.7484 0.9314 -9.6392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03856061 > 16.6598 > 0.000102944 > 1 > ZINC03856061-1516 $$$$ ZINC03856062 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.2551 -1.8855 -0.8049 C 0 0 0 0 0 0 -2.9013 -0.6858 0.0830 C 0 0 0 0 0 0 -1.3834 -0.5022 0.2539 C 0 0 0 0 0 0 -1.0519 0.7058 1.1302 C 0 0 0 0 0 0 -0.6432 1.7441 0.6077 O 0 0 0 0 0 0 -1.2107 0.4534 2.4796 N 0 0 0 0 0 0 -1.5401 1.3809 3.3064 C 0 0 0 0 0 0 -2.2328 2.7006 3.2448 C 0 0 0 0 0 0 -2.2551 3.3477 4.3602 N 0 0 0 0 0 0 -1.6847 2.7385 5.3928 N 0 0 0 0 0 0 -1.1327 1.1383 5.0255 S 0 0 0 0 0 0 -1.5503 3.3462 6.5998 C 0 0 0 0 0 0 -2.3625 4.4513 6.9542 C 0 0 0 0 0 0 -2.2244 5.0815 8.2070 C 0 0 0 0 0 0 -1.2731 4.6138 9.1405 C 0 0 0 0 0 0 -0.4495 3.5255 8.7876 C 0 0 0 0 0 0 -0.5895 2.8956 7.5352 C 0 0 0 0 0 0 -1.0969 5.2808 10.4734 C 0 0 0 0 0 0 -0.0136 5.3216 11.0428 O 0 0 0 0 0 0 -2.1968 5.7610 11.0384 N 0 0 0 0 0 0 -2.9120 3.2717 2.0369 C 0 0 0 0 0 0 -3.4267 2.5813 1.1572 O 0 0 0 0 0 0 -3.0025 4.6109 2.0202 N 0 0 0 0 0 0 -3.6505 5.3778 0.9699 C 0 0 0 0 0 0 -3.4483 6.8687 1.1693 C 0 0 0 0 0 0 -4.5558 7.7427 1.1607 C 0 0 0 0 0 0 -4.3682 9.1259 1.3508 C 0 0 0 0 0 0 -3.0726 9.6413 1.5480 C 0 0 0 0 0 0 -1.9636 8.7735 1.5530 C 0 0 0 0 0 0 -2.1507 7.3904 1.3632 C 0 0 0 0 0 0 -4.3359 -1.9864 -0.9073 H 0 0 0 0 0 0 -2.8365 -1.7727 -1.8054 H 0 0 0 0 0 0 -2.8730 -2.8154 -0.3829 H 0 0 0 0 0 0 -3.3711 -0.8102 1.0598 H 0 0 0 0 0 0 -3.3325 0.2204 -0.3462 H 0 0 0 0 0 0 -0.9385 -1.3961 0.6927 H 0 0 0 0 0 0 -0.9125 -0.3671 -0.7206 H 0 0 0 0 0 0 -3.1038 4.8292 6.2657 H 0 0 0 0 0 0 -2.8462 5.9343 8.4350 H 0 0 0 0 0 0 0.2982 3.1724 9.4844 H 0 0 0 0 0 0 0.0657 2.0692 7.3059 H 0 0 0 0 0 0 -3.0852 5.6525 10.5805 H 0 0 0 0 0 0 -2.1098 6.1848 11.9475 H 0 0 0 0 0 0 -2.6191 5.1232 2.8018 H 0 0 0 0 0 0 -3.2415 5.0931 -0.0015 H 0 0 0 0 0 0 -4.7141 5.1339 0.9496 H 0 0 0 0 0 0 -5.5538 7.3568 1.0099 H 0 0 0 0 0 0 -5.2188 9.7921 1.3437 H 0 0 0 0 0 0 -2.9290 10.7026 1.6916 H 0 0 0 0 0 0 -0.9688 9.1692 1.6985 H 0 0 0 0 0 0 -1.2941 6.7313 1.3589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03856062 > 23.2033 > 8.43974e-05 > 1 > ZINC03856062-1517 $$$$ ZINC03857095 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.1594 3.7804 -4.9115 C 0 0 0 0 0 0 1.2824 3.0004 -3.9542 C 0 0 0 0 0 0 1.4201 3.1777 -2.5624 C 0 0 0 0 0 0 0.6110 2.4445 -1.6743 C 0 0 0 0 0 0 -0.3453 1.5324 -2.1690 C 0 0 0 0 0 0 -0.4693 1.3444 -3.5607 C 0 0 0 0 0 0 0.3383 2.0784 -4.4506 C 0 0 0 0 0 0 -1.1641 0.8148 -1.2926 N 0 0 0 0 0 0 -2.2284 1.3806 -0.8154 C 0 0 0 0 0 0 -2.5663 2.6849 -1.1687 N 0 0 0 0 0 0 -1.9281 3.1274 -1.8120 H 0 0 0 0 0 0 -3.6926 3.3248 -0.6812 C 0 0 0 0 0 0 -4.4907 2.7189 0.1394 N 0 0 0 0 0 0 -4.1275 1.3572 0.5023 C 0 0 0 0 0 0 -3.0925 0.7193 0.0731 N 0 0 0 0 0 0 -5.0431 0.6150 1.4576 C 0 0 0 0 0 0 -4.9215 1.1267 2.8963 C 0 0 0 0 0 0 -5.9257 1.4284 3.5416 O 0 0 0 0 0 0 -3.5357 1.2267 3.5308 C 0 0 0 0 0 0 -2.7043 -0.3934 3.5507 S 0 0 0 0 0 0 -1.1831 0.0657 2.7965 C 0 0 0 0 0 0 -0.5976 1.2560 2.9770 N 0 0 0 0 0 0 0.5969 1.3004 2.2678 C 0 0 0 0 0 0 1.4998 2.3848 2.2136 C 0 0 0 0 0 0 2.6883 2.3111 1.4601 C 0 0 0 0 0 0 2.9883 1.1444 0.7317 C 0 0 0 0 0 0 2.1056 0.0478 0.7645 C 0 0 0 0 0 0 0.9292 0.1267 1.5323 C 0 0 0 0 0 0 -0.3245 -1.0862 1.7673 S 0 0 0 0 0 0 -3.9229 4.6180 -1.1012 N 0 0 0 0 0 0 1.6390 3.9697 -5.8508 H 0 0 0 0 0 0 2.4447 4.7426 -4.4852 H 0 0 0 0 0 0 3.0680 3.2186 -5.1298 H 0 0 0 0 0 0 2.1524 3.8673 -2.1681 H 0 0 0 0 0 0 0.7294 2.5778 -0.6087 H 0 0 0 0 0 0 -1.1858 0.6336 -3.9478 H 0 0 0 0 0 0 0.2345 1.9223 -5.5147 H 0 0 0 0 0 0 -6.0739 0.7300 1.1247 H 0 0 0 0 0 0 -4.8150 -0.4506 1.4388 H 0 0 0 0 0 0 -2.9597 1.9682 2.9797 H 0 0 0 0 0 0 -3.6286 1.5913 4.5533 H 0 0 0 0 0 0 1.2668 3.2776 2.7725 H 0 0 0 0 0 0 3.3676 3.1518 1.4371 H 0 0 0 0 0 0 3.8948 1.0902 0.1433 H 0 0 0 0 0 0 2.3187 -0.8507 0.2037 H 0 0 0 0 0 0 -3.3574 5.1539 -1.7419 H 0 0 0 0 0 0 -4.7321 5.1336 -0.7816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03857095 > -29.2983 > 0.000128974 > 1 > ZINC03857095-1518 $$$$ ZINC03857169 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.5887 12.1788 0.9430 C 0 0 0 0 0 0 0.1992 12.3410 0.3548 C 0 0 0 0 0 0 -0.5169 11.4500 -0.3661 C 0 0 0 0 0 0 -1.8337 11.8234 -0.9011 C 0 0 0 0 0 0 -2.9644 11.0288 -0.6150 C 0 0 0 0 0 0 -4.2289 11.3754 -1.1273 C 0 0 0 0 0 0 -4.3739 12.5216 -1.9292 C 0 0 0 0 0 0 -3.2534 13.3268 -2.2129 C 0 0 0 0 0 0 -1.9890 12.9786 -1.6976 C 0 0 0 0 0 0 -5.6028 12.8409 -2.4232 O 0 0 0 0 0 0 -0.1421 10.1580 -0.7102 N 0 0 0 0 0 0 0.8354 9.4377 -0.0389 N 0 0 0 0 0 0 1.1796 8.2060 -0.4265 C 0 0 0 0 0 0 0.6756 7.6459 -1.4015 O 0 0 0 0 0 0 2.2094 7.4619 0.4187 C 0 0 0 0 0 0 1.4549 6.1244 1.3892 S 0 0 0 0 0 0 0.4801 5.2018 0.2477 C 0 0 0 0 0 0 -0.1005 3.8915 -1.4865 C 0 0 0 0 0 0 -0.1227 3.0954 -2.6305 C 0 0 0 0 0 0 -1.3801 2.5895 -3.0299 C 0 0 0 0 0 0 -2.5526 2.8766 -2.2984 C 0 0 0 0 0 0 -2.5151 3.6799 -1.1380 C 0 0 0 0 0 0 -1.2726 4.1832 -0.7531 C 0 0 0 0 0 0 -0.8660 5.0106 0.3014 N 0 0 0 0 0 0 -1.8562 5.5158 1.2713 C 0 0 0 0 0 0 -3.0157 6.2597 0.6224 C 0 0 0 0 0 0 -2.8090 7.1043 -0.4913 C 0 0 0 0 0 0 -3.9000 7.7470 -1.1070 C 0 0 0 0 0 0 -5.2004 7.5703 -0.5986 C 0 0 0 0 0 0 -5.4099 6.7465 0.5233 C 0 0 0 0 0 0 -4.3210 6.0918 1.1312 C 0 0 0 0 0 0 2.0662 13.1571 1.0082 H 0 0 0 0 0 0 1.5346 11.7655 1.9502 H 0 0 0 0 0 0 2.2319 11.5577 0.3214 H 0 0 0 0 0 0 -0.2568 13.2997 0.5641 H 0 0 0 0 0 0 -2.8683 10.1554 0.0135 H 0 0 0 0 0 0 -5.0903 10.7645 -0.8993 H 0 0 0 0 0 0 -3.3496 14.2117 -2.8249 H 0 0 0 0 0 0 -1.1332 13.5982 -1.9236 H 0 0 0 0 0 0 -5.6266 13.6563 -2.9005 H 0 0 0 0 0 0 -0.6920 9.6415 -1.3879 H 0 0 0 0 0 0 1.2289 9.9062 0.7665 H 0 0 0 0 0 0 2.7232 8.1483 1.0925 H 0 0 0 0 0 0 2.9661 7.0428 -0.2442 H 0 0 0 0 0 0 0.7684 2.8707 -3.2012 H 0 0 0 0 0 0 -1.4499 1.9713 -3.9185 H 0 0 0 0 0 0 -3.5033 2.4801 -2.6373 H 0 0 0 0 0 0 -3.4199 3.9158 -0.5931 H 0 0 0 0 0 0 -2.2174 4.6665 1.8536 H 0 0 0 0 0 0 -1.3562 6.1907 1.9672 H 0 0 0 0 0 0 -1.8166 7.2551 -0.8883 H 0 0 0 0 0 0 -3.7409 8.3876 -1.9633 H 0 0 0 0 0 0 -6.0360 8.0750 -1.0635 H 0 0 0 0 0 0 -6.4079 6.6214 0.9199 H 0 0 0 0 0 0 -4.4973 5.4643 1.9937 H 0 0 0 0 0 0 0.9534 4.5305 -0.8336 N 0 3 0 0 0 0 1.9261 4.5387 -1.1009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 56 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03857169 > -2.14283 > 8.17497e-05 > 1 > ZINC03857169-1519 $$$$ ZINC03857219 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.6966 -0.8141 -0.0552 C 0 0 0 0 0 0 -4.3375 -0.1233 -1.2293 C 0 0 0 0 0 0 -3.2212 0.7358 -1.2280 C 0 0 0 0 0 0 -2.4672 0.9092 -0.0480 C 0 0 0 0 0 0 -2.8210 0.2092 1.1241 C 0 0 0 0 0 0 -3.9380 -0.6492 1.1205 C 0 0 0 0 0 0 -1.2883 1.7880 -0.0369 C 0 0 0 0 0 0 -1.3201 3.1092 -0.3336 C 0 0 0 0 0 0 -2.5249 3.8820 -0.6282 C 0 0 0 0 0 0 -2.4752 5.2008 -0.9079 C 0 0 0 0 0 0 -1.1990 5.9044 -0.9206 C 0 0 0 0 0 0 -0.0338 5.2805 -0.6505 C 0 0 0 0 0 0 -0.0174 3.8398 -0.3358 C 0 0 0 0 0 0 1.0950 3.2614 -0.0826 N 0 0 0 0 0 0 1.1170 1.8845 0.2082 C 0 0 0 0 0 0 2.1645 1.1750 0.4731 N 0 0 0 0 0 0 3.4178 1.7940 0.5143 C 0 0 0 0 0 0 4.3767 1.4767 -0.4687 C 0 0 0 0 0 0 5.6559 2.0664 -0.4359 C 0 0 0 0 0 0 5.9955 2.9845 0.5857 C 0 0 0 0 0 0 5.0444 3.2759 1.5872 C 0 0 0 0 0 0 3.7660 2.6853 1.5537 C 0 0 0 0 0 0 7.3575 3.6150 0.6442 C 0 0 0 0 0 0 7.8642 3.9502 1.7135 O 0 0 0 0 0 0 7.9403 3.8360 -0.5368 N 0 0 0 0 0 0 9.2466 4.4376 -0.7441 C 0 0 0 0 0 0 9.9468 3.7164 -1.9014 C 0 0 0 0 0 0 9.0726 3.6645 -3.0166 O 0 0 0 0 0 0 -0.0726 1.1691 0.2172 N 0 0 0 0 0 0 -0.0675 0.1764 0.3965 H 0 0 0 0 0 0 -3.9309 6.0627 -1.2422 Cl 0 0 0 0 0 0 -5.5531 -1.4733 -0.0571 H 0 0 0 0 0 0 -4.9167 -0.2553 -2.1320 H 0 0 0 0 0 0 -2.9425 1.2564 -2.1332 H 0 0 0 0 0 0 -2.2435 0.3364 2.0289 H 0 0 0 0 0 0 -4.2136 -1.1811 2.0199 H 0 0 0 0 0 0 -3.4891 3.3964 -0.6131 H 0 0 0 0 0 0 -1.1860 6.9598 -1.1499 H 0 0 0 0 0 0 0.9184 5.7909 -0.6544 H 0 0 0 0 0 0 4.1289 0.7767 -1.2530 H 0 0 0 0 0 0 6.3730 1.7981 -1.1975 H 0 0 0 0 0 0 5.2973 3.9577 2.3867 H 0 0 0 0 0 0 3.0486 2.9209 2.3260 H 0 0 0 0 0 0 7.4538 3.5673 -1.3799 H 0 0 0 0 0 0 9.1086 5.4937 -0.9788 H 0 0 0 0 0 0 9.8617 4.3880 0.1567 H 0 0 0 0 0 0 10.8672 4.2362 -2.1720 H 0 0 0 0 0 0 10.2213 2.7015 -1.6085 H 0 0 0 0 0 0 9.5264 3.2603 -3.7423 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC03857219 > -8.43322 > 7.35593e-05 > 1 > ZINC03857219-1520 $$$$ ZINC03857265 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 13.3966 0.4416 -1.5659 C 0 0 0 0 0 0 12.6565 -0.4395 -2.3778 C 0 0 0 0 0 0 11.3273 -0.7611 -2.0397 C 0 0 0 0 0 0 10.7334 -0.2081 -0.8848 C 0 0 0 0 0 0 11.4766 0.6806 -0.0792 C 0 0 0 0 0 0 12.8060 1.0026 -0.4171 C 0 0 0 0 0 0 9.2944 -0.5331 -0.5248 C 0 0 0 0 0 0 8.8912 -1.8066 -1.0134 O 0 0 0 0 0 0 7.6080 -2.2319 -0.7483 C 0 0 0 0 0 0 7.2586 -3.5202 -1.1952 C 0 0 0 0 0 0 5.9696 -4.0386 -0.9670 C 0 0 0 0 0 0 4.9973 -3.2772 -0.2870 C 0 0 0 0 0 0 5.3440 -1.9825 0.1584 C 0 0 0 0 0 0 6.6337 -1.4630 -0.0664 C 0 0 0 0 0 0 3.6631 -3.8731 -0.0733 C 0 0 0 0 0 0 2.8058 -3.7771 0.9685 C 0 0 0 0 0 0 3.0813 -3.1041 2.2281 C 0 0 0 0 0 0 4.1860 -3.0022 2.7551 O 0 0 0 0 0 0 1.9420 -2.6587 2.7851 N 0 0 0 0 0 0 1.7609 -1.9434 4.0002 C 0 0 0 0 0 0 0.4770 -1.9803 4.5891 C 0 0 0 0 0 0 0.2198 -1.2798 5.7845 C 0 0 0 0 0 0 1.2447 -0.5289 6.3877 C 0 0 0 0 0 0 2.5249 -0.4705 5.8067 C 0 0 0 0 0 0 2.7820 -1.1730 4.6123 C 0 0 0 0 0 0 0.9011 0.3462 7.9115 S 0 0 0 0 0 0 2.1029 1.0861 8.3170 O 0 0 0 0 0 0 -0.4078 1.0043 7.8132 O 0 0 0 0 0 0 0.7275 -0.9186 9.0314 N 0 0 0 0 0 0 14.4162 0.6879 -1.8252 H 0 0 0 0 0 0 13.1070 -0.8694 -3.2607 H 0 0 0 0 0 0 10.7629 -1.4359 -2.6674 H 0 0 0 0 0 0 11.0288 1.1165 0.8021 H 0 0 0 0 0 0 13.3724 1.6804 0.2050 H 0 0 0 0 0 0 8.6610 0.2486 -0.9467 H 0 0 0 0 0 0 9.1893 -0.5061 0.5612 H 0 0 0 0 0 0 7.9924 -4.1188 -1.7144 H 0 0 0 0 0 0 5.7336 -5.0337 -1.3141 H 0 0 0 0 0 0 4.6218 -1.3703 0.6762 H 0 0 0 0 0 0 6.8474 -0.4705 0.2978 H 0 0 0 0 0 0 3.3117 -4.4517 -0.9151 H 0 0 0 0 0 0 1.8540 -4.2748 0.8577 H 0 0 0 0 0 0 1.1006 -2.8901 2.2839 H 0 0 0 0 0 0 -0.3206 -2.5517 4.1369 H 0 0 0 0 0 0 -0.7566 -1.3077 6.2467 H 0 0 0 0 0 0 3.3033 0.1147 6.2746 H 0 0 0 0 0 0 3.7694 -1.1002 4.1800 H 0 0 0 0 0 0 1.6495 -1.2952 9.2396 H 0 0 0 0 0 0 0.3005 -0.5370 9.8725 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03857265 > -2.5809 > 7.30275e-05 > 1 > ZINC03857265-1521 $$$$ ZINC03857325 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.8148 11.2495 2.6926 C 0 0 0 0 0 0 2.7520 10.2166 2.3814 C 0 0 0 0 0 0 1.7731 10.4801 1.4018 C 0 0 0 0 0 0 0.7830 9.5206 1.1150 C 0 0 0 0 0 0 0.7700 8.2843 1.7924 C 0 0 0 0 0 0 1.7361 8.0346 2.7936 C 0 0 0 0 0 0 2.7270 8.9930 3.0807 C 0 0 0 0 0 0 -0.2331 7.3596 1.5001 N 0 0 0 0 0 0 0.0109 6.1651 1.0551 C 0 0 0 0 0 0 1.3343 5.6092 0.5628 C 0 0 0 0 0 0 2.3927 6.4056 0.0584 C 0 0 0 0 0 0 3.5914 5.8182 -0.3872 C 0 0 0 0 0 0 3.7387 4.4211 -0.3696 C 0 0 0 0 0 0 2.6764 3.6118 0.0714 C 0 0 0 0 0 0 1.4704 4.1935 0.5292 C 0 0 0 0 0 0 0.3028 3.3454 0.8859 C 0 0 0 0 0 0 -0.8612 3.8923 1.0481 N 0 0 0 0 0 0 -1.0177 5.2301 0.9917 N 0 0 0 0 0 0 -1.9444 5.5921 1.1640 H 0 0 0 0 0 0 0.3621 1.8841 1.0526 C 0 0 0 0 0 0 1.2589 1.3330 1.9881 C 0 0 0 0 0 0 1.3026 -0.0644 2.1554 C 0 0 0 0 0 0 0.4535 -0.9078 1.4016 C 0 0 0 0 0 0 -0.4488 -0.3313 0.4643 C 0 0 0 0 0 0 -0.4945 1.0668 0.2915 C 0 0 0 0 0 0 -1.5912 -1.3203 -0.5230 S 0 0 0 0 0 0 -2.3270 -0.4358 -1.4385 O 0 0 0 0 0 0 -0.8903 -2.5071 -1.0316 O 0 0 0 0 0 0 -2.7210 -1.8702 0.6353 N 0 0 2 0 0 0 -3.6094 -0.8979 1.2578 C 0 0 0 0 0 0 -4.0393 -1.4620 2.6126 C 0 0 0 0 0 0 -2.8661 -1.7962 3.3369 O 0 0 0 0 0 0 0.5430 -2.4090 1.6235 C 0 0 0 0 0 0 3.4701 11.9162 3.4833 H 0 0 0 0 0 0 4.7374 10.7715 3.0230 H 0 0 0 0 0 0 4.0441 11.8500 1.8118 H 0 0 0 0 0 0 1.7728 11.4196 0.8687 H 0 0 0 0 0 0 0.0334 9.7325 0.3665 H 0 0 0 0 0 0 1.7222 7.1032 3.3405 H 0 0 0 0 0 0 3.4631 8.7844 3.8432 H 0 0 0 0 0 0 2.3048 7.4785 -0.0010 H 0 0 0 0 0 0 4.3928 6.4438 -0.7534 H 0 0 0 0 0 0 4.6544 3.9691 -0.7230 H 0 0 0 0 0 0 2.7904 2.5388 0.0258 H 0 0 0 0 0 0 1.9041 1.9707 2.5767 H 0 0 0 0 0 0 1.9919 -0.4861 2.8731 H 0 0 0 0 0 0 -1.1850 1.5034 -0.4162 H 0 0 0 0 0 0 -2.2439 -2.3967 1.3682 H 0 0 0 0 0 0 -3.0894 0.0514 1.3930 H 0 0 0 0 0 0 -4.4629 -0.7099 0.6048 H 0 0 0 0 0 0 -4.6253 -0.7255 3.1651 H 0 0 0 0 0 0 -4.6628 -2.3489 2.4853 H 0 0 0 0 0 0 -3.1188 -2.0857 4.2023 H 0 0 0 0 0 0 0.9514 -2.9019 0.7406 H 0 0 0 0 0 0 1.1936 -2.6489 2.4647 H 0 0 0 0 0 0 -0.4353 -2.8366 1.8384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03857325 > 22.5979 > 7.06467e-05 > 1 > 29_S_26_30_48 > 29_S_26_30_48 > ZINC03857325-1522 $$$$ ZINC03857326 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.0971 -2.4236 -4.5495 C 0 0 0 0 0 0 -8.9762 -1.6234 -5.1797 C 0 0 0 0 0 0 -9.0552 -0.2169 -5.2360 C 0 0 0 0 0 0 -8.0157 0.5264 -5.8273 C 0 0 0 0 0 0 -6.8859 -0.1301 -6.3601 C 0 0 0 0 0 0 -6.8166 -1.5381 -6.3171 C 0 0 0 0 0 0 -7.8558 -2.2822 -5.7262 C 0 0 0 0 0 0 -5.8475 0.6041 -6.9347 N 0 0 0 0 0 0 -4.9253 1.0532 -6.1437 C 0 0 0 0 0 0 -3.7843 1.8488 -6.7030 C 0 0 0 0 0 0 -3.6535 2.0861 -8.0913 C 0 0 0 0 0 0 -2.5605 2.8212 -8.5879 C 0 0 0 0 0 0 -1.5872 3.3177 -7.7019 C 0 0 0 0 0 0 -1.7091 3.0850 -6.3185 C 0 0 0 0 0 0 -2.8108 2.3592 -5.8059 C 0 0 0 0 0 0 -2.9624 2.0976 -4.3507 C 0 0 0 0 0 0 -3.9422 1.3677 -3.9192 N 0 0 0 0 0 0 -4.8641 0.8599 -4.7606 N 0 0 0 0 0 0 -5.6155 0.3127 -4.3607 H 0 0 0 0 0 0 -2.0439 2.6132 -3.3250 C 0 0 0 0 0 0 -1.3102 1.7072 -2.5356 C 0 0 0 0 0 0 -0.4220 2.2087 -1.5647 C 0 0 0 0 0 0 -0.2660 3.6026 -1.3815 C 0 0 0 0 0 0 -1.0262 4.5006 -2.1820 C 0 0 0 0 0 0 -1.9195 4.0037 -3.1524 C 0 0 0 0 0 0 -0.8783 6.2940 -2.0426 S 0 0 0 0 0 0 -0.7991 6.6696 -0.6247 O 0 0 0 0 0 0 -1.8612 6.9282 -2.9335 O 0 0 0 0 0 0 0.6596 6.5995 -2.7232 N 0 0 2 0 0 0 0.8318 6.4219 -4.1590 C 0 0 0 0 0 0 2.2921 6.0452 -4.4114 C 0 0 0 0 0 0 2.5872 4.9082 -3.6173 O 0 0 0 0 0 0 0.7084 4.0878 -0.3206 C 0 0 0 0 0 0 -10.8461 -2.6758 -5.3005 H 0 0 0 0 0 0 -9.7191 -3.3499 -4.1160 H 0 0 0 0 0 0 -10.5834 -1.8551 -3.7562 H 0 0 0 0 0 0 -9.9142 0.2987 -4.8317 H 0 0 0 0 0 0 -8.0852 1.6040 -5.8708 H 0 0 0 0 0 0 -5.9625 -2.0497 -6.7371 H 0 0 0 0 0 0 -7.7895 -3.3602 -5.6998 H 0 0 0 0 0 0 -4.3915 1.7024 -8.7815 H 0 0 0 0 0 0 -2.4688 2.9980 -9.6501 H 0 0 0 0 0 0 -0.7449 3.8754 -8.0849 H 0 0 0 0 0 0 -0.9438 3.4660 -5.6593 H 0 0 0 0 0 0 -1.4253 0.6407 -2.6719 H 0 0 0 0 0 0 0.1407 1.5125 -0.9594 H 0 0 0 0 0 0 -2.4969 4.6877 -3.7580 H 0 0 0 0 0 0 1.3667 6.0505 -2.2328 H 0 0 0 0 0 0 0.1700 5.6343 -4.5213 H 0 0 0 0 0 0 0.5534 7.3412 -4.6763 H 0 0 0 0 0 0 2.4528 5.8185 -5.4666 H 0 0 0 0 0 0 2.9588 6.8683 -4.1472 H 0 0 0 0 0 0 3.4774 4.6377 -3.7951 H 0 0 0 0 0 0 0.1697 4.5448 0.5102 H 0 0 0 0 0 0 1.2997 3.2654 0.0824 H 0 0 0 0 0 0 1.4048 4.8200 -0.7268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03857326 > 15.4542 > 5.06562e-05 > 1 > 29_S_26_30_48 > 29_S_26_30_48 > ZINC03857326-1523 $$$$ ZINC03857572 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.3824 2.0852 1.9307 C 0 0 0 0 0 0 -2.8966 1.8636 2.1217 C 0 0 0 0 0 0 -1.9666 2.7055 1.4822 C 0 0 0 0 0 0 -0.5872 2.4949 1.6615 C 0 0 0 0 0 0 -0.1194 1.4548 2.4919 C 0 0 0 0 0 0 -1.0557 0.5816 3.1064 C 0 0 0 0 0 0 -2.4377 0.8013 2.9255 C 0 0 0 0 0 0 -0.6060 -0.5971 3.9533 C 0 0 0 0 0 0 1.2610 1.2935 2.6271 N 0 0 0 0 0 0 1.9056 1.5337 3.7280 C 0 0 0 0 0 0 1.3723 2.1488 5.0106 C 0 0 0 0 0 0 0.2250 2.9784 5.0847 C 0 0 0 0 0 0 -0.2076 3.5109 6.3133 C 0 0 0 0 0 0 0.5181 3.2504 7.4871 C 0 0 0 0 0 0 1.6887 2.4740 7.4257 C 0 0 0 0 0 0 2.1268 1.9258 6.1967 C 0 0 0 0 0 0 3.4170 1.1920 6.1106 C 0 0 0 0 0 0 3.9208 0.9165 4.9487 N 0 0 0 0 0 0 3.2532 1.1983 3.8130 N 0 0 0 0 0 0 3.6815 0.9076 2.9463 H 0 0 0 0 0 0 4.2032 0.7617 7.2803 C 0 0 0 0 0 0 5.5490 1.1639 7.3981 C 0 0 0 0 0 0 6.2958 0.7469 8.5185 C 0 0 0 0 0 0 5.7004 -0.0622 9.5183 C 0 0 0 0 0 0 4.3553 -0.4722 9.3678 C 0 0 0 0 0 0 3.5999 -0.0624 8.2510 C 0 0 0 0 0 0 6.4884 -0.5282 10.7103 C 0 0 0 0 0 0 6.2206 -1.5844 11.2796 O 0 0 0 0 0 0 7.4405 0.3052 11.1358 N 0 0 0 0 0 0 8.3160 0.0869 12.2745 C 0 0 0 0 0 0 9.6880 0.7009 11.9700 C 0 0 0 0 0 0 9.5133 2.0170 11.4700 O 0 0 0 0 0 0 -4.7476 1.4823 1.0991 H 0 0 0 0 0 0 -4.9347 1.8049 2.8281 H 0 0 0 0 0 0 -4.5970 3.1326 1.7172 H 0 0 0 0 0 0 -2.3040 3.5135 0.8499 H 0 0 0 0 0 0 0.1191 3.1448 1.1658 H 0 0 0 0 0 0 -3.1516 0.1443 3.4003 H 0 0 0 0 0 0 -0.3126 -0.2590 4.9468 H 0 0 0 0 0 0 0.2446 -1.1011 3.4938 H 0 0 0 0 0 0 -1.4039 -1.3310 4.0650 H 0 0 0 0 0 0 -0.3459 3.2286 4.2067 H 0 0 0 0 0 0 -1.0940 4.1280 6.3487 H 0 0 0 0 0 0 0.1924 3.6673 8.4293 H 0 0 0 0 0 0 2.2584 2.3259 8.3311 H 0 0 0 0 0 0 6.0062 1.7807 6.6370 H 0 0 0 0 0 0 7.3310 1.0462 8.5955 H 0 0 0 0 0 0 3.9027 -1.1094 10.1152 H 0 0 0 0 0 0 2.5737 -0.3844 8.1432 H 0 0 0 0 0 0 7.5902 1.1780 10.6500 H 0 0 0 0 0 0 7.8703 0.5635 13.1484 H 0 0 0 0 0 0 8.4200 -0.9751 12.5066 H 0 0 0 0 0 0 10.3046 0.7196 12.8700 H 0 0 0 0 0 0 10.2171 0.1015 11.2271 H 0 0 0 0 0 0 10.3646 2.4151 11.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03857572 > 27.1637 > 7.58606e-05 > 1 > ZINC03857572-1524 $$$$ ZINC03857635 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.0313 4.3622 -0.0531 C 0 0 0 0 0 0 -0.8662 3.9388 -1.2045 C 0 0 0 0 0 0 -1.0942 2.5575 -1.4061 C 0 0 0 0 0 0 -1.9263 2.1116 -2.4512 C 0 0 0 0 0 0 -2.5321 3.0595 -3.2992 C 0 0 0 0 0 0 -2.3307 4.4395 -3.1114 C 0 0 0 0 0 0 -1.4946 4.8811 -2.0662 C 0 0 0 0 0 0 -1.2486 6.6622 -1.9147 S 0 0 0 0 0 0 -1.2278 7.0287 -0.4928 O 0 0 0 0 0 0 -2.1387 7.3527 -2.8588 O 0 0 0 0 0 0 0.3497 6.8731 -2.4993 N 0 0 2 0 0 0 0.6227 6.6771 -3.9227 C 0 0 0 0 0 0 -3.4103 2.6046 -4.3911 C 0 0 0 0 0 0 -3.2421 2.9928 -5.8170 C 0 0 0 0 0 0 -2.0555 3.6210 -6.2650 C 0 0 0 0 0 0 -1.8581 3.8865 -7.6320 C 0 0 0 0 0 0 -2.8302 3.4937 -8.5671 C 0 0 0 0 0 0 -4.0086 2.8589 -8.1330 C 0 0 0 0 0 0 -4.2528 2.6409 -6.7541 C 0 0 0 0 0 0 -5.4950 1.9624 -6.2086 C 0 0 0 0 0 0 -6.6623 1.8767 -6.7693 N 0 0 0 0 0 0 -7.0169 2.6025 -7.9082 C 0 0 0 0 0 0 -7.4276 1.9060 -9.0637 C 0 0 0 0 0 0 -7.8068 2.6116 -10.2221 C 0 0 0 0 0 0 -7.7919 4.0195 -10.2273 C 0 0 0 0 0 0 -7.4087 4.7232 -9.0707 C 0 0 0 0 0 0 -7.0311 4.0175 -7.9102 C 0 0 0 0 0 0 -7.4066 6.0870 -9.0839 O 0 0 0 0 0 0 -5.2838 1.3882 -4.9589 N 0 0 0 0 0 0 -6.0343 0.8051 -4.6167 H 0 0 0 0 0 0 -4.3712 1.8013 -4.0566 N 0 0 0 0 0 0 -0.5621 4.8197 0.7397 H 0 0 0 0 0 0 0.5551 3.5089 0.3785 H 0 0 0 0 0 0 0.7849 5.0789 -0.3760 H 0 0 0 0 0 0 -0.6356 1.8275 -0.7541 H 0 0 0 0 0 0 -2.0992 1.0538 -2.5957 H 0 0 0 0 0 0 -2.8110 5.1591 -3.7591 H 0 0 0 0 0 0 1.0323 6.4629 -1.8664 H 0 0 0 0 0 0 -0.0365 7.3084 -4.5210 H 0 0 0 0 0 0 1.6546 6.9461 -4.1486 H 0 0 0 0 0 0 0.4591 5.6369 -4.2046 H 0 0 0 0 0 0 -1.2715 3.8819 -5.5707 H 0 0 0 0 0 0 -0.9489 4.3646 -7.9675 H 0 0 0 0 0 0 -2.6710 3.6685 -9.6218 H 0 0 0 0 0 0 -4.7158 2.5415 -8.8825 H 0 0 0 0 0 0 -7.4463 0.8256 -9.0646 H 0 0 0 0 0 0 -8.1130 2.0730 -11.1065 H 0 0 0 0 0 0 -8.0834 4.5608 -11.1156 H 0 0 0 0 0 0 -6.7430 4.5530 -7.0178 H 0 0 0 0 0 0 -7.1661 6.4700 -8.2546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 31 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 M END > ZINC03857635 > 33.9474 > 6.51882e-05 > 1 > 11_S_8_12_38 > 11_S_8_12_38 > ZINC03857635-1525 $$$$ ZINC03857786 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 5.0009 7.7328 2.3784 C 0 0 0 0 0 0 4.7015 6.3152 1.9187 C 0 0 0 0 0 0 3.9635 5.4681 2.7777 C 0 0 0 0 0 0 3.6680 4.1443 2.3991 C 0 0 0 0 0 0 4.1126 3.6722 1.1488 C 0 0 0 0 0 0 4.8574 4.4931 0.2801 C 0 0 0 0 0 0 5.1523 5.8168 0.6649 C 0 0 0 0 0 0 6.0926 6.8294 -0.4948 S 0 0 0 0 0 0 7.1322 7.5867 0.2137 O 0 0 0 0 0 0 6.4224 6.0171 -1.6729 O 0 0 0 0 0 0 4.9440 7.9597 -1.0342 N 0 0 0 0 0 0 3.8113 2.2860 0.7525 C 0 0 0 0 0 0 2.4418 1.7089 0.7000 C 0 0 0 0 0 0 1.3001 2.5406 0.7872 C 0 0 0 0 0 0 0.0099 2.0049 0.6244 C 0 0 0 0 0 0 -0.1474 0.6384 0.3392 C 0 0 0 0 0 0 0.9819 -0.1953 0.2427 C 0 0 0 0 0 0 2.2857 0.3143 0.4649 C 0 0 0 0 0 0 3.5521 -0.5170 0.3751 C 0 0 0 0 0 0 3.6719 -1.8004 0.5238 N 0 0 0 0 0 0 2.6348 -2.6125 0.9968 C 0 0 0 0 0 0 2.1872 -2.4652 2.3300 C 0 0 0 0 0 0 1.1586 -3.2794 2.8369 C 0 0 0 0 0 0 0.5730 -4.2629 2.0202 C 0 0 0 0 0 0 1.0208 -4.4398 0.6958 C 0 0 0 0 0 0 2.0594 -3.6210 0.1780 C 0 0 0 0 0 0 2.4898 -3.8234 -1.1547 C 0 0 0 0 0 0 1.8989 -4.8190 -1.9565 C 0 0 0 0 0 0 0.8698 -5.6247 -1.4358 C 0 0 0 0 0 0 0.4320 -5.4354 -0.1117 C 0 0 0 0 0 0 4.6785 0.2527 0.1018 N 0 0 0 0 0 0 5.5199 -0.2655 -0.1073 H 0 0 0 0 0 0 4.8266 1.5559 0.4121 N 0 0 0 0 0 0 6.0655 7.8494 2.5837 H 0 0 0 0 0 0 4.7140 8.4623 1.6214 H 0 0 0 0 0 0 4.4591 7.9795 3.2916 H 0 0 0 0 0 0 3.6243 5.8283 3.7386 H 0 0 0 0 0 0 3.1119 3.5006 3.0667 H 0 0 0 0 0 0 5.2032 4.1136 -0.6709 H 0 0 0 0 0 0 5.4445 8.7166 -1.4946 H 0 0 0 0 0 0 4.3201 7.4957 -1.6900 H 0 0 0 0 0 0 1.4007 3.6029 0.9520 H 0 0 0 0 0 0 -0.8567 2.6473 0.6878 H 0 0 0 0 0 0 -1.1341 0.2266 0.1816 H 0 0 0 0 0 0 0.8212 -1.2299 -0.0132 H 0 0 0 0 0 0 2.6346 -1.7184 2.9697 H 0 0 0 0 0 0 0.8222 -3.1513 3.8551 H 0 0 0 0 0 0 -0.2152 -4.8853 2.4178 H 0 0 0 0 0 0 3.2781 -3.2158 -1.5734 H 0 0 0 0 0 0 2.2380 -4.9634 -2.9720 H 0 0 0 0 0 0 0.4176 -6.3891 -2.0508 H 0 0 0 0 0 0 -0.3571 -6.0595 0.2813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 33 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC03857786 > 31.7551 > 9.04363e-05 > 1 > ZINC03857786-1526 $$$$ ZINC03857822 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.8361 -0.1686 3.2256 C 0 0 0 0 0 0 -3.6689 -0.1062 1.7049 C 0 0 0 0 0 0 -2.5758 0.7391 1.3905 O 0 0 0 0 0 0 -2.2446 0.9387 0.0997 C 0 0 0 0 0 0 -2.8475 0.4240 -0.8433 O 0 0 0 0 0 0 -1.0733 1.8485 -0.0673 C 0 0 0 0 0 0 -0.6118 2.1506 -1.3677 C 0 0 0 0 0 0 0.4910 3.0050 -1.5630 C 0 0 0 0 0 0 1.1539 3.5807 -0.4534 C 0 0 0 0 0 0 0.6997 3.2742 0.8465 C 0 0 0 0 0 0 -0.4031 2.4196 1.0401 C 0 0 0 0 0 0 2.2744 4.4486 -0.5565 N 0 0 0 0 0 0 2.7944 5.0798 -1.6240 C 0 0 0 0 0 0 2.3798 4.9726 -2.7747 O 0 0 0 0 0 0 3.9834 5.9967 -1.3134 C 0 0 1 0 0 0 4.7993 5.3485 -0.9869 H 0 0 0 0 0 0 4.4629 6.7930 -2.5475 C 0 0 0 0 0 0 5.4718 7.8373 -2.0892 C 0 0 0 0 0 0 6.3712 8.2150 -2.8344 O 0 0 0 0 0 0 5.3206 8.3181 -0.8485 N 0 0 0 0 0 0 4.2915 7.9571 0.0133 C 0 0 0 0 0 0 3.6048 6.8717 -0.2081 N 0 0 0 0 0 0 4.1371 8.8625 1.0668 N 0 0 0 0 0 0 3.0961 8.8929 1.8415 C 0 0 0 0 0 0 1.9269 8.1335 1.7765 N 0 0 0 0 0 0 1.7656 7.4526 1.0487 H 0 0 0 0 0 0 0.9519 8.3277 2.6801 C 0 0 0 0 0 0 -0.2804 7.6534 2.7591 C 0 0 0 0 0 0 -1.1734 8.0118 3.7950 C 0 0 0 0 0 0 -0.8334 9.0236 4.7266 C 0 0 0 0 0 0 0.4069 9.6945 4.6361 C 0 0 0 0 0 0 1.2772 9.3218 3.5993 C 0 0 0 0 0 0 2.8495 9.9916 3.2712 S 0 0 0 0 0 0 -4.0294 0.8211 3.6399 H 0 0 0 0 0 0 -4.6718 -0.8138 3.4969 H 0 0 0 0 0 0 -2.9394 -0.5648 3.7026 H 0 0 0 0 0 0 -4.5791 0.2772 1.2412 H 0 0 0 0 0 0 -3.4918 -1.1054 1.3041 H 0 0 0 0 0 0 -1.1039 1.7233 -2.2306 H 0 0 0 0 0 0 0.8085 3.1961 -2.5769 H 0 0 0 0 0 0 1.1916 3.6925 1.7126 H 0 0 0 0 0 0 -0.7255 2.2072 2.0494 H 0 0 0 0 0 0 2.7289 4.6910 0.3095 H 0 0 0 0 0 0 4.9206 6.1312 -3.2844 H 0 0 0 0 0 0 3.6350 7.3023 -3.0438 H 0 0 0 0 0 0 5.9360 9.0599 -0.5596 H 0 0 0 0 0 0 -0.5469 6.8827 2.0503 H 0 0 0 0 0 0 -2.1270 7.5097 3.8759 H 0 0 0 0 0 0 -1.5278 9.2866 5.5118 H 0 0 0 0 0 0 0.6801 10.4692 5.3373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 M END > ZINC03857822 > 15_R_22_13_17_16 > -28.4936 > 0.00010893 > 1 > 15_R_22_13_17_16 > 15_R_22_13_17_16 > ZINC03857822-1527 $$$$ ZINC03857824 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.7784 3.1396 -10.2050 C 0 0 0 0 0 0 4.0423 4.3621 -9.3217 C 0 0 0 0 0 0 3.6926 4.0537 -7.9838 O 0 0 0 0 0 0 3.8438 4.9892 -7.0269 C 0 0 0 0 0 0 4.2767 6.1221 -7.2457 O 0 0 0 0 0 0 3.4332 4.5125 -5.6737 C 0 0 0 0 0 0 3.5399 5.3869 -4.5695 C 0 0 0 0 0 0 3.1600 4.9669 -3.2800 C 0 0 0 0 0 0 2.6567 3.6664 -3.0682 C 0 0 0 0 0 0 2.5598 2.7824 -4.1688 C 0 0 0 0 0 0 2.9406 3.2037 -5.4580 C 0 0 0 0 0 0 2.3126 3.3090 -1.7362 N 0 0 0 0 0 0 1.5207 2.3147 -1.3010 C 0 0 0 0 0 0 0.9128 1.5381 -2.0356 O 0 0 0 0 0 0 1.3780 2.2002 0.2318 C 0 0 2 0 0 0 1.4058 3.2107 0.6402 H 0 0 0 0 0 0 2.5509 1.4114 0.8538 C 0 0 0 0 0 0 2.3361 -0.0826 0.6382 C 0 0 0 0 0 0 3.2949 -0.8470 0.5711 O 0 0 0 0 0 0 1.0688 -0.5029 0.5576 N 0 0 0 0 0 0 -0.0475 0.3217 0.6556 C 0 0 0 0 0 0 0.0827 1.6210 0.5849 N 0 0 0 0 0 0 -1.2168 -0.4163 0.8653 N 0 0 0 0 0 0 -2.4093 0.0812 0.7524 C 0 0 0 0 0 0 -2.7939 1.3665 0.3725 N 0 0 0 0 0 0 -2.1144 2.0746 0.1313 H 0 0 0 0 0 0 -4.0984 1.6806 0.3008 C 0 0 0 0 0 0 -4.6572 2.9182 -0.0667 C 0 0 0 0 0 0 -6.0659 3.0398 -0.0784 C 0 0 0 0 0 0 -6.8904 1.9420 0.2708 C 0 0 0 0 0 0 -6.3176 0.7034 0.6372 C 0 0 0 0 0 0 -4.9169 0.6067 0.6415 C 0 0 0 0 0 0 -3.9749 -0.7985 1.0484 S 0 0 0 0 0 0 4.3692 2.2842 -9.8768 H 0 0 0 0 0 0 2.7267 2.8539 -10.1746 H 0 0 0 0 0 0 4.0388 3.3477 -11.2428 H 0 0 0 0 0 0 3.4558 5.2131 -9.6712 H 0 0 0 0 0 0 5.0949 4.6445 -9.3739 H 0 0 0 0 0 0 3.9172 6.3905 -4.7100 H 0 0 0 0 0 0 3.2548 5.6612 -2.4580 H 0 0 0 0 0 0 2.2034 1.7699 -4.0497 H 0 0 0 0 0 0 2.8505 2.5039 -6.2764 H 0 0 0 0 0 0 2.6834 3.9099 -1.0188 H 0 0 0 0 0 0 2.6137 1.5986 1.9261 H 0 0 0 0 0 0 3.5091 1.7079 0.4240 H 0 0 0 0 0 0 0.9078 -1.4912 0.4653 H 0 0 0 0 0 0 -4.0332 3.7579 -0.3355 H 0 0 0 0 0 0 -6.5186 3.9804 -0.3580 H 0 0 0 0 0 0 -7.9654 2.0508 0.2561 H 0 0 0 0 0 0 -6.9318 -0.1437 0.9046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 M END > ZINC03857824 > 15_S_22_13_17_16 > -30.13 > 9.54535e-05 > 1 > 15_S_22_13_17_16 > 15_S_22_13_17_16 > ZINC03857824-1528 $$$$ ZINC03857911 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.2302 -1.3499 2.0159 C 0 0 0 0 0 0 3.0271 -2.1528 0.7421 C 0 0 0 0 0 0 2.0997 -3.2164 0.7484 C 0 0 0 0 0 0 1.9079 -4.0043 -0.4019 C 0 0 0 0 0 0 2.6521 -3.7392 -1.5655 C 0 0 0 0 0 0 3.5759 -2.6779 -1.5811 C 0 0 0 0 0 0 3.7534 -1.8617 -0.4437 C 0 0 0 0 0 0 4.6901 -0.8289 -0.5173 N 0 0 0 0 0 0 4.3706 0.4293 -0.5234 C 0 0 0 0 0 0 2.9827 1.0430 -0.5923 C 0 0 0 0 0 0 1.8419 0.3876 -1.1199 C 0 0 0 0 0 0 0.5875 1.0245 -1.1486 C 0 0 0 0 0 0 0.4566 2.3419 -0.6795 C 0 0 0 0 0 0 1.5870 3.0278 -0.2014 C 0 0 0 0 0 0 2.8510 2.3927 -0.1603 C 0 0 0 0 0 0 4.0653 3.1468 0.2470 C 0 0 0 0 0 0 5.2377 2.6332 0.0452 N 0 0 0 0 0 0 5.3774 1.3865 -0.4461 N 0 0 0 0 0 0 6.3184 1.0340 -0.5451 H 0 0 0 0 0 0 4.0415 4.4836 0.8625 C 0 0 0 0 0 0 3.3288 4.6777 2.0614 C 0 0 0 0 0 0 3.3202 5.9546 2.6548 C 0 0 0 0 0 0 4.0227 7.0298 2.0625 C 0 0 0 0 0 0 4.7403 6.8122 0.8530 C 0 0 0 0 0 0 4.7500 5.5364 0.2538 C 0 0 0 0 0 0 5.6894 8.1121 0.0361 S 0 0 0 0 0 0 6.2469 7.5856 -1.2184 O 0 0 0 0 0 0 4.9113 9.3583 0.0442 O 0 0 0 0 0 0 7.0100 8.3453 1.0955 N 0 0 2 0 0 0 7.9939 7.2792 1.2274 C 0 0 0 0 0 0 8.6645 7.4322 2.5931 C 0 0 0 0 0 0 7.6436 7.4690 3.5775 O 0 0 0 0 0 0 3.9789 8.3866 2.7466 C 0 0 0 0 0 0 2.6984 -0.4008 1.9536 H 0 0 0 0 0 0 2.8610 -1.8906 2.8872 H 0 0 0 0 0 0 4.2884 -1.1441 2.1784 H 0 0 0 0 0 0 1.5351 -3.4393 1.6418 H 0 0 0 0 0 0 1.1992 -4.8195 -0.3869 H 0 0 0 0 0 0 2.5180 -4.3504 -2.4458 H 0 0 0 0 0 0 4.1461 -2.4813 -2.4774 H 0 0 0 0 0 0 1.9011 -0.6112 -1.5181 H 0 0 0 0 0 0 -0.2720 0.5010 -1.5426 H 0 0 0 0 0 0 -0.5042 2.8354 -0.7124 H 0 0 0 0 0 0 1.4741 4.0563 0.1080 H 0 0 0 0 0 0 2.7976 3.8589 2.5268 H 0 0 0 0 0 0 2.7721 6.1026 3.5744 H 0 0 0 0 0 0 5.3008 5.3712 -0.6613 H 0 0 0 0 0 0 6.6738 8.6006 2.0249 H 0 0 0 0 0 0 7.5042 6.3070 1.1550 H 0 0 0 0 0 0 8.7139 7.3413 0.4102 H 0 0 0 0 0 0 9.3403 6.5968 2.7833 H 0 0 0 0 0 0 9.2557 8.3489 2.6363 H 0 0 0 0 0 0 8.0504 7.5017 4.4320 H 0 0 0 0 0 0 4.9811 8.7794 2.9116 H 0 0 0 0 0 0 3.4206 9.1016 2.1415 H 0 0 0 0 0 0 3.4901 8.3264 3.7191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03857911 > 20.4965 > 3.98472e-05 > 1 > 29_S_26_30_48 > 29_S_26_30_48 > ZINC03857911-1529 $$$$ ZINC03857912 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.5872 2.7806 -0.4801 C 0 0 0 0 0 0 4.2861 2.9619 0.9974 C 0 0 0 0 0 0 3.9875 4.2490 1.4922 C 0 0 0 0 0 0 3.7157 4.4405 2.8600 C 0 0 0 0 0 0 3.7470 3.3451 3.7425 C 0 0 0 0 0 0 4.0432 2.0586 3.2549 C 0 0 0 0 0 0 4.3026 1.8552 1.8821 C 0 0 0 0 0 0 4.5803 0.5651 1.4209 N 0 0 0 0 0 0 3.5736 -0.1797 1.0896 C 0 0 0 0 0 0 3.8075 -1.5722 0.5871 C 0 0 0 0 0 0 5.1120 -2.0922 0.4185 C 0 0 0 0 0 0 5.2998 -3.3974 -0.0741 C 0 0 0 0 0 0 4.1859 -4.1889 -0.4085 C 0 0 0 0 0 0 2.8837 -3.6785 -0.2449 C 0 0 0 0 0 0 2.6819 -2.3727 0.2625 C 0 0 0 0 0 0 1.3186 -1.8084 0.4425 C 0 0 0 0 0 0 1.1682 -0.5839 0.8389 N 0 0 0 0 0 0 2.2278 0.1944 1.1335 N 0 0 0 0 0 0 2.0471 1.1374 1.4536 H 0 0 0 0 0 0 0.0802 -2.5575 0.1837 C 0 0 0 0 0 0 -0.8038 -2.1080 -0.8156 C 0 0 0 0 0 0 -1.9815 -2.8381 -1.0667 C 0 0 0 0 0 0 -2.2763 -4.0076 -0.3276 C 0 0 0 0 0 0 -1.3749 -4.4378 0.6860 C 0 0 0 0 0 0 -0.1968 -3.7083 0.9440 C 0 0 0 0 0 0 -1.6485 -5.9299 1.6638 S 0 0 0 0 0 0 -0.5904 -6.0404 2.6788 O 0 0 0 0 0 0 -3.0649 -6.0121 2.0447 O 0 0 0 0 0 0 -1.3660 -7.1795 0.5324 N 0 0 2 0 0 0 -0.0029 -7.4026 0.0690 C 0 0 0 0 0 0 -0.0789 -7.9905 -1.3404 C 0 0 0 0 0 0 -0.8538 -7.1076 -2.1343 O 0 0 0 0 0 0 -3.5607 -4.7571 -0.6423 C 0 0 0 0 0 0 3.8062 2.1872 -0.9554 H 0 0 0 0 0 0 4.6520 3.7377 -0.9974 H 0 0 0 0 0 0 5.5378 2.2626 -0.6101 H 0 0 0 0 0 0 3.9705 5.0987 0.8252 H 0 0 0 0 0 0 3.4918 5.4293 3.2335 H 0 0 0 0 0 0 3.5482 3.4906 4.7943 H 0 0 0 0 0 0 4.0699 1.2217 3.9382 H 0 0 0 0 0 0 5.9747 -1.4895 0.6652 H 0 0 0 0 0 0 6.3000 -3.7870 -0.1992 H 0 0 0 0 0 0 4.3313 -5.1880 -0.7932 H 0 0 0 0 0 0 2.0450 -4.3003 -0.5190 H 0 0 0 0 0 0 -0.5832 -1.2148 -1.3838 H 0 0 0 0 0 0 -2.6594 -2.4921 -1.8339 H 0 0 0 0 0 0 0.4852 -4.0360 1.7156 H 0 0 0 0 0 0 -1.9767 -7.0554 -0.2759 H 0 0 0 0 0 0 0.5477 -6.4612 0.0570 H 0 0 0 0 0 0 0.5130 -8.0699 0.7610 H 0 0 0 0 0 0 0.9203 -8.0989 -1.7653 H 0 0 0 0 0 0 -0.5386 -8.9806 -1.3260 H 0 0 0 0 0 0 -0.8764 -7.4391 -3.0213 H 0 0 0 0 0 0 -4.2682 -4.6626 0.1823 H 0 0 0 0 0 0 -4.0427 -4.3625 -1.5369 H 0 0 0 0 0 0 -3.3701 -5.8152 -0.8159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03857912 > 12.7464 > 4.57228e-05 > 1 > 29_S_26_30_48 > 29_S_26_30_48 > ZINC03857912-1530 $$$$ ZINC03858027 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5394 -3.0660 2.1974 C 0 0 0 0 0 0 0.3191 -3.1166 0.9509 C 0 0 0 0 0 0 0.0288 -4.0390 -0.0749 C 0 0 0 0 0 0 0.8385 -4.0902 -1.2255 C 0 0 0 0 0 0 1.9336 -3.2150 -1.3582 C 0 0 0 0 0 0 2.2190 -2.2736 -0.3484 C 0 0 0 0 0 0 1.4193 -2.2449 0.8175 C 0 0 0 0 0 0 3.3211 -1.4309 -0.4981 N 0 0 0 0 0 0 3.2291 -0.1363 -0.5047 C 0 0 0 0 0 0 1.9685 0.7051 -0.5798 C 0 0 0 0 0 0 0.7428 0.2531 -1.1293 C 0 0 0 0 0 0 -0.3854 1.0932 -1.1701 C 0 0 0 0 0 0 -0.2971 2.4126 -0.6952 C 0 0 0 0 0 0 0.9276 2.8973 -0.2020 C 0 0 0 0 0 0 2.0652 2.0574 -0.1491 C 0 0 0 0 0 0 3.3899 2.5938 0.2602 C 0 0 0 0 0 0 4.4583 1.8892 0.0542 N 0 0 0 0 0 0 4.3841 0.6370 -0.4396 N 0 0 0 0 0 0 5.2517 0.1303 -0.5403 H 0 0 0 0 0 0 3.5923 3.9135 0.8799 C 0 0 0 0 0 0 2.9121 4.2264 2.0726 C 0 0 0 0 0 0 3.1194 5.4843 2.6705 C 0 0 0 0 0 0 4.0041 6.4221 2.0890 C 0 0 0 0 0 0 4.6852 6.0854 0.8857 C 0 0 0 0 0 0 4.4792 4.8284 0.2821 C 0 0 0 0 0 0 5.8543 7.2020 0.0831 S 0 0 0 0 0 0 6.3236 6.5897 -1.1686 O 0 0 0 0 0 0 5.3056 8.5648 0.0895 O 0 0 0 0 0 0 7.1850 7.1983 1.1554 N 0 0 2 0 0 0 7.9661 5.9762 1.2919 C 0 0 0 0 0 0 8.6367 6.0043 2.6659 C 0 0 0 0 0 0 7.6264 6.2168 3.6389 O 0 0 0 0 0 0 4.1899 7.7645 2.7777 C 0 0 0 0 0 0 -0.0884 -3.6656 2.9882 H 0 0 0 0 0 0 -0.6382 -2.0410 2.5559 H 0 0 0 0 0 0 -1.5401 -3.4515 2.0010 H 0 0 0 0 0 0 -0.8080 -4.7159 0.0193 H 0 0 0 0 0 0 0.6228 -4.8039 -2.0068 H 0 0 0 0 0 0 2.5538 -3.2626 -2.2415 H 0 0 0 0 0 0 1.6489 -1.5451 1.6080 H 0 0 0 0 0 0 0.6454 -0.7421 -1.5325 H 0 0 0 0 0 0 -1.3156 0.7244 -1.5783 H 0 0 0 0 0 0 -1.1599 3.0618 -0.7377 H 0 0 0 0 0 0 0.9879 3.9303 0.1073 H 0 0 0 0 0 0 2.2423 3.5115 2.5302 H 0 0 0 0 0 0 2.5962 5.7234 3.5854 H 0 0 0 0 0 0 5.0022 4.5719 -0.6283 H 0 0 0 0 0 0 6.8890 7.5052 2.0829 H 0 0 0 0 0 0 7.3152 5.1048 1.2082 H 0 0 0 0 0 0 8.6956 5.9148 0.4830 H 0 0 0 0 0 0 9.1527 5.0624 2.8590 H 0 0 0 0 0 0 9.3793 6.8025 2.7207 H 0 0 0 0 0 0 8.0218 6.1718 4.4982 H 0 0 0 0 0 0 5.2436 7.9771 2.9529 H 0 0 0 0 0 0 3.7698 8.5668 2.1703 H 0 0 0 0 0 0 3.6892 7.7879 3.7457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03858027 > 23.7078 > 0.000133513 > 1 > 29_S_26_30_48 > 29_S_26_30_48 > ZINC03858027-1531 $$$$ ZINC03858028 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -9.2834 3.0270 -6.0656 C 0 0 0 0 0 0 -8.0795 2.4452 -6.7772 C 0 0 0 0 0 0 -8.0662 1.0859 -7.1513 C 0 0 0 0 0 0 -6.9518 0.5512 -7.8259 C 0 0 0 0 0 0 -5.8466 1.3710 -8.1237 C 0 0 0 0 0 0 -5.8476 2.7287 -7.7424 C 0 0 0 0 0 0 -6.9726 3.2649 -7.0793 C 0 0 0 0 0 0 -4.7448 3.5347 -8.0290 N 0 0 0 0 0 0 -3.8560 3.6828 -7.0984 C 0 0 0 0 0 0 -2.6479 4.5346 -7.3476 C 0 0 0 0 0 0 -2.4155 5.1464 -8.6016 C 0 0 0 0 0 0 -1.2614 5.9249 -8.8106 C 0 0 0 0 0 0 -0.3290 6.0919 -7.7705 C 0 0 0 0 0 0 -0.5524 5.4858 -6.5192 C 0 0 0 0 0 0 -1.7147 4.7109 -6.2934 C 0 0 0 0 0 0 -1.9723 4.0566 -4.9843 C 0 0 0 0 0 0 -3.0087 3.2937 -4.8303 N 0 0 0 0 0 0 -3.8921 3.0988 -5.8289 N 0 0 0 0 0 0 -4.6834 2.4947 -5.6482 H 0 0 0 0 0 0 -1.1049 4.2030 -3.8063 C 0 0 0 0 0 0 -0.9406 5.4740 -3.2236 C 0 0 0 0 0 0 -0.1186 5.6053 -2.0879 C 0 0 0 0 0 0 0.5295 4.4772 -1.5325 C 0 0 0 0 0 0 0.3472 3.2009 -2.1352 C 0 0 0 0 0 0 -0.4727 3.0646 -3.2736 C 0 0 0 0 0 0 1.1080 1.6989 -1.4849 S 0 0 0 0 0 0 2.5005 1.9828 -1.1124 O 0 0 0 0 0 0 0.7854 0.5722 -2.3728 O 0 0 0 0 0 0 0.2500 1.4338 -0.0309 N 0 0 2 0 0 0 -1.1561 1.0614 -0.1098 C 0 0 0 0 0 0 -1.8205 1.4746 1.2040 C 0 0 0 0 0 0 -1.5463 2.8503 1.4165 O 0 0 0 0 0 0 1.4046 4.6772 -0.3058 C 0 0 0 0 0 0 -9.9947 3.4194 -6.7927 H 0 0 0 0 0 0 -9.7872 2.2683 -5.4662 H 0 0 0 0 0 0 -8.9880 3.8395 -5.4012 H 0 0 0 0 0 0 -8.9123 0.4506 -6.9314 H 0 0 0 0 0 0 -6.9455 -0.4881 -8.1201 H 0 0 0 0 0 0 -4.9953 0.9566 -8.6448 H 0 0 0 0 0 0 -6.9813 4.3098 -6.8029 H 0 0 0 0 0 0 -3.1208 5.0169 -9.4103 H 0 0 0 0 0 0 -1.0901 6.3872 -9.7723 H 0 0 0 0 0 0 0.5614 6.6821 -7.9339 H 0 0 0 0 0 0 0.1834 5.6187 -5.7401 H 0 0 0 0 0 0 -1.4412 6.3392 -3.6363 H 0 0 0 0 0 0 0.0078 6.5811 -1.6411 H 0 0 0 0 0 0 -0.6167 2.0940 -3.7266 H 0 0 0 0 0 0 0.3427 2.2432 0.5842 H 0 0 0 0 0 0 -1.6317 1.5710 -0.9490 H 0 0 0 0 0 0 -1.2420 -0.0110 -0.2907 H 0 0 0 0 0 0 -2.8980 1.3089 1.1565 H 0 0 0 0 0 0 -1.4343 0.8855 2.0380 H 0 0 0 0 0 0 -2.0044 3.1316 2.1960 H 0 0 0 0 0 0 2.4531 4.5075 -0.5529 H 0 0 0 0 0 0 1.3183 5.6917 0.0835 H 0 0 0 0 0 0 1.1226 3.9972 0.4968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03858028 > 16.3061 > 6.84881e-05 > 1 > 29_S_26_30_48 > 29_S_26_30_48 > ZINC03858028-1532 $$$$ ZINC03858082 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 8.4382 -6.0724 1.0183 C 0 0 0 0 0 0 8.6117 -4.6785 0.8173 O 0 0 0 0 0 0 7.5594 -3.9512 0.2986 C 0 0 0 0 0 0 6.2826 -4.5032 0.0243 C 0 0 0 0 0 0 5.2412 -3.7132 -0.5038 C 0 0 0 0 0 0 5.4884 -2.3483 -0.7573 C 0 0 0 0 0 0 6.7501 -1.7874 -0.4916 C 0 0 0 0 0 0 7.7951 -2.5826 0.0384 C 0 0 0 0 0 0 9.0554 -2.1005 0.3246 O 0 0 0 0 0 0 9.3470 -0.7381 0.0429 C 0 0 0 0 0 0 10.7744 -0.3593 0.4008 C 0 0 0 0 0 0 11.5904 -1.2278 1.1586 C 0 0 0 0 0 0 12.9081 -0.8554 1.4894 C 0 0 0 0 0 0 13.4165 0.3882 1.0674 C 0 0 0 0 0 0 12.6058 1.2599 0.3150 C 0 0 0 0 0 0 11.2880 0.8871 -0.0158 C 0 0 0 0 0 0 3.9366 -4.3544 -0.7666 C 0 0 0 0 0 0 3.0438 -4.1681 -1.7655 C 0 0 0 0 0 0 3.2418 -3.3135 -2.9257 C 0 0 0 0 0 0 4.3250 -3.0592 -3.4444 O 0 0 0 0 0 0 2.0610 -2.8597 -3.3813 N 0 0 0 0 0 0 1.7838 -2.0004 -4.4807 C 0 0 0 0 0 0 2.6936 -1.7554 -5.5412 C 0 0 0 0 0 0 2.3373 -0.8989 -6.6024 C 0 0 0 0 0 0 1.0685 -0.2909 -6.6122 C 0 0 0 0 0 0 0.1514 -0.5364 -5.5747 C 0 0 0 0 0 0 0.5091 -1.3912 -4.5131 C 0 0 0 0 0 0 0.5909 0.7894 -7.9579 S 0 0 0 0 0 0 -0.0838 1.9765 -7.4182 O 0 0 0 0 0 0 1.7138 0.9048 -8.8970 O 0 0 0 0 0 0 -0.5970 -0.1228 -8.7585 N 0 0 0 0 0 0 8.1955 -6.5830 0.0854 H 0 0 0 0 0 0 9.3682 -6.4984 1.3943 H 0 0 0 0 0 0 7.6613 -6.2746 1.7566 H 0 0 0 0 0 0 6.0805 -5.5459 0.2105 H 0 0 0 0 0 0 4.7116 -1.7144 -1.1572 H 0 0 0 0 0 0 6.8887 -0.7400 -0.7072 H 0 0 0 0 0 0 9.1972 -0.5406 -1.0198 H 0 0 0 0 0 0 8.6770 -0.0885 0.6081 H 0 0 0 0 0 0 11.2087 -2.1843 1.4874 H 0 0 0 0 0 0 13.5276 -1.5260 2.0671 H 0 0 0 0 0 0 14.4274 0.6729 1.3211 H 0 0 0 0 0 0 12.9947 2.2145 -0.0086 H 0 0 0 0 0 0 10.6705 1.5602 -0.5925 H 0 0 0 0 0 0 3.6442 -5.0627 -0.0053 H 0 0 0 0 0 0 2.1252 -4.7328 -1.7044 H 0 0 0 0 0 0 1.2671 -3.1128 -2.8173 H 0 0 0 0 0 0 3.6704 -2.2148 -5.5695 H 0 0 0 0 0 0 3.0331 -0.7075 -7.4065 H 0 0 0 0 0 0 -0.8188 -0.0615 -5.6043 H 0 0 0 0 0 0 -0.2056 -1.5657 -3.7220 H 0 0 0 0 0 0 -0.1355 -0.8578 -9.2894 H 0 0 0 0 0 0 -1.1034 0.5018 -9.3822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03858082 > 3.38662 > 6.02989e-05 > 1 > ZINC03858082-1533 $$$$ ZINC03858437 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -0.0499 -1.4353 2.3965 C 0 0 0 0 0 0 0.2069 -0.0045 1.8824 C 0 0 0 0 0 0 1.3599 0.6249 2.6900 C 0 0 0 0 0 0 0.4489 0.0524 0.3447 C 0 0 1 0 0 0 1.3106 -0.5736 0.1027 H 0 0 0 0 0 0 -0.7379 -0.4453 -0.4940 C 0 0 0 0 0 0 -1.6531 0.3254 -0.7960 O 0 0 0 0 0 0 -0.7366 -1.7279 -0.8725 N 0 0 0 0 0 0 -1.7965 -2.2471 -1.6092 N 0 0 0 0 0 0 -2.0850 -3.6009 -1.7028 C 0 0 0 0 0 0 -3.2734 -4.0216 -2.1873 C 0 0 0 0 0 0 -4.3778 -3.0610 -2.6274 C 0 0 0 0 0 0 -3.5218 -5.3999 -2.2643 N 0 0 0 0 0 0 -4.3611 -6.0775 -3.0676 C 0 0 0 0 0 0 -5.1475 -5.5741 -3.8680 O 0 0 0 0 0 0 -4.3139 -7.5683 -2.8884 C 0 0 0 0 0 0 -3.0917 -8.2389 -2.6402 C 0 0 0 0 0 0 -3.0671 -9.6395 -2.4864 C 0 0 0 0 0 0 -4.2591 -10.3815 -2.5888 C 0 0 0 0 0 0 -5.4754 -9.7245 -2.8539 C 0 0 0 0 0 0 -5.5006 -8.3245 -3.0085 C 0 0 0 0 0 0 -0.9951 -4.5746 -1.2561 C 0 0 0 0 0 0 0.7094 1.4206 -0.0846 N 0 0 0 0 0 0 1.8953 1.9226 -0.4375 C 0 0 0 0 0 0 2.9489 1.2999 -0.3207 O 0 0 0 0 0 0 1.8732 3.3399 -0.9317 C 0 0 0 0 0 0 0.7748 3.8393 -1.6720 C 0 0 0 0 0 0 0.7774 5.1686 -2.1395 C 0 0 0 0 0 0 1.8792 6.0057 -1.8799 C 0 0 0 0 0 0 2.9826 5.5116 -1.1584 C 0 0 0 0 0 0 2.9806 4.1826 -0.6910 C 0 0 0 0 0 0 0.7923 -2.0933 2.1799 H 0 0 0 0 0 0 -0.2010 -1.4415 3.4767 H 0 0 0 0 0 0 -0.9447 -1.8751 1.9551 H 0 0 0 0 0 0 -0.6908 0.5779 2.0996 H 0 0 0 0 0 0 1.4693 1.6890 2.4797 H 0 0 0 0 0 0 1.1902 0.5341 3.7632 H 0 0 0 0 0 0 2.3124 0.1449 2.4619 H 0 0 0 0 0 0 0.0064 -2.3706 -0.6426 H 0 0 0 0 0 0 -2.5019 -1.5652 -1.8750 H 0 0 0 0 0 0 -4.3852 -2.1552 -2.0214 H 0 0 0 0 0 0 -4.2366 -2.7748 -3.6702 H 0 0 0 0 0 0 -5.3724 -3.4938 -2.5210 H 0 0 0 0 0 0 -2.9029 -5.9775 -1.7207 H 0 0 0 0 0 0 -2.1617 -7.6926 -2.5823 H 0 0 0 0 0 0 -2.1321 -10.1477 -2.2985 H 0 0 0 0 0 0 -4.2397 -11.4559 -2.4744 H 0 0 0 0 0 0 -6.3897 -10.2935 -2.9442 H 0 0 0 0 0 0 -6.4364 -7.8252 -3.2207 H 0 0 0 0 0 0 -1.2836 -5.0574 -0.3219 H 0 0 0 0 0 0 -0.8487 -5.3489 -2.0101 H 0 0 0 0 0 0 -0.0191 -4.1156 -1.1097 H 0 0 0 0 0 0 -0.1116 1.9864 -0.2408 H 0 0 0 0 0 0 -0.0727 3.2076 -1.8975 H 0 0 0 0 0 0 -0.0643 5.5448 -2.7032 H 0 0 0 0 0 0 1.8818 7.0242 -2.2406 H 0 0 0 0 0 0 3.8330 6.1498 -0.9660 H 0 0 0 0 0 0 3.8332 3.8051 -0.1434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC03858437 > 4_S_23_6_2_5 > -13.2061 > 7.21526e-05 > 1 > 4_S_23_6_2_5 > 4_S_23_6_2_5 > ZINC03858437-1534 $$$$ ZINC03858757 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.0876 -1.5671 -0.6075 C 0 0 0 0 0 0 0.0886 -0.6251 -0.4231 C 0 0 0 0 0 0 -0.1530 0.7306 -0.1224 C 0 0 0 0 0 0 0.9187 1.6254 0.0508 C 0 0 0 0 0 0 2.2536 1.1800 -0.0788 C 0 0 0 0 0 0 2.4912 -0.1827 -0.3747 C 0 0 0 0 0 0 1.4202 -1.0850 -0.5502 C 0 0 0 0 0 0 1.7146 -2.5382 -0.8779 C 0 0 0 0 0 0 3.3533 2.0680 0.1158 N 0 0 0 0 0 0 3.4308 3.3912 -0.1721 C 0 0 0 0 0 0 2.5556 4.0503 -0.7312 O 0 0 0 0 0 0 4.7684 3.8152 0.2481 C 0 0 0 0 0 0 5.2736 5.0701 0.1967 C 0 0 0 0 0 0 4.7058 6.3404 -0.1449 C 0 0 0 0 0 0 5.2681 7.4909 -0.6242 C 0 0 0 0 0 0 4.2037 8.4203 -0.7944 C 0 0 0 0 0 0 3.0607 7.7741 -0.4147 C 0 0 0 0 0 0 3.3629 6.5105 -0.0093 O 0 0 0 0 0 0 1.6578 8.1818 -0.3569 C 0 0 0 0 0 0 1.2970 9.5447 -0.4742 C 0 0 0 0 0 0 -0.0563 9.9337 -0.4179 C 0 0 0 0 0 0 -1.0554 8.9586 -0.2491 C 0 0 0 0 0 0 -0.7149 7.5991 -0.1291 C 0 0 0 0 0 0 0.6393 7.2145 -0.1835 C 0 0 0 0 0 0 -2.7674 9.4719 -0.1532 S 0 0 0 0 0 0 -3.0997 10.3046 -1.3163 O 0 0 0 0 0 0 -3.5964 8.3185 0.2218 O 0 0 0 0 0 0 -2.7715 10.5051 1.1961 N 0 0 0 0 0 0 5.4519 2.6297 0.7083 C 0 0 0 0 0 0 6.7340 2.5187 1.0971 C 0 0 0 0 0 0 4.5470 1.6111 0.6557 N 0 0 0 0 0 0 4.8167 0.6500 0.5116 H 0 0 0 0 0 0 -1.0805 -1.9952 -1.6100 H 0 0 0 0 0 0 -1.0453 -2.3790 0.1186 H 0 0 0 0 0 0 -2.0375 -1.0488 -0.4734 H 0 0 0 0 0 0 -1.1643 1.0974 -0.0222 H 0 0 0 0 0 0 0.7022 2.6572 0.2870 H 0 0 0 0 0 0 3.5015 -0.5435 -0.4868 H 0 0 0 0 0 0 1.2708 -2.8099 -1.8359 H 0 0 0 0 0 0 2.7865 -2.7261 -0.9420 H 0 0 0 0 0 0 1.3060 -3.1932 -0.1082 H 0 0 0 0 0 0 6.2892 5.1733 0.5425 H 0 0 0 0 0 0 6.3165 7.6436 -0.8333 H 0 0 0 0 0 0 4.2603 9.4341 -1.1588 H 0 0 0 0 0 0 2.0539 10.3045 -0.6053 H 0 0 0 0 0 0 -0.3414 10.9723 -0.5044 H 0 0 0 0 0 0 -1.4906 6.8584 0.0002 H 0 0 0 0 0 0 0.8908 6.1649 -0.1007 H 0 0 0 0 0 0 -3.6609 10.9979 1.2092 H 0 0 0 0 0 0 -2.6626 9.9369 2.0327 H 0 0 0 0 0 0 7.1392 1.5707 1.4198 H 0 0 0 0 0 0 7.4064 3.3634 1.1078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 M END > ZINC03858757 > 20.4081 > 6.26035e-05 > 1 > ZINC03858757-1535 $$$$ ZINC03858896 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.2915 2.2234 -0.0425 C 0 0 0 0 0 0 -4.3235 1.0866 -0.1123 C 0 0 0 0 0 0 -2.9618 1.0948 -0.2298 C 0 0 0 0 0 0 -2.5352 -0.2593 -0.2608 C 0 0 0 0 0 0 -3.6250 -1.0743 -0.1457 C 0 0 0 0 0 0 -4.7345 -0.2417 -0.0590 N 0 0 0 0 0 0 -6.0691 -0.6755 0.0668 C 0 0 0 0 0 0 -6.6835 -0.6937 1.3362 C 0 0 0 0 0 0 -8.0195 -1.1256 1.4623 C 0 0 0 0 0 0 -8.7310 -1.5328 0.3165 C 0 0 0 0 0 0 -8.1190 -1.5217 -0.9528 C 0 0 0 0 0 0 -6.7829 -1.0890 -1.0773 C 0 0 0 0 0 0 -10.4217 -2.0965 0.4916 S 0 0 0 0 0 0 -11.2443 -1.0113 1.0396 O 0 0 0 0 0 0 -10.8081 -2.8078 -0.7336 O 0 0 0 0 0 0 -10.3029 -3.2805 1.7044 N 0 0 0 0 0 0 -3.7424 -2.5658 -0.1086 C 0 0 0 0 0 0 -1.1461 -0.7224 -0.3673 C 0 0 0 0 0 0 -0.1653 -0.2774 -1.1848 C 0 0 0 0 0 0 -0.1797 0.6602 -2.2865 C 0 0 0 0 0 0 -1.2372 1.1535 -2.9528 C 0 0 0 0 0 0 1.1241 0.8664 -2.6384 N 0 0 0 0 0 0 1.3544 1.0051 -3.6114 H 0 0 0 0 0 0 1.9418 0.0109 -1.9092 N 0 0 0 0 0 0 1.2141 -0.7189 -1.0283 C 0 0 0 0 0 0 1.6470 -1.5666 -0.2457 O 0 0 0 0 0 0 3.3479 -0.0182 -2.1454 C 0 0 0 0 0 0 4.1006 -1.2078 -1.9992 C 0 0 0 0 0 0 5.4842 -1.2158 -2.2629 C 0 0 0 0 0 0 6.1306 -0.0372 -2.6797 C 0 0 0 0 0 0 5.3914 1.1505 -2.8331 C 0 0 0 0 0 0 4.0075 1.1593 -2.5703 C 0 0 0 0 0 0 -6.0450 2.1438 -0.8263 H 0 0 0 0 0 0 -5.8019 2.2417 0.9205 H 0 0 0 0 0 0 -4.7800 3.1779 -0.1672 H 0 0 0 0 0 0 -2.3376 1.9752 -0.2882 H 0 0 0 0 0 0 -6.1276 -0.3760 2.2068 H 0 0 0 0 0 0 -8.5075 -1.1454 2.4261 H 0 0 0 0 0 0 -8.6770 -1.8407 -1.8214 H 0 0 0 0 0 0 -6.3028 -1.0712 -2.0452 H 0 0 0 0 0 0 -11.2399 -3.4645 2.0565 H 0 0 0 0 0 0 -9.9033 -4.1227 1.2970 H 0 0 0 0 0 0 -4.2311 -2.8943 0.8086 H 0 0 0 0 0 0 -4.3238 -2.9307 -0.9551 H 0 0 0 0 0 0 -2.7623 -3.0405 -0.1511 H 0 0 0 0 0 0 -0.8639 -1.4336 0.3969 H 0 0 0 0 0 0 -2.2510 0.8943 -2.6893 H 0 0 0 0 0 0 -1.1101 1.8158 -3.7960 H 0 0 0 0 0 0 3.6254 -2.1266 -1.6869 H 0 0 0 0 0 0 6.0485 -2.1294 -2.1436 H 0 0 0 0 0 0 7.1928 -0.0443 -2.8789 H 0 0 0 0 0 0 5.8869 2.0574 -3.1482 H 0 0 0 0 0 0 3.4600 2.0839 -2.6807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03858896 > 23.4598 > 8.70701e-05 > 1 > ZINC03858896-1536 $$$$ ZINC03858973 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.1028 8.5975 -2.5408 C 0 0 0 0 0 0 -0.0283 9.3898 -1.8742 C 0 0 0 0 0 0 -1.3890 8.7630 -2.1331 C 0 0 0 0 0 0 -2.0311 7.9487 -1.2662 C 0 0 0 0 0 0 -1.5351 7.4562 0.0921 C 0 0 1 0 0 0 -0.4967 7.7577 0.1738 H 0 0 0 0 0 0 -2.1771 8.1255 1.3075 C 0 0 0 0 0 0 -1.5596 7.9844 2.5701 C 0 0 0 0 0 0 -2.1191 8.5894 3.7119 C 0 0 0 0 0 0 -3.3039 9.3407 3.6016 C 0 0 0 0 0 0 -3.9287 9.4842 2.3487 C 0 0 0 0 0 0 -3.3689 8.8806 1.2061 C 0 0 0 0 0 0 -1.5638 5.9183 0.1337 C 0 0 0 0 0 0 -0.4441 5.1571 0.0986 C 0 0 0 0 0 0 -0.5039 3.6931 0.1576 C 0 0 0 0 0 0 0.6412 2.8654 0.1180 C 0 0 0 0 0 0 0.5050 1.4651 0.1838 C 0 0 0 0 0 0 -0.7744 0.8872 0.2895 C 0 0 0 0 0 0 -1.9158 1.7109 0.3290 C 0 0 0 0 0 0 -1.7842 3.1127 0.2637 C 0 0 0 0 0 0 -2.9203 3.8869 0.2984 O 0 0 0 0 0 0 -2.9119 5.2536 0.2165 C 0 0 0 0 0 0 -3.9734 5.8743 0.1899 O 0 0 0 0 0 0 0.7935 5.6779 0.0140 O 0 0 0 0 0 0 -1.9079 9.1155 -3.3713 N 0 0 0 0 0 0 -3.1360 8.6437 -3.8539 N 0 0 0 0 0 0 -3.3296 7.5595 -4.6342 C 0 0 0 0 0 0 -4.7743 7.1445 -5.3041 S 0 0 0 0 0 0 -2.2072 6.8453 -4.8027 N 0 0 0 0 0 0 1.1452 7.5748 -2.1655 H 0 0 0 0 0 0 0.9735 8.5498 -3.6223 H 0 0 0 0 0 0 2.0696 9.0625 -2.3452 H 0 0 0 0 0 0 -0.0279 10.4043 -2.2764 H 0 0 0 0 0 0 0.1554 9.5244 -0.8088 H 0 0 0 0 0 0 -3.0088 7.5730 -1.5349 H 0 0 0 0 0 0 -0.6525 7.4063 2.6706 H 0 0 0 0 0 0 -1.6415 8.4739 4.6740 H 0 0 0 0 0 0 -3.7370 9.8015 4.4775 H 0 0 0 0 0 0 -4.8436 10.0522 2.2631 H 0 0 0 0 0 0 -3.8766 8.9931 0.2597 H 0 0 0 0 0 0 1.6279 3.2980 0.0386 H 0 0 0 0 0 0 1.3826 0.8351 0.1539 H 0 0 0 0 0 0 -0.8815 -0.1869 0.3402 H 0 0 0 0 0 0 -2.8980 1.2679 0.4089 H 0 0 0 0 0 0 0.7133 6.6188 -0.0119 H 0 0 0 0 0 0 -1.3999 9.7484 -3.9761 H 0 0 0 0 0 0 -3.9354 9.2292 -3.6405 H 0 0 0 0 0 0 -1.3819 7.1287 -4.2984 H 0 0 0 0 0 0 -2.2505 6.0022 -5.3545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03858973 > 5_S_13_7_4_6 > -14.2229 > 0.00011109 > 1 > 5_S_13_7_4_6 > 5_S_13_7_4_6 > ZINC03858973-1537 $$$$ ZINC03859000 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.9678 -4.3025 -2.7925 C 0 0 0 0 0 0 -4.8584 -3.9001 -1.8142 C 0 0 0 0 0 0 -4.4933 -2.4126 -1.9197 C 0 0 0 0 0 0 -3.3818 -2.0094 -0.9396 C 0 0 0 0 0 0 -3.0154 -0.5215 -1.0439 C 0 0 0 0 0 0 -1.9061 -0.1153 -0.0672 C 0 0 0 0 0 0 -1.6427 1.2691 -0.2418 O 0 0 0 0 0 0 -0.6679 1.8532 0.5378 C 0 0 0 0 0 0 0.0918 1.1660 1.5155 C 0 0 0 0 0 0 1.0656 1.8513 2.2660 C 0 0 0 0 0 0 1.2963 3.2226 2.0509 C 0 0 0 0 0 0 0.5515 3.9222 1.0723 C 0 0 0 0 0 0 -0.4281 3.2265 0.3319 C 0 0 0 0 0 0 0.7073 5.3069 0.7906 N 0 0 0 0 0 0 1.6754 6.1618 1.1596 C 0 0 0 0 0 0 2.6455 5.8757 1.8559 O 0 0 0 0 0 0 1.5447 7.5892 0.6295 C 0 0 0 0 0 0 2.2026 7.7271 -0.6671 N 0 0 0 0 0 0 3.5554 8.0188 -0.8115 C 0 0 0 0 0 0 4.6065 8.2337 0.1002 C 0 0 0 0 0 0 5.8936 8.5315 -0.3905 C 0 0 0 0 0 0 6.1188 8.6122 -1.7806 C 0 0 0 0 0 0 5.0607 8.3881 -2.6871 C 0 0 0 0 0 0 3.7679 8.0844 -2.2122 C 0 0 0 0 0 0 2.6055 7.8221 -2.8993 N 0 0 0 0 0 0 1.7014 7.5919 -1.9360 C 0 0 0 0 0 0 0.3075 7.2271 -2.3100 C 0 0 0 0 0 0 -0.3009 7.1680 -3.6062 C 0 0 0 0 0 0 -1.5475 6.7875 -3.5145 N 0 0 0 0 0 0 -1.7607 6.6018 -2.1417 O 0 0 0 0 0 0 -0.5928 6.8850 -1.4167 N 0 0 0 0 0 0 0.2724 7.4529 -4.8515 N 0 0 0 0 0 0 -6.8826 -3.7389 -2.6064 H 0 0 0 0 0 0 -5.6681 -4.1235 -3.8255 H 0 0 0 0 0 0 -6.2063 -5.3621 -2.6959 H 0 0 0 0 0 0 -3.9740 -4.5100 -2.0041 H 0 0 0 0 0 0 -5.1772 -4.1290 -0.7963 H 0 0 0 0 0 0 -5.3810 -1.8067 -1.7318 H 0 0 0 0 0 0 -4.1778 -2.1877 -2.9396 H 0 0 0 0 0 0 -2.4941 -2.6150 -1.1280 H 0 0 0 0 0 0 -3.6977 -2.2338 0.0802 H 0 0 0 0 0 0 -3.8993 0.0886 -0.8539 H 0 0 0 0 0 0 -2.6963 -0.2923 -2.0615 H 0 0 0 0 0 0 -1.0059 -0.6992 -0.2660 H 0 0 0 0 0 0 -2.2248 -0.3128 0.9577 H 0 0 0 0 0 0 -0.0535 0.1148 1.7114 H 0 0 0 0 0 0 1.6400 1.3236 3.0132 H 0 0 0 0 0 0 2.0460 3.7126 2.6534 H 0 0 0 0 0 0 -1.0128 3.7422 -0.4163 H 0 0 0 0 0 0 0.0063 5.7017 0.1789 H 0 0 0 0 0 0 0.5085 7.9188 0.5860 H 0 0 0 0 0 0 2.0269 8.2645 1.3373 H 0 0 0 0 0 0 4.4320 8.1518 1.1634 H 0 0 0 0 0 0 6.7115 8.6925 0.2999 H 0 0 0 0 0 0 7.1088 8.8396 -2.1525 H 0 0 0 0 0 0 5.2320 8.4417 -3.7509 H 0 0 0 0 0 0 1.2679 7.6396 -4.8993 H 0 0 0 0 0 0 -0.2149 7.2457 -5.7091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03859000 > 34.9203 > 8.01473e-05 > 1 > ZINC03859000-1538 $$$$ ZINC03859000 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.1504 -4.3279 -2.5808 C 0 0 0 0 0 0 -4.9490 -3.9452 -1.7090 C 0 0 0 0 0 0 -4.6103 -2.4504 -1.7990 C 0 0 0 0 0 0 -3.4068 -2.0673 -0.9253 C 0 0 0 0 0 0 -3.0664 -0.5722 -1.0137 C 0 0 0 0 0 0 -1.8655 -0.1867 -0.1426 C 0 0 0 0 0 0 -1.6321 1.2066 -0.2937 O 0 0 0 0 0 0 -0.6054 1.7792 0.4247 C 0 0 0 0 0 0 0.2697 1.0646 1.2785 C 0 0 0 0 0 0 1.2898 1.7408 1.9741 C 0 0 0 0 0 0 1.4535 3.1304 1.8244 C 0 0 0 0 0 0 0.5943 3.8562 0.9666 C 0 0 0 0 0 0 -0.4327 3.1704 0.2838 C 0 0 0 0 0 0 0.6798 5.2604 0.7690 N 0 0 0 0 0 0 1.7171 6.0846 0.9830 C 0 0 0 0 0 0 2.8295 5.7436 1.3768 O 0 0 0 0 0 0 1.5042 7.5473 0.5974 C 0 0 0 0 0 0 2.1837 7.8348 -0.6822 N 0 0 0 0 0 0 3.5314 8.2123 -0.6492 C 0 0 0 0 0 0 4.4308 8.4020 0.3980 C 0 0 0 0 0 0 5.7426 8.7949 0.0568 C 0 0 0 0 0 0 6.1219 8.9925 -1.2882 C 0 0 0 0 0 0 5.2068 8.7919 -2.3470 C 0 0 0 0 0 0 3.9179 8.3930 -1.9948 C 0 0 0 0 0 0 1.7558 7.7156 -1.9791 C 0 0 0 0 0 0 0.4521 7.2679 -2.4998 C 0 0 0 0 0 0 0.0441 7.1658 -3.8603 C 0 0 0 0 0 0 -1.1759 6.7146 -3.9399 N 0 0 0 0 0 0 -1.5656 6.5189 -2.6039 O 0 0 0 0 0 0 -0.5271 6.8723 -1.7247 N 0 0 0 0 0 0 0.8013 7.4820 -4.9997 N 0 0 0 0 0 0 -7.0463 -3.7833 -2.2812 H 0 0 0 0 0 0 -5.9618 -4.1107 -3.6326 H 0 0 0 0 0 0 -6.3679 -5.3932 -2.4971 H 0 0 0 0 0 0 -4.0841 -4.5376 -2.0108 H 0 0 0 0 0 0 -5.1588 -4.2132 -0.6726 H 0 0 0 0 0 0 -5.4797 -1.8634 -1.4987 H 0 0 0 0 0 0 -4.4051 -2.1871 -2.8377 H 0 0 0 0 0 0 -2.5386 -2.6557 -1.2256 H 0 0 0 0 0 0 -3.6139 -2.3312 0.1128 H 0 0 0 0 0 0 -3.9318 0.0188 -0.7112 H 0 0 0 0 0 0 -2.8575 -0.3047 -2.0502 H 0 0 0 0 0 0 -0.9861 -0.7530 -0.4538 H 0 0 0 0 0 0 -2.0750 -0.4243 0.9018 H 0 0 0 0 0 0 0.1778 -0.0015 1.4212 H 0 0 0 0 0 0 1.9487 1.1906 2.6301 H 0 0 0 0 0 0 2.2380 3.6172 2.3846 H 0 0 0 0 0 0 -1.1077 3.7052 -0.3684 H 0 0 0 0 0 0 -0.1387 5.6852 0.3588 H 0 0 0 0 0 0 0.4455 7.7910 0.5100 H 0 0 0 0 0 0 1.8938 8.1990 1.3797 H 0 0 0 0 0 0 4.1573 8.2229 1.4298 H 0 0 0 0 0 0 6.4722 8.9376 0.8467 H 0 0 0 0 0 0 7.1406 9.2927 -1.5077 H 0 0 0 0 0 0 5.5145 8.9334 -3.3742 H 0 0 0 0 0 0 0.7841 6.6764 -5.6168 H 0 0 0 0 0 0 0.2729 8.1507 -5.5506 H 0 0 0 0 0 0 2.8016 8.0843 -2.7710 N 0 3 0 0 0 0 2.7084 8.0794 -3.7835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 58 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03859000 > 52.6254 > 0.000148003 > 1 > ZINC03859000-1539 $$$$ ZINC03859013 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.3310 1.1338 1.1604 C 0 0 0 0 0 0 -1.0898 1.8322 0.6442 C 0 0 0 0 0 0 -0.0161 1.0798 0.1291 C 0 0 0 0 0 0 1.1340 1.7347 -0.3489 C 0 0 0 0 0 0 1.2169 3.1404 -0.3125 C 0 0 0 0 0 0 0.1441 3.9076 0.2069 C 0 0 0 0 0 0 -1.0022 3.2391 0.6815 C 0 0 0 0 0 0 0.1377 5.2829 0.2866 O 0 0 0 0 0 0 1.2707 5.9927 -0.1912 C 0 0 0 0 0 0 1.0327 7.4994 0.0136 C 0 0 1 0 0 0 0.4700 7.6525 0.9361 H 0 0 0 0 0 0 2.3606 8.2780 0.1094 C 0 0 0 0 0 0 2.1683 9.7220 0.2119 N 0 0 0 0 0 0 2.0974 10.6585 -0.8175 C 0 0 0 0 0 0 2.1555 10.4691 -2.2656 C 0 0 0 0 0 0 2.2775 9.3630 -2.7933 O 0 0 0 0 0 0 2.0549 11.6167 -2.9617 N 0 0 0 0 0 0 2.0902 11.5448 -3.9641 H 0 0 0 0 0 0 1.8946 12.8698 -2.4600 C 0 0 0 0 0 0 1.8186 13.8241 -3.2313 O 0 0 0 0 0 0 1.8263 13.0133 -1.0992 N 0 0 0 0 0 0 1.9259 11.8772 -0.2516 C 0 0 0 0 0 0 1.8688 11.7746 1.1341 N 0 0 0 0 0 0 2.0035 10.4638 1.3319 C 0 0 0 0 0 0 1.9784 9.8675 2.5806 N 0 0 0 0 0 0 1.8238 10.4382 3.9035 C 0 0 0 0 0 0 1.6422 9.3914 4.9855 C 0 0 0 0 0 0 0.5222 8.5382 4.9875 C 0 0 0 0 0 0 0.3951 7.5934 6.0193 C 0 0 0 0 0 0 1.3853 7.5482 7.0154 C 0 0 0 0 0 0 2.4529 8.3687 7.0282 N 0 0 0 0 0 0 2.5709 9.2750 6.0392 C 0 0 0 0 0 0 1.6464 14.3398 -0.5080 C 0 0 0 0 0 0 0.2635 8.0026 -1.0643 O 0 0 0 0 0 0 -2.2293 0.9242 2.2254 H 0 0 0 0 0 0 -3.2154 1.7548 1.0151 H 0 0 0 0 0 0 -2.4941 0.1907 0.6379 H 0 0 0 0 0 0 -0.0702 0.0008 0.0974 H 0 0 0 0 0 0 1.9555 1.1565 -0.7458 H 0 0 0 0 0 0 2.1152 3.6031 -0.6899 H 0 0 0 0 0 0 -1.8222 3.8212 1.0765 H 0 0 0 0 0 0 2.1378 5.6805 0.3934 H 0 0 0 0 0 0 1.4761 5.7686 -1.2395 H 0 0 0 0 0 0 2.9306 7.9391 0.9749 H 0 0 0 0 0 0 2.9967 8.0647 -0.7491 H 0 0 0 0 0 0 2.1016 8.8691 2.5865 H 0 0 0 0 0 0 2.6940 11.0589 4.1230 H 0 0 0 0 0 0 0.9598 11.1049 3.9023 H 0 0 0 0 0 0 -0.2244 8.6050 4.2091 H 0 0 0 0 0 0 -0.4474 6.9185 6.0533 H 0 0 0 0 0 0 1.3175 6.8350 7.8236 H 0 0 0 0 0 0 3.4373 9.9185 6.0851 H 0 0 0 0 0 0 2.4589 15.0038 -0.8056 H 0 0 0 0 0 0 0.7075 14.7811 -0.8447 H 0 0 0 0 0 0 1.6260 14.3106 0.5815 H 0 0 0 0 0 0 0.7841 7.9734 -1.8579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03859013 > 10_R_34_9_12_11 > -64.0229 > 0.000119305 > 1 > 10_R_34_9_12_11 > 10_R_34_9_12_11 > ZINC03859013-1540 $$$$ ZINC03859013 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.5654 1.1949 0.4084 C 0 0 0 0 0 0 -1.2624 1.8719 0.0346 C 0 0 0 0 0 0 -0.2382 1.1343 -0.5904 C 0 0 0 0 0 0 0.9718 1.7648 -0.9335 C 0 0 0 0 0 0 1.1641 3.1315 -0.6530 C 0 0 0 0 0 0 0.1412 3.8834 -0.0221 C 0 0 0 0 0 0 -1.0664 3.2396 0.3161 C 0 0 0 0 0 0 0.2413 5.2216 0.2906 O 0 0 0 0 0 0 1.4522 5.8948 -0.0189 C 0 0 0 0 0 0 1.2772 7.3476 0.4411 C 0 0 1 0 0 0 0.8620 7.3583 1.4506 H 0 0 0 0 0 0 2.6010 8.1425 0.4264 C 0 0 0 0 0 0 2.3607 9.5987 0.4009 N 0 0 0 0 0 0 2.2510 10.4216 -0.6920 C 0 0 0 0 0 0 2.3882 10.1597 -2.1571 C 0 0 0 0 0 0 2.7437 9.0775 -2.6113 O 0 0 0 0 0 0 2.1119 11.2269 -2.9283 N 0 0 0 0 0 0 2.1812 11.0846 -3.9238 H 0 0 0 0 0 0 1.7550 12.4700 -2.5254 C 0 0 0 0 0 0 1.5318 13.3412 -3.3557 O 0 0 0 0 0 0 1.6608 12.7084 -1.1813 N 0 0 0 0 0 0 1.8984 11.6511 -0.2635 C 0 0 0 0 0 0 2.0821 10.3400 1.4904 C 0 0 0 0 0 0 2.0667 9.8828 2.7447 N 0 0 0 0 0 0 1.7878 10.6400 3.9552 C 0 0 0 0 0 0 1.7394 9.7714 5.1932 C 0 0 0 0 0 0 0.7572 8.7721 5.3489 C 0 0 0 0 0 0 0.7485 8.0074 6.5265 C 0 0 0 0 0 0 1.7127 8.2761 7.5130 C 0 0 0 0 0 0 2.6465 9.2367 7.3779 N 0 0 0 0 0 0 2.6528 9.9693 6.2510 C 0 0 0 0 0 0 1.2838 14.0448 -0.7091 C 0 0 0 0 0 0 0.3449 7.9666 -0.4287 O 0 0 0 0 0 0 -2.4936 0.7652 1.4079 H 0 0 0 0 0 0 -3.3931 1.9046 0.3980 H 0 0 0 0 0 0 -2.8029 0.3938 -0.2925 H 0 0 0 0 0 0 -0.3756 0.0843 -0.8083 H 0 0 0 0 0 0 1.7551 1.1962 -1.4137 H 0 0 0 0 0 0 2.1070 3.5737 -0.9341 H 0 0 0 0 0 0 -1.8500 3.8048 0.7990 H 0 0 0 0 0 0 2.2765 5.4312 0.5260 H 0 0 0 0 0 0 1.6781 5.8491 -1.0862 H 0 0 0 0 0 0 3.2187 7.8913 1.2899 H 0 0 0 0 0 0 3.1951 7.8786 -0.4484 H 0 0 0 0 0 0 2.3197 8.9197 2.9281 H 0 0 0 0 0 0 2.5492 11.4115 4.0863 H 0 0 0 0 0 0 0.8273 11.1497 3.8611 H 0 0 0 0 0 0 0.0228 8.5920 4.5773 H 0 0 0 0 0 0 0.0142 7.2301 6.6825 H 0 0 0 0 0 0 1.7335 7.7082 8.4315 H 0 0 0 0 0 0 3.4151 10.7319 6.1868 H 0 0 0 0 0 0 1.9361 14.8060 -1.1431 H 0 0 0 0 0 0 0.2611 14.2799 -1.0108 H 0 0 0 0 0 0 1.3442 14.1491 0.3733 H 0 0 0 0 0 0 -0.3503 7.3312 -0.5668 H 0 0 0 0 0 0 1.8035 11.5997 1.1026 N 0 3 0 0 0 0 1.5397 12.3543 1.7203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 56 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03859013 > 10_R_33_9_12_11 > -45.386 > 7.79899e-05 > 1 > 10_R_33_9_12_11 > 10_R_33_9_12_11 > ZINC03859013-1541 $$$$ ZINC03859071 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.0128 12.5212 1.1091 C 0 0 0 0 0 0 1.9463 11.4527 0.7918 N 0 0 0 0 0 0 1.6396 10.1161 0.5598 C 0 0 0 0 0 0 0.4399 9.3824 0.5427 C 0 0 0 0 0 0 0.4817 8.0012 0.2691 C 0 0 0 0 0 0 1.7119 7.3539 0.0099 C 0 0 0 0 0 0 2.9133 8.1082 0.0385 C 0 0 0 0 0 0 2.8947 9.4929 0.3080 C 0 0 0 0 0 0 3.9290 10.4062 0.3841 N 0 0 0 0 0 0 3.2919 11.5435 0.6564 C 0 0 0 0 0 0 4.0245 12.8358 0.8444 C 0 0 0 0 0 0 4.5294 13.0108 2.2870 C 0 0 0 0 0 0 5.1773 14.3033 2.4929 N 0 0 0 0 0 0 4.5304 15.4649 2.6340 C 0 0 0 0 0 0 3.3052 15.5590 2.5787 O 0 0 0 0 0 0 5.3865 16.6457 2.8571 C 0 0 0 0 0 0 5.0575 17.9613 3.0370 C 0 0 0 0 0 0 6.2805 18.6690 3.2077 C 0 0 0 0 0 0 7.2713 17.7329 3.1196 C 0 0 0 0 0 0 6.7450 16.4948 2.9061 O 0 0 0 0 0 0 1.6601 5.9543 -0.2425 N 0 0 0 0 0 0 2.6112 5.1185 -0.6968 C 0 0 0 0 0 0 3.7268 5.4557 -1.0867 O 0 0 0 0 0 0 2.1781 3.6847 -0.8034 C 0 0 0 0 0 0 1.3366 3.1006 0.1716 C 0 0 0 0 0 0 0.9580 1.7491 0.0624 C 0 0 0 0 0 0 1.4244 0.9709 -1.0147 C 0 0 0 0 0 0 2.2805 1.5305 -1.9914 C 0 0 0 0 0 0 2.6535 2.8894 -1.8700 C 0 0 0 0 0 0 2.7755 0.7098 -3.1165 N 0 3 0 0 0 0 2.4433 -0.4708 -3.1608 O 0 0 0 0 0 0 3.4898 1.2463 -3.9571 O 0 5 0 0 0 0 1.3862 13.1124 1.9464 H 0 0 0 0 0 0 0.8887 13.1708 0.2421 H 0 0 0 0 0 0 0.0416 12.1112 1.3847 H 0 0 0 0 0 0 -0.5000 9.8753 0.7351 H 0 0 0 0 0 0 -0.4468 7.4470 0.2551 H 0 0 0 0 0 0 3.8759 7.6567 -0.1457 H 0 0 0 0 0 0 4.8669 12.8559 0.1521 H 0 0 0 0 0 0 3.3780 13.6638 0.5533 H 0 0 0 0 0 0 3.6989 12.9070 2.9878 H 0 0 0 0 0 0 5.2364 12.2161 2.5278 H 0 0 0 0 0 0 6.1843 14.3411 2.5589 H 0 0 0 0 0 0 4.0508 18.3544 3.0429 H 0 0 0 0 0 0 6.4172 19.7280 3.3738 H 0 0 0 0 0 0 8.3497 17.7739 3.1826 H 0 0 0 0 0 0 0.7719 5.5094 -0.0817 H 0 0 0 0 0 0 0.9895 3.6759 1.0185 H 0 0 0 0 0 0 0.3162 1.3041 0.8096 H 0 0 0 0 0 0 1.1292 -0.0664 -1.0868 H 0 0 0 0 0 0 3.3143 3.3311 -2.6041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03859071 > 22.9762 > 6.25115e-05 > 1 > ZINC03859071-1542 $$$$ ZINC03859071 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.9382 12.6700 0.5664 C 0 0 0 0 0 0 0.3507 12.0123 0.8229 N 0 0 0 0 0 0 0.5181 10.6922 0.3990 C 0 0 0 0 0 0 -0.3312 9.8019 -0.2491 C 0 0 0 0 0 0 0.1842 8.5173 -0.5302 C 0 0 0 0 0 0 1.5020 8.1430 -0.1710 C 0 0 0 0 0 0 2.3554 9.0777 0.4771 C 0 0 0 0 0 0 1.8318 10.3362 0.7552 C 0 0 0 0 0 0 1.4841 12.4697 1.4344 C 0 0 0 0 0 0 1.6963 13.8427 2.0142 C 0 0 0 0 0 0 2.7888 13.9384 3.1070 C 0 0 0 0 0 0 4.1304 14.2145 2.5899 N 0 0 0 0 0 0 5.0555 13.3098 2.2560 C 0 0 0 0 0 0 4.8156 12.1006 2.2344 O 0 0 0 0 0 0 6.3770 13.8507 1.8910 C 0 0 0 0 0 0 7.5359 13.2146 1.5392 C 0 0 0 0 0 0 8.4989 14.2325 1.2903 C 0 0 0 0 0 0 7.8581 15.4190 1.5078 C 0 0 0 0 0 0 6.5633 15.2046 1.8733 O 0 0 0 0 0 0 1.9198 6.8227 -0.5100 N 0 0 0 0 0 0 2.9394 6.1079 -0.0030 C 0 0 0 0 0 0 3.6615 6.4943 0.9120 O 0 0 0 0 0 0 3.0919 4.7275 -0.5696 C 0 0 0 0 0 0 2.8750 4.4700 -1.9432 C 0 0 0 0 0 0 3.0430 3.1685 -2.4535 C 0 0 0 0 0 0 3.4363 2.1200 -1.5996 C 0 0 0 0 0 0 3.6749 2.3593 -0.2266 C 0 0 0 0 0 0 3.5034 3.6712 0.2737 C 0 0 0 0 0 0 4.0949 1.2606 0.6685 N 0 3 0 0 0 0 4.2590 0.1479 0.1798 O 0 0 0 0 0 0 4.2508 1.5141 1.8585 O 0 5 0 0 0 0 -1.7193 12.1835 1.1529 H 0 0 0 0 0 0 -0.8863 13.7221 0.8475 H 0 0 0 0 0 0 -1.1791 12.6078 -0.4960 H 0 0 0 0 0 0 -1.3407 10.0769 -0.5202 H 0 0 0 0 0 0 -0.4668 7.8075 -1.0254 H 0 0 0 0 0 0 3.3712 8.8336 0.7602 H 0 0 0 0 0 0 1.8900 14.5496 1.2064 H 0 0 0 0 0 0 0.7521 14.1539 2.4628 H 0 0 0 0 0 0 2.5483 14.7848 3.7517 H 0 0 0 0 0 0 2.7789 13.0644 3.7617 H 0 0 0 0 0 0 4.4545 15.1743 2.5798 H 0 0 0 0 0 0 7.6704 12.1443 1.4749 H 0 0 0 0 0 0 9.5315 14.1129 0.9929 H 0 0 0 0 0 0 8.1622 16.4555 1.4515 H 0 0 0 0 0 0 1.3599 6.3093 -1.1734 H 0 0 0 0 0 0 2.5999 5.2629 -2.6240 H 0 0 0 0 0 0 2.8812 2.9703 -3.5042 H 0 0 0 0 0 0 3.5651 1.1252 -2.0036 H 0 0 0 0 0 0 3.6921 3.8694 1.3205 H 0 0 0 0 0 0 2.3877 11.4530 1.3760 N 0 3 0 0 0 0 3.3471 11.5496 1.7381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 51 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 51 52 1 0 0 0 M CHG 3 29 1 31 -1 51 1 M END > ZINC03859071 > 38.9245 > 6.58251e-05 > 1 > ZINC03859071-1543 $$$$ ZINC03859184 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.5213 7.7306 2.9384 C 0 0 0 0 0 0 6.1814 8.0071 2.2520 C 0 0 0 0 0 0 5.6057 6.7737 1.8617 O 0 0 0 0 0 0 4.4801 6.7621 1.1199 C 0 0 0 0 0 0 3.8859 7.7980 0.8024 O 0 0 0 0 0 0 4.0603 5.3730 0.7105 C 0 0 0 0 0 0 2.7892 5.0841 0.2872 C 0 0 0 0 0 0 2.4384 3.7379 -0.0647 N 0 0 0 0 0 0 1.2338 3.3500 -0.5985 C 0 0 0 0 0 0 0.3301 4.1363 -0.8995 O 0 0 0 0 0 0 1.1300 1.8965 -0.7570 C 0 0 0 0 0 0 0.0995 1.1766 -1.2554 C 0 0 0 0 0 0 -1.1485 1.6171 -1.9021 C 0 0 0 0 0 0 -2.3620 1.0084 -1.5177 C 0 0 0 0 0 0 -3.5772 1.3870 -2.1214 C 0 0 0 0 0 0 -3.5879 2.3771 -3.1218 C 0 0 0 0 0 0 -2.3816 2.9842 -3.5183 C 0 0 0 0 0 0 -1.1680 2.6028 -2.9138 C 0 0 0 0 0 0 2.5776 1.1666 -0.1187 S 0 0 0 0 0 0 3.3575 2.7063 0.1576 C 0 0 0 0 0 0 4.6301 2.9118 0.5617 C 0 0 0 0 0 0 5.1719 4.3119 0.7877 C 0 0 1 0 0 0 5.5437 4.3094 1.8145 H 0 0 0 0 0 0 6.3401 4.6028 -0.1560 C 0 0 0 0 0 0 6.1064 4.8818 -1.5208 C 0 0 0 0 0 0 7.1860 5.1440 -2.3860 C 0 0 0 0 0 0 8.5048 5.1249 -1.8931 C 0 0 0 0 0 0 8.7436 4.8434 -0.5343 C 0 0 0 0 0 0 7.6644 4.5824 0.3317 C 0 0 0 0 0 0 5.5138 1.7941 0.8704 C 0 0 0 0 0 0 5.9659 1.5295 1.9768 O 0 0 0 0 0 0 5.8406 1.0657 -0.1915 N 0 0 0 0 0 0 1.8056 6.0713 0.2466 N 0 0 0 0 0 0 8.2051 7.2156 2.2631 H 0 0 0 0 0 0 7.9958 8.6602 3.2522 H 0 0 0 0 0 0 7.3871 7.1064 3.8220 H 0 0 0 0 0 0 6.3338 8.6416 1.3774 H 0 0 0 0 0 0 5.5060 8.5327 2.9283 H 0 0 0 0 0 0 0.2264 0.1040 -1.2549 H 0 0 0 0 0 0 -2.3666 0.2488 -0.7494 H 0 0 0 0 0 0 -4.5012 0.9190 -1.8148 H 0 0 0 0 0 0 -4.5194 2.6709 -3.5837 H 0 0 0 0 0 0 -2.3853 3.7450 -4.2852 H 0 0 0 0 0 0 -0.2506 3.0753 -3.2319 H 0 0 0 0 0 0 5.0974 4.9035 -1.9071 H 0 0 0 0 0 0 7.0023 5.3640 -3.4277 H 0 0 0 0 0 0 9.3332 5.3279 -2.5563 H 0 0 0 0 0 0 9.7548 4.8277 -0.1545 H 0 0 0 0 0 0 7.8562 4.3648 1.3731 H 0 0 0 0 0 0 5.5177 1.3333 -1.1061 H 0 0 0 0 0 0 6.4763 0.2969 -0.0554 H 0 0 0 0 0 0 2.0599 7.0526 0.3305 H 0 0 0 0 0 0 0.9095 5.8772 -0.1979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03859184 > 22_S_21_6_24_23 > 57.9225 > 7.67489e-05 > 1 > 22_S_21_6_24_23 > 22_S_21_6_24_23 > ZINC03859184-1544 $$$$ ZINC03859185 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.1722 -9.3637 1.0701 C 0 0 0 0 0 0 -2.2355 -8.2788 1.2581 C 0 0 0 0 0 0 -1.6067 -7.0110 1.2118 O 0 0 0 0 0 0 -2.3541 -5.8891 1.2243 C 0 0 0 0 0 0 -3.5852 -5.9150 1.3292 O 0 0 0 0 0 0 -1.5330 -4.6340 1.0697 C 0 0 0 0 0 0 -2.0090 -3.3967 1.4176 C 0 0 0 0 0 0 -1.1728 -2.2395 1.2737 N 0 0 0 0 0 0 -1.5744 -0.9438 1.4892 C 0 0 0 0 0 0 -2.7327 -0.6210 1.7717 O 0 0 0 0 0 0 -0.4731 0.0153 1.3641 C 0 0 0 0 0 0 -0.5100 1.3603 1.5001 C 0 0 0 0 0 0 -1.6540 2.2714 1.6756 C 0 0 0 0 0 0 -2.8197 2.1816 0.8827 C 0 0 0 0 0 0 -3.8854 3.0829 1.0721 C 0 0 0 0 0 0 -3.7921 4.0887 2.0523 C 0 0 0 0 0 0 -2.6306 4.1919 2.8406 C 0 0 0 0 0 0 -1.5668 3.2884 2.6497 C 0 0 0 0 0 0 0.9972 -0.8687 1.0601 S 0 0 0 0 0 0 0.1686 -2.4003 0.9087 C 0 0 0 0 0 0 0.7078 -3.5832 0.5413 C 0 0 0 0 0 0 -0.1296 -4.8478 0.4760 C 0 0 2 0 0 0 0.3867 -5.5629 1.1200 H 0 0 0 0 0 0 -0.1635 -5.4059 -0.9478 C 0 0 0 0 0 0 -0.9606 -4.7919 -1.9393 C 0 0 0 0 0 0 -0.9841 -5.3070 -3.2496 C 0 0 0 0 0 0 -0.2085 -6.4356 -3.5772 C 0 0 0 0 0 0 0.5909 -7.0489 -2.5936 C 0 0 0 0 0 0 0.6139 -6.5352 -1.2829 C 0 0 0 0 0 0 2.1335 -3.7093 0.2647 C 0 0 0 0 0 0 2.9296 -4.3687 0.9205 O 0 0 0 0 0 0 2.5239 -3.0555 -0.8240 N 0 0 0 0 0 0 -3.2813 -3.2470 1.9675 N 0 0 0 0 0 0 -0.6671 -9.2508 0.1104 H 0 0 0 0 0 0 -0.4179 -9.3130 1.8555 H 0 0 0 0 0 0 -1.6211 -10.3564 1.0985 H 0 0 0 0 0 0 -2.7452 -8.4040 2.2144 H 0 0 0 0 0 0 -2.9870 -8.3521 0.4704 H 0 0 0 0 0 0 0.4341 1.8738 1.3918 H 0 0 0 0 0 0 -2.9052 1.4179 0.1240 H 0 0 0 0 0 0 -4.7752 2.9995 0.4653 H 0 0 0 0 0 0 -4.6102 4.7789 2.1993 H 0 0 0 0 0 0 -2.5558 4.9627 3.5937 H 0 0 0 0 0 0 -0.6813 3.3761 3.2624 H 0 0 0 0 0 0 -1.5630 -3.9284 -1.6960 H 0 0 0 0 0 0 -1.6006 -4.8385 -4.0031 H 0 0 0 0 0 0 -0.2278 -6.8320 -4.5821 H 0 0 0 0 0 0 1.1872 -7.9145 -2.8434 H 0 0 0 0 0 0 1.2319 -7.0104 -0.5340 H 0 0 0 0 0 0 1.8483 -2.5734 -1.3927 H 0 0 0 0 0 0 3.4914 -3.1278 -1.0930 H 0 0 0 0 0 0 -3.6742 -2.3150 2.0919 H 0 0 0 0 0 0 -3.9498 -4.0127 1.9300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03859185 > 22_R_21_6_24_23 > 57.9229 > 5.52512e-05 > 1 > 22_R_21_6_24_23 > 22_R_21_6_24_23 > ZINC03859185-1545 $$$$ ZINC03859255 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.7485 3.5076 -0.5966 C 0 0 0 0 0 0 5.0615 2.0933 -0.1354 C 0 0 0 0 0 0 4.3061 1.3725 0.7309 C 0 0 0 0 0 0 3.0741 1.8233 1.3670 C 0 0 0 0 0 0 2.5887 2.9518 1.3220 O 0 0 0 0 0 0 2.5304 0.8198 2.0702 N 0 0 0 0 0 0 1.3212 0.8265 2.8081 C 0 0 0 0 0 0 0.1425 1.4065 2.2876 C 0 0 0 0 0 0 -1.0694 1.3024 2.9961 C 0 0 0 0 0 0 -1.1113 0.6123 4.2221 C 0 0 0 0 0 0 0.0609 0.0363 4.7477 C 0 0 0 0 0 0 1.2825 0.1404 4.0438 C 0 0 0 0 0 0 2.5004 -0.3451 4.5895 N 0 0 0 0 0 0 2.6929 -1.4846 5.2682 C 0 0 0 0 0 0 1.8300 -2.3426 5.4290 O 0 0 0 0 0 0 4.0961 -1.7157 5.8113 C 0 0 0 0 0 0 6.2118 1.5802 -0.7250 N 0 0 0 0 0 0 6.5523 0.2353 -0.6107 N 0 0 0 0 0 0 6.5886 -0.5668 -1.6808 C 0 0 0 0 0 0 6.6026 -0.1268 -2.8288 O 0 0 0 0 0 0 6.5753 -2.0815 -1.4325 C 0 0 0 0 0 0 5.9625 -2.4643 -0.0796 C 0 0 0 0 0 0 6.8276 -2.9291 0.9361 C 0 0 0 0 0 0 6.3247 -3.2998 2.1960 C 0 0 0 0 0 0 4.9469 -3.2105 2.4572 C 0 0 0 0 0 0 4.0679 -2.7442 1.4610 C 0 0 0 0 0 0 4.5660 -2.3700 0.1830 C 0 0 0 0 0 0 3.6481 -1.9058 -0.7907 C 0 0 0 0 0 0 2.2746 -1.8077 -0.4969 C 0 0 0 0 0 0 1.7937 -2.1857 0.7689 C 0 0 0 0 0 0 2.6891 -2.6572 1.7448 C 0 0 0 0 0 0 4.7366 4.1911 0.2534 H 0 0 0 0 0 0 5.4792 3.8841 -1.3132 H 0 0 0 0 0 0 3.7681 3.5442 -1.0735 H 0 0 0 0 0 0 4.6311 0.3736 0.9742 H 0 0 0 0 0 0 3.0254 -0.0584 2.0672 H 0 0 0 0 0 0 0.1577 1.9227 1.3380 H 0 0 0 0 0 0 -1.9681 1.7473 2.5938 H 0 0 0 0 0 0 -2.0416 0.5304 4.7655 H 0 0 0 0 0 0 0.0158 -0.4744 5.6991 H 0 0 0 0 0 0 3.3067 0.2372 4.4297 H 0 0 0 0 0 0 4.2092 -2.7495 6.1393 H 0 0 0 0 0 0 4.8494 -1.5160 5.0494 H 0 0 0 0 0 0 4.2802 -1.0664 6.6671 H 0 0 0 0 0 0 6.5906 2.0493 -1.5413 H 0 0 0 0 0 0 6.5382 -0.1465 0.3238 H 0 0 0 0 0 0 6.0260 -2.5740 -2.2354 H 0 0 0 0 0 0 7.6002 -2.4461 -1.5030 H 0 0 0 0 0 0 7.8895 -3.0149 0.7518 H 0 0 0 0 0 0 6.9958 -3.6657 2.9601 H 0 0 0 0 0 0 4.5654 -3.5130 3.4223 H 0 0 0 0 0 0 3.9729 -1.6116 -1.7775 H 0 0 0 0 0 0 1.5872 -1.4472 -1.2491 H 0 0 0 0 0 0 0.7380 -2.1168 0.9927 H 0 0 0 0 0 0 2.3050 -2.9555 2.7109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03859255 > -8.54032 > 0.000114096 > 1 > ZINC03859255-1546 $$$$ ZINC03859298 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 13.6937 -0.3740 3.4709 C 0 0 0 0 0 0 14.1104 -0.2673 2.1295 C 0 0 0 0 0 0 13.2276 -0.6146 1.0879 C 0 0 0 0 0 0 11.9252 -1.0645 1.3822 C 0 0 0 0 0 0 11.5132 -1.1782 2.7277 C 0 0 0 0 0 0 12.3952 -0.8309 3.7699 C 0 0 0 0 0 0 11.0841 -1.4025 0.3532 O 0 0 0 0 0 0 9.8824 -0.7475 0.2730 C 0 0 0 0 0 0 8.6885 -1.4922 0.2851 C 0 0 0 0 0 0 7.4422 -0.8421 0.1986 C 0 0 0 0 0 0 7.3774 0.5684 0.0861 C 0 0 0 0 0 0 8.5789 1.3094 0.0767 C 0 0 0 0 0 0 9.8236 0.6570 0.1632 C 0 0 0 0 0 0 6.1624 1.3041 0.0113 N 0 0 0 0 0 0 4.9186 0.8800 -0.2695 C 0 0 0 0 0 0 4.6155 -0.2819 -0.5347 O 0 0 0 0 0 0 3.8425 1.9636 -0.2608 C 0 0 0 0 0 0 2.4478 1.4317 -0.6518 C 0 0 0 0 0 0 1.3796 2.5237 -0.6929 C 0 0 0 0 0 0 1.6784 3.6765 -0.3869 O 0 0 0 0 0 0 0.1588 2.1087 -1.0746 N 0 0 0 0 0 0 -1.0442 2.8448 -1.2225 C 0 0 0 0 0 0 -2.1647 2.0756 -1.6414 C 0 0 0 0 0 0 -3.4228 2.6888 -1.8268 C 0 0 0 0 0 0 -3.4714 4.0628 -1.5736 C 0 0 0 0 0 0 -2.3475 4.7508 -1.1699 C 0 0 0 0 0 0 -1.1479 4.1791 -0.9908 N 0 0 0 0 0 0 -2.7599 6.0736 -1.0144 N 0 0 0 0 0 0 -2.1475 6.8162 -0.7233 H 0 0 0 0 0 0 -4.0625 6.1987 -1.3046 C 0 0 0 0 0 0 -4.7215 7.2294 -1.2649 O 0 0 0 0 0 0 -4.5181 4.9852 -1.6484 N 0 0 0 0 0 0 -5.4661 4.7752 -1.9176 H 0 0 0 0 0 0 14.3709 -0.1089 4.2702 H 0 0 0 0 0 0 15.1074 0.0785 1.8986 H 0 0 0 0 0 0 13.5469 -0.5362 0.0590 H 0 0 0 0 0 0 10.5187 -1.5310 2.9589 H 0 0 0 0 0 0 12.0752 -0.9171 4.7981 H 0 0 0 0 0 0 8.7291 -2.5684 0.3657 H 0 0 0 0 0 0 6.5513 -1.4506 0.2269 H 0 0 0 0 0 0 8.5606 2.3863 -0.0033 H 0 0 0 0 0 0 10.7367 1.2338 0.1488 H 0 0 0 0 0 0 6.2495 2.2980 0.1512 H 0 0 0 0 0 0 4.1417 2.7548 -0.9499 H 0 0 0 0 0 0 3.8028 2.4071 0.7352 H 0 0 0 0 0 0 2.1354 0.6639 0.0574 H 0 0 0 0 0 0 2.4977 0.9583 -1.6336 H 0 0 0 0 0 0 0.0915 1.1285 -1.2865 H 0 0 0 0 0 0 -2.0742 1.0152 -1.8239 H 0 0 0 0 0 0 -4.2915 2.1310 -2.1440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M END > ZINC03859298 > -48.6578 > 0.000149713 > 1 > ZINC03859298-1547 $$$$ ZINC03859398 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 8.1984 5.5678 0.2535 C 0 0 0 0 0 0 7.3497 6.7593 0.3458 N 0 0 0 0 0 0 5.9479 6.6101 0.2374 C 0 0 0 0 0 0 5.1696 7.7111 0.3202 C 0 0 0 0 0 0 5.7249 9.0506 0.5035 C 0 0 0 0 0 0 4.9929 10.0429 0.5202 O 0 0 0 0 0 0 7.0834 9.0937 0.6393 N 0 0 0 0 0 0 7.9080 7.9878 0.5858 C 0 0 0 0 0 0 9.1288 8.0865 0.7458 O 0 0 0 0 0 0 7.6795 10.3972 1.0046 C 0 0 0 0 0 0 7.5763 10.6910 2.4948 C 0 0 0 0 0 0 6.5244 11.4889 2.9929 C 0 0 0 0 0 0 6.4178 11.7384 4.3747 C 0 0 0 0 0 0 7.3627 11.1918 5.2644 C 0 0 0 0 0 0 8.4138 10.3950 4.7712 C 0 0 0 0 0 0 8.5200 10.1443 3.3895 C 0 0 0 0 0 0 3.8414 7.2924 0.2163 N 0 0 0 0 0 0 3.9410 5.9497 0.0706 C 0 0 0 0 0 0 5.1812 5.4651 0.0648 N 0 0 0 0 0 0 2.8141 5.1614 -0.0468 N 0 0 0 0 0 0 2.6086 3.7349 -0.1486 C 0 0 0 0 0 0 1.3304 3.3665 0.6131 C 0 0 2 0 0 0 1.4514 3.5687 1.6795 H 0 0 0 0 0 0 0.8839 1.9115 0.4099 C 0 0 0 0 0 0 -0.4410 1.7838 0.9082 O 0 0 0 0 0 0 0.2680 4.1569 0.1231 O 0 0 0 0 0 0 2.6182 8.0899 0.2730 C 0 0 0 0 0 0 2.0166 8.0776 1.6692 C 0 0 0 0 0 0 0.9010 7.2611 1.9564 C 0 0 0 0 0 0 0.3535 7.2394 3.2536 C 0 0 0 0 0 0 0.9149 8.0363 4.2696 C 0 0 0 0 0 0 2.0230 8.8574 3.9867 C 0 0 0 0 0 0 2.5713 8.8794 2.6899 C 0 0 0 0 0 0 9.0141 5.7253 -0.4538 H 0 0 0 0 0 0 8.6332 5.3395 1.2272 H 0 0 0 0 0 0 7.6479 4.6880 -0.0798 H 0 0 0 0 0 0 8.7272 10.4702 0.7075 H 0 0 0 0 0 0 7.2031 11.2066 0.4478 H 0 0 0 0 0 0 5.7908 11.9066 2.3176 H 0 0 0 0 0 0 5.6099 12.3486 4.7515 H 0 0 0 0 0 0 7.2813 11.3836 6.3245 H 0 0 0 0 0 0 9.1396 9.9749 5.4524 H 0 0 0 0 0 0 9.3290 9.5300 3.0190 H 0 0 0 0 0 0 1.9134 5.6179 0.0394 H 0 0 0 0 0 0 3.4711 3.2066 0.2603 H 0 0 0 0 0 0 2.5287 3.4652 -1.2022 H 0 0 0 0 0 0 1.5560 1.2265 0.9295 H 0 0 0 0 0 0 0.8967 1.6439 -0.6484 H 0 0 0 0 0 0 -0.7069 0.8774 0.8370 H 0 0 0 0 0 0 -0.4993 3.6369 0.3552 H 0 0 0 0 0 0 2.8090 9.1126 -0.0460 H 0 0 0 0 0 0 1.9034 7.6911 -0.4477 H 0 0 0 0 0 0 0.4558 6.6447 1.1887 H 0 0 0 0 0 0 -0.4981 6.6100 3.4683 H 0 0 0 0 0 0 0.4948 8.0192 5.2648 H 0 0 0 0 0 0 2.4544 9.4715 4.7641 H 0 0 0 0 0 0 3.4199 9.5158 2.4866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03859398 > 22_R_26_24_21_23 > -27.1599 > 9.69868e-05 > 1 > 22_R_26_24_21_23 > 22_R_26_24_21_23 > ZINC03859398-1548 $$$$ ZINC03859398 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.0881 5.4787 0.5083 C 0 0 0 0 0 0 7.2031 6.6505 0.5148 N 0 0 0 0 0 0 5.8020 6.4852 0.4381 C 0 0 0 0 0 0 4.9783 7.5474 0.4297 C 0 0 0 0 0 0 5.5439 8.9270 0.4673 C 0 0 0 0 0 0 4.8017 9.9002 0.3420 O 0 0 0 0 0 0 6.8965 8.9939 0.6381 N 0 0 0 0 0 0 7.7363 7.9024 0.6770 C 0 0 0 0 0 0 8.9483 8.0198 0.8498 O 0 0 0 0 0 0 7.4624 10.3196 0.9687 C 0 0 0 0 0 0 7.3865 10.6065 2.4607 C 0 0 0 0 0 0 6.2343 11.2068 3.0131 C 0 0 0 0 0 0 6.1510 11.4351 4.3999 C 0 0 0 0 0 0 7.2195 11.0682 5.2399 C 0 0 0 0 0 0 8.3725 10.4738 4.6925 C 0 0 0 0 0 0 8.4560 10.2422 3.3060 C 0 0 0 0 0 0 3.6832 7.0914 0.4164 N 0 0 0 0 0 0 3.7374 5.7438 0.3819 C 0 0 0 0 0 0 2.6921 4.9230 0.3672 N 0 0 0 0 0 0 2.6325 3.5030 0.0673 C 0 0 0 0 0 0 1.1668 3.0568 0.2070 C 0 0 2 0 0 0 0.8724 3.0391 1.2589 H 0 0 0 0 0 0 0.8326 1.7040 -0.4422 C 0 0 0 0 0 0 -0.5813 1.5911 -0.4702 O 0 0 0 0 0 0 0.3662 4.0125 -0.4565 O 0 0 0 0 0 0 2.4375 7.8779 0.5005 C 0 0 0 0 0 0 2.1835 8.2894 1.9398 C 0 0 0 0 0 0 1.8044 7.3236 2.8973 C 0 0 0 0 0 0 1.5951 7.6992 4.2384 C 0 0 0 0 0 0 1.7618 9.0416 4.6287 C 0 0 0 0 0 0 2.1302 10.0100 3.6758 C 0 0 0 0 0 0 2.3363 9.6359 2.3342 C 0 0 0 0 0 0 8.9134 5.6174 -0.1940 H 0 0 0 0 0 0 8.5232 5.3254 1.4979 H 0 0 0 0 0 0 7.5794 4.5596 0.2200 H 0 0 0 0 0 0 8.4998 10.4144 0.6408 H 0 0 0 0 0 0 6.9525 11.1210 0.4295 H 0 0 0 0 0 0 5.4074 11.5001 2.3812 H 0 0 0 0 0 0 5.2695 11.8983 4.8203 H 0 0 0 0 0 0 7.1582 11.2508 6.3036 H 0 0 0 0 0 0 9.1958 10.2014 5.3377 H 0 0 0 0 0 0 9.3488 9.7880 2.8985 H 0 0 0 0 0 0 1.7398 5.2835 0.2633 H 0 0 0 0 0 0 3.2720 2.9270 0.7376 H 0 0 0 0 0 0 2.9792 3.3388 -0.9545 H 0 0 0 0 0 0 1.2695 0.8795 0.1238 H 0 0 0 0 0 0 1.2178 1.6479 -1.4621 H 0 0 0 0 0 0 -0.8227 0.7429 -0.8198 H 0 0 0 0 0 0 -0.4492 3.5360 -0.6145 H 0 0 0 0 0 0 2.5211 8.7490 -0.1508 H 0 0 0 0 0 0 1.5969 7.2923 0.1248 H 0 0 0 0 0 0 1.6650 6.2913 2.6120 H 0 0 0 0 0 0 1.2991 6.9604 4.9697 H 0 0 0 0 0 0 1.5961 9.3312 5.6569 H 0 0 0 0 0 0 2.2469 11.0425 3.9737 H 0 0 0 0 0 0 2.6099 10.3937 1.6136 H 0 0 0 0 0 0 5.0252 5.3575 0.3987 N 0 3 0 0 0 0 5.3361 4.3964 0.4121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 57 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 57 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03859398 > 21_R_25_23_20_22 > -6.20184 > 7.00497e-05 > 1 > 21_R_25_23_20_22 > 21_R_25_23_20_22 > ZINC03859398-1549 $$$$ ZINC03859679 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.1769 9.6651 1.7454 C 0 0 0 0 0 0 4.8029 8.5867 0.7367 C 0 0 0 0 0 0 3.7330 7.7849 0.9471 C 0 0 0 0 0 0 3.2990 6.7279 0.0370 C 0 0 0 0 0 0 3.8527 6.4314 -1.0219 O 0 0 0 0 0 0 2.1922 6.1219 0.5025 N 0 0 0 0 0 0 1.4483 5.0462 -0.0580 C 0 0 0 0 0 0 1.9779 4.1341 -1.0030 C 0 0 0 0 0 0 1.1863 3.0798 -1.4974 C 0 0 0 0 0 0 -0.1391 2.9167 -1.0498 C 0 0 0 0 0 0 -0.9341 1.8620 -1.5435 C 0 0 0 0 0 0 -2.2580 1.7035 -1.0893 C 0 0 0 0 0 0 -2.7902 2.5982 -0.1407 C 0 0 0 0 0 0 -1.9998 3.6534 0.3556 C 0 0 0 0 0 0 -0.6734 3.8169 -0.0962 C 0 0 0 0 0 0 0.1228 4.8713 0.3962 C 0 0 0 0 0 0 5.6258 8.5100 -0.3812 N 0 0 0 0 0 0 6.7950 9.2496 -0.5148 N 0 0 0 0 0 0 7.7128 8.9533 -1.4428 C 0 0 0 0 0 0 7.5560 8.0435 -2.2572 O 0 0 0 0 0 0 8.9821 9.8125 -1.4791 C 0 0 0 0 0 0 9.5195 10.0880 -0.0986 C 0 0 0 0 0 0 10.5392 9.4262 0.5438 C 0 0 0 0 0 0 10.8357 10.0619 2.1399 S 0 0 0 0 0 0 9.5512 11.2245 1.8638 C 0 0 0 0 0 0 8.9707 11.1227 0.6723 N 0 0 0 0 0 0 9.1838 12.1547 2.8070 N 0 0 0 0 0 0 6.1127 9.4129 2.2464 H 0 0 0 0 0 0 5.2918 10.6354 1.2605 H 0 0 0 0 0 0 4.4107 9.7785 2.5128 H 0 0 0 0 0 0 3.1690 7.9435 1.8542 H 0 0 0 0 0 0 1.8094 6.5186 1.3437 H 0 0 0 0 0 0 2.9934 4.2167 -1.3604 H 0 0 0 0 0 0 1.6066 2.3967 -2.2208 H 0 0 0 0 0 0 -0.5331 1.1717 -2.2713 H 0 0 0 0 0 0 -2.8652 0.8948 -1.4697 H 0 0 0 0 0 0 -3.8060 2.4753 0.2062 H 0 0 0 0 0 0 -2.4179 4.3345 1.0822 H 0 0 0 0 0 0 -0.2956 5.5520 1.1226 H 0 0 0 0 0 0 5.4688 7.7836 -1.0836 H 0 0 0 0 0 0 6.9450 9.9823 0.1683 H 0 0 0 0 0 0 9.7305 9.3038 -2.0871 H 0 0 0 0 0 0 8.7497 10.7441 -1.9951 H 0 0 0 0 0 0 11.1278 8.5969 0.1805 H 0 0 0 0 0 0 9.8141 12.3376 3.5725 H 0 0 0 0 0 0 8.6249 12.9351 2.4988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03859679 > -3.82494 > 5.60863e-05 > 1 > ZINC03859679-1550 $$$$ ZINC03859813 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.7283 -5.5577 -0.3190 C 0 0 0 0 0 0 2.1764 -5.6134 -0.1146 N 0 0 0 0 0 0 2.9511 -4.4334 -0.2739 C 0 0 0 0 0 0 4.2899 -4.5040 -0.0779 C 0 0 0 0 0 0 4.9637 -5.7509 0.2807 C 0 0 0 0 0 0 6.1797 -5.8416 0.4308 O 0 0 0 0 0 0 4.1239 -6.7941 0.4152 N 0 0 0 0 0 0 4.5359 -7.6758 0.6687 H 0 0 0 0 0 0 2.7761 -6.7926 0.2413 C 0 0 0 0 0 0 2.1440 -7.8345 0.4029 O 0 0 0 0 0 0 4.8121 -3.2272 -0.2700 N 0 0 0 0 0 0 3.7273 -2.4804 -0.5876 C 0 0 0 0 0 0 2.5651 -3.1401 -0.6068 N 0 0 0 0 0 0 3.8412 -1.1216 -0.8469 N 0 0 0 0 0 0 2.6794 -0.3644 -0.6697 N 0 0 0 0 0 0 2.6868 0.9721 -0.2946 C 0 0 0 0 0 0 3.8328 1.6645 -0.1475 C 0 0 0 0 0 0 1.4336 1.6679 -0.0449 C 0 0 0 0 0 0 0.2111 1.1096 -0.1575 C 0 0 0 0 0 0 -1.0839 1.7720 0.0859 C 0 0 0 0 0 0 -1.1911 3.1297 0.4705 C 0 0 0 0 0 0 -2.4535 3.7145 0.6926 C 0 0 0 0 0 0 -3.6242 2.9503 0.5336 C 0 0 0 0 0 0 -3.5298 1.5995 0.1519 C 0 0 0 0 0 0 -2.2670 1.0166 -0.0698 C 0 0 0 0 0 0 6.1985 -2.7969 -0.1314 C 0 0 0 0 0 0 6.5508 -2.5224 1.3231 C 0 0 0 0 0 0 5.9000 -1.4930 2.0400 C 0 0 0 0 0 0 6.2318 -1.2482 3.3869 C 0 0 0 0 0 0 7.2145 -2.0279 4.0252 C 0 0 0 0 0 0 7.8653 -3.0546 3.3159 C 0 0 0 0 0 0 7.5350 -3.3011 1.9690 C 0 0 0 0 0 0 7.6186 -1.7270 5.6744 Cl 0 0 0 0 0 0 0.4166 -6.2964 -1.0588 H 0 0 0 0 0 0 0.2063 -5.7722 0.6142 H 0 0 0 0 0 0 0.3943 -4.5813 -0.6701 H 0 0 0 0 0 0 4.7305 -0.6613 -0.7329 H 0 0 0 0 0 0 1.8140 -0.8963 -0.6630 H 0 0 0 0 0 0 4.8063 1.2324 -0.3136 H 0 0 0 0 0 0 3.8182 2.7043 0.1472 H 0 0 0 0 0 0 1.4987 2.7032 0.2516 H 0 0 0 0 0 0 0.1398 0.0747 -0.4554 H 0 0 0 0 0 0 -0.3149 3.7449 0.6012 H 0 0 0 0 0 0 -2.5225 4.7520 0.9856 H 0 0 0 0 0 0 -4.5922 3.3992 0.7041 H 0 0 0 0 0 0 -4.4260 1.0089 0.0288 H 0 0 0 0 0 0 -2.2131 -0.0222 -0.3621 H 0 0 0 0 0 0 6.8540 -3.5586 -0.5543 H 0 0 0 0 0 0 6.3699 -1.8979 -0.7230 H 0 0 0 0 0 0 5.1356 -0.8892 1.5735 H 0 0 0 0 0 0 5.7300 -0.4639 3.9346 H 0 0 0 0 0 0 8.6162 -3.6554 3.8079 H 0 0 0 0 0 0 8.0355 -4.0994 1.4385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03859813 > -38.725 > 9.27523e-05 > 1 > ZINC03859813-1551 $$$$ ZINC03860003 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.9076 3.9612 3.9528 C 0 0 0 0 0 0 -5.7836 3.0103 3.1633 C 0 0 0 0 0 0 -6.6192 3.5052 2.1391 C 0 0 0 0 0 0 -7.4350 2.6213 1.4049 C 0 0 0 0 0 0 -7.4125 1.2439 1.7000 C 0 0 0 0 0 0 -6.5860 0.7441 2.7265 C 0 0 0 0 0 0 -5.7703 1.6301 3.4581 C 0 0 0 0 0 0 -8.4227 0.1179 0.7351 S 0 0 0 0 0 0 -9.6421 0.8202 0.3063 O 0 0 0 0 0 0 -8.4931 -1.1877 1.4119 O 0 0 0 0 0 0 -7.4405 -0.0550 -0.6325 O 0 0 0 0 0 0 -6.1891 -0.5794 -0.4527 C 0 0 0 0 0 0 -6.0068 -1.9704 -0.3222 C 0 0 0 0 0 0 -4.7157 -2.5015 -0.1398 C 0 0 0 0 0 0 -3.5881 -1.6547 -0.0936 C 0 0 0 0 0 0 -3.7771 -0.2611 -0.2404 C 0 0 0 0 0 0 -5.0666 0.2720 -0.4258 C 0 0 0 0 0 0 -2.2558 -2.2649 0.0770 C 0 0 0 0 0 0 -1.0814 -1.8722 -0.4745 C 0 0 0 0 0 0 0.1573 -2.5850 -0.1659 C 0 0 0 0 0 0 1.0333 -2.8569 -0.9769 O 0 0 0 0 0 0 0.2874 -2.9251 1.1106 N 0 0 0 0 0 0 -1.0237 -0.8370 -1.4119 N 0 0 0 0 0 0 -0.1704 0.1998 -1.3870 C 0 0 0 0 0 0 0.5799 0.4533 -0.4447 O 0 0 0 0 0 0 -0.3007 1.1455 -2.5459 C 0 0 0 0 0 0 -0.5720 0.6683 -3.8504 C 0 0 0 0 0 0 -0.6855 1.5688 -4.9281 C 0 0 0 0 0 0 -0.5195 2.9503 -4.7135 C 0 0 0 0 0 0 -0.2308 3.4313 -3.4223 C 0 0 0 0 0 0 -0.1167 2.5313 -2.3445 C 0 0 0 0 0 0 -5.4369 4.3128 4.8388 H 0 0 0 0 0 0 -3.9890 3.4693 4.2742 H 0 0 0 0 0 0 -4.6306 4.8281 3.3520 H 0 0 0 0 0 0 -6.6388 4.5623 1.9135 H 0 0 0 0 0 0 -8.0782 2.9885 0.6174 H 0 0 0 0 0 0 -6.5780 -0.3156 2.9401 H 0 0 0 0 0 0 -5.1358 1.2460 4.2445 H 0 0 0 0 0 0 -6.8608 -2.6327 -0.3526 H 0 0 0 0 0 0 -4.5968 -3.5711 -0.0410 H 0 0 0 0 0 0 -2.9398 0.4190 -0.1892 H 0 0 0 0 0 0 -5.1929 1.3400 -0.5321 H 0 0 0 0 0 0 -2.2500 -3.1168 0.7432 H 0 0 0 0 0 0 -0.3874 -2.6105 1.7863 H 0 0 0 0 0 0 1.1450 -3.3774 1.3824 H 0 0 0 0 0 0 -1.7059 -0.8541 -2.1506 H 0 0 0 0 0 0 -0.6785 -0.3906 -4.0391 H 0 0 0 0 0 0 -0.8908 1.1991 -5.9226 H 0 0 0 0 0 0 -0.6021 3.6401 -5.5411 H 0 0 0 0 0 0 -0.0904 4.4901 -3.2583 H 0 0 0 0 0 0 0.1145 2.9047 -1.3563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03860003 > -10.7017 > 9.60761e-05 > 1 > ZINC03860003-1552 $$$$ ZINC03860049 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.1159 -6.9342 2.0016 C 0 0 0 0 0 0 -1.9517 -5.9796 1.2917 N 0 0 0 0 0 0 -1.6789 -4.6343 1.0674 C 0 0 0 0 0 0 -0.6031 -3.7915 1.3993 C 0 0 0 0 0 0 -0.6453 -2.4373 1.0138 C 0 0 0 0 0 0 -1.7567 -1.9231 0.3068 C 0 0 0 0 0 0 -2.8294 -2.7893 -0.0271 C 0 0 0 0 0 0 -2.8079 -4.1491 0.3481 C 0 0 0 0 0 0 -3.7322 -5.1537 0.1336 N 0 0 0 0 0 0 -3.1536 -6.2068 0.7078 C 0 0 0 0 0 0 -3.8134 -7.5504 0.7421 C 0 0 0 0 0 0 -4.7785 -7.6904 1.9323 C 0 0 0 0 0 0 -5.3773 -9.0208 2.0073 N 0 0 0 0 0 0 -4.7369 -10.1129 2.4412 C 0 0 0 0 0 0 -3.5694 -10.0923 2.8267 O 0 0 0 0 0 0 -5.5595 -11.3673 2.4978 C 0 0 0 0 0 0 -6.5583 -11.6319 1.5305 C 0 0 0 0 0 0 -7.3110 -12.8216 1.5919 C 0 0 0 0 0 0 -7.0662 -13.7594 2.6130 C 0 0 0 0 0 0 -6.0630 -13.5115 3.5690 C 0 0 0 0 0 0 -5.3098 -12.3225 3.5075 C 0 0 0 0 0 0 -1.7091 -0.5478 -0.0547 N 0 0 0 0 0 0 -2.6815 0.2604 -0.5137 C 0 0 0 0 0 0 -3.8690 -0.0426 -0.6103 O 0 0 0 0 0 0 -2.2324 1.6620 -0.8191 C 0 0 0 0 0 0 -0.9669 1.9167 -1.3968 C 0 0 0 0 0 0 -0.5718 3.2373 -1.6920 C 0 0 0 0 0 0 -1.4335 4.3271 -1.4264 C 0 0 0 0 0 0 -2.7041 4.0655 -0.8640 C 0 0 0 0 0 0 -3.1012 2.7459 -0.5689 C 0 0 0 0 0 0 -1.0163 5.7105 -1.7362 N 0 3 0 0 0 0 -1.8009 6.6216 -1.4920 O 0 0 0 0 0 0 0.0982 5.8838 -2.2198 O 0 5 0 0 0 0 -1.7166 -7.5113 2.7060 H 0 0 0 0 0 0 -0.6494 -7.6158 1.2897 H 0 0 0 0 0 0 -0.3350 -6.4180 2.5595 H 0 0 0 0 0 0 0.2431 -4.1808 1.9432 H 0 0 0 0 0 0 0.1860 -1.7970 1.2759 H 0 0 0 0 0 0 -3.6931 -2.4428 -0.5735 H 0 0 0 0 0 0 -4.3561 -7.6891 -0.1935 H 0 0 0 0 0 0 -3.0496 -8.3278 0.7636 H 0 0 0 0 0 0 -4.2534 -7.4766 2.8654 H 0 0 0 0 0 0 -5.5729 -6.9477 1.8499 H 0 0 0 0 0 0 -6.3520 -9.1212 1.7709 H 0 0 0 0 0 0 -6.7473 -10.9346 0.7274 H 0 0 0 0 0 0 -8.0727 -13.0193 0.8512 H 0 0 0 0 0 0 -7.6416 -14.6729 2.6585 H 0 0 0 0 0 0 -5.8670 -14.2345 4.3478 H 0 0 0 0 0 0 -4.5352 -12.1399 4.2398 H 0 0 0 0 0 0 -0.8234 -0.0873 0.0729 H 0 0 0 0 0 0 -0.2954 1.1040 -1.6350 H 0 0 0 0 0 0 0.3984 3.4146 -2.1343 H 0 0 0 0 0 0 -3.3838 4.8808 -0.6604 H 0 0 0 0 0 0 -4.0806 2.5624 -0.1474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03860049 > 26.601 > 9.36934e-05 > 1 > ZINC03860049-1553 $$$$ ZINC03860049 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.6628 -7.5570 -0.8085 C 0 0 0 0 0 0 -0.4417 -6.9177 -0.0800 N 0 0 0 0 0 0 -0.6197 -5.5397 -0.2217 C 0 0 0 0 0 0 0.0761 -4.5747 -0.9418 C 0 0 0 0 0 0 -0.4028 -3.2484 -0.8606 C 0 0 0 0 0 0 -1.5407 -2.9082 -0.0892 C 0 0 0 0 0 0 -2.2256 -3.9115 0.6497 C 0 0 0 0 0 0 -1.7443 -5.2136 0.5583 C 0 0 0 0 0 0 -1.3866 -7.4427 0.7564 C 0 0 0 0 0 0 -1.5346 -8.8917 1.1400 C 0 0 0 0 0 0 -2.2762 -9.1566 2.4736 C 0 0 0 0 0 0 -3.7283 -9.2931 2.3370 N 0 0 0 0 0 0 -4.6221 -8.3037 2.4409 C 0 0 0 0 0 0 -4.2836 -7.1273 2.5846 O 0 0 0 0 0 0 -6.0638 -8.7125 2.4155 C 0 0 0 0 0 0 -6.5030 -9.7951 1.6165 C 0 0 0 0 0 0 -7.8653 -10.1542 1.5930 C 0 0 0 0 0 0 -8.7989 -9.4307 2.3588 C 0 0 0 0 0 0 -8.3723 -8.3431 3.1437 C 0 0 0 0 0 0 -7.0107 -7.9826 3.1675 C 0 0 0 0 0 0 -1.9320 -1.5374 -0.0745 N 0 0 0 0 0 0 -3.1204 -1.0061 0.2615 C 0 0 0 0 0 0 -4.1093 -1.6701 0.5610 O 0 0 0 0 0 0 -3.2013 0.4892 0.1527 C 0 0 0 0 0 0 -2.1073 1.3116 0.5099 C 0 0 0 0 0 0 -2.2116 2.7145 0.4157 C 0 0 0 0 0 0 -3.4090 3.3245 -0.0259 C 0 0 0 0 0 0 -4.5047 2.4979 -0.3650 C 0 0 0 0 0 0 -4.4037 1.0953 -0.2710 C 0 0 0 0 0 0 -3.5137 4.7954 -0.1250 N 0 3 0 0 0 0 -4.5759 5.2752 -0.5061 O 0 0 0 0 0 0 -2.5291 5.4637 0.1730 O 0 5 0 0 0 0 1.6155 -7.2018 -0.4124 H 0 0 0 0 0 0 0.6124 -8.6401 -0.6943 H 0 0 0 0 0 0 0.5909 -7.3182 -1.8708 H 0 0 0 0 0 0 0.9400 -4.8270 -1.5403 H 0 0 0 0 0 0 0.1213 -2.4851 -1.4223 H 0 0 0 0 0 0 -3.0943 -3.6903 1.2564 H 0 0 0 0 0 0 -2.0040 -9.4351 0.3190 H 0 0 0 0 0 0 -0.5297 -9.3049 1.2342 H 0 0 0 0 0 0 -1.9321 -10.1143 2.8664 H 0 0 0 0 0 0 -2.0077 -8.4200 3.2339 H 0 0 0 0 0 0 -4.1126 -10.2272 2.2896 H 0 0 0 0 0 0 -5.8094 -10.3545 1.0061 H 0 0 0 0 0 0 -8.1992 -10.9824 0.9836 H 0 0 0 0 0 0 -9.8442 -9.7059 2.3399 H 0 0 0 0 0 0 -9.0910 -7.7840 3.7263 H 0 0 0 0 0 0 -6.6945 -7.1429 3.7709 H 0 0 0 0 0 0 -1.2678 -0.8563 -0.4093 H 0 0 0 0 0 0 -1.1854 0.8852 0.8780 H 0 0 0 0 0 0 -1.3683 3.3316 0.6941 H 0 0 0 0 0 0 -5.4336 2.9424 -0.6952 H 0 0 0 0 0 0 -5.2587 0.4830 -0.5255 H 0 0 0 0 0 0 -2.1835 -6.4047 1.1327 N 0 3 0 0 0 0 -3.0048 -6.5336 1.7408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 54 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 54 55 1 0 0 0 M CHG 3 30 1 32 -1 54 1 M END > ZINC03860049 > 43.517 > 6.44056e-05 > 1 > ZINC03860049-1554 $$$$ ZINC03861792 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.2111 11.3715 -0.9689 C 0 0 0 0 0 0 -2.4627 10.8330 0.0948 C 0 0 0 0 0 0 -2.5974 9.4721 0.4325 C 0 0 0 0 0 0 -3.4725 8.6377 -0.2969 C 0 0 0 0 0 0 -4.2306 9.1887 -1.3571 C 0 0 0 0 0 0 -4.0964 10.5506 -1.6928 C 0 0 0 0 0 0 -3.6192 7.1979 0.0904 C 0 0 0 0 0 0 -3.6037 6.8682 1.2798 O 0 0 0 0 0 0 -3.7709 6.3467 -0.9340 N 0 0 0 0 0 0 -3.6691 4.8782 -0.9767 C 0 0 2 0 0 0 -4.4003 4.5749 -1.7272 H 0 0 0 0 0 0 -4.0343 4.1399 0.3383 C 0 0 0 0 0 0 -5.4372 4.4460 0.9097 C 0 0 0 0 0 0 -5.4576 4.3807 2.4476 C 0 0 0 0 0 0 -6.6038 5.1118 3.0184 N 0 0 0 0 0 0 -6.6230 6.4071 3.3727 C 0 0 0 0 0 0 -5.5897 7.2132 3.1145 N 0 0 0 0 0 0 -2.2936 4.4731 -1.5314 C 0 0 0 0 0 0 -1.3436 5.2378 -1.3855 O 0 0 0 0 0 0 -2.2217 3.2750 -2.1383 N 0 0 0 0 0 0 -1.0994 2.6391 -2.7382 C 0 0 0 0 0 0 0.0707 3.3236 -3.1472 C 0 0 0 0 0 0 1.1336 2.6216 -3.7494 C 0 0 0 0 0 0 1.0518 1.2273 -3.9642 C 0 0 0 0 0 0 -0.1237 0.5506 -3.5657 C 0 0 0 0 0 0 -1.1886 1.2491 -2.9634 C 0 0 0 0 0 0 2.1686 0.4929 -4.5949 N 0 3 0 0 0 0 2.0454 -0.7173 -4.7538 O 0 0 0 0 0 0 3.1630 1.1280 -4.9291 O 0 5 0 0 0 0 -3.1043 12.4151 -1.2304 H 0 0 0 0 0 0 -1.7806 11.4638 0.6475 H 0 0 0 0 0 0 -2.0132 9.0650 1.2464 H 0 0 0 0 0 0 -4.9253 8.5801 -1.9176 H 0 0 0 0 0 0 -4.6715 10.9692 -2.5069 H 0 0 0 0 0 0 -3.6476 6.7937 -1.8311 H 0 0 0 0 0 0 -3.9489 3.0622 0.1922 H 0 0 0 0 0 0 -3.2618 4.3701 1.0739 H 0 0 0 0 0 0 -5.7802 5.4292 0.5891 H 0 0 0 0 0 0 -6.1581 3.7419 0.4921 H 0 0 0 0 0 0 -5.4931 3.3399 2.7732 H 0 0 0 0 0 0 -4.5428 4.7934 2.8755 H 0 0 0 0 0 0 -7.4102 4.5218 3.1830 H 0 0 0 0 0 0 -7.7553 7.8717 4.2702 H 0 0 0 0 0 0 -4.7912 6.9047 2.5404 H 0 0 0 0 0 0 -5.5418 8.1802 3.4001 H 0 0 0 0 0 0 -3.0681 2.7299 -2.1333 H 0 0 0 0 0 0 0.1814 4.3901 -3.0187 H 0 0 0 0 0 0 2.0197 3.1624 -4.0507 H 0 0 0 0 0 0 -0.2092 -0.5153 -3.7240 H 0 0 0 0 0 0 -2.0703 0.6969 -2.6724 H 0 0 0 0 0 0 -7.6985 6.9014 3.9899 N 0 3 0 0 0 0 -8.4979 6.3276 4.2225 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 51 2 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 43 51 1 0 0 0 51 52 1 0 0 0 M CHG 3 27 1 29 -1 51 1 M END > ZINC03861792 > 10_R_9_18_12_11 > -7.1097 > 8.07202e-05 > 1 > 10_R_9_18_12_11 > 10_R_9_18_12_11 > ZINC03861792-1555 $$$$ ZINC03864386 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.8706 -1.7615 -1.2120 C 0 0 0 0 0 0 -2.6411 -0.4555 -1.1116 C 0 0 0 0 0 0 -4.0257 -0.4613 -1.3837 C 0 0 0 0 0 0 -4.7736 0.7267 -1.3026 C 0 0 0 0 0 0 -4.1382 1.9308 -0.9535 C 0 0 0 0 0 0 -2.7579 1.9473 -0.6811 C 0 0 0 0 0 0 -1.9965 0.7539 -0.7463 C 0 0 0 0 0 0 -0.5948 0.7131 -0.5020 N 0 0 0 0 0 0 0.1806 1.5725 0.1878 C 0 0 0 0 0 0 -0.2154 2.6253 0.6821 O 0 0 0 0 0 0 1.6187 1.2204 0.2952 C 0 0 0 0 0 0 2.7580 1.9994 0.1829 C 0 0 0 0 0 0 3.9742 1.2326 0.4477 C 0 0 0 0 0 0 5.3664 1.5506 0.4668 C 0 0 0 0 0 0 6.3308 0.5415 0.7735 C 0 0 0 0 0 0 5.9146 -0.7919 1.0665 C 0 0 0 0 0 0 3.6721 -0.1304 0.7558 C 0 0 0 0 0 0 1.9447 -0.4388 0.7272 S 0 0 0 0 0 0 6.7601 -1.7979 1.3691 N 0 0 0 0 0 0 7.7546 0.8727 0.7911 C 0 0 0 0 0 0 8.8828 1.1172 0.8091 N 0 0 0 0 0 0 5.7895 2.9328 0.1727 C 0 0 0 0 0 0 6.0757 3.3310 -1.1513 C 0 0 0 0 0 0 6.4667 4.6532 -1.4326 C 0 0 0 0 0 0 6.5790 5.5998 -0.3933 C 0 0 0 0 0 0 6.2957 5.2065 0.9303 C 0 0 0 0 0 0 5.9046 3.8838 1.2101 C 0 0 0 0 0 0 7.0009 7.0327 -0.6910 C 0 0 0 0 0 0 8.4194 7.0915 -1.2768 C 0 0 0 0 0 0 5.9826 7.7421 -1.5958 C 0 0 0 0 0 0 2.7943 3.3732 -0.1479 N 0 0 0 0 0 0 -1.3805 -1.9919 -0.2658 H 0 0 0 0 0 0 -2.5343 -2.5938 -1.4498 H 0 0 0 0 0 0 -1.1189 -1.7031 -1.9993 H 0 0 0 0 0 0 -4.5280 -1.3781 -1.6582 H 0 0 0 0 0 0 -5.8340 0.7159 -1.5124 H 0 0 0 0 0 0 -4.7095 2.8464 -0.8979 H 0 0 0 0 0 0 -2.3097 2.8977 -0.4338 H 0 0 0 0 0 0 -0.1370 -0.1085 -0.8551 H 0 0 0 0 0 0 7.7641 -1.6559 1.4105 H 0 0 0 0 0 0 6.4606 -2.7375 1.5889 H 0 0 0 0 0 0 5.9912 2.6284 -1.9682 H 0 0 0 0 0 0 6.6800 4.9420 -2.4523 H 0 0 0 0 0 0 6.3769 5.9205 1.7382 H 0 0 0 0 0 0 5.6879 3.6109 2.2334 H 0 0 0 0 0 0 7.0230 7.5778 0.2542 H 0 0 0 0 0 0 8.4840 6.5801 -2.2373 H 0 0 0 0 0 0 8.7369 8.1231 -1.4323 H 0 0 0 0 0 0 9.1399 6.6259 -0.6035 H 0 0 0 0 0 0 5.9078 7.2666 -2.5739 H 0 0 0 0 0 0 4.9891 7.7360 -1.1463 H 0 0 0 0 0 0 6.2612 8.7838 -1.7578 H 0 0 0 0 0 0 1.9414 3.9274 -0.1323 H 0 0 0 0 0 0 3.6491 3.9228 -0.1275 H 0 0 0 0 0 0 4.5967 -1.0852 1.0475 N 0 3 0 0 0 0 4.2563 -2.0272 1.2576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 19 1 0 0 0 16 55 2 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 3 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03864386 > 113.768 > 6.15074e-05 > 1 > ZINC03864386-1556 $$$$ ZINC03866712 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.7241 4.0084 1.6254 C 0 0 0 0 0 0 9.1093 3.0245 0.7963 C 0 0 0 0 0 0 7.7402 3.1132 0.7742 C 0 0 0 0 0 0 7.1819 4.4286 1.7837 S 0 0 0 0 0 0 8.8154 4.8391 2.2259 C 0 0 0 0 0 0 6.8634 2.2573 0.0243 C 0 0 0 0 0 0 5.5230 2.2629 -0.1688 C 0 0 0 0 0 0 4.5779 3.2118 0.3524 C 0 0 0 0 0 0 4.2332 4.4292 -0.1778 C 0 0 0 0 0 0 3.2385 5.1034 0.5903 C 0 0 0 0 0 0 2.8370 4.3859 1.6876 C 0 0 0 0 0 0 3.6621 2.8541 1.7948 S 0 0 0 0 0 0 4.9317 1.1913 -1.0266 C 0 0 0 0 0 0 5.5813 0.2840 -1.5489 O 0 0 0 0 0 0 3.6017 1.3159 -1.1826 O 0 0 0 0 0 0 2.8783 0.3863 -1.9816 C 0 0 0 0 0 0 1.3914 0.7554 -1.9763 C 0 0 0 0 0 0 0.6036 0.0897 -2.6447 O 0 0 0 0 0 0 1.0375 1.8010 -1.2063 N 0 0 0 0 0 0 -0.2421 2.3735 -0.9871 C 0 0 0 0 0 0 -0.4098 3.1504 0.1800 C 0 0 0 0 0 0 -1.6464 3.7664 0.4555 C 0 0 0 0 0 0 -2.7163 3.6146 -0.4449 C 0 0 0 0 0 0 -2.5618 2.8527 -1.6181 C 0 0 0 0 0 0 -1.3247 2.2350 -1.8914 C 0 0 0 0 0 0 -4.2823 4.3989 -0.0736 S 0 0 0 0 0 0 -4.0409 5.7502 0.4479 O 0 0 0 0 0 0 -5.2102 4.1606 -1.1864 O 0 0 0 0 0 0 -4.8593 3.4712 1.2265 N 0 0 0 0 0 0 10.7960 4.0696 1.7487 H 0 0 0 0 0 0 9.6888 2.2933 0.2512 H 0 0 0 0 0 0 8.9997 5.6642 2.8987 H 0 0 0 0 0 0 7.4109 1.4615 -0.4620 H 0 0 0 0 0 0 4.6635 4.8557 -1.0727 H 0 0 0 0 0 0 2.8657 6.0810 0.3178 H 0 0 0 0 0 0 2.1176 4.6656 2.4448 H 0 0 0 0 0 0 2.9939 -0.6271 -1.5931 H 0 0 0 0 0 0 3.2447 0.3969 -3.0096 H 0 0 0 0 0 0 1.8088 2.1896 -0.6796 H 0 0 0 0 0 0 0.4060 3.2729 0.8768 H 0 0 0 0 0 0 -1.7871 4.3576 1.3488 H 0 0 0 0 0 0 -3.3882 2.7485 -2.3062 H 0 0 0 0 0 0 -1.2261 1.6673 -2.8051 H 0 0 0 0 0 0 -5.1801 2.5750 0.8672 H 0 0 0 0 0 0 -5.6295 3.9782 1.6567 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03866712 > -21.0834 > 9.32389e-05 > 1 > ZINC03866712-1557 $$$$ ZINC03866713 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.5536 4.5714 -3.3667 C 0 0 0 0 0 0 -4.1719 4.3277 -3.1105 C 0 0 0 0 0 0 -3.9655 3.3137 -2.2113 C 0 0 0 0 0 0 -5.4797 2.6474 -1.6430 S 0 0 0 0 0 0 -6.3809 3.7442 -2.6527 C 0 0 0 0 0 0 -2.6960 2.8375 -1.7432 C 0 0 0 0 0 0 -2.1770 1.6078 -1.5022 C 0 0 0 0 0 0 -0.8595 1.4058 -0.9567 C 0 0 0 0 0 0 -0.4591 0.5808 0.0679 C 0 0 0 0 0 0 0.9384 0.6605 0.3389 C 0 0 0 0 0 0 1.5869 1.5537 -0.4727 C 0 0 0 0 0 0 0.4905 2.3205 -1.5877 S 0 0 0 0 0 0 -2.8800 0.3464 -1.8816 C 0 0 0 0 0 0 -2.7432 -0.7306 -1.3011 O 0 0 0 0 0 0 -3.6496 0.4893 -2.9848 O 0 0 0 0 0 0 -4.3450 -0.6255 -3.5474 C 0 0 0 0 0 0 -3.4120 -1.5025 -4.3986 C 0 0 0 0 0 0 -3.7645 -2.6416 -4.6965 O 0 0 0 0 0 0 -2.2702 -0.9269 -4.8191 N 0 0 0 0 0 0 -1.1962 -1.4715 -5.5715 C 0 0 0 0 0 0 -0.2796 -0.5577 -6.1378 C 0 0 0 0 0 0 0.8223 -1.0214 -6.8834 C 0 0 0 0 0 0 1.0161 -2.4038 -7.0549 C 0 0 0 0 0 0 0.1190 -3.3275 -6.4873 C 0 0 0 0 0 0 -0.9842 -2.8627 -5.7434 C 0 0 0 0 0 0 2.4165 -2.9738 -8.0142 S 0 0 0 0 0 0 3.6012 -2.1751 -7.6759 O 0 0 0 0 0 0 2.4477 -4.4417 -7.9864 O 0 0 0 0 0 0 1.9766 -2.5446 -9.5974 N 0 0 0 0 0 0 -5.8859 5.3363 -4.0541 H 0 0 0 0 0 0 -3.3887 4.8961 -3.5910 H 0 0 0 0 0 0 -7.4612 3.7128 -2.6499 H 0 0 0 0 0 0 -2.0440 3.6570 -1.4798 H 0 0 0 0 0 0 -1.1130 -0.0755 0.6252 H 0 0 0 0 0 0 1.4090 0.0674 1.1102 H 0 0 0 0 0 0 2.6369 1.8098 -0.4841 H 0 0 0 0 0 0 -4.8285 -1.2280 -2.7759 H 0 0 0 0 0 0 -5.1396 -0.2457 -4.1893 H 0 0 0 0 0 0 -2.1812 0.0390 -4.5419 H 0 0 0 0 0 0 -0.4138 0.5067 -6.0098 H 0 0 0 0 0 0 1.5260 -0.3301 -7.3244 H 0 0 0 0 0 0 0.2817 -4.3875 -6.6178 H 0 0 0 0 0 0 -1.6471 -3.5942 -5.3052 H 0 0 0 0 0 0 2.8060 -2.6130 -10.1827 H 0 0 0 0 0 0 1.2591 -3.1900 -9.9193 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03866713 > -15.0993 > 0.00012039 > 1 > ZINC03866713-1558 $$$$ ZINC03866815 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6939 -1.4947 0.5912 C 0 0 0 0 0 0 -0.7291 0.0198 0.3383 C 0 0 0 0 0 0 0.6513 0.5616 -0.0618 C 0 0 0 0 0 0 -1.2980 0.7716 1.5341 C 0 0 0 0 0 0 -0.6371 0.7379 2.7834 C 0 0 0 0 0 0 -1.1671 1.4357 3.8870 C 0 0 0 0 0 0 -2.3587 2.1710 3.7399 C 0 0 0 0 0 0 -3.0273 2.2083 2.5013 C 0 0 0 0 0 0 -2.4952 1.5096 1.3990 C 0 0 0 0 0 0 -3.0432 3.0433 5.1466 S 0 0 0 0 0 0 -1.9340 3.3564 6.0611 O 0 0 0 0 0 0 -3.8812 4.1365 4.6303 O 0 0 0 0 0 0 -4.0160 1.8878 5.8393 N 0 0 0 0 0 0 -4.6904 2.0857 6.9032 C 0 0 0 0 0 0 -4.6967 3.3725 7.6514 C 0 0 0 0 0 0 -5.4007 3.5875 8.7837 C 0 0 0 0 0 0 -6.2099 2.4890 9.3972 C 0 0 0 0 0 0 -6.8064 2.6468 10.4633 O 0 0 0 0 0 0 -6.2621 1.1876 8.6640 C 0 0 0 0 0 0 -5.5313 0.9896 7.4606 C 0 0 0 0 0 0 -5.6185 -0.2660 6.8082 C 0 0 0 0 0 0 -6.4112 -1.3032 7.3341 C 0 0 0 0 0 0 -7.1306 -1.1016 8.5239 C 0 0 0 0 0 0 -7.0555 0.1379 9.1847 C 0 0 0 0 0 0 -5.3302 4.8212 9.4324 N 0 0 0 0 0 0 -6.3403 5.6614 9.7449 C 0 0 0 0 0 0 -7.6582 5.4854 9.2618 C 0 0 0 0 0 0 -8.6725 6.4008 9.6026 C 0 0 0 0 0 0 -8.3755 7.5058 10.4229 C 0 0 0 0 0 0 -7.0655 7.6940 10.8982 C 0 0 0 0 0 0 -6.0526 6.7772 10.5581 C 0 0 0 0 0 0 -9.3471 8.3996 10.7599 O 0 0 0 0 0 0 -1.6886 -1.8731 0.8291 H 0 0 0 0 0 0 -0.3405 -2.0318 -0.2893 H 0 0 0 0 0 0 -0.0346 -1.7516 1.4205 H 0 0 0 0 0 0 -1.3965 0.1877 -0.5086 H 0 0 0 0 0 0 1.0271 0.0593 -0.9535 H 0 0 0 0 0 0 0.6019 1.6285 -0.2825 H 0 0 0 0 0 0 1.3869 0.4211 0.7303 H 0 0 0 0 0 0 0.2787 0.1768 2.9003 H 0 0 0 0 0 0 -0.6683 1.4130 4.8451 H 0 0 0 0 0 0 -3.9433 2.7733 2.4059 H 0 0 0 0 0 0 -3.0125 1.5446 0.4509 H 0 0 0 0 0 0 -4.1098 4.1816 7.2465 H 0 0 0 0 0 0 -5.0740 -0.4458 5.8920 H 0 0 0 0 0 0 -6.4657 -2.2540 6.8236 H 0 0 0 0 0 0 -7.7396 -1.8961 8.9315 H 0 0 0 0 0 0 -7.6131 0.2809 10.1006 H 0 0 0 0 0 0 -4.4055 5.1951 9.5836 H 0 0 0 0 0 0 -7.9086 4.6512 8.6250 H 0 0 0 0 0 0 -9.6720 6.2433 9.2264 H 0 0 0 0 0 0 -6.8373 8.5423 11.5266 H 0 0 0 0 0 0 -5.0545 6.9386 10.9371 H 0 0 0 0 0 0 -10.2011 8.1804 10.4211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03866815 > 19.7105 > 5.72517e-05 > 1 > ZINC03866815-1559 $$$$ ZINC03866816 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.7248 -6.1425 5.1460 C 0 0 0 0 0 0 5.9552 -4.8137 5.1767 C 0 0 0 0 0 0 6.8871 -3.6118 4.9621 C 0 0 0 0 0 0 4.8049 -4.8125 4.1787 C 0 0 0 0 0 0 3.4736 -4.6934 4.6366 C 0 0 0 0 0 0 2.4040 -4.6931 3.7189 C 0 0 0 0 0 0 2.6663 -4.8155 2.3407 C 0 0 0 0 0 0 3.9895 -4.9308 1.8733 C 0 0 0 0 0 0 5.0573 -4.9307 2.7928 C 0 0 0 0 0 0 1.3100 -4.7975 1.1699 S 0 0 0 0 0 0 0.1040 -5.2162 1.9009 O 0 0 0 0 0 0 1.7514 -5.5530 -0.0126 O 0 0 0 0 0 0 1.2163 -3.1838 0.7885 N 0 0 0 0 0 0 0.2164 -2.5729 0.2850 C 0 0 0 0 0 0 0.3865 -1.1042 0.2944 C 0 0 0 0 0 0 -0.6014 -0.2168 0.0596 C 0 0 0 0 0 0 -1.9879 -0.6957 -0.2108 C 0 0 0 0 0 0 -2.9399 0.0853 -0.2471 O 0 0 0 0 0 0 -2.1604 -2.1587 -0.4642 C 0 0 0 0 0 0 -1.0927 -3.0854 -0.2625 C 0 0 0 0 0 0 -1.3173 -4.4305 -0.6559 C 0 0 0 0 0 0 -2.5623 -4.8617 -1.1490 C 0 0 0 0 0 0 -3.6185 -3.9497 -1.2863 C 0 0 0 0 0 0 -3.4123 -2.6012 -0.9548 C 0 0 0 0 0 0 -0.3620 1.1556 0.1372 N 0 0 0 0 0 0 -0.5716 2.0928 -0.8121 C 0 0 0 0 0 0 -0.8690 1.7628 -2.1553 C 0 0 0 0 0 0 -1.0633 2.7762 -3.1135 C 0 0 0 0 0 0 -0.9532 4.1287 -2.7384 C 0 0 0 0 0 0 -0.6473 4.4645 -1.4076 C 0 0 0 0 0 0 -0.4553 3.4508 -0.4497 C 0 0 0 0 0 0 -1.1375 5.1195 -3.6553 O 0 0 0 0 0 0 7.1961 -6.3155 4.1784 H 0 0 0 0 0 0 7.5095 -6.1596 5.9027 H 0 0 0 0 0 0 6.0589 -6.9829 5.3449 H 0 0 0 0 0 0 5.5287 -4.7140 6.1762 H 0 0 0 0 0 0 6.3354 -2.6737 5.0322 H 0 0 0 0 0 0 7.6747 -3.5863 5.7155 H 0 0 0 0 0 0 7.3675 -3.6415 3.9840 H 0 0 0 0 0 0 3.2643 -4.6025 5.6928 H 0 0 0 0 0 0 1.3838 -4.6018 4.0626 H 0 0 0 0 0 0 4.1748 -5.0196 0.8126 H 0 0 0 0 0 0 6.0705 -5.0223 2.4293 H 0 0 0 0 0 0 1.3847 -0.7569 0.5193 H 0 0 0 0 0 0 -0.5457 -5.1766 -0.6074 H 0 0 0 0 0 0 -2.7018 -5.8972 -1.4248 H 0 0 0 0 0 0 -4.5766 -4.2779 -1.6637 H 0 0 0 0 0 0 -4.2231 -1.8990 -1.0940 H 0 0 0 0 0 0 0.0271 1.4971 1.0027 H 0 0 0 0 0 0 -0.9508 0.7335 -2.4688 H 0 0 0 0 0 0 -1.2945 2.5012 -4.1316 H 0 0 0 0 0 0 -0.5624 5.5023 -1.1202 H 0 0 0 0 0 0 -0.2255 3.7315 0.5672 H 0 0 0 0 0 0 -1.3773 4.8066 -4.5137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03866816 > 26.1912 > 8.1027e-05 > 1 > ZINC03866816-1560 $$$$ ZINC03866847 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 16.2714 10.9750 4.3834 C 0 0 0 0 0 0 14.9399 10.2533 4.3981 C 0 0 0 0 0 0 14.8486 8.9274 3.9347 C 0 0 0 0 0 0 13.6114 8.2575 3.9467 C 0 0 0 0 0 0 12.4475 8.9024 4.4306 C 0 0 0 0 0 0 12.5402 10.2424 4.8835 C 0 0 0 0 0 0 13.7845 10.9075 4.8671 C 0 0 0 0 0 0 11.3175 10.9825 5.3997 C 0 0 0 0 0 0 11.1682 8.2790 4.4393 N 0 0 0 0 0 0 10.8556 6.9713 4.4321 C 0 0 0 0 0 0 11.6775 6.0581 4.4489 O 0 0 0 0 0 0 9.3619 6.6476 4.4319 C 0 0 0 0 0 0 9.0220 5.3236 3.7099 C 0 0 1 0 0 0 9.7552 4.5469 3.9315 H 0 0 0 0 0 0 7.6685 4.7704 4.1352 C 0 0 0 0 0 0 7.3703 4.5931 5.3130 O 0 0 0 0 0 0 6.8427 4.5078 3.1228 N 0 0 0 0 0 0 7.2453 4.8006 1.8289 C 0 0 0 0 0 0 6.5102 4.5858 0.7823 N 0 0 0 0 0 0 5.2281 4.0213 1.0856 N 0 0 0 0 0 0 4.8395 3.1847 0.2079 C 0 0 0 0 0 0 3.5429 2.4580 0.2318 C 0 0 0 0 0 0 3.3515 1.4188 -0.7076 C 0 0 0 0 0 0 2.1528 0.6810 -0.7411 C 0 0 0 0 0 0 1.1213 0.9735 0.1668 C 0 0 0 0 0 0 1.2912 2.0086 1.1060 C 0 0 0 0 0 0 2.4890 2.7514 1.1424 C 0 0 0 0 0 0 2.5857 3.7543 2.0669 O 0 0 0 0 0 0 -0.0346 0.2510 0.1250 O 0 0 0 0 0 0 8.9046 5.5102 1.9201 S 0 0 0 0 0 0 16.3939 11.5191 3.4467 H 0 0 0 0 0 0 16.3374 11.6867 5.2067 H 0 0 0 0 0 0 17.0978 10.2705 4.4823 H 0 0 0 0 0 0 15.7248 8.4157 3.5639 H 0 0 0 0 0 0 13.5789 7.2464 3.5697 H 0 0 0 0 0 0 13.8567 11.9274 5.2164 H 0 0 0 0 0 0 10.8602 10.4356 6.2248 H 0 0 0 0 0 0 11.5797 11.9752 5.7664 H 0 0 0 0 0 0 10.5811 11.1044 4.6052 H 0 0 0 0 0 0 10.3909 8.9131 4.5145 H 0 0 0 0 0 0 8.7946 7.4675 3.9905 H 0 0 0 0 0 0 9.0606 6.5919 5.4791 H 0 0 0 0 0 0 5.9281 4.1207 3.2847 H 0 0 0 0 0 0 5.4831 2.9501 -0.6468 H 0 0 0 0 0 0 4.1310 1.1729 -1.4143 H 0 0 0 0 0 0 2.0241 -0.1121 -1.4640 H 0 0 0 0 0 0 0.5050 2.2479 1.8068 H 0 0 0 0 0 0 3.4112 4.2191 1.9786 H 0 0 0 0 0 0 -0.6725 0.5127 0.7716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03866847 > 13_S_30_15_12_14 > -19.4691 > 0.000124922 > 1 > 13_S_30_15_12_14 > 13_S_30_15_12_14 > ZINC03866847-1561 $$$$ ZINC03866898 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.6649 -6.4599 -5.9373 C 0 0 0 0 0 0 -1.6279 -5.4381 -5.4333 C 0 0 0 0 0 0 -1.6864 -5.0523 -3.9239 C 0 0 0 0 0 0 -1.4771 -6.3219 -3.0693 C 0 0 0 0 0 0 -3.0715 -4.4439 -3.6111 C 0 0 0 0 0 0 -0.5989 -4.0209 -3.5489 C 0 0 0 0 0 0 -0.5093 -3.5572 -2.2133 C 0 0 0 0 0 0 0.4663 -2.6173 -1.8301 C 0 0 0 0 0 0 1.3755 -2.1130 -2.7802 C 0 0 0 0 0 0 1.3068 -2.5686 -4.1084 C 0 0 0 0 0 0 0.3306 -3.5094 -4.4908 C 0 0 0 0 0 0 2.3361 -1.1990 -2.4303 O 0 0 0 0 0 0 1.9176 -0.0205 -1.8685 C 0 0 0 0 0 0 2.4128 0.3558 -0.6062 C 0 0 0 0 0 0 2.0014 1.5637 -0.0105 C 0 0 0 0 0 0 1.0830 2.4121 -0.6758 C 0 0 0 0 0 0 0.6043 2.0379 -1.9498 C 0 0 0 0 0 0 1.0174 0.8297 -2.5431 C 0 0 0 0 0 0 0.6281 3.6530 -0.1529 N 0 0 0 0 0 0 0.6776 4.1297 1.1043 C 0 0 0 0 0 0 1.1545 3.5258 2.0616 O 0 0 0 0 0 0 0.0910 5.5208 1.3507 C 0 0 0 0 0 0 -0.7908 6.2501 -0.0691 S 0 0 0 0 0 0 -1.3403 7.8875 0.5209 C 0 0 0 0 0 0 -1.9739 8.7362 -0.2288 N 0 0 0 0 0 0 -0.5358 7.4553 2.4169 H 0 0 0 0 0 0 -2.3641 9.9761 0.2926 C 0 0 0 0 0 0 -2.9653 10.8036 -0.3892 O 0 0 0 0 0 0 -2.0258 10.2531 1.6941 C 0 0 0 0 0 0 -1.3665 9.3401 2.4381 C 0 0 0 0 0 0 -1.0145 8.1355 1.8526 N 0 0 0 0 0 0 -1.0662 9.6362 3.7539 N 0 0 0 0 0 0 -2.5748 -7.4219 -5.4346 H 0 0 0 0 0 0 -3.6874 -6.1045 -5.8165 H 0 0 0 0 0 0 -2.5201 -6.6462 -7.0016 H 0 0 0 0 0 0 -1.7421 -4.5378 -6.0389 H 0 0 0 0 0 0 -0.6405 -5.8413 -5.6629 H 0 0 0 0 0 0 -1.5096 -6.1099 -2.0012 H 0 0 0 0 0 0 -2.2450 -7.0722 -3.2520 H 0 0 0 0 0 0 -0.5097 -6.7798 -3.2786 H 0 0 0 0 0 0 -3.2516 -3.5510 -4.2107 H 0 0 0 0 0 0 -3.8821 -5.1440 -3.8078 H 0 0 0 0 0 0 -3.1685 -4.1557 -2.5650 H 0 0 0 0 0 0 -1.1924 -3.9204 -1.4608 H 0 0 0 0 0 0 0.5155 -2.2804 -0.8050 H 0 0 0 0 0 0 2.0076 -2.1917 -4.8385 H 0 0 0 0 0 0 0.3257 -3.8192 -5.5234 H 0 0 0 0 0 0 3.1127 -0.2865 -0.0925 H 0 0 0 0 0 0 2.4127 1.8182 0.9544 H 0 0 0 0 0 0 -0.0892 2.6703 -2.4847 H 0 0 0 0 0 0 0.6411 0.5510 -3.5165 H 0 0 0 0 0 0 0.1507 4.2564 -0.8069 H 0 0 0 0 0 0 -0.5937 5.4459 2.1959 H 0 0 0 0 0 0 0.9111 6.1783 1.6403 H 0 0 0 0 0 0 -2.3195 11.2055 2.1107 H 0 0 0 0 0 0 -1.3332 10.5227 4.1627 H 0 0 0 0 0 0 -0.5770 9.0148 4.3817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 55 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03866898 > 6.96084 > 6.6699e-05 > 1 > ZINC03866898-1562 $$$$ ZINC03866902 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3145 4.8073 0.9636 C 0 0 0 0 0 0 0.1671 3.7980 0.8370 C 0 0 0 0 0 0 0.6572 2.3904 0.4690 C 0 0 0 0 0 0 -0.4960 1.3853 0.3434 C 0 0 0 0 0 0 0.0176 0.0617 -0.0044 N 0 0 1 0 0 0 -1.0609 -1.2655 -0.0541 S 0 0 0 0 0 0 -0.2588 -2.4544 -0.3686 O 0 0 0 0 0 0 -1.9058 -1.1958 1.1466 O 0 0 0 0 0 0 -2.0600 -0.8621 -1.4863 C 0 0 0 0 0 0 -1.5877 -1.1618 -2.7830 C 0 0 0 0 0 0 -2.3665 -0.8293 -3.9161 C 0 0 0 0 0 0 -3.6214 -0.2027 -3.7573 C 0 0 0 0 0 0 -4.0738 0.0825 -2.4337 C 0 0 0 0 0 0 -3.3081 -0.2365 -1.3004 C 0 0 0 0 0 0 -5.3074 0.6760 -2.6302 N 0 0 0 0 0 0 -5.9633 1.0166 -1.9472 H 0 0 0 0 0 0 -5.5217 0.7185 -3.9529 C 0 0 0 0 0 0 -4.5449 0.2098 -4.7003 N 0 0 0 0 0 0 -7.0086 1.4129 -4.5745 S 0 0 0 0 0 0 -6.6740 1.2430 -6.3639 C 0 0 0 0 0 0 -7.7759 1.7721 -7.2818 C 0 0 0 0 0 0 -7.6044 1.7286 -8.4971 O 0 0 0 0 0 0 -8.8813 2.2475 -6.6812 N 0 0 0 0 0 0 -10.0692 2.7965 -7.2372 C 0 0 0 0 0 0 -11.1604 2.9822 -6.3608 C 0 0 0 0 0 0 -12.3704 3.5310 -6.8279 C 0 0 0 0 0 0 -12.4996 3.9054 -8.1781 C 0 0 0 0 0 0 -11.4155 3.7324 -9.0586 C 0 0 0 0 0 0 -10.2046 3.1836 -8.5931 C 0 0 0 0 0 0 1.8641 4.9028 0.0266 H 0 0 0 0 0 0 0.9364 5.7956 1.2274 H 0 0 0 0 0 0 2.0217 4.5071 1.7376 H 0 0 0 0 0 0 -0.5390 4.1500 0.0837 H 0 0 0 0 0 0 -0.3817 3.7593 1.7792 H 0 0 0 0 0 0 1.3602 2.0425 1.2280 H 0 0 0 0 0 0 1.2116 2.4355 -0.4694 H 0 0 0 0 0 0 -1.2059 1.7087 -0.4191 H 0 0 0 0 0 0 -1.0434 1.3172 1.2853 H 0 0 0 0 0 0 0.6321 0.0435 -0.8147 H 0 0 0 0 0 0 -0.6317 -1.6558 -2.8957 H 0 0 0 0 0 0 -2.0171 -1.0581 -4.9116 H 0 0 0 0 0 0 -3.6507 -0.0277 -0.2973 H 0 0 0 0 0 0 -5.7495 1.7683 -6.6057 H 0 0 0 0 0 0 -6.5121 0.1906 -6.5995 H 0 0 0 0 0 0 -8.8551 2.1665 -5.6754 H 0 0 0 0 0 0 -11.0819 2.7007 -5.3209 H 0 0 0 0 0 0 -13.2007 3.6645 -6.1497 H 0 0 0 0 0 0 -13.4273 4.3263 -8.5384 H 0 0 0 0 0 0 -11.5089 4.0219 -10.0951 H 0 0 0 0 0 0 -9.3942 3.0761 -9.2978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03866902 > -48.4717 > 0.000107859 > 1 > 5_S_6_4_39 > 5_S_6_4_39 > ZINC03866902-1563 $$$$ ZINC03866902 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.6108 5.4887 -0.5023 C 0 0 0 0 0 0 -0.1748 4.2679 -0.0085 C 0 0 0 0 0 0 0.2820 2.9635 -0.6766 C 0 0 0 0 0 0 -0.5089 1.7451 -0.1803 C 0 0 0 0 0 0 -0.0455 0.5299 -0.8506 N 0 0 2 0 0 0 -0.9348 -0.9120 -0.6190 S 0 0 0 0 0 0 -0.1514 -2.0021 -1.2093 O 0 0 0 0 0 0 -1.3724 -0.9443 0.7830 O 0 0 0 0 0 0 -2.3827 -0.6465 -1.6381 C 0 0 0 0 0 0 -2.2104 -0.2925 -2.9925 C 0 0 0 0 0 0 -3.3227 -0.0702 -3.8379 C 0 0 0 0 0 0 -4.5801 -0.2228 -3.2577 C 0 0 0 0 0 0 -4.7457 -0.5703 -1.8977 C 0 0 0 0 0 0 -3.6601 -0.7844 -1.0556 C 0 0 0 0 0 0 -6.1204 -0.6280 -1.6690 N 0 0 0 0 0 0 -6.5905 -0.8471 -0.7994 H 0 0 0 0 0 0 -6.7828 -0.3413 -2.8203 C 0 0 0 0 0 0 -8.5401 -0.2921 -2.9798 S 0 0 0 0 0 0 -8.9698 -0.5735 -4.7284 C 0 0 0 0 0 0 -8.4784 0.5407 -5.6503 C 0 0 0 0 0 0 -7.2788 0.5728 -5.9344 O 0 0 0 0 0 0 -9.3819 1.4563 -6.0348 N 0 0 0 0 0 0 -9.1936 2.5855 -6.8765 C 0 0 0 0 0 0 -10.1069 3.6541 -6.7461 C 0 0 0 0 0 0 -9.9911 4.7960 -7.5621 C 0 0 0 0 0 0 -8.9668 4.8748 -8.5238 C 0 0 0 0 0 0 -8.0614 3.8078 -8.6723 C 0 0 0 0 0 0 -8.1744 2.6651 -7.8567 C 0 0 0 0 0 0 0.4929 5.6305 -1.5771 H 0 0 0 0 0 0 0.2663 6.3989 -0.0100 H 0 0 0 0 0 0 1.6763 5.3860 -0.2934 H 0 0 0 0 0 0 -1.2374 4.4270 -0.1962 H 0 0 0 0 0 0 -0.0623 4.1856 1.0737 H 0 0 0 0 0 0 1.3461 2.8159 -0.4842 H 0 0 0 0 0 0 0.1743 3.0553 -1.7586 H 0 0 0 0 0 0 -1.5739 1.8821 -0.3717 H 0 0 0 0 0 0 -0.3916 1.6239 0.8987 H 0 0 0 0 0 0 0.9338 0.3336 -0.6433 H 0 0 0 0 0 0 -1.1982 -0.2005 -3.3694 H 0 0 0 0 0 0 -3.1835 0.1973 -4.8777 H 0 0 0 0 0 0 -3.7420 -1.0533 -0.0102 H 0 0 0 0 0 0 -8.5384 -1.5208 -5.0544 H 0 0 0 0 0 0 -10.0519 -0.6814 -4.8132 H 0 0 0 0 0 0 -10.3072 1.3653 -5.6425 H 0 0 0 0 0 0 -10.9034 3.6162 -6.0170 H 0 0 0 0 0 0 -10.6909 5.6125 -7.4539 H 0 0 0 0 0 0 -8.8806 5.7500 -9.1529 H 0 0 0 0 0 0 -7.2829 3.8633 -9.4197 H 0 0 0 0 0 0 -7.4756 1.8570 -8.0127 H 0 0 0 0 0 0 -5.8604 -0.0894 -3.7830 N 0 3 0 0 0 0 -6.1299 0.1839 -4.7363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03866902 > -29.1666 > 0.000212522 > 1 > 5_R_6_4_38 > 5_R_6_4_38 > ZINC03866902-1564 $$$$ ZINC03866962 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 11.5625 -8.6078 -0.9457 C 0 0 0 0 0 0 11.9937 -7.1880 -0.6044 C 0 0 0 0 0 0 13.1868 -6.9018 -0.6370 O 0 0 0 0 0 0 11.0007 -6.3354 -0.2971 N 0 0 0 0 0 0 11.0624 -4.9597 0.0634 C 0 0 0 0 0 0 12.2505 -4.2973 0.4544 C 0 0 0 0 0 0 12.2185 -2.9359 0.8082 C 0 0 0 0 0 0 11.0051 -2.2244 0.7791 C 0 0 0 0 0 0 9.8080 -2.8675 0.3958 C 0 0 0 0 0 0 9.8496 -4.2366 0.0498 C 0 0 0 0 0 0 8.5339 -2.1255 0.3790 C 0 0 0 0 0 0 7.3858 -2.6752 0.8190 C 0 0 0 0 0 0 8.6184 -0.8567 -0.1718 N 0 0 0 0 0 0 7.5130 -0.0301 -0.3519 N 0 0 0 0 0 0 7.5789 1.0508 -1.1366 C 0 0 0 0 0 0 8.6123 1.3806 -1.7189 O 0 0 0 0 0 0 6.3001 1.8352 -1.2336 C 0 0 0 0 0 0 5.0946 1.1289 -1.4236 C 0 0 0 0 0 0 3.8761 1.8224 -1.5362 C 0 0 0 0 0 0 3.8323 3.1673 -1.4661 N 0 0 0 0 0 0 4.9649 3.8683 -1.2889 C 0 0 0 0 0 0 6.2405 3.2544 -1.1625 C 0 0 0 0 0 0 7.3842 4.0704 -0.9591 C 0 0 0 0 0 0 7.2671 5.4707 -0.8913 C 0 0 0 0 0 0 6.0070 6.0754 -1.0220 C 0 0 0 0 0 0 4.8704 5.2716 -1.2173 C 0 0 0 0 0 0 2.5775 1.1235 -1.7416 C 0 0 0 0 0 0 1.3622 1.8181 -1.9281 C 0 0 0 0 0 0 0.1746 1.0967 -2.1194 C 0 0 0 0 0 0 0.2344 -0.3050 -2.1191 C 0 0 0 0 0 0 1.4811 -0.9193 -1.9272 C 0 0 0 0 0 0 2.6212 -0.2306 -1.7417 N 0 0 0 0 0 0 10.9211 -8.6124 -1.8268 H 0 0 0 0 0 0 12.4345 -9.2273 -1.1584 H 0 0 0 0 0 0 11.0237 -9.0569 -0.1115 H 0 0 0 0 0 0 10.0733 -6.7201 -0.3694 H 0 0 0 0 0 0 13.1991 -4.8108 0.4998 H 0 0 0 0 0 0 13.1295 -2.4390 1.1084 H 0 0 0 0 0 0 10.9969 -1.1834 1.0686 H 0 0 0 0 0 0 8.9357 -4.7285 -0.2480 H 0 0 0 0 0 0 7.3710 -3.6744 1.2296 H 0 0 0 0 0 0 6.4418 -2.1539 0.7882 H 0 0 0 0 0 0 9.4638 -0.5593 -0.6511 H 0 0 0 0 0 0 6.6702 -0.2822 0.1403 H 0 0 0 0 0 0 5.0885 0.0518 -1.5179 H 0 0 0 0 0 0 8.3717 3.6467 -0.8552 H 0 0 0 0 0 0 8.1481 6.0807 -0.7413 H 0 0 0 0 0 0 5.9115 7.1508 -0.9722 H 0 0 0 0 0 0 3.8990 5.7301 -1.3158 H 0 0 0 0 0 0 1.3496 2.8984 -1.9249 H 0 0 0 0 0 0 -0.7647 1.6100 -2.2646 H 0 0 0 0 0 0 -0.6556 -0.8993 -2.2638 H 0 0 0 0 0 0 1.5651 -1.9961 -1.9210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 M END > ZINC03866962 > -72.5805 > 8.67444e-05 > 1 > ZINC03866962-1565 $$$$ ZINC03867144 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 5.9693 -3.0443 4.9228 C 0 0 0 0 0 0 4.9101 -2.7449 4.0216 C 0 0 0 0 0 0 4.0888 -1.8557 4.6599 C 0 0 0 0 0 0 4.5751 -1.5941 5.9066 O 0 0 0 0 0 0 5.7166 -2.3190 6.0513 C 0 0 0 0 0 0 2.8730 -1.2204 4.2476 C 0 0 0 0 0 0 1.9112 -0.5659 4.9367 C 0 0 0 0 0 0 1.9138 -0.4340 6.4596 C 0 0 0 0 0 0 0.4836 -0.3941 7.0388 C 0 0 0 0 0 0 -0.4135 0.6565 6.3528 C 0 0 0 0 0 0 -0.2173 0.6356 4.8494 C 0 0 0 0 0 0 0.8154 0.0724 4.2219 C 0 0 0 0 0 0 0.6944 0.3070 2.8727 N 0 0 0 0 0 0 -0.4507 1.0782 2.6083 N 0 0 0 0 0 0 -1.1546 1.3163 3.8789 C 0 0 2 0 0 0 -2.0967 0.7672 3.8634 H 0 0 0 0 0 0 -1.4240 2.7573 4.2017 C 0 0 0 0 0 0 -2.5590 3.4601 4.4990 C 0 0 0 0 0 0 -2.1534 4.8061 4.7169 C 0 0 0 0 0 0 -0.7995 4.8256 4.5383 C 0 0 0 0 0 0 -0.3383 3.5842 4.2266 O 0 0 0 0 0 0 -0.7200 1.6377 1.4090 C 0 0 0 0 0 0 -1.7318 2.3120 1.2186 O 0 0 0 0 0 0 0.2612 1.3894 0.2549 C 0 0 0 0 0 0 -0.1955 2.0344 -0.9257 O 0 0 0 0 0 0 0.5316 1.9608 -2.0460 C 0 0 0 0 0 0 1.6015 1.3526 -2.1187 O 0 0 0 0 0 0 -0.0866 2.6900 -3.1906 C 0 0 0 0 0 0 -1.3157 3.3815 -3.0598 C 0 0 0 0 0 0 -1.8753 4.0615 -4.1595 C 0 0 0 0 0 0 -1.2143 4.0597 -5.4026 C 0 0 0 0 0 0 0.0076 3.3751 -5.5439 C 0 0 0 0 0 0 0.5670 2.6951 -4.4441 C 0 0 0 0 0 0 -1.7464 4.7071 -6.4471 N 0 0 0 0 0 0 6.8078 -3.7075 4.7671 H 0 0 0 0 0 0 4.7654 -3.1354 3.0249 H 0 0 0 0 0 0 6.2169 -2.2070 7.0026 H 0 0 0 0 0 0 2.7532 -1.2557 3.1759 H 0 0 0 0 0 0 2.4599 0.4707 6.7291 H 0 0 0 0 0 0 2.4338 -1.2727 6.9198 H 0 0 0 0 0 0 0.5152 -0.2167 8.1143 H 0 0 0 0 0 0 0.0318 -1.3787 6.9078 H 0 0 0 0 0 0 -0.1740 1.6581 6.7119 H 0 0 0 0 0 0 -1.4616 0.4717 6.5895 H 0 0 0 0 0 0 1.5453 0.5455 2.3827 H 0 0 0 0 0 0 -3.5591 3.0546 4.5444 H 0 0 0 0 0 0 -2.7741 5.6542 4.9672 H 0 0 0 0 0 0 -0.0461 5.5984 4.5897 H 0 0 0 0 0 0 0.3493 0.3148 0.0842 H 0 0 0 0 0 0 1.2436 1.7737 0.5349 H 0 0 0 0 0 0 -1.8439 3.3992 -2.1166 H 0 0 0 0 0 0 -2.8142 4.5809 -4.0355 H 0 0 0 0 0 0 0.5258 3.3631 -6.4915 H 0 0 0 0 0 0 1.5056 2.1739 -4.5682 H 0 0 0 0 0 0 -1.2571 4.7806 -7.3269 H 0 0 0 0 0 0 -2.5838 5.2625 -6.3505 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03867144 > 15_S_14_17_11_16 > 23.269 > 5.12209e-05 > 1 > 15_S_14_17_11_16 > 15_S_14_17_11_16 > ZINC03867144-1566 $$$$ ZINC03867225 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.9849 16.6274 2.4152 C 0 0 0 0 0 0 6.2826 15.8715 1.2643 C 0 0 0 0 0 0 5.2396 15.3784 0.4560 C 0 0 0 0 0 0 3.8947 15.6353 0.7990 C 0 0 0 0 0 0 3.6011 16.3984 1.9466 C 0 0 0 0 0 0 4.6437 16.8920 2.7555 C 0 0 0 0 0 0 2.8679 15.1688 0.0206 O 0 0 0 0 0 0 2.7482 13.8094 -0.0986 C 0 0 0 0 0 0 2.2935 13.0344 0.9870 C 0 0 0 0 0 0 2.1611 11.6401 0.8495 C 0 0 0 0 0 0 2.4858 11.0177 -0.3713 C 0 0 0 0 0 0 2.9517 11.7819 -1.4628 C 0 0 0 0 0 0 3.0664 13.1863 -1.3217 C 0 0 0 0 0 0 3.2480 11.0864 -2.6657 N 0 0 0 0 0 0 4.0110 11.4584 -3.7098 C 0 0 0 0 0 0 4.6106 12.5283 -3.7858 O 0 0 0 0 0 0 4.1369 10.4505 -4.8570 C 0 0 0 0 0 0 3.4538 9.2435 -4.5261 O 0 0 0 0 0 0 3.5088 8.2045 -5.3648 C 0 0 0 0 0 0 4.1071 8.1751 -6.4369 O 0 0 0 0 0 0 2.7402 6.9960 -4.8503 C 0 0 0 0 0 0 3.3854 6.4093 -3.5834 C 0 0 0 0 0 0 2.5928 5.2496 -3.0250 C 0 0 0 0 0 0 2.0047 5.3544 -1.8723 N 0 0 0 0 0 0 3.0321 4.1188 -4.7380 H 0 0 0 0 0 0 1.2688 4.2541 -1.4110 C 0 0 0 0 0 0 0.6798 4.2532 -0.3307 O 0 0 0 0 0 0 1.1959 3.0154 -2.2872 C 0 0 0 0 0 0 0.4721 1.8672 -1.8985 C 0 0 0 0 0 0 0.4318 0.7400 -2.7439 C 0 0 0 0 0 0 1.1126 0.7549 -3.9780 C 0 0 0 0 0 0 1.8373 1.8960 -4.3744 C 0 0 0 0 0 0 1.8762 3.0221 -3.5275 C 0 0 0 0 0 0 2.5498 4.1370 -3.8524 N 0 0 0 0 0 0 6.7851 17.0066 3.0345 H 0 0 0 0 0 0 7.3103 15.6705 0.9988 H 0 0 0 0 0 0 5.4697 14.8018 -0.4285 H 0 0 0 0 0 0 2.5726 16.6033 2.2042 H 0 0 0 0 0 0 4.4139 17.4751 3.6353 H 0 0 0 0 0 0 2.0462 13.5134 1.9232 H 0 0 0 0 0 0 1.8108 11.0477 1.6821 H 0 0 0 0 0 0 2.3793 9.9455 -0.4559 H 0 0 0 0 0 0 3.3947 13.8111 -2.1384 H 0 0 0 0 0 0 2.8872 10.1471 -2.7451 H 0 0 0 0 0 0 5.1961 10.2575 -5.0381 H 0 0 0 0 0 0 3.7178 10.8899 -5.7639 H 0 0 0 0 0 0 2.6934 6.2507 -5.6439 H 0 0 0 0 0 0 1.7144 7.3019 -4.6422 H 0 0 0 0 0 0 3.4739 7.1789 -2.8142 H 0 0 0 0 0 0 4.4030 6.0774 -3.7949 H 0 0 0 0 0 0 -0.0527 1.8469 -0.9539 H 0 0 0 0 0 0 -0.1228 -0.1377 -2.4437 H 0 0 0 0 0 0 1.0779 -0.1124 -4.6213 H 0 0 0 0 0 0 2.3539 1.8923 -5.3230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 34 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 34 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 M END > ZINC03867225 > -20.5434 > 8.58407e-05 > 1 > ZINC03867225-1567 $$$$ ZINC03867242 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.0771 -5.0489 1.6446 C 0 0 0 0 0 0 2.9546 -4.5182 0.7318 C 0 0 1 0 0 0 2.0442 -5.0767 0.9502 H 0 0 0 0 0 0 2.6009 -3.0562 1.0512 C 0 0 0 0 0 0 2.6857 -2.6471 2.2078 O 0 0 0 0 0 0 2.2162 -2.2984 0.0096 N 0 0 0 0 0 0 1.8251 -0.9334 -0.0268 C 0 0 0 0 0 0 1.3502 -0.2248 1.1021 C 0 0 0 0 0 0 0.9586 1.1230 0.9817 C 0 0 0 0 0 0 1.0389 1.7868 -0.2601 C 0 0 0 0 0 0 1.4885 1.0714 -1.3929 C 0 0 0 0 0 0 1.8772 -0.2778 -1.2749 C 0 0 0 0 0 0 0.6064 3.2192 -0.3686 C 0 0 0 0 0 0 -0.2879 3.6870 0.3250 O 0 0 0 0 0 0 1.2981 3.9746 -1.2116 N 0 0 0 0 0 0 3.3805 -4.7830 -1.0286 S 0 0 0 0 0 0 3.0986 -6.5180 -1.1277 C 0 0 0 0 0 0 1.9779 -7.0847 -0.6879 N 0 0 0 0 0 0 2.1932 -8.4202 -0.9596 C 0 0 0 0 0 0 1.3737 -9.5439 -0.7236 C 0 0 0 0 0 0 1.8109 -10.8360 -1.0864 C 0 0 0 0 0 0 3.0733 -11.0197 -1.6892 C 0 0 0 0 0 0 3.9080 -9.9108 -1.9344 C 0 0 0 0 0 0 3.4637 -8.6253 -1.5704 C 0 0 0 0 0 0 4.0177 -7.3545 -1.6649 N 0 0 0 0 0 0 5.3184 -7.0138 -2.2183 C 0 0 0 0 0 0 6.3989 -6.9475 -1.1290 C 0 0 0 0 0 0 7.7514 -6.5750 -1.7010 C 0 0 0 0 0 0 8.6555 -7.5814 -2.1010 C 0 0 0 0 0 0 9.9098 -7.2312 -2.6378 C 0 0 0 0 0 0 10.2635 -5.8751 -2.7771 C 0 0 0 0 0 0 9.3622 -4.8686 -2.3796 C 0 0 0 0 0 0 8.1078 -5.2175 -1.8427 C 0 0 0 0 0 0 3.8213 -4.9320 2.6987 H 0 0 0 0 0 0 4.2578 -6.1101 1.4771 H 0 0 0 0 0 0 5.0119 -4.5151 1.4713 H 0 0 0 0 0 0 2.2846 -2.7727 -0.8790 H 0 0 0 0 0 0 1.2659 -0.6970 2.0697 H 0 0 0 0 0 0 0.5922 1.6523 1.8505 H 0 0 0 0 0 0 1.5231 1.5457 -2.3624 H 0 0 0 0 0 0 2.2163 -0.8052 -2.1547 H 0 0 0 0 0 0 2.0763 3.5804 -1.7111 H 0 0 0 0 0 0 1.0524 4.9484 -1.2782 H 0 0 0 0 0 0 0.4088 -9.4014 -0.2614 H 0 0 0 0 0 0 1.1742 -11.6907 -0.9007 H 0 0 0 0 0 0 3.3988 -12.0149 -1.9633 H 0 0 0 0 0 0 4.8747 -10.0457 -2.3952 H 0 0 0 0 0 0 5.5859 -7.7567 -2.9703 H 0 0 0 0 0 0 5.2451 -6.0618 -2.7455 H 0 0 0 0 0 0 6.1272 -6.2151 -0.3679 H 0 0 0 0 0 0 6.4772 -7.9068 -0.6152 H 0 0 0 0 0 0 8.3924 -8.6242 -1.9979 H 0 0 0 0 0 0 10.6016 -8.0032 -2.9423 H 0 0 0 0 0 0 11.2261 -5.6070 -3.1880 H 0 0 0 0 0 0 9.6335 -3.8282 -2.4858 H 0 0 0 0 0 0 7.4210 -4.4394 -1.5409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03867242 > 2_S_16_4_1_3 > -25.9783 > 8.62888e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03867242-1568 $$$$ ZINC03867242 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.7444 -2.2322 1.6435 C 0 0 0 0 0 0 4.7564 -3.3298 1.2058 C 0 0 1 0 0 0 4.7677 -4.1035 1.9753 H 0 0 0 0 0 0 3.3086 -2.8333 1.1003 C 0 0 0 0 0 0 2.4034 -3.6488 1.2911 O 0 0 0 0 0 0 3.1149 -1.5642 0.7052 N 0 0 0 0 0 0 1.8889 -0.8795 0.4891 C 0 0 0 0 0 0 0.6744 -1.2423 1.1187 C 0 0 0 0 0 0 -0.5049 -0.5199 0.8547 C 0 0 0 0 0 0 -0.4902 0.5861 -0.0199 C 0 0 0 0 0 0 0.7244 0.9554 -0.6402 C 0 0 0 0 0 0 1.9057 0.2324 -0.3797 C 0 0 0 0 0 0 -1.7677 1.3178 -0.3103 C 0 0 0 0 0 0 -2.8504 0.7462 -0.3222 O 0 0 0 0 0 0 -1.6693 2.6287 -0.4869 N 0 0 0 0 0 0 5.3095 -4.1146 -0.3411 S 0 0 0 0 0 0 4.2867 -5.5229 -0.6682 C 0 0 0 0 0 0 2.5665 -6.9822 -0.6846 C 0 0 0 0 0 0 1.3600 -7.6492 -0.4858 C 0 0 0 0 0 0 1.2014 -8.8863 -1.1500 C 0 0 0 0 0 0 2.2212 -9.4149 -1.9720 C 0 0 0 0 0 0 3.4406 -8.7274 -2.1657 C 0 0 0 0 0 0 3.5857 -7.5061 -1.5094 C 0 0 0 0 0 0 4.6231 -6.5693 -1.4722 N 0 0 0 0 0 0 5.8500 -6.8130 -2.2460 C 0 0 0 0 0 0 6.8801 -7.6327 -1.4540 C 0 0 0 0 0 0 8.1253 -7.9051 -2.2721 C 0 0 0 0 0 0 8.3196 -9.1649 -2.8780 C 0 0 0 0 0 0 9.4767 -9.4100 -3.6427 C 0 0 0 0 0 0 10.4425 -8.3983 -3.8049 C 0 0 0 0 0 0 10.2520 -7.1407 -3.2010 C 0 0 0 0 0 0 9.0960 -6.8942 -2.4355 C 0 0 0 0 0 0 5.3933 -1.7078 2.5339 H 0 0 0 0 0 0 6.7149 -2.6651 1.8886 H 0 0 0 0 0 0 5.9112 -1.4939 0.8584 H 0 0 0 0 0 0 3.9512 -1.0452 0.4830 H 0 0 0 0 0 0 0.6194 -2.0681 1.8119 H 0 0 0 0 0 0 -1.4319 -0.8131 1.3287 H 0 0 0 0 0 0 0.7543 1.7830 -1.3341 H 0 0 0 0 0 0 2.8195 0.5335 -0.8716 H 0 0 0 0 0 0 -0.7789 3.0873 -0.4011 H 0 0 0 0 0 0 -2.5199 3.1434 -0.6504 H 0 0 0 0 0 0 0.5742 -7.2489 0.1421 H 0 0 0 0 0 0 0.2777 -9.4418 -1.0271 H 0 0 0 0 0 0 2.0631 -10.3673 -2.4659 H 0 0 0 0 0 0 4.2184 -9.1349 -2.7973 H 0 0 0 0 0 0 5.5925 -7.3040 -3.1852 H 0 0 0 0 0 0 6.2728 -5.8450 -2.5206 H 0 0 0 0 0 0 7.1707 -7.1002 -0.5469 H 0 0 0 0 0 0 6.4509 -8.5807 -1.1279 H 0 0 0 0 0 0 7.5899 -9.9520 -2.7591 H 0 0 0 0 0 0 9.6278 -10.3755 -4.1042 H 0 0 0 0 0 0 11.3312 -8.5875 -4.3903 H 0 0 0 0 0 0 10.9955 -6.3661 -3.3243 H 0 0 0 0 0 0 8.9606 -5.9256 -1.9757 H 0 0 0 0 0 0 3.0405 -5.7695 -0.1906 N 0 3 0 0 0 0 2.5577 -5.1036 0.4219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 56 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03867242 > 2_S_16_4_1_3 > -10.4792 > 4.99942e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03867242-1569 $$$$ ZINC03867243 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0972 -0.4006 -2.5176 C 0 0 0 0 0 0 0.3109 -0.0660 -1.2362 C 0 0 2 0 0 0 -0.6400 -0.5982 -1.2653 H 0 0 0 0 0 0 -0.0825 1.4200 -1.2037 C 0 0 0 0 0 0 -0.6142 1.9234 -2.1917 O 0 0 0 0 0 0 0.1719 2.0831 -0.0621 N 0 0 0 0 0 0 -0.0718 3.4389 0.2857 C 0 0 0 0 0 0 -0.3350 4.4595 -0.6591 C 0 0 0 0 0 0 -0.5516 5.7851 -0.2342 C 0 0 0 0 0 0 -0.5127 6.1134 1.1399 C 0 0 0 0 0 0 -0.2227 5.1005 2.0773 C 0 0 0 0 0 0 -0.0057 3.7747 1.6542 C 0 0 0 0 0 0 -0.7307 7.5221 1.6080 C 0 0 0 0 0 0 -0.1877 7.9680 2.6114 O 0 0 0 0 0 0 -1.6063 8.2385 0.9154 N 0 0 0 0 0 0 1.2293 -0.6130 0.2533 S 0 0 0 0 0 0 1.0179 -2.3604 0.1322 C 0 0 0 0 0 0 -0.0847 -2.9248 -0.3560 N 0 0 0 0 0 0 0.1861 -4.2715 -0.2311 C 0 0 0 0 0 0 -0.5933 -5.3959 -0.5751 C 0 0 0 0 0 0 -0.1046 -6.7005 -0.3488 C 0 0 0 0 0 0 1.1694 -6.8961 0.2251 C 0 0 0 0 0 0 1.9647 -5.7866 0.5762 C 0 0 0 0 0 0 1.4700 -4.4887 0.3455 C 0 0 0 0 0 0 1.9763 -3.2137 0.5664 N 0 0 0 0 0 0 3.2687 -2.8845 1.1464 C 0 0 0 0 0 0 3.1705 -2.6568 2.6619 C 0 0 0 0 0 0 4.5153 -2.3052 3.2653 C 0 0 0 0 0 0 5.3223 -3.3104 3.8385 C 0 0 0 0 0 0 6.5745 -2.9805 4.3926 C 0 0 0 0 0 0 7.0241 -1.6460 4.3746 C 0 0 0 0 0 0 6.2211 -0.6408 3.8019 C 0 0 0 0 0 0 4.9688 -0.9694 3.2478 C 0 0 0 0 0 0 0.5528 -0.0914 -3.4111 H 0 0 0 0 0 0 2.0648 0.1017 -2.5299 H 0 0 0 0 0 0 1.2729 -1.4722 -2.6067 H 0 0 0 0 0 0 0.5710 1.4988 0.6584 H 0 0 0 0 0 0 -0.3622 4.2533 -1.7185 H 0 0 0 0 0 0 -0.7315 6.5472 -0.9778 H 0 0 0 0 0 0 -0.1679 5.3448 3.1292 H 0 0 0 0 0 0 0.2093 3.0189 2.3955 H 0 0 0 0 0 0 -2.0867 7.8205 0.1369 H 0 0 0 0 0 0 -1.7975 9.1769 1.2247 H 0 0 0 0 0 0 -1.5682 -5.2438 -1.0127 H 0 0 0 0 0 0 -0.7108 -7.5556 -0.6165 H 0 0 0 0 0 0 1.5347 -7.9007 0.3948 H 0 0 0 0 0 0 2.9399 -5.9304 1.0158 H 0 0 0 0 0 0 3.9661 -3.6949 0.9322 H 0 0 0 0 0 0 3.6702 -2.0008 0.6490 H 0 0 0 0 0 0 2.4669 -1.8524 2.8809 H 0 0 0 0 0 0 2.7769 -3.5482 3.1527 H 0 0 0 0 0 0 4.9860 -4.3371 3.8562 H 0 0 0 0 0 0 7.1907 -3.7514 4.8322 H 0 0 0 0 0 0 7.9846 -1.3933 4.8001 H 0 0 0 0 0 0 6.5660 0.3831 3.7877 H 0 0 0 0 0 0 4.3592 -0.1928 2.8083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03867243 > 2_R_16_4_1_3 > -26.4783 > 0.000115386 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03867243-1570 $$$$ ZINC03867243 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.8868 2.2582 -1.3934 C 0 0 0 0 0 0 2.8118 1.1659 -1.2378 C 0 0 2 0 0 0 2.8106 0.5782 -2.1572 H 0 0 0 0 0 0 1.3945 1.7308 -1.0720 C 0 0 0 0 0 0 0.4444 1.0401 -1.4503 O 0 0 0 0 0 0 1.2686 2.9009 -0.4263 N 0 0 0 0 0 0 0.0899 3.6449 -0.1581 C 0 0 0 0 0 0 -1.0737 3.5718 -0.9605 C 0 0 0 0 0 0 -2.1956 4.3707 -0.6610 C 0 0 0 0 0 0 -2.1739 5.2503 0.4455 C 0 0 0 0 0 0 -1.0046 5.3343 1.2299 C 0 0 0 0 0 0 0.1189 4.5403 0.9307 C 0 0 0 0 0 0 -3.3444 6.1357 0.7640 C 0 0 0 0 0 0 -3.2038 7.2219 1.3104 O 0 0 0 0 0 0 -4.5477 5.6493 0.4901 N 0 0 0 0 0 0 3.2421 0.0297 0.1167 S 0 0 0 0 0 0 2.1568 -1.3653 0.0424 C 0 0 0 0 0 0 0.3794 -2.6942 -0.3585 C 0 0 0 0 0 0 -0.8423 -3.2318 -0.7571 C 0 0 0 0 0 0 -1.0848 -4.5811 -0.4139 C 0 0 0 0 0 0 -0.1319 -5.3404 0.3005 C 0 0 0 0 0 0 1.1030 -4.7824 0.7007 C 0 0 0 0 0 0 1.3340 -3.4520 0.3549 C 0 0 0 0 0 0 2.4121 -2.5907 0.5782 N 0 0 0 0 0 0 3.5925 -3.0779 1.3082 C 0 0 0 0 0 0 3.4432 -2.9094 2.8280 C 0 0 0 0 0 0 4.6496 -3.4462 3.5700 C 0 0 0 0 0 0 4.5980 -4.7097 4.1967 C 0 0 0 0 0 0 5.7254 -5.2061 4.8797 C 0 0 0 0 0 0 6.9071 -4.4427 4.9385 C 0 0 0 0 0 0 6.9614 -3.1813 4.3152 C 0 0 0 0 0 0 5.8349 -2.6833 3.6324 C 0 0 0 0 0 0 3.6119 2.9866 -2.1583 H 0 0 0 0 0 0 4.0632 2.7958 -0.4611 H 0 0 0 0 0 0 4.8385 1.8199 -1.6960 H 0 0 0 0 0 0 2.1233 3.2926 -0.0594 H 0 0 0 0 0 0 -1.1172 2.9289 -1.8271 H 0 0 0 0 0 0 -3.0616 4.3206 -1.3044 H 0 0 0 0 0 0 -0.9690 6.0233 2.0633 H 0 0 0 0 0 0 1.0000 4.6337 1.5492 H 0 0 0 0 0 0 -4.6483 4.7306 0.0969 H 0 0 0 0 0 0 -5.3434 6.2221 0.7227 H 0 0 0 0 0 0 -1.5776 -2.6550 -1.3031 H 0 0 0 0 0 0 -2.0221 -5.0444 -0.7035 H 0 0 0 0 0 0 -0.3536 -6.3731 0.5469 H 0 0 0 0 0 0 1.8294 -5.3665 1.2497 H 0 0 0 0 0 0 3.7763 -4.1195 1.0426 H 0 0 0 0 0 0 4.4615 -2.5207 0.9537 H 0 0 0 0 0 0 3.3205 -1.8552 3.0817 H 0 0 0 0 0 0 2.5470 -3.4166 3.1869 H 0 0 0 0 0 0 3.6975 -5.3048 4.1639 H 0 0 0 0 0 0 5.6856 -6.1720 5.3628 H 0 0 0 0 0 0 7.7713 -4.8230 5.4645 H 0 0 0 0 0 0 7.8683 -2.5954 4.3637 H 0 0 0 0 0 0 5.8875 -1.7134 3.1588 H 0 0 0 0 0 0 0.9256 -1.4236 -0.5255 N 0 3 0 0 0 0 0.5010 -0.6041 -0.9716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 56 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03867243 > 2_R_16_4_1_3 > -9.37206 > 9.37282e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03867243-1571 $$$$ ZINC03867347 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.2866 -2.9161 -0.4659 C 0 0 0 0 0 0 -3.3098 -4.0613 -0.6768 C 0 0 0 0 0 0 -3.7888 -5.3883 -0.6412 C 0 0 0 0 0 0 -2.9083 -6.4696 -0.8304 C 0 0 0 0 0 0 -1.5419 -6.2276 -1.0598 C 0 0 0 0 0 0 -1.0580 -4.9067 -1.0980 C 0 0 0 0 0 0 -1.9320 -3.8141 -0.8996 C 0 0 0 0 0 0 -1.4898 -2.5413 -0.9579 N 0 0 0 0 0 0 -0.3856 -1.8695 -0.4921 C 0 0 0 0 0 0 -0.4767 -0.5623 -0.6316 N 0 0 0 0 0 0 0.6028 0.0652 -0.1728 C 0 0 0 0 0 0 1.6845 -0.4767 0.3778 N 0 0 0 0 0 0 1.5902 -1.7852 0.4419 C 0 0 0 0 0 0 0.6148 -2.5641 0.0298 N 0 0 0 0 0 0 2.6549 -2.4156 1.0005 N 0 0 0 0 0 0 0.5707 1.5736 -0.2361 C 0 0 0 0 0 0 -0.1585 2.1150 0.8512 O 0 0 0 0 0 0 -0.3509 3.4277 0.8937 C 0 0 0 0 0 0 0.0639 4.2280 0.0539 O 0 0 0 0 0 0 -1.1555 3.8483 2.1208 C 0 0 0 0 0 0 -1.4879 5.6353 2.1750 S 0 0 0 0 0 0 -2.4114 5.8943 3.6481 C 0 0 0 0 0 0 -2.8282 7.1841 4.0026 C 0 0 0 0 0 0 -3.5654 7.3517 5.1887 C 0 0 0 0 0 0 -3.8501 6.2028 5.9679 C 0 0 0 0 0 0 -4.5861 6.2917 7.1730 C 0 0 0 0 0 0 -4.8553 5.1354 7.9287 C 0 0 0 0 0 0 -4.3920 3.8843 7.4866 C 0 0 0 0 0 0 -3.6602 3.7947 6.2881 C 0 0 0 0 0 0 -3.3776 4.9373 5.5139 C 0 0 0 0 0 0 -2.6723 4.7940 4.3737 N 0 0 0 0 0 0 -4.0272 8.7420 5.5924 C 0 0 0 0 0 0 -4.3641 -2.3118 -1.3698 H 0 0 0 0 0 0 -5.2831 -3.2822 -0.2188 H 0 0 0 0 0 0 -3.9533 -2.2782 0.3534 H 0 0 0 0 0 0 -4.8365 -5.5853 -0.4675 H 0 0 0 0 0 0 -3.2809 -7.4834 -0.8010 H 0 0 0 0 0 0 -0.8622 -7.0534 -1.2085 H 0 0 0 0 0 0 -0.0069 -4.7401 -1.2825 H 0 0 0 0 0 0 -2.2021 -1.8853 -1.2244 H 0 0 0 0 0 0 2.7121 -3.4131 0.8822 H 0 0 0 0 0 0 3.4982 -1.8817 1.1235 H 0 0 0 0 0 0 1.5905 1.9618 -0.2279 H 0 0 0 0 0 0 0.1166 1.8778 -1.1806 H 0 0 0 0 0 0 -2.1037 3.3113 2.1289 H 0 0 0 0 0 0 -0.6117 3.5616 3.0206 H 0 0 0 0 0 0 -2.5778 8.0193 3.3643 H 0 0 0 0 0 0 -4.9522 7.2404 7.5336 H 0 0 0 0 0 0 -5.4182 5.2081 8.8499 H 0 0 0 0 0 0 -4.5966 2.9942 8.0647 H 0 0 0 0 0 0 -3.3026 2.8363 5.9457 H 0 0 0 0 0 0 -3.6084 9.0172 6.5607 H 0 0 0 0 0 0 -3.7117 9.4925 4.8673 H 0 0 0 0 0 0 -5.1150 8.7788 5.6585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03867347 > -263.781 > 8.42684e-05 > 1 > ZINC03867347-1572 $$$$ ZINC03867397 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.9799 11.5536 2.7067 C 0 0 0 0 0 0 0.1711 11.2620 3.4847 O 0 0 0 0 0 0 1.0255 10.2792 3.0347 C 0 0 0 0 0 0 2.1571 10.0034 3.8225 C 0 0 0 0 0 0 3.0816 9.0137 3.4379 C 0 0 0 0 0 0 2.9115 8.2613 2.2533 C 0 0 0 0 0 0 1.7681 8.5529 1.4655 C 0 0 0 0 0 0 0.8379 9.5397 1.8439 C 0 0 0 0 0 0 3.9238 7.2090 1.8702 C 0 0 2 0 0 0 4.6484 7.0338 2.6655 H 0 0 0 0 0 0 4.6318 7.7348 0.6337 C 0 0 0 0 0 0 4.8398 6.5472 -0.2738 C 0 0 2 0 0 0 3.9355 5.5021 0.2150 N 0 0 1 0 0 0 3.3526 5.9155 1.4380 N 0 0 0 0 0 0 2.2042 5.3462 1.8748 C 0 0 0 0 0 0 1.6621 5.6847 2.9244 O 0 0 0 0 0 0 1.5455 4.2109 1.0758 C 0 0 0 0 0 0 0.3642 4.6469 0.3355 N 0 0 0 0 0 0 -0.9082 4.6132 0.8683 C 0 0 0 0 0 0 -1.8712 5.1419 0.1146 C 0 0 0 0 0 0 -1.2552 5.7760 -1.3969 S 0 0 0 0 0 0 0.4318 5.2866 -0.8994 C 0 0 0 0 0 0 1.5208 5.4926 -1.5509 N 0 0 0 0 0 0 6.2659 6.0676 -0.1063 C 0 0 0 0 0 0 6.7023 4.9177 0.5118 C 0 0 0 0 0 0 8.0830 4.8530 0.4364 N 0 0 0 0 0 0 8.6301 4.0950 0.8165 H 0 0 0 0 0 0 8.5860 5.9471 -0.2329 C 0 0 0 0 0 0 7.4515 6.7361 -0.5855 C 0 0 0 0 0 0 7.7004 7.9390 -1.2884 C 0 0 0 0 0 0 9.0118 8.3331 -1.6259 C 0 0 0 0 0 0 10.1107 7.5297 -1.2668 C 0 0 0 0 0 0 9.8973 6.3291 -0.5649 C 0 0 0 0 0 0 4.9797 8.8942 0.3979 O 0 0 0 0 0 0 -0.7084 11.9061 1.7108 H 0 0 0 0 0 0 -1.6315 10.6833 2.6181 H 0 0 0 0 0 0 -1.5509 12.3449 3.1921 H 0 0 0 0 0 0 2.3162 10.5590 4.7349 H 0 0 0 0 0 0 3.9374 8.8313 4.0709 H 0 0 0 0 0 0 1.5948 8.0034 0.5515 H 0 0 0 0 0 0 -0.0121 9.7082 1.2016 H 0 0 0 0 0 0 3.1838 5.3598 -0.4697 H 0 0 0 0 0 0 1.2454 3.4465 1.7927 H 0 0 0 0 0 0 2.2388 3.6972 0.4104 H 0 0 0 0 0 0 -1.0273 4.1744 1.8491 H 0 0 0 0 0 0 -2.9195 5.2100 0.3645 H 0 0 0 0 0 0 1.3037 5.9619 -2.4221 H 0 0 0 0 0 0 6.1310 4.1364 0.9960 H 0 0 0 0 0 0 6.8693 8.5732 -1.5597 H 0 0 0 0 0 0 9.1737 9.2599 -2.1588 H 0 0 0 0 0 0 11.1140 7.8373 -1.5267 H 0 0 0 0 0 0 10.7357 5.7105 -0.2845 H 0 0 0 0 0 0 4.6122 6.7967 -1.3103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 34 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03867397 > 9_R_14_11_6_10 > 15.153 > 4.78043e-05 > 1 > 9_R_14_11_6_10 > 12_R_13_11_24_53 > 13_S_14_12_42 > 9_R_14_11_6_10 > 12_R_13_11_24_53 > 13_S_14_12_42 > ZINC03867397-1573 $$$$ ZINC03867488 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.3707 0.5206 -2.5449 C 0 0 0 0 0 0 -2.3652 1.0495 -1.5426 C 0 0 0 0 0 0 -2.7891 1.4064 -0.2431 C 0 0 0 0 0 0 -1.8621 1.8967 0.6980 C 0 0 0 0 0 0 -0.5140 2.0215 0.3207 C 0 0 0 0 0 0 -0.0594 1.6668 -0.9826 C 0 0 0 0 0 0 -1.0059 1.1785 -1.9070 C 0 0 0 0 0 0 1.3031 1.8768 -1.1129 N 0 0 0 0 0 0 1.6413 2.3437 0.0863 C 0 0 0 0 0 0 0.6327 2.4518 0.9623 N 0 0 0 0 0 0 0.7411 2.7889 1.9032 H 0 0 0 0 0 0 3.2651 2.8088 0.5638 S 0 0 0 0 0 0 4.1471 2.3793 -0.9786 C 0 0 0 0 0 0 5.6521 2.6444 -0.9546 C 0 0 0 0 0 0 6.3437 2.2332 -1.8831 O 0 0 0 0 0 0 6.1267 3.3173 0.1084 N 0 0 0 0 0 0 7.4558 3.7108 0.4199 C 0 0 0 0 0 0 8.4947 3.7949 -0.5374 C 0 0 0 0 0 0 9.7852 4.2096 -0.1542 C 0 0 0 0 0 0 10.0623 4.5442 1.1918 C 0 0 0 0 0 0 9.0171 4.4867 2.1381 C 0 0 0 0 0 0 7.7263 4.0728 1.7560 C 0 0 0 0 0 0 11.4306 4.9987 1.6161 C 0 0 0 0 0 0 11.5590 5.8012 2.5390 O 0 0 0 0 0 0 12.4390 4.3987 0.9659 N 0 0 0 0 0 0 13.8437 4.5780 1.0604 C 0 0 0 0 0 0 14.4756 5.4990 1.9307 C 0 0 0 0 0 0 15.8783 5.6043 1.9507 C 0 0 0 0 0 0 16.6569 4.7951 1.1047 C 0 0 0 0 0 0 16.0342 3.8795 0.2359 C 0 0 0 0 0 0 14.6219 3.7639 0.2061 C 0 0 0 0 0 0 13.9378 2.8930 -0.6200 O 0 0 0 0 0 0 14.6915 2.0528 -1.4822 C 0 0 0 0 0 0 -4.3507 0.9727 -2.3890 H 0 0 0 0 0 0 -3.0600 0.7416 -3.5666 H 0 0 0 0 0 0 -3.4715 -0.5602 -2.4430 H 0 0 0 0 0 0 -3.8299 1.3035 0.0347 H 0 0 0 0 0 0 -2.1885 2.1691 1.6900 H 0 0 0 0 0 0 -0.6683 0.9062 -2.8949 H 0 0 0 0 0 0 3.9893 1.3224 -1.1966 H 0 0 0 0 0 0 3.7165 2.9424 -1.8073 H 0 0 0 0 0 0 5.4232 3.5182 0.8043 H 0 0 0 0 0 0 8.3223 3.5582 -1.5768 H 0 0 0 0 0 0 10.5527 4.2796 -0.9115 H 0 0 0 0 0 0 9.2095 4.7616 3.1661 H 0 0 0 0 0 0 6.9477 4.0335 2.5038 H 0 0 0 0 0 0 12.1636 3.7059 0.2868 H 0 0 0 0 0 0 13.9106 6.1368 2.5927 H 0 0 0 0 0 0 16.3547 6.3085 2.6176 H 0 0 0 0 0 0 17.7342 4.8775 1.1215 H 0 0 0 0 0 0 16.6652 3.2773 -0.3990 H 0 0 0 0 0 0 14.0113 1.4263 -2.0591 H 0 0 0 0 0 0 15.2825 2.6353 -2.1904 H 0 0 0 0 0 0 15.3503 1.3907 -0.9186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03867488 > -32.1137 > 7.39853e-05 > 1 > ZINC03867488-1574 $$$$ ZINC03867488 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.0669 -1.0637 -2.1538 C 0 0 0 0 0 0 -0.1205 -0.0625 -1.5195 C 0 0 0 0 0 0 1.0819 -0.5217 -0.9369 C 0 0 0 0 0 0 2.0000 0.3663 -0.3363 C 0 0 0 0 0 0 1.6595 1.7145 -0.3490 C 0 0 0 0 0 0 0.4626 2.1790 -0.9329 C 0 0 0 0 0 0 -0.4501 1.3122 -1.5278 C 0 0 0 0 0 0 1.5823 3.9484 -0.1170 C 0 0 0 0 0 0 2.3178 2.8375 0.1398 N 0 0 0 0 0 0 3.2352 2.8809 0.5998 H 0 0 0 0 0 0 1.9845 5.6205 0.2849 S 0 0 0 0 0 0 3.1933 5.6133 1.6481 C 0 0 0 0 0 0 4.5071 4.9352 1.2685 C 0 0 0 0 0 0 4.5518 3.7029 1.2865 O 0 0 0 0 0 0 5.5086 5.7308 0.8619 N 0 0 0 0 0 0 6.8047 5.3520 0.4227 C 0 0 0 0 0 0 7.4662 4.1851 0.8743 C 0 0 0 0 0 0 8.7576 3.8729 0.4055 C 0 0 0 0 0 0 9.4142 4.7285 -0.5091 C 0 0 0 0 0 0 8.7524 5.8929 -0.9531 C 0 0 0 0 0 0 7.4639 6.2095 -0.4822 C 0 0 0 0 0 0 10.7776 4.3967 -1.0477 C 0 0 0 0 0 0 11.0745 4.7076 -2.1989 O 0 0 0 0 0 0 11.6043 3.8261 -0.1586 N 0 0 0 0 0 0 12.9363 3.3567 -0.3001 C 0 0 0 0 0 0 13.6697 3.3842 -1.5112 C 0 0 0 0 0 0 14.9875 2.8936 -1.5506 C 0 0 0 0 0 0 15.5795 2.3726 -0.3868 C 0 0 0 0 0 0 14.8543 2.3397 0.8190 C 0 0 0 0 0 0 13.5258 2.8311 0.8723 C 0 0 0 0 0 0 12.7493 2.8288 2.0155 O 0 0 0 0 0 0 13.3343 2.3549 3.2205 C 0 0 0 0 0 0 -1.0658 -2.0055 -1.6032 H 0 0 0 0 0 0 -2.0918 -0.6911 -2.1670 H 0 0 0 0 0 0 -0.7666 -1.2714 -3.1816 H 0 0 0 0 0 0 1.3085 -1.5814 -0.9518 H 0 0 0 0 0 0 2.9174 -0.0018 0.1039 H 0 0 0 0 0 0 -1.3700 1.6556 -1.9814 H 0 0 0 0 0 0 3.3783 6.6403 1.9654 H 0 0 0 0 0 0 2.7606 5.0970 2.5060 H 0 0 0 0 0 0 5.3004 6.7157 0.7897 H 0 0 0 0 0 0 7.0021 3.5157 1.5835 H 0 0 0 0 0 0 9.2331 2.9639 0.7462 H 0 0 0 0 0 0 9.2411 6.5474 -1.6626 H 0 0 0 0 0 0 6.9879 7.1109 -0.8403 H 0 0 0 0 0 0 11.2355 3.7109 0.7723 H 0 0 0 0 0 0 13.2493 3.7751 -2.4249 H 0 0 0 0 0 0 15.5437 2.9187 -2.4769 H 0 0 0 0 0 0 16.5922 1.9967 -0.4192 H 0 0 0 0 0 0 15.3436 1.9302 1.6891 H 0 0 0 0 0 0 12.6101 2.4397 4.0307 H 0 0 0 0 0 0 13.6165 1.3042 3.1407 H 0 0 0 0 0 0 14.2090 2.9445 3.4988 H 0 0 0 0 0 0 0.4556 3.5641 -0.7717 N 0 3 0 0 0 0 -0.2548 4.2139 -1.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 54 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 54 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03867488 > -9.00924 > 9.67733e-05 > 1 > ZINC03867488-1575 $$$$ ZINC03867492 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.3158 6.7650 11.8981 C 0 0 0 0 0 0 -4.1520 6.4064 10.7585 N 0 0 0 0 0 0 -5.5521 6.4585 10.6643 C 0 0 0 0 0 0 -6.4539 6.8305 11.5179 N 0 0 0 0 0 0 -6.1202 7.3014 12.8419 C 0 0 0 0 0 0 -7.3918 7.6615 13.5853 C 0 0 0 0 0 0 -7.9087 8.9721 13.5137 C 0 0 0 0 0 0 -9.0880 9.3075 14.2076 C 0 0 0 0 0 0 -9.7565 8.3324 14.9731 C 0 0 0 0 0 0 -9.2476 7.0209 15.0411 C 0 0 0 0 0 0 -8.0683 6.6857 14.3472 C 0 0 0 0 0 0 -5.9530 5.8717 9.0076 S 0 0 0 0 0 0 -4.2225 5.6611 8.7202 C 0 0 0 0 0 0 -3.4661 5.9777 9.7045 N 0 0 0 0 0 0 -3.5903 5.0487 7.1563 S 0 0 0 0 0 0 -1.7971 5.0528 7.5015 C 0 0 0 0 0 0 -0.9189 4.5707 6.3456 C 0 0 0 0 0 0 0.2266 4.2004 6.5891 O 0 0 0 0 0 0 -1.4649 4.5816 5.1157 N 0 0 0 0 0 0 -0.8927 4.1985 3.8732 C 0 0 0 0 0 0 0.5042 4.1706 3.6321 C 0 0 0 0 0 0 1.0003 3.7994 2.3662 C 0 0 0 0 0 0 0.1020 3.4640 1.3364 C 0 0 0 0 0 0 -1.2863 3.4972 1.5601 C 0 0 0 0 0 0 -1.7817 3.8702 2.8254 C 0 0 0 0 0 0 0.7121 2.9763 -0.2747 S 0 0 0 0 0 0 2.1800 2.9565 -0.2414 O 0 0 0 0 0 0 -0.0217 3.7054 -1.3166 O 0 0 0 0 0 0 0.2226 1.3533 -0.3797 N 0 0 0 0 0 0 -3.4388 7.8160 12.1565 H 0 0 0 0 0 0 -3.5528 6.1487 12.7644 H 0 0 0 0 0 0 -2.2573 6.6131 11.6806 H 0 0 0 0 0 0 -5.5987 6.5344 13.4150 H 0 0 0 0 0 0 -5.4895 8.1898 12.7988 H 0 0 0 0 0 0 -7.4041 9.7203 12.9200 H 0 0 0 0 0 0 -9.4816 10.3117 14.1486 H 0 0 0 0 0 0 -10.6623 8.5887 15.5029 H 0 0 0 0 0 0 -9.7636 6.2703 15.6218 H 0 0 0 0 0 0 -7.6862 5.6764 14.3939 H 0 0 0 0 0 0 -1.6000 4.4181 8.3665 H 0 0 0 0 0 0 -1.4812 6.0622 7.7666 H 0 0 0 0 0 0 -2.4408 4.8376 5.0957 H 0 0 0 0 0 0 1.2149 4.4376 4.4004 H 0 0 0 0 0 0 2.0646 3.7761 2.1817 H 0 0 0 0 0 0 -1.9575 3.2379 0.7539 H 0 0 0 0 0 0 -2.8505 3.8933 2.9821 H 0 0 0 0 0 0 0.8288 0.7938 0.2158 H 0 0 0 0 0 0 0.3097 1.0615 -1.3506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03867492 > -14.7541 > 9.67997e-05 > 1 > ZINC03867492-1576 $$$$ ZINC03867537 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 11.0654 2.5136 4.1059 C 0 0 0 0 0 0 10.7992 1.5810 3.0333 N 0 0 0 0 0 0 9.5861 1.5456 2.5862 C 0 0 0 0 0 0 9.2297 0.6707 1.5613 N 0 0 0 0 0 0 7.9256 0.5931 1.2322 C 0 0 0 0 0 0 7.4361 -0.2589 0.4850 O 0 0 0 0 0 0 7.0428 1.6600 1.8754 C 0 0 2 0 0 0 6.7920 2.4034 1.1170 H 0 0 0 0 0 0 8.1029 2.4570 3.0907 S 0 0 0 0 0 0 5.7720 1.0508 2.5084 C 0 0 0 0 0 0 4.5905 1.0705 1.5395 C 0 0 0 0 0 0 3.7208 1.9257 1.6820 O 0 0 0 0 0 0 4.5979 0.1359 0.5738 N 0 0 0 0 0 0 3.6502 -0.1006 -0.4564 C 0 0 0 0 0 0 2.2983 0.3143 -0.3892 C 0 0 0 0 0 0 1.4136 0.0233 -1.4459 C 0 0 0 0 0 0 1.8668 -0.6888 -2.5725 C 0 0 0 0 0 0 3.2069 -1.1139 -2.6401 C 0 0 0 0 0 0 4.0928 -0.8239 -1.5844 C 0 0 0 0 0 0 10.1612 -0.2232 1.0068 N 0 0 0 0 0 0 10.7792 -0.0157 -0.2205 C 0 0 0 0 0 0 10.4919 1.0026 -1.0537 C 0 0 0 0 0 0 11.8493 -0.9818 -0.5238 C 0 0 0 0 0 0 11.6541 -2.3616 -0.2898 C 0 0 0 0 0 0 12.6722 -3.2892 -0.5837 C 0 0 0 0 0 0 13.8955 -2.8471 -1.1185 C 0 0 0 0 0 0 14.0992 -1.4754 -1.3632 C 0 0 0 0 0 0 13.0786 -0.5499 -1.0696 C 0 0 0 0 0 0 14.8741 -3.7536 -1.3975 O 0 0 0 0 0 0 10.4816 2.2817 4.9990 H 0 0 0 0 0 0 12.1179 2.4676 4.3872 H 0 0 0 0 0 0 10.8560 3.5435 3.8095 H 0 0 0 0 0 0 5.4836 1.6290 3.3871 H 0 0 0 0 0 0 5.9403 0.0329 2.8636 H 0 0 0 0 0 0 5.4557 -0.4022 0.5044 H 0 0 0 0 0 0 1.9173 0.8516 0.4666 H 0 0 0 0 0 0 0.3845 0.3467 -1.3883 H 0 0 0 0 0 0 1.1863 -0.9107 -3.3821 H 0 0 0 0 0 0 3.5567 -1.6631 -3.5021 H 0 0 0 0 0 0 5.1192 -1.1566 -1.6518 H 0 0 0 0 0 0 10.6729 -0.7757 1.6808 H 0 0 0 0 0 0 11.0191 1.1219 -1.9889 H 0 0 0 0 0 0 9.7294 1.7325 -0.8308 H 0 0 0 0 0 0 10.7133 -2.7180 0.1036 H 0 0 0 0 0 0 12.5121 -4.3422 -0.4035 H 0 0 0 0 0 0 15.0322 -1.1195 -1.7740 H 0 0 0 0 0 0 13.2483 0.5007 -1.2538 H 0 0 0 0 0 0 15.6563 -3.3692 -1.7611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03867537 > 7_R_9_5_10_8 > -13.6143 > 0.000110449 > 1 > 7_R_9_5_10_8 > 7_R_9_5_10_8 > ZINC03867537-1577 $$$$ ZINC03867563 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.6172 -2.8138 11.8868 C 0 0 0 0 0 0 -8.0928 -1.5765 11.4026 C 0 0 0 0 0 0 -8.5474 -1.4646 10.0732 C 0 0 0 0 0 0 -8.5212 -2.6022 9.2451 C 0 0 0 0 0 0 -8.0439 -3.8633 9.7152 C 0 0 0 0 0 0 -7.5926 -3.9489 11.0479 C 0 0 0 0 0 0 -8.0942 -4.8214 8.7211 N 0 0 0 0 0 0 -8.5928 -4.1290 7.7009 C 0 0 0 0 0 0 -8.8648 -2.8268 7.9182 N 0 0 0 0 0 0 -9.3763 -1.8683 6.9511 C 0 0 0 0 0 0 -8.2528 -1.2011 6.1524 C 0 0 0 0 0 0 -8.4231 -0.9572 4.9612 O 0 0 0 0 0 0 -7.1232 -0.9082 6.8164 N 0 0 0 0 0 0 -6.0363 -0.3252 6.2566 N 0 0 0 0 0 0 -5.0055 -0.1649 7.0054 C 0 0 0 0 0 0 -3.7896 0.4413 6.5260 C 0 0 0 0 0 0 -2.6058 0.6965 7.1604 C 0 0 0 0 0 0 -1.7625 1.3108 6.1922 C 0 0 0 0 0 0 -2.4873 1.3875 5.0343 C 0 0 0 0 0 0 -3.7274 0.8592 5.2300 O 0 0 0 0 0 0 -2.1806 1.9093 3.7031 C 0 0 0 0 0 0 -3.1179 1.7905 2.6485 C 0 0 0 0 0 0 -2.8223 2.2884 1.3638 C 0 0 0 0 0 0 -1.5828 2.9100 1.1281 C 0 0 0 0 0 0 -0.6415 3.0410 2.1641 C 0 0 0 0 0 0 -0.9399 2.5401 3.4468 C 0 0 0 0 0 0 -1.1939 3.5686 -0.4901 S 0 0 0 0 0 0 -2.3469 3.3740 -1.3790 O 0 0 0 0 0 0 0.1554 3.1437 -0.8846 O 0 0 0 0 0 0 -1.1077 5.2403 -0.1988 N 0 0 0 0 0 0 -7.2737 -2.8954 12.9095 H 0 0 0 0 0 0 -8.1150 -0.7159 12.0591 H 0 0 0 0 0 0 -8.9243 -0.5221 9.7048 H 0 0 0 0 0 0 -7.2302 -4.8973 11.4147 H 0 0 0 0 0 0 -8.7571 -4.5929 6.7373 H 0 0 0 0 0 0 -9.9577 -1.1045 7.4678 H 0 0 0 0 0 0 -10.0550 -2.3801 6.2672 H 0 0 0 0 0 0 -7.0500 -1.1624 7.7903 H 0 0 0 0 0 0 -5.0103 -0.4872 8.0481 H 0 0 0 0 0 0 -2.3740 0.4696 8.1907 H 0 0 0 0 0 0 -0.7477 1.6543 6.3219 H 0 0 0 0 0 0 -4.0742 1.3121 2.8135 H 0 0 0 0 0 0 -3.5386 2.1940 0.5604 H 0 0 0 0 0 0 0.3033 3.5242 1.9602 H 0 0 0 0 0 0 -0.2030 2.6473 4.2296 H 0 0 0 0 0 0 -2.0519 5.5870 -0.0471 H 0 0 0 0 0 0 -0.6918 5.6787 -1.0169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03867563 > -12.2207 > 0.000112406 > 1 > ZINC03867563-1578 $$$$ ZINC03867563 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.3626 -5.9163 8.9705 C 0 0 0 0 0 0 -6.5667 -4.8517 9.4437 C 0 0 0 0 0 0 -7.0209 -3.5160 9.3957 C 0 0 0 0 0 0 -8.2871 -3.2994 8.8575 C 0 0 0 0 0 0 -9.0786 -4.3641 8.3726 C 0 0 0 0 0 0 -8.6445 -5.6876 8.4219 C 0 0 0 0 0 0 -10.2174 -2.4422 8.0348 C 0 0 0 0 0 0 -9.0408 -2.1395 8.6477 N 0 0 0 0 0 0 -8.4644 -0.8231 8.9915 C 0 0 0 0 0 0 -7.4626 -0.3343 7.9344 C 0 0 0 0 0 0 -7.1671 -1.0697 6.9928 O 0 0 0 0 0 0 -6.9473 0.8918 8.1061 N 0 0 0 0 0 0 -6.0166 1.4246 7.2769 N 0 0 0 0 0 0 -5.5949 2.6139 7.5193 C 0 0 0 0 0 0 -4.5930 3.2497 6.7010 C 0 0 0 0 0 0 -4.0199 4.4887 6.7766 C 0 0 0 0 0 0 -3.0836 4.5577 5.7060 C 0 0 0 0 0 0 -3.1497 3.3587 5.0503 C 0 0 0 0 0 0 -4.0718 2.5560 5.6505 O 0 0 0 0 0 0 -2.4429 2.8134 3.8930 C 0 0 0 0 0 0 -2.7930 1.5467 3.3661 C 0 0 0 0 0 0 -2.1039 1.0143 2.2587 C 0 0 0 0 0 0 -1.0559 1.7454 1.6735 C 0 0 0 0 0 0 -0.6958 3.0076 2.1801 C 0 0 0 0 0 0 -1.3890 3.5380 3.2868 C 0 0 0 0 0 0 -0.1925 1.0550 0.2660 S 0 0 0 0 0 0 0.1196 -0.3565 0.5246 O 0 0 0 0 0 0 0.8435 2.0009 -0.1689 O 0 0 0 0 0 0 -1.3818 1.0742 -0.9470 N 0 0 0 0 0 0 -6.9722 -6.9268 9.0205 H 0 0 0 0 0 0 -5.5812 -5.0619 9.8422 H 0 0 0 0 0 0 -6.3939 -2.7040 9.7338 H 0 0 0 0 0 0 -9.2377 -6.5113 8.0503 H 0 0 0 0 0 0 -10.9722 -1.7323 7.7122 H 0 0 0 0 0 0 -7.9852 -0.8879 9.9692 H 0 0 0 0 0 0 -9.2818 -0.1058 9.0755 H 0 0 0 0 0 0 -7.2308 1.4659 8.8855 H 0 0 0 0 0 0 -5.9796 3.1925 8.3604 H 0 0 0 0 0 0 -4.2407 5.2511 7.5095 H 0 0 0 0 0 0 -2.4368 5.3814 5.4444 H 0 0 0 0 0 0 -3.5928 0.9678 3.8073 H 0 0 0 0 0 0 -2.3645 0.0473 1.8528 H 0 0 0 0 0 0 0.1127 3.5586 1.7213 H 0 0 0 0 0 0 -1.0945 4.5058 3.6669 H 0 0 0 0 0 0 -1.5154 2.0359 -1.2500 H 0 0 0 0 0 0 -1.0496 0.5006 -1.7188 H 0 0 0 0 0 0 -10.2578 -3.7969 7.8806 N 0 3 0 0 0 0 -11.0256 -4.2854 7.4384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 47 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03867563 > 24.9984 > 0.000192868 > 1 > ZINC03867563-1579 $$$$ ZINC03867606 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.5803 -3.1622 -1.4712 C 0 0 0 0 0 0 4.6564 -2.5638 -0.0607 C 0 0 0 0 0 0 4.2834 -1.1592 -0.0527 N 0 0 0 0 0 0 5.1208 -0.1028 -0.0111 C 0 0 0 0 0 0 4.5324 1.0948 -0.0143 N 0 0 0 0 0 0 3.1820 0.7588 -0.0741 C 0 0 0 0 0 0 3.0153 -0.5832 -0.0867 C 0 0 0 0 0 0 1.6984 -1.2156 -0.1190 C 0 0 0 0 0 0 1.5782 -2.4415 -0.0558 O 0 0 0 0 0 0 0.6584 -0.3411 -0.2170 N 0 0 0 0 0 0 0.7788 1.0322 -0.1867 C 0 0 0 0 0 0 -0.2234 1.7507 -0.2583 O 0 0 0 0 0 0 2.0324 1.5852 -0.0945 N 0 0 0 0 0 0 2.2096 3.0338 0.0829 C 0 0 0 0 0 0 1.6829 3.5445 1.4160 C 0 0 0 0 0 0 0.5544 4.3891 1.4686 C 0 0 0 0 0 0 0.0711 4.8460 2.7102 C 0 0 0 0 0 0 0.7148 4.4617 3.9025 C 0 0 0 0 0 0 1.8417 3.6183 3.8531 C 0 0 0 0 0 0 2.3241 3.1598 2.6119 C 0 0 0 0 0 0 -0.7054 -0.9108 -0.2727 C 0 0 0 0 0 0 -1.1755 -1.0575 -1.7243 C 0 0 0 0 0 0 -0.3589 -0.9803 -2.6427 O 0 0 0 0 0 0 -2.4879 -1.2917 -1.8908 N 0 0 0 0 0 0 -3.2180 -1.4646 -3.0975 C 0 0 0 0 0 0 -2.7904 -0.9584 -4.3481 C 0 0 0 0 0 0 -3.5770 -1.1497 -5.5010 C 0 0 0 0 0 0 -4.8019 -1.8507 -5.4247 C 0 0 0 0 0 0 -5.2409 -2.3273 -4.1720 C 0 0 0 0 0 0 -4.4561 -2.1362 -3.0181 C 0 0 0 0 0 0 -5.6570 -2.0544 -6.6409 C 0 0 0 0 0 0 -6.8782 -2.1234 -6.5758 O 0 0 0 0 0 0 -5.0112 -2.2325 -7.7858 N 0 0 0 0 0 0 5.2407 -2.6369 -2.1616 H 0 0 0 0 0 0 4.8736 -4.2121 -1.4632 H 0 0 0 0 0 0 3.5673 -3.1083 -1.8717 H 0 0 0 0 0 0 5.6698 -2.6601 0.3312 H 0 0 0 0 0 0 4.0072 -3.1094 0.6250 H 0 0 0 0 0 0 6.1953 -0.2136 0.0232 H 0 0 0 0 0 0 3.2576 3.3218 -0.0026 H 0 0 0 0 0 0 1.7039 3.5513 -0.7339 H 0 0 0 0 0 0 0.0486 4.6779 0.5583 H 0 0 0 0 0 0 -0.7958 5.4897 2.7464 H 0 0 0 0 0 0 0.3440 4.8137 4.8541 H 0 0 0 0 0 0 2.3374 3.3245 4.7668 H 0 0 0 0 0 0 3.1914 2.5156 2.5759 H 0 0 0 0 0 0 -0.7676 -1.8889 0.2070 H 0 0 0 0 0 0 -1.4180 -0.2954 0.2793 H 0 0 0 0 0 0 -3.0206 -1.4001 -1.0432 H 0 0 0 0 0 0 -1.8672 -0.4060 -4.4430 H 0 0 0 0 0 0 -3.2356 -0.7370 -6.4385 H 0 0 0 0 0 0 -6.1879 -2.8441 -4.0986 H 0 0 0 0 0 0 -4.8166 -2.5172 -2.0739 H 0 0 0 0 0 0 -4.0056 -2.2381 -7.7948 H 0 0 0 0 0 0 -5.5577 -2.4028 -8.6136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03867606 > -62.2423 > 9.32028e-05 > 1 > ZINC03867606-1580 $$$$ ZINC03867606 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.3850 -2.4889 -0.7382 C 0 0 0 0 0 0 4.0608 -2.3439 0.7523 C 0 0 0 0 0 0 3.3487 -1.0890 1.0296 N 0 0 0 0 0 0 3.9768 0.0249 1.4616 C 0 0 0 0 0 0 1.8174 0.4813 1.2468 C 0 0 0 0 0 0 2.0119 -0.8013 0.8904 C 0 0 0 0 0 0 0.8611 -1.6304 0.4231 C 0 0 0 0 0 0 1.0272 -2.8119 0.1201 O 0 0 0 0 0 0 -0.3287 -0.9716 0.3622 N 0 0 0 0 0 0 -0.5456 0.3144 0.7982 C 0 0 0 0 0 0 -1.6809 0.7882 0.8311 O 0 0 0 0 0 0 0.5228 1.0717 1.2029 N 0 0 0 0 0 0 0.2617 2.4655 1.6342 C 0 0 0 0 0 0 1.4744 3.3810 1.6738 C 0 0 0 0 0 0 2.0421 3.7546 2.9111 C 0 0 0 0 0 0 3.2067 4.5454 2.9416 C 0 0 0 0 0 0 3.8033 4.9684 1.7384 C 0 0 0 0 0 0 3.2315 4.6086 0.5032 C 0 0 0 0 0 0 2.0670 3.8180 0.4694 C 0 0 0 0 0 0 -1.4835 -1.7139 -0.1959 C 0 0 0 0 0 0 -1.6106 -1.4122 -1.6945 C 0 0 0 0 0 0 -0.7038 -0.7932 -2.2549 O 0 0 0 0 0 0 -2.7334 -1.8388 -2.2946 N 0 0 0 0 0 0 -3.1309 -1.6858 -3.6505 C 0 0 0 0 0 0 -2.2211 -1.4900 -4.7176 C 0 0 0 0 0 0 -2.6911 -1.3607 -6.0398 C 0 0 0 0 0 0 -4.0740 -1.4413 -6.3196 C 0 0 0 0 0 0 -4.9778 -1.6369 -5.2549 C 0 0 0 0 0 0 -4.5104 -1.7688 -3.9334 C 0 0 0 0 0 0 -4.5971 -1.2780 -7.7167 C 0 0 0 0 0 0 -5.6913 -0.7784 -7.9448 O 0 0 0 0 0 0 -3.8418 -1.7708 -8.6894 N 0 0 0 0 0 0 5.0147 -1.6743 -1.0969 H 0 0 0 0 0 0 4.9173 -3.4222 -0.9271 H 0 0 0 0 0 0 3.4789 -2.5068 -1.3452 H 0 0 0 0 0 0 4.9770 -2.3712 1.3452 H 0 0 0 0 0 0 3.4458 -3.1784 1.0943 H 0 0 0 0 0 0 5.0365 0.1279 1.6476 H 0 0 0 0 0 0 -0.4574 2.9435 0.9635 H 0 0 0 0 0 0 -0.2182 2.4479 2.6148 H 0 0 0 0 0 0 1.5880 3.4464 3.8438 H 0 0 0 0 0 0 3.6345 4.8471 3.8886 H 0 0 0 0 0 0 4.6869 5.5924 1.7630 H 0 0 0 0 0 0 3.6787 4.9561 -0.4188 H 0 0 0 0 0 0 1.6312 3.5541 -0.4854 H 0 0 0 0 0 0 -1.3933 -2.7942 -0.0679 H 0 0 0 0 0 0 -2.4184 -1.4583 0.3064 H 0 0 0 0 0 0 -3.4236 -2.2653 -1.6967 H 0 0 0 0 0 0 -1.1564 -1.4355 -4.5471 H 0 0 0 0 0 0 -1.9806 -1.1845 -6.8338 H 0 0 0 0 0 0 -6.0393 -1.6838 -5.4577 H 0 0 0 0 0 0 -5.2303 -1.9194 -3.1421 H 0 0 0 0 0 0 -2.9800 -2.2399 -8.4717 H 0 0 0 0 0 0 -4.1902 -1.7014 -9.6320 H 0 0 0 0 0 0 3.0435 0.9881 1.5984 N 0 3 0 0 0 0 3.2186 1.9553 1.8673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 38 1 0 0 0 4 55 2 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 5 55 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03867606 > -40.3793 > 0.000108348 > 1 > ZINC03867606-1581 $$$$ ZINC03867649 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.3763 -0.5493 -1.4168 C 0 0 0 0 0 0 5.2206 0.1527 -0.7322 C 0 0 0 0 0 0 3.9596 -0.2678 -0.6013 C 0 0 0 0 0 0 3.2317 0.7460 0.1733 C 0 0 0 0 0 0 2.0588 0.7255 0.5846 O 0 0 0 0 0 0 4.1259 1.7320 0.4007 N 0 0 0 0 0 0 5.3671 1.3749 -0.1289 N 0 0 0 0 0 0 6.1001 2.4954 -0.7143 C 0 0 0 0 0 0 3.9423 2.8473 1.2630 C 0 0 0 0 0 0 4.8635 3.0975 2.3034 C 0 0 0 0 0 0 4.6877 4.2072 3.1526 C 0 0 0 0 0 0 3.5968 5.0770 2.9606 C 0 0 0 0 0 0 2.6810 4.8387 1.9175 C 0 0 0 0 0 0 2.8528 3.7268 1.0700 C 0 0 0 0 0 0 3.4366 -1.4743 -1.0646 N 0 0 0 0 0 0 2.1497 -1.8285 -0.9607 C 0 0 0 0 0 0 1.1767 -1.1485 -1.7206 C 0 0 0 0 0 0 -0.1818 -1.2738 -1.3856 C 0 0 0 0 0 0 -0.5536 -2.0748 -0.2860 C 0 0 0 0 0 0 0.4034 -2.8839 0.3613 C 0 0 0 0 0 0 1.7621 -2.7660 0.0154 C 0 0 0 0 0 0 -1.8685 -1.8602 0.3486 C 0 0 0 0 0 0 -2.1581 -0.9017 1.1794 N 0 0 0 0 0 0 -1.0174 -0.1238 1.3547 N 0 0 0 0 0 0 -0.9844 0.9168 2.2026 C 0 0 0 0 0 0 -2.1268 1.9890 3.5729 H 0 0 0 0 0 0 0.1321 1.6312 2.3258 N 0 0 0 0 0 0 6.4642 -1.5730 -1.0528 H 0 0 0 0 0 0 6.2143 -0.5813 -2.4945 H 0 0 0 0 0 0 7.3255 -0.0491 -1.2243 H 0 0 0 0 0 0 6.7855 2.1615 -1.4933 H 0 0 0 0 0 0 5.4244 3.2236 -1.1651 H 0 0 0 0 0 0 6.6905 3.0038 0.0485 H 0 0 0 0 0 0 5.7058 2.4367 2.4546 H 0 0 0 0 0 0 5.3961 4.3963 3.9472 H 0 0 0 0 0 0 3.4727 5.9356 3.6063 H 0 0 0 0 0 0 1.8578 5.5209 1.7587 H 0 0 0 0 0 0 2.1578 3.5624 0.2590 H 0 0 0 0 0 0 4.1069 -2.2054 -1.2602 H 0 0 0 0 0 0 1.4790 -0.4494 -2.4880 H 0 0 0 0 0 0 -0.9119 -0.6615 -1.8972 H 0 0 0 0 0 0 0.1229 -3.5087 1.1983 H 0 0 0 0 0 0 2.5071 -3.3032 0.5858 H 0 0 0 0 0 0 -2.6540 -2.5762 0.1003 H 0 0 0 0 0 0 -0.1903 -0.3741 0.8177 H 0 0 0 0 0 0 0.9468 1.3817 1.7462 H 0 0 0 0 0 0 0.2400 2.4057 2.9621 H 0 0 0 0 0 0 -2.0675 1.2274 2.9158 N 0 3 0 0 0 0 -2.8798 0.6383 2.7677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 27 1 0 0 0 25 48 2 0 0 0 26 48 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03867649 > 34.2784 > 9.78776e-05 > 1 > ZINC03867649-1582 $$$$ ZINC03867670 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6145 -1.8260 -0.2714 C 0 0 0 0 0 0 -2.3163 -0.4840 0.3292 C 0 0 0 0 0 0 -1.2103 -0.0808 1.1372 C 0 0 0 0 0 0 -1.4812 1.2293 1.4312 C 0 0 0 0 0 0 -2.6673 1.5592 0.7919 N 0 0 0 0 0 0 -3.1839 0.4939 0.1450 N 0 0 0 0 0 0 -3.3654 2.7904 0.7694 C 0 0 0 0 0 0 -4.7554 2.8144 1.0141 C 0 0 0 0 0 0 -5.4592 4.0348 0.9965 C 0 0 0 0 0 0 -4.7769 5.2371 0.7266 C 0 0 0 0 0 0 -3.3924 5.2176 0.4680 C 0 0 0 0 0 0 -2.6888 3.9968 0.4862 C 0 0 0 0 0 0 -0.7097 2.1939 2.2755 C 0 0 0 0 0 0 -0.0804 -0.8448 1.5981 C 0 0 0 0 0 0 0.8270 -1.5559 0.8929 C 0 0 0 0 0 0 0.9134 -1.6449 -0.5777 C 0 0 0 0 0 0 0.2592 -0.9755 -1.3742 O 0 0 0 0 0 0 1.8385 -2.5421 -0.9454 O 0 0 0 0 0 0 2.0892 -2.7554 -2.3350 C 0 0 0 0 0 0 3.1624 -3.8319 -2.5253 C 0 0 0 0 0 0 3.5933 -4.0539 -3.6547 O 0 0 0 0 0 0 3.5760 -4.4683 -1.4147 N 0 0 0 0 0 0 4.5436 -5.4967 -1.2592 C 0 0 0 0 0 0 4.9870 -6.3234 -2.3191 C 0 0 0 0 0 0 5.9382 -7.3355 -2.0833 C 0 0 0 0 0 0 6.4648 -7.5368 -0.7872 C 0 0 0 0 0 0 6.0008 -6.7304 0.2727 C 0 0 0 0 0 0 5.0494 -5.7185 0.0389 C 0 0 0 0 0 0 7.4696 -8.6178 -0.5162 C 0 0 0 0 0 0 7.5341 -9.1918 0.5639 O 0 0 0 0 0 0 8.3372 -8.8667 -1.4882 N 0 0 0 0 0 0 -3.6673 -2.0831 -0.1559 H 0 0 0 0 0 0 -2.0275 -2.6120 0.2015 H 0 0 0 0 0 0 -2.3858 -1.8307 -1.3369 H 0 0 0 0 0 0 -5.2780 1.8897 1.2134 H 0 0 0 0 0 0 -6.5228 4.0453 1.1850 H 0 0 0 0 0 0 -5.3176 6.1725 0.7087 H 0 0 0 0 0 0 -2.8712 6.1378 0.2475 H 0 0 0 0 0 0 -1.6319 3.9861 0.2667 H 0 0 0 0 0 0 -0.0503 2.8034 1.6585 H 0 0 0 0 0 0 -1.3762 2.8571 2.8271 H 0 0 0 0 0 0 -0.0937 1.6692 3.0049 H 0 0 0 0 0 0 0.0484 -0.8864 2.6693 H 0 0 0 0 0 0 1.5771 -2.1004 1.4467 H 0 0 0 0 0 0 1.1789 -3.0758 -2.8452 H 0 0 0 0 0 0 2.4285 -1.8319 -2.8080 H 0 0 0 0 0 0 3.1573 -4.1099 -0.5698 H 0 0 0 0 0 0 4.6010 -6.2097 -3.3212 H 0 0 0 0 0 0 6.2446 -7.9640 -2.9061 H 0 0 0 0 0 0 6.3802 -6.8913 1.2724 H 0 0 0 0 0 0 4.7171 -5.1139 0.8700 H 0 0 0 0 0 0 8.3011 -8.3311 -2.3387 H 0 0 0 0 0 0 9.0426 -9.5653 -1.3227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03867670 > -22.3287 > 0.000125433 > 1 > ZINC03867670-1583 $$$$ ZINC03867690 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5859 9.3283 -3.6231 C 0 0 0 0 0 0 1.0255 9.1601 -2.7162 S 0 0 0 0 0 0 1.4391 7.7723 -1.6268 C 0 0 0 0 0 0 0.2581 7.4100 -0.7143 C 0 0 0 0 0 0 0.5644 6.2512 0.2516 C 0 0 1 0 0 0 1.4473 6.5247 0.8332 H 0 0 0 0 0 0 -0.5583 5.9689 1.2051 C 0 0 0 0 0 0 -0.3251 5.7184 2.5039 N 0 0 0 0 0 0 0.5967 5.6665 2.9094 H 0 0 0 0 0 0 -1.5397 5.3967 3.0797 C 0 0 0 0 0 0 -1.9477 5.0489 4.3790 C 0 0 0 0 0 0 -3.3093 4.7688 4.6128 C 0 0 0 0 0 0 -4.2394 4.8351 3.5529 C 0 0 0 0 0 0 -3.8162 5.1797 2.2507 C 0 0 0 0 0 0 -2.4602 5.4656 1.9929 C 0 0 0 0 0 0 -1.8215 5.8065 0.8127 N 0 0 0 0 0 0 0.8313 5.0070 -0.4570 N 0 0 0 0 0 0 1.3852 3.9248 0.1031 C 0 0 0 0 0 0 1.9339 3.9741 1.2050 O 0 0 0 0 0 0 1.2951 2.7031 -0.6942 C 0 0 0 0 0 0 0.6588 2.6073 -1.8781 C 0 0 0 0 0 0 0.6007 1.2904 -2.6267 C 0 0 0 0 0 0 1.2911 0.1011 -1.9408 C 0 0 0 0 0 0 1.2772 -0.9856 -2.5166 O 0 0 0 0 0 0 1.8923 0.3084 -0.7366 N 0 0 0 0 0 0 1.9077 1.5916 -0.1425 N 0 0 0 0 0 0 2.5647 -0.7094 0.0004 C 0 0 0 0 0 0 1.9546 -1.9615 0.2463 C 0 0 0 0 0 0 2.6187 -2.9408 1.0104 C 0 0 0 0 0 0 3.8946 -2.6750 1.5426 C 0 0 0 0 0 0 4.5063 -1.4284 1.3107 C 0 0 0 0 0 0 3.8430 -0.4484 0.5465 C 0 0 0 0 0 0 2.5137 10.1427 -4.3443 H 0 0 0 0 0 0 3.4060 9.5472 -2.9390 H 0 0 0 0 0 0 2.8169 8.4103 -4.1638 H 0 0 0 0 0 0 2.3097 8.0416 -1.0277 H 0 0 0 0 0 0 1.7240 6.9189 -2.2429 H 0 0 0 0 0 0 -0.6162 7.1671 -1.3201 H 0 0 0 0 0 0 -0.0200 8.2883 -0.1300 H 0 0 0 0 0 0 -1.2332 4.9966 5.1860 H 0 0 0 0 0 0 -3.6441 4.5006 5.6061 H 0 0 0 0 0 0 -5.2824 4.6178 3.7386 H 0 0 0 0 0 0 -4.5218 5.2271 1.4365 H 0 0 0 0 0 0 0.3273 4.8726 -1.3163 H 0 0 0 0 0 0 0.1562 3.4389 -2.3477 H 0 0 0 0 0 0 -0.4445 1.0272 -2.7883 H 0 0 0 0 0 0 1.0511 1.4254 -3.6098 H 0 0 0 0 0 0 2.2685 1.6780 0.8003 H 0 0 0 0 0 0 0.9743 -2.1771 -0.1545 H 0 0 0 0 0 0 2.1470 -3.8968 1.1859 H 0 0 0 0 0 0 4.4040 -3.4281 2.1267 H 0 0 0 0 0 0 5.4866 -1.2247 1.7164 H 0 0 0 0 0 0 4.3285 0.5002 0.3686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03867690 > 5_S_17_7_4_6 > -28.0175 > 0.000107571 > 1 > 5_S_17_7_4_6 > 5_S_17_7_4_6 > ZINC03867690-1584 $$$$ ZINC03867690 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.8781 8.6784 -4.3759 C 0 0 0 0 0 0 0.3918 8.4761 -3.3551 S 0 0 0 0 0 0 1.0186 7.3595 -2.0780 C 0 0 0 0 0 0 -0.0872 7.0619 -1.0528 C 0 0 0 0 0 0 0.3382 6.1229 0.0953 C 0 0 1 0 0 0 1.2184 6.5637 0.5687 H 0 0 0 0 0 0 -0.7234 6.0331 1.1715 C 0 0 0 0 0 0 -0.6452 5.2954 2.3109 N 0 0 0 0 0 0 0.1529 4.6771 2.4811 H 0 0 0 0 0 0 -1.7967 5.4519 3.0723 C 0 0 0 0 0 0 -2.1809 4.9059 4.2924 C 0 0 0 0 0 0 -3.4477 5.2898 4.7839 C 0 0 0 0 0 0 -4.2759 6.1800 4.0673 C 0 0 0 0 0 0 -3.8744 6.7241 2.8272 C 0 0 0 0 0 0 -2.6239 6.3379 2.3539 C 0 0 0 0 0 0 0.7670 4.8293 -0.4454 N 0 0 0 0 0 0 1.2220 3.7614 0.2265 C 0 0 0 0 0 0 1.3898 3.7897 1.4468 O 0 0 0 0 0 0 1.5062 2.5907 -0.6008 C 0 0 0 0 0 0 1.2366 2.5060 -1.9191 C 0 0 0 0 0 0 1.5519 1.2464 -2.7016 C 0 0 0 0 0 0 2.1624 0.0924 -1.8926 C 0 0 0 0 0 0 2.4235 -0.9524 -2.4831 O 0 0 0 0 0 0 2.3871 0.2847 -0.5638 N 0 0 0 0 0 0 2.0768 1.5153 0.0602 N 0 0 0 0 0 0 2.9569 -0.7010 0.2922 C 0 0 0 0 0 0 2.4409 -2.0170 0.3386 C 0 0 0 0 0 0 2.9905 -2.9669 1.2213 C 0 0 0 0 0 0 4.0546 -2.6082 2.0704 C 0 0 0 0 0 0 4.5698 -1.2985 2.0363 C 0 0 0 0 0 0 4.0210 -0.3472 1.1541 C 0 0 0 0 0 0 1.6684 9.3425 -5.2152 H 0 0 0 0 0 0 2.6913 9.1125 -3.7936 H 0 0 0 0 0 0 2.2077 7.7189 -4.7751 H 0 0 0 0 0 0 1.8786 7.8236 -1.5926 H 0 0 0 0 0 0 1.3723 6.4477 -2.5604 H 0 0 0 0 0 0 -0.9566 6.6508 -1.5691 H 0 0 0 0 0 0 -0.4009 8.0203 -0.6356 H 0 0 0 0 0 0 -1.5549 4.2227 4.8508 H 0 0 0 0 0 0 -3.7943 4.8938 5.7315 H 0 0 0 0 0 0 -5.2412 6.4483 4.4808 H 0 0 0 0 0 0 -4.5239 7.4031 2.2914 H 0 0 0 0 0 0 0.6905 4.7081 -1.4430 H 0 0 0 0 0 0 0.7857 3.3032 -2.4893 H 0 0 0 0 0 0 0.6361 0.8832 -3.1680 H 0 0 0 0 0 0 2.2411 1.4955 -3.5085 H 0 0 0 0 0 0 2.2316 1.5803 1.0587 H 0 0 0 0 0 0 1.6259 -2.3070 -0.3094 H 0 0 0 0 0 0 2.5979 -3.9735 1.2421 H 0 0 0 0 0 0 4.4794 -3.3406 2.7425 H 0 0 0 0 0 0 5.3924 -1.0275 2.6824 H 0 0 0 0 0 0 4.4375 0.6489 1.1289 H 0 0 0 0 0 0 -1.9322 6.6695 1.1899 N 0 3 0 0 0 0 -2.2584 7.2878 0.4572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 53 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03867690 > 5_S_16_7_4_6 > 6.28345 > 5.86157e-05 > 1 > 5_S_16_7_4_6 > 5_S_16_7_4_6 > ZINC03867690-1585 $$$$ ZINC03867692 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.1178 0.5823 -5.1374 C 0 0 0 0 0 0 0.0047 0.0787 -3.8063 S 0 0 0 0 0 0 -0.8310 0.8464 -2.3928 C 0 0 0 0 0 0 -0.0949 0.5430 -1.0799 C 0 0 0 0 0 0 -0.6534 1.2950 0.1435 C 0 0 2 0 0 0 -0.6224 2.3726 -0.0312 H 0 0 0 0 0 0 0.1310 0.9863 1.3822 C 0 0 0 0 0 0 1.1737 1.7444 1.7592 N 0 0 0 0 0 0 1.5024 2.5588 1.2666 H 0 0 0 0 0 0 1.6806 1.1878 2.9196 C 0 0 0 0 0 0 2.7441 1.5145 3.7785 C 0 0 0 0 0 0 2.9833 0.7019 4.9051 C 0 0 0 0 0 0 2.1638 -0.4191 5.1586 C 0 0 0 0 0 0 1.0983 -0.7374 4.2886 C 0 0 0 0 0 0 0.8396 0.0603 3.1559 C 0 0 0 0 0 0 -0.1345 -0.0550 2.1782 N 0 0 0 0 0 0 -2.0046 0.8794 0.4738 N 0 0 0 0 0 0 -3.1363 1.4872 0.1138 C 0 0 0 0 0 0 -3.1417 2.4345 -0.6718 O 0 0 0 0 0 0 -4.3475 0.9388 0.7208 C 0 0 0 0 0 0 -4.3676 -0.0914 1.5892 C 0 0 0 0 0 0 -5.6750 -0.6006 2.1632 C 0 0 0 0 0 0 -6.9421 0.1268 1.6863 C 0 0 0 0 0 0 -8.0258 -0.2472 2.1321 O 0 0 0 0 0 0 -6.8054 1.1520 0.8002 N 0 0 0 0 0 0 -5.5289 1.5519 0.3419 N 0 0 0 0 0 0 -7.8981 1.9112 0.2899 C 0 0 0 0 0 0 -9.0418 1.2787 -0.2510 C 0 0 0 0 0 0 -10.0947 2.0457 -0.7868 C 0 0 0 0 0 0 -10.0109 3.4510 -0.7945 C 0 0 0 0 0 0 -8.8727 4.0894 -0.2661 C 0 0 0 0 0 0 -7.8192 3.3232 0.2702 C 0 0 0 0 0 0 -1.1741 1.6692 -5.2012 H 0 0 0 0 0 0 -0.7618 0.1991 -6.0939 H 0 0 0 0 0 0 -2.1201 0.1911 -4.9617 H 0 0 0 0 0 0 -1.8555 0.4757 -2.3497 H 0 0 0 0 0 0 -0.8865 1.9232 -2.5571 H 0 0 0 0 0 0 -0.1118 -0.5315 -0.8917 H 0 0 0 0 0 0 0.9560 0.8090 -1.1991 H 0 0 0 0 0 0 3.3705 2.3714 3.5836 H 0 0 0 0 0 0 3.7972 0.9358 5.5788 H 0 0 0 0 0 0 2.3535 -1.0387 6.0246 H 0 0 0 0 0 0 0.4713 -1.5941 4.4791 H 0 0 0 0 0 0 -2.0263 0.1535 1.1784 H 0 0 0 0 0 0 -3.4748 -0.6030 1.9177 H 0 0 0 0 0 0 -5.7765 -1.6573 1.9172 H 0 0 0 0 0 0 -5.6303 -0.5292 3.2498 H 0 0 0 0 0 0 -5.4763 2.2775 -0.3629 H 0 0 0 0 0 0 -9.1173 0.2006 -0.2527 H 0 0 0 0 0 0 -10.9674 1.5530 -1.1901 H 0 0 0 0 0 0 -10.8206 4.0384 -1.2033 H 0 0 0 0 0 0 -8.8089 5.1678 -0.2686 H 0 0 0 0 0 0 -6.9564 3.8268 0.6814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03867692 > 5_R_17_7_4_6 > -28.596 > 0.000110631 > 1 > 5_R_17_7_4_6 > 5_R_17_7_4_6 > ZINC03867692-1586 $$$$ ZINC03867692 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2403 -2.1242 -4.9281 C 0 0 0 0 0 0 0.4325 -2.1352 -3.2431 S 0 0 0 0 0 0 -0.4378 -0.7185 -2.5315 C 0 0 0 0 0 0 0.0075 -0.5066 -1.0758 C 0 0 0 0 0 0 -0.6654 0.6870 -0.3664 C 0 0 2 0 0 0 -0.4844 1.5743 -0.9773 H 0 0 0 0 0 0 -0.0389 0.9654 0.9837 C 0 0 0 0 0 0 -0.4015 1.9539 1.8438 N 0 0 0 0 0 0 -1.2049 2.5555 1.6415 H 0 0 0 0 0 0 0.3897 1.9205 2.9853 C 0 0 0 0 0 0 0.3963 2.7100 4.1303 C 0 0 0 0 0 0 1.3566 2.3864 5.1137 C 0 0 0 0 0 0 2.2579 1.3147 4.9372 C 0 0 0 0 0 0 2.2375 0.5189 3.7704 C 0 0 0 0 0 0 1.2866 0.8482 2.8091 C 0 0 0 0 0 0 -2.1192 0.4994 -0.3356 N 0 0 0 0 0 0 -3.0495 1.3198 0.1747 C 0 0 0 0 0 0 -2.7517 2.4154 0.6531 O 0 0 0 0 0 0 -4.4195 0.8158 0.1012 C 0 0 0 0 0 0 -4.7578 -0.4059 -0.3585 C 0 0 0 0 0 0 -6.2068 -0.8484 -0.4083 C 0 0 0 0 0 0 -7.2374 0.1840 0.0717 C 0 0 0 0 0 0 -8.4245 -0.1301 0.0470 O 0 0 0 0 0 0 -6.7853 1.3915 0.5082 N 0 0 0 0 0 0 -5.4024 1.6876 0.5410 N 0 0 0 0 0 0 -7.6385 2.4321 0.9757 C 0 0 0 0 0 0 -8.7498 2.8645 0.2153 C 0 0 0 0 0 0 -9.5582 3.9227 0.6738 C 0 0 0 0 0 0 -9.2592 4.5627 1.8914 C 0 0 0 0 0 0 -8.1507 4.1439 2.6515 C 0 0 0 0 0 0 -7.3408 3.0859 2.1940 C 0 0 0 0 0 0 -0.0074 -1.1856 -5.4317 H 0 0 0 0 0 0 0.1929 -2.9389 -5.5096 H 0 0 0 0 0 0 -1.3227 -2.2541 -4.9141 H 0 0 0 0 0 0 -1.5104 -0.9037 -2.5984 H 0 0 0 0 0 0 -0.2239 0.1669 -3.1322 H 0 0 0 0 0 0 -0.1641 -1.4234 -0.5088 H 0 0 0 0 0 0 1.0878 -0.3520 -1.0926 H 0 0 0 0 0 0 -0.2891 3.5341 4.2768 H 0 0 0 0 0 0 1.4051 2.9718 6.0246 H 0 0 0 0 0 0 2.9792 1.1004 5.7173 H 0 0 0 0 0 0 2.9348 -0.2998 3.6540 H 0 0 0 0 0 0 -2.4721 -0.3622 -0.7214 H 0 0 0 0 0 0 -4.0415 -1.1316 -0.7106 H 0 0 0 0 0 0 -6.4564 -1.1218 -1.4336 H 0 0 0 0 0 0 -6.3222 -1.7478 0.1965 H 0 0 0 0 0 0 -5.1402 2.6381 0.7721 H 0 0 0 0 0 0 -8.9923 2.3815 -0.7207 H 0 0 0 0 0 0 -10.4115 4.2399 0.0913 H 0 0 0 0 0 0 -9.8845 5.3710 2.2439 H 0 0 0 0 0 0 -7.9276 4.6316 3.5895 H 0 0 0 0 0 0 -6.5023 2.7664 2.7947 H 0 0 0 0 0 0 0.9895 0.2831 1.5699 N 0 3 0 0 0 0 1.4548 -0.5118 1.1491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 53 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03867692 > 5_R_16_7_4_6 > 6.40047 > 5.52369e-05 > 1 > 5_R_16_7_4_6 > 5_R_16_7_4_6 > ZINC03867692-1587 $$$$ ZINC03867776 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.7544 4.4238 -1.4597 C 0 0 0 0 0 0 -7.3936 3.5485 -0.2540 C 0 0 0 0 0 0 -6.9150 2.1497 -0.6660 C 0 0 0 0 0 0 -6.5519 1.2750 0.5436 C 0 0 0 0 0 0 -6.1073 -0.0485 0.1353 N 0 0 0 0 0 0 -6.9097 -1.1709 -0.0316 C 0 0 0 0 0 0 -8.2917 -1.4080 0.1102 C 0 0 0 0 0 0 -8.7915 -2.7037 -0.1428 C 0 0 0 0 0 0 -7.9042 -3.7328 -0.5238 C 0 0 0 0 0 0 -6.5253 -3.4884 -0.6767 C 0 0 0 0 0 0 -6.0093 -2.2028 -0.4286 C 0 0 0 0 0 0 -4.7159 -1.7314 -0.5097 N 0 0 0 0 0 0 -4.8484 -0.4514 -0.1656 C 0 0 0 0 0 0 -3.4883 0.6705 -0.1004 S 0 0 0 0 0 0 -2.2176 -0.3604 -0.9139 C 0 0 0 0 0 0 -0.8715 0.3323 -1.1216 C 0 0 0 0 0 0 -0.0479 -0.1804 -1.8743 O 0 0 0 0 0 0 -0.6804 1.4846 -0.4555 N 0 0 0 0 0 0 0.4449 2.3546 -0.4385 C 0 0 0 0 0 0 0.2445 3.6543 0.0759 C 0 0 0 0 0 0 1.3115 4.5715 0.1403 C 0 0 0 0 0 0 2.5928 4.1933 -0.3033 C 0 0 0 0 0 0 2.8070 2.8977 -0.8075 C 0 0 0 0 0 0 1.7409 1.9799 -0.8734 C 0 0 0 0 0 0 4.0425 2.5341 -1.2243 F 0 0 0 0 0 0 -8.5236 -5.3719 -0.8728 S 0 0 0 0 0 0 -8.0278 -6.3043 0.1459 O 0 0 0 0 0 0 -9.9503 -5.2726 -1.2041 O 0 0 0 0 0 0 -7.7189 -5.7452 -2.3173 N 0 0 0 0 0 0 -8.0900 5.4102 -1.1381 H 0 0 0 0 0 0 -6.8962 4.5649 -2.1175 H 0 0 0 0 0 0 -8.5570 3.9771 -2.0475 H 0 0 0 0 0 0 -8.2626 3.4623 0.3999 H 0 0 0 0 0 0 -6.6171 4.0448 0.3298 H 0 0 0 0 0 0 -6.0483 2.2433 -1.3223 H 0 0 0 0 0 0 -7.6930 1.6577 -1.2519 H 0 0 0 0 0 0 -7.4143 1.1629 1.2017 H 0 0 0 0 0 0 -5.7736 1.7477 1.1438 H 0 0 0 0 0 0 -8.9576 -0.6111 0.4058 H 0 0 0 0 0 0 -9.8472 -2.9245 -0.0469 H 0 0 0 0 0 0 -5.8716 -4.2945 -0.9745 H 0 0 0 0 0 0 -2.5893 -0.6816 -1.8876 H 0 0 0 0 0 0 -2.0499 -1.2616 -0.3234 H 0 0 0 0 0 0 -1.4927 1.7861 0.0634 H 0 0 0 0 0 0 -0.7322 3.9625 0.4210 H 0 0 0 0 0 0 1.1484 5.5656 0.5303 H 0 0 0 0 0 0 3.4158 4.8910 -0.2561 H 0 0 0 0 0 0 1.9496 0.9926 -1.2559 H 0 0 0 0 0 0 -8.1330 -5.1893 -3.0611 H 0 0 0 0 0 0 -7.8453 -6.7382 -2.4964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03867776 > -47.937 > 6.54484e-05 > 1 > ZINC03867776-1588 $$$$ ZINC03867776 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.9608 4.3574 0.6388 C 0 0 0 0 0 0 -4.3494 3.2617 1.6390 C 0 0 0 0 0 0 -4.3541 1.8709 0.9957 C 0 0 0 0 0 0 -4.7115 0.7518 1.9839 C 0 0 0 0 0 0 -4.7398 -0.5618 1.3238 N 0 0 0 0 0 0 -5.8883 -0.9597 0.6360 C 0 0 0 0 0 0 -7.1184 -0.3347 0.4251 C 0 0 0 0 0 0 -8.0635 -1.0397 -0.3561 C 0 0 0 0 0 0 -7.7574 -2.3108 -0.8838 C 0 0 0 0 0 0 -6.5144 -2.9383 -0.6721 C 0 0 0 0 0 0 -5.5936 -2.2364 0.1000 C 0 0 0 0 0 0 -3.7740 -1.5147 1.2124 C 0 0 0 0 0 0 -2.1255 -1.4006 1.8280 S 0 0 0 0 0 0 -1.0480 -1.3916 0.3595 C 0 0 0 0 0 0 -1.6873 -0.6494 -0.8122 C 0 0 0 0 0 0 -2.5131 -1.2489 -1.5004 O 0 0 0 0 0 0 -1.3318 0.6340 -0.9883 N 0 0 0 0 0 0 -1.9000 1.5953 -1.8707 C 0 0 0 0 0 0 -1.1306 2.7372 -2.1823 C 0 0 0 0 0 0 -1.6596 3.7511 -3.0055 C 0 0 0 0 0 0 -2.9681 3.6388 -3.5137 C 0 0 0 0 0 0 -3.7474 2.5116 -3.1979 C 0 0 0 0 0 0 -3.2176 1.4949 -2.3825 C 0 0 0 0 0 0 -5.0141 2.4060 -3.6637 F 0 0 0 0 0 0 -8.9612 -3.1734 -1.8779 S 0 0 0 0 0 0 -9.2679 -4.4508 -1.2271 O 0 0 0 0 0 0 -10.0024 -2.2138 -2.2598 O 0 0 0 0 0 0 -8.0736 -3.5314 -3.2789 N 0 0 0 0 0 0 -3.9608 5.3381 1.1162 H 0 0 0 0 0 0 -2.9630 4.1894 0.2318 H 0 0 0 0 0 0 -4.6588 4.3988 -0.1982 H 0 0 0 0 0 0 -5.3341 3.4839 2.0526 H 0 0 0 0 0 0 -3.6524 3.2785 2.4784 H 0 0 0 0 0 0 -3.3660 1.6758 0.5825 H 0 0 0 0 0 0 -5.0472 1.8686 0.1534 H 0 0 0 0 0 0 -5.6750 0.9321 2.4625 H 0 0 0 0 0 0 -3.9749 0.7095 2.7884 H 0 0 0 0 0 0 -7.3426 0.6451 0.8259 H 0 0 0 0 0 0 -9.0394 -0.6142 -0.5650 H 0 0 0 0 0 0 -6.3373 -3.9123 -1.1093 H 0 0 0 0 0 0 -0.8583 -2.4213 0.0554 H 0 0 0 0 0 0 -0.0819 -0.9574 0.6185 H 0 0 0 0 0 0 -0.5677 0.9660 -0.4183 H 0 0 0 0 0 0 -0.1265 2.8494 -1.7979 H 0 0 0 0 0 0 -1.0629 4.6198 -3.2456 H 0 0 0 0 0 0 -3.3782 4.4172 -4.1412 H 0 0 0 0 0 0 -3.8549 0.6572 -2.1499 H 0 0 0 0 0 0 -8.0484 -2.7044 -3.8736 H 0 0 0 0 0 0 -8.5561 -4.2830 -3.7715 H 0 0 0 0 0 0 -4.2913 -2.5468 0.4966 N 0 3 0 0 0 0 -3.7465 -3.3593 0.2453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867776 > -38.1502 > 9.218e-05 > 1 > ZINC03867776-1589 $$$$ ZINC03867785 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.0973 7.8578 -5.0304 C 0 0 0 0 0 0 -4.8921 7.1708 -5.6828 C 0 0 0 0 0 0 -3.8505 6.7105 -4.6539 C 0 0 0 0 0 0 -2.6428 6.0239 -5.3098 C 0 0 0 0 0 0 -1.6693 5.5891 -4.3202 N 0 0 0 0 0 0 -1.6339 4.3506 -3.6907 C 0 0 0 0 0 0 -2.4376 3.1959 -3.7695 C 0 0 0 0 0 0 -2.1106 2.0812 -2.9677 C 0 0 0 0 0 0 -0.9951 2.1428 -2.1056 C 0 0 0 0 0 0 -0.1931 3.2983 -2.0302 C 0 0 0 0 0 0 -0.5049 4.4193 -2.8224 C 0 0 0 0 0 0 0.1220 5.6439 -2.9157 N 0 0 0 0 0 0 -0.6218 6.2861 -3.8153 C 0 0 0 0 0 0 -0.2944 7.9429 -4.3269 S 0 0 0 0 0 0 1.2571 8.2383 -3.4073 C 0 0 0 0 0 0 1.8776 9.6173 -3.6275 C 0 0 0 0 0 0 3.0236 9.8227 -3.2367 O 0 0 0 0 0 0 1.1097 10.5277 -4.2520 N 0 0 0 0 0 0 1.3893 11.8765 -4.6013 C 0 0 0 0 0 0 0.5262 12.4914 -5.5343 C 0 0 0 0 0 0 0.7288 13.8305 -5.9212 C 0 0 0 0 0 0 1.7926 14.5694 -5.3734 C 0 0 0 0 0 0 2.6521 13.9699 -4.4356 C 0 0 0 0 0 0 2.4525 12.6308 -4.0464 C 0 0 0 0 0 0 1.9853 15.8559 -5.7455 F 0 0 0 0 0 0 -0.5634 0.7338 -1.0966 S 0 0 0 0 0 0 -1.6910 -0.2043 -1.0356 O 0 0 0 0 0 0 0.1053 1.2246 0.1146 O 0 0 0 0 0 0 0.6423 0.0099 -2.0379 N 0 0 0 0 0 0 -6.6106 7.1864 -4.3413 H 0 0 0 0 0 0 -5.7936 8.7434 -4.4713 H 0 0 0 0 0 0 -6.8199 8.1740 -5.7834 H 0 0 0 0 0 0 -4.4285 7.8575 -6.3925 H 0 0 0 0 0 0 -5.2381 6.3149 -6.2640 H 0 0 0 0 0 0 -4.3186 6.0262 -3.9445 H 0 0 0 0 0 0 -3.5113 7.5702 -4.0738 H 0 0 0 0 0 0 -2.1585 6.6910 -6.0239 H 0 0 0 0 0 0 -2.9674 5.1539 -5.8818 H 0 0 0 0 0 0 -3.2911 3.1647 -4.4300 H 0 0 0 0 0 0 -2.7028 1.1751 -2.9999 H 0 0 0 0 0 0 0.6466 3.3257 -1.3526 H 0 0 0 0 0 0 1.0730 8.1161 -2.3395 H 0 0 0 0 0 0 1.9906 7.4836 -3.6933 H 0 0 0 0 0 0 0.2201 10.1584 -4.5557 H 0 0 0 0 0 0 -0.2965 11.9412 -5.9670 H 0 0 0 0 0 0 0.0700 14.2963 -6.6388 H 0 0 0 0 0 0 3.4651 14.5409 -4.0127 H 0 0 0 0 0 0 3.1260 12.2094 -3.3155 H 0 0 0 0 0 0 0.8109 -0.9222 -1.6683 H 0 0 0 0 0 0 1.4805 0.5814 -1.9780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03867785 > -53.3105 > 5.96536e-05 > 1 > ZINC03867785-1590 $$$$ ZINC03867785 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.5876 8.6412 -6.2181 C 0 0 0 0 0 0 -4.1258 8.8015 -5.7855 C 0 0 0 0 0 0 -3.7632 7.9022 -4.5964 C 0 0 0 0 0 0 -2.2972 8.0688 -4.1711 C 0 0 0 0 0 0 -1.9464 7.2023 -3.0364 N 0 0 0 0 0 0 -1.6219 5.8645 -3.2698 C 0 0 0 0 0 0 -1.5829 5.1002 -4.4366 C 0 0 0 0 0 0 -1.1918 3.7487 -4.2957 C 0 0 0 0 0 0 -0.8603 3.2192 -3.0327 C 0 0 0 0 0 0 -0.9012 3.9927 -1.8547 C 0 0 0 0 0 0 -1.2906 5.3209 -2.0048 C 0 0 0 0 0 0 -1.8149 7.4892 -1.7119 C 0 0 0 0 0 0 -2.0112 9.0723 -0.9639 S 0 0 0 0 0 0 -0.3170 9.7195 -0.7968 C 0 0 0 0 0 0 0.5897 9.2221 -1.9202 C 0 0 0 0 0 0 1.1132 8.1140 -1.8043 O 0 0 0 0 0 0 0.6652 9.9943 -3.0165 N 0 0 0 0 0 0 1.3102 9.7060 -4.2477 C 0 0 0 0 0 0 0.7991 10.3201 -5.4117 C 0 0 0 0 0 0 1.3916 10.0728 -6.6654 C 0 0 0 0 0 0 2.5059 9.2202 -6.7634 C 0 0 0 0 0 0 3.0345 8.6208 -5.6062 C 0 0 0 0 0 0 2.4442 8.8639 -4.3507 C 0 0 0 0 0 0 3.0674 8.9760 -7.9689 F 0 0 0 0 0 0 -0.3758 1.5044 -2.9282 S 0 0 0 0 0 0 -1.3093 0.7025 -3.7248 O 0 0 0 0 0 0 -0.0937 1.2125 -1.5180 O 0 0 0 0 0 0 1.1124 1.4999 -3.7384 N 0 0 0 0 0 0 -5.8032 7.6174 -6.5259 H 0 0 0 0 0 0 -6.2722 8.8989 -5.4091 H 0 0 0 0 0 0 -5.8174 9.2931 -7.0619 H 0 0 0 0 0 0 -3.9435 9.8457 -5.5270 H 0 0 0 0 0 0 -3.4760 8.5769 -6.6325 H 0 0 0 0 0 0 -3.9662 6.8632 -4.8582 H 0 0 0 0 0 0 -4.4162 8.1394 -3.7547 H 0 0 0 0 0 0 -2.1113 9.1028 -3.8774 H 0 0 0 0 0 0 -1.6142 7.8619 -4.9967 H 0 0 0 0 0 0 -1.8388 5.5127 -5.4035 H 0 0 0 0 0 0 -1.1401 3.0865 -5.1534 H 0 0 0 0 0 0 -0.6417 3.5382 -0.9073 H 0 0 0 0 0 0 -0.3390 10.8092 -0.7638 H 0 0 0 0 0 0 0.0956 9.3836 0.1550 H 0 0 0 0 0 0 0.1179 10.8421 -2.9978 H 0 0 0 0 0 0 -0.0551 10.9798 -5.3609 H 0 0 0 0 0 0 0.9973 10.5378 -7.5574 H 0 0 0 0 0 0 3.8995 7.9787 -5.6860 H 0 0 0 0 0 0 2.8843 8.4025 -3.4789 H 0 0 0 0 0 0 1.3001 0.5486 -4.0546 H 0 0 0 0 0 0 1.8458 1.7989 -3.0983 H 0 0 0 0 0 0 -1.4362 6.3524 -1.0741 N 0 3 0 0 0 0 -1.2512 6.3247 -0.0814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867785 > -40.3461 > 0.000101158 > 1 > ZINC03867785-1591 $$$$ ZINC03867870 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.5241 5.2943 0.7586 C 0 0 0 0 0 0 -0.4478 3.9675 0.0014 C 0 0 0 0 0 0 0.3153 3.0543 0.7768 O 0 0 0 0 0 0 0.5156 1.7850 0.2847 C 0 0 0 0 0 0 0.0085 1.3174 -0.9566 C 0 0 0 0 0 0 0.2605 -0.0029 -1.3885 C 0 0 0 0 0 0 1.0218 -0.8811 -0.5929 C 0 0 0 0 0 0 1.5235 -0.3983 0.6487 C 0 0 0 0 0 0 1.2781 0.9139 1.0877 C 0 0 0 0 0 0 2.2093 -1.4823 1.1688 N 0 0 0 0 0 0 2.7121 -1.5531 2.0371 H 0 0 0 0 0 0 2.1008 -2.4829 0.2832 C 0 0 0 0 0 0 1.3918 -2.1971 -0.8062 N 0 0 0 0 0 0 2.8508 -4.0349 0.6264 S 0 0 0 0 0 0 2.9745 -4.7327 -1.0658 C 0 0 1 0 0 0 2.0387 -4.5348 -1.5884 H 0 0 0 0 0 0 4.1224 -4.0648 -1.8470 C 0 0 0 0 0 0 3.1030 -6.2651 -1.0820 C 0 0 0 0 0 0 3.4676 -6.8353 -2.1087 O 0 0 0 0 0 0 2.8068 -6.9026 0.0640 N 0 0 0 0 0 0 2.8274 -8.2911 0.3605 C 0 0 0 0 0 0 2.9189 -8.6613 1.7207 C 0 0 0 0 0 0 2.9285 -10.0209 2.0907 C 0 0 0 0 0 0 2.8335 -11.0142 1.0993 C 0 0 0 0 0 0 2.7282 -10.6615 -0.2589 C 0 0 0 0 0 0 2.7209 -9.3014 -0.6282 C 0 0 0 0 0 0 2.8596 -12.7365 1.5882 S 0 0 0 0 0 0 1.9930 -12.9269 2.7582 O 0 0 0 0 0 0 2.7249 -13.5743 0.3898 O 0 0 0 0 0 0 4.4569 -12.9422 2.1274 N 0 0 0 0 0 0 -0.9984 5.1608 1.7310 H 0 0 0 0 0 0 0.4718 5.7052 0.9252 H 0 0 0 0 0 0 -1.1025 6.0304 0.2004 H 0 0 0 0 0 0 0.0213 4.1265 -0.9708 H 0 0 0 0 0 0 -1.4546 3.5800 -0.1619 H 0 0 0 0 0 0 -0.5799 1.9550 -1.5993 H 0 0 0 0 0 0 -0.1267 -0.3544 -2.3319 H 0 0 0 0 0 0 1.6642 1.2667 2.0312 H 0 0 0 0 0 0 3.9823 -2.9862 -1.9117 H 0 0 0 0 0 0 5.0856 -4.2515 -1.3718 H 0 0 0 0 0 0 4.1794 -4.4406 -2.8696 H 0 0 0 0 0 0 2.6083 -6.2751 0.8303 H 0 0 0 0 0 0 2.9905 -7.9077 2.4917 H 0 0 0 0 0 0 3.0053 -10.3147 3.1276 H 0 0 0 0 0 0 2.6486 -11.4322 -1.0118 H 0 0 0 0 0 0 2.6246 -9.0561 -1.6758 H 0 0 0 0 0 0 4.5040 -13.8190 2.6413 H 0 0 0 0 0 0 5.0704 -12.9712 1.3163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03867870 > 15_S_14_18_17_16 > -55.2504 > 9.47901e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03867870-1592 $$$$ ZINC03867870 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2966 3.2773 0.2859 C 0 0 0 0 0 0 2.9018 2.7065 0.5468 C 0 0 0 0 0 0 2.9083 1.3300 0.1909 O 0 0 0 0 0 0 1.7538 0.5967 0.3399 C 0 0 0 0 0 0 0.5318 1.1256 0.8330 C 0 0 0 0 0 0 -0.6262 0.3272 0.9671 C 0 0 0 0 0 0 -0.5118 -1.0070 0.5906 C 0 0 0 0 0 0 0.6973 -1.5383 0.0993 C 0 0 0 0 0 0 1.8417 -0.7607 -0.0344 C 0 0 0 0 0 0 0.4522 -2.8808 -0.1727 N 0 0 0 0 0 0 1.1097 -3.5896 -0.5211 H 0 0 0 0 0 0 -0.8366 -3.1820 0.1235 C 0 0 0 0 0 0 -1.6393 -4.7481 -0.0355 S 0 0 0 0 0 0 -0.7806 -5.7591 -1.2906 C 0 0 1 0 0 0 -1.3296 -6.7002 -1.3498 H 0 0 0 0 0 0 -0.8533 -5.1030 -2.6800 C 0 0 0 0 0 0 0.6672 -6.0774 -0.8925 C 0 0 0 0 0 0 1.5077 -5.1766 -0.9541 O 0 0 0 0 0 0 0.9131 -7.3168 -0.4369 N 0 0 0 0 0 0 2.1500 -7.8848 -0.0275 C 0 0 0 0 0 0 2.0967 -9.0126 0.8225 C 0 0 0 0 0 0 3.2834 -9.6448 1.2450 C 0 0 0 0 0 0 4.5282 -9.1576 0.8066 C 0 0 0 0 0 0 4.5973 -8.0391 -0.0440 C 0 0 0 0 0 0 3.4107 -7.4070 -0.4670 C 0 0 0 0 0 0 6.0320 -9.9642 1.3495 S 0 0 0 0 0 0 6.0686 -11.3313 0.8178 O 0 0 0 0 0 0 7.1496 -9.0319 1.1561 O 0 0 0 0 0 0 5.8133 -10.0951 3.0294 N 0 0 0 0 0 0 5.0506 2.7573 0.8774 H 0 0 0 0 0 0 4.5705 3.1797 -0.7650 H 0 0 0 0 0 0 4.3415 4.3355 0.5449 H 0 0 0 0 0 0 2.1673 3.2519 -0.0479 H 0 0 0 0 0 0 2.6494 2.8278 1.6014 H 0 0 0 0 0 0 0.4598 2.1654 1.1214 H 0 0 0 0 0 0 -1.5436 0.7562 1.3469 H 0 0 0 0 0 0 2.7777 -1.1527 -0.4078 H 0 0 0 0 0 0 -1.8884 -4.9620 -2.9927 H 0 0 0 0 0 0 -0.3619 -4.1304 -2.7057 H 0 0 0 0 0 0 -0.3723 -5.7292 -3.4334 H 0 0 0 0 0 0 0.1108 -7.9222 -0.3452 H 0 0 0 0 0 0 1.1499 -9.4070 1.1626 H 0 0 0 0 0 0 3.2529 -10.5081 1.8948 H 0 0 0 0 0 0 5.5611 -7.6814 -0.3776 H 0 0 0 0 0 0 3.4965 -6.5686 -1.1419 H 0 0 0 0 0 0 6.4438 -10.8189 3.3701 H 0 0 0 0 0 0 6.0412 -9.2000 3.4558 H 0 0 0 0 0 0 -1.4322 -2.0545 0.5940 N 0 3 0 0 0 0 -2.3990 -2.0222 0.8913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03867870 > 14_S_13_17_16_15 > -29.7244 > 6.52663e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03867870-1593 $$$$ ZINC03867871 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.2076 2.2257 -1.0930 C 0 0 0 0 0 0 0.2611 1.2564 -0.0066 C 0 0 0 0 0 0 0.1030 1.8895 1.2550 O 0 0 0 0 0 0 0.4638 1.1947 2.3866 C 0 0 0 0 0 0 0.9913 -0.1238 2.3833 C 0 0 0 0 0 0 1.3370 -0.7664 3.5919 C 0 0 0 0 0 0 1.1637 -0.1084 4.8251 C 0 0 0 0 0 0 0.6339 1.2129 4.8126 C 0 0 0 0 0 0 0.2871 1.8613 3.6151 C 0 0 0 0 0 0 0.5925 1.5619 6.1514 N 0 0 0 0 0 0 0.2781 2.4208 6.5701 H 0 0 0 0 0 0 1.0565 0.5154 6.8491 C 0 0 0 0 0 0 1.4278 -0.5312 6.1157 N 0 0 0 0 0 0 1.1573 0.6122 8.6009 S 0 0 0 0 0 0 1.1622 -1.1698 9.0378 C 0 0 2 0 0 0 1.8347 -1.6875 8.3537 H 0 0 0 0 0 0 -0.2467 -1.7742 8.8896 C 0 0 0 0 0 0 1.7418 -1.4583 10.4323 C 0 0 0 0 0 0 1.6958 -2.6020 10.8809 O 0 0 0 0 0 0 2.2950 -0.4185 11.0807 N 0 0 0 0 0 0 2.9121 -0.3657 12.3589 C 0 0 0 0 0 0 3.7558 0.7363 12.6227 C 0 0 0 0 0 0 4.3914 0.8652 13.8737 C 0 0 0 0 0 0 4.1740 -0.1039 14.8696 C 0 0 0 0 0 0 3.3272 -1.2012 14.6268 C 0 0 0 0 0 0 2.6935 -1.3305 13.3745 C 0 0 0 0 0 0 5.0000 0.0708 16.4485 S 0 0 0 0 0 0 4.8781 1.4581 16.9138 O 0 0 0 0 0 0 4.6307 -1.0614 17.3076 O 0 0 0 0 0 0 6.6316 -0.1632 16.0390 N 0 0 0 0 0 0 -0.1049 1.7823 -2.0834 H 0 0 0 0 0 0 -1.2549 2.4925 -0.9509 H 0 0 0 0 0 0 0.3781 3.1449 -1.0735 H 0 0 0 0 0 0 -0.3318 0.3415 -0.0507 H 0 0 0 0 0 0 1.3076 0.9963 -0.1737 H 0 0 0 0 0 0 1.1412 -0.6668 1.4622 H 0 0 0 0 0 0 1.7375 -1.7679 3.5853 H 0 0 0 0 0 0 -0.1134 2.8629 3.6203 H 0 0 0 0 0 0 -0.6157 -1.6718 7.8694 H 0 0 0 0 0 0 -0.2496 -2.8396 9.1244 H 0 0 0 0 0 0 -0.9587 -1.2866 9.5557 H 0 0 0 0 0 0 2.2918 0.4352 10.5409 H 0 0 0 0 0 0 3.9297 1.4887 11.8670 H 0 0 0 0 0 0 5.0437 1.7008 14.0829 H 0 0 0 0 0 0 3.1621 -1.9366 15.4008 H 0 0 0 0 0 0 2.0374 -2.1743 13.2199 H 0 0 0 0 0 0 6.7811 -1.1537 15.8608 H 0 0 0 0 0 0 7.1998 0.1473 16.8238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03867871 > 15_R_14_18_17_16 > -55.2208 > 7.67245e-05 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03867871-1594 $$$$ ZINC03867871 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.0896 2.5473 -1.1394 C 0 0 0 0 0 0 0.1230 1.4506 -0.0947 C 0 0 0 0 0 0 0.2606 2.0670 1.1794 O 0 0 0 0 0 0 0.4631 1.2749 2.2855 C 0 0 0 0 0 0 0.5456 -0.1417 2.2474 C 0 0 0 0 0 0 0.7550 -0.9077 3.4157 C 0 0 0 0 0 0 0.8771 -0.2049 4.6098 C 0 0 0 0 0 0 0.7967 1.2017 4.6564 C 0 0 0 0 0 0 0.5906 1.9626 3.5109 C 0 0 0 0 0 0 0.9603 1.5639 5.9928 N 0 0 0 0 0 0 0.9559 2.5013 6.3764 H 0 0 0 0 0 0 1.1327 0.4465 6.7453 C 0 0 0 0 0 0 1.3773 0.4440 8.4894 S 0 0 0 0 0 0 1.4209 -1.2995 9.0291 C 0 0 2 0 0 0 2.0049 -1.8459 8.2881 H 0 0 0 0 0 0 0.0094 -1.9078 9.0776 C 0 0 0 0 0 0 2.1562 -1.5378 10.3544 C 0 0 0 0 0 0 2.5627 -2.6702 10.5923 O 0 0 0 0 0 0 2.3267 -0.4782 11.1641 N 0 0 0 0 0 0 2.9420 -0.4159 12.4436 C 0 0 0 0 0 0 3.3683 0.8533 12.8952 C 0 0 0 0 0 0 3.9632 0.9963 14.1645 C 0 0 0 0 0 0 4.1233 -0.1299 14.9917 C 0 0 0 0 0 0 3.6949 -1.3991 14.5608 C 0 0 0 0 0 0 3.1021 -1.5423 13.2901 C 0 0 0 0 0 0 4.8705 0.0739 16.6059 S 0 0 0 0 0 0 4.4593 1.3635 17.1745 O 0 0 0 0 0 0 4.7199 -1.1803 17.3540 O 0 0 0 0 0 0 6.5220 0.2058 16.2348 N 0 0 0 0 0 0 -0.2009 2.1215 -2.1370 H 0 0 0 0 0 0 -0.9871 3.1274 -0.9232 H 0 0 0 0 0 0 0.7556 3.2358 -1.1639 H 0 0 0 0 0 0 -0.7306 0.7709 -0.1007 H 0 0 0 0 0 0 1.0193 0.8797 -0.3424 H 0 0 0 0 0 0 0.4486 -0.6729 1.3100 H 0 0 0 0 0 0 0.8139 -1.9863 3.3552 H 0 0 0 0 0 0 0.5253 3.0418 3.5199 H 0 0 0 0 0 0 -0.4886 -1.8717 8.1099 H 0 0 0 0 0 0 0.0429 -2.9545 9.3872 H 0 0 0 0 0 0 -0.6212 -1.3814 9.7959 H 0 0 0 0 0 0 2.0014 0.3992 10.7883 H 0 0 0 0 0 0 3.2488 1.7304 12.2762 H 0 0 0 0 0 0 4.2945 1.9622 14.5190 H 0 0 0 0 0 0 3.8134 -2.2552 15.2095 H 0 0 0 0 0 0 2.7673 -2.5259 12.9948 H 0 0 0 0 0 0 6.8842 -0.7235 16.0339 H 0 0 0 0 0 0 6.9944 0.6004 17.0457 H 0 0 0 0 0 0 1.0855 -0.6347 5.9194 N 0 3 0 0 0 0 1.1894 -1.5924 6.2284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03867871 > 14_R_13_17_16_15 > -13.194 > 9.81978e-05 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC03867871-1595 $$$$ ZINC03867989 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.0346 -4.0193 -0.5980 C 0 0 0 0 0 0 6.0294 -2.9204 -0.9121 C 0 0 0 0 0 0 6.0711 -1.7332 -0.1524 C 0 0 0 0 0 0 7.0436 -0.7510 -0.4878 C 0 0 0 0 0 0 7.9176 -1.0058 -1.5755 C 0 0 0 0 0 0 7.7701 -2.2285 -2.2643 C 0 0 0 0 0 0 6.8514 -3.1586 -1.9455 N 0 0 0 0 0 0 8.9738 0.0153 -2.0030 C 0 0 0 0 0 0 9.7029 -0.3408 -3.1584 O 0 0 0 0 0 0 7.1555 0.5174 0.2719 C 0 0 0 0 0 0 6.2155 1.3845 0.4405 N 0 0 0 0 0 0 4.9946 1.1737 -0.1194 N 0 0 0 0 0 0 4.0044 2.0818 -0.1767 C 0 0 0 0 0 0 4.1223 3.2110 0.2980 O 0 0 0 0 0 0 2.7501 1.5754 -0.8296 C 0 0 0 0 0 0 1.7503 2.5055 -1.4462 C 0 0 0 0 0 0 1.8924 3.9170 -1.5221 C 0 0 0 0 0 0 0.9039 4.7160 -2.1276 C 0 0 0 0 0 0 -0.2432 4.1232 -2.6800 C 0 0 0 0 0 0 -0.3955 2.7268 -2.6332 C 0 0 0 0 0 0 0.5921 1.9167 -2.0277 C 0 0 0 0 0 0 0.4217 0.4198 -2.0126 C 0 0 0 0 0 0 -0.5782 -0.1091 -2.4984 O 0 0 0 0 0 0 1.4267 -0.2742 -1.4175 N 0 0 0 0 0 0 2.5539 0.2927 -0.8548 N 0 0 0 0 0 0 1.4279 -1.7387 -1.4176 C 0 0 0 0 0 0 1.8531 -2.3300 -2.7525 C 0 0 0 0 0 0 0.9051 -2.9307 -3.6072 C 0 0 0 0 0 0 1.3129 -3.4826 -4.8375 C 0 0 0 0 0 0 2.6688 -3.4375 -5.2167 C 0 0 0 0 0 0 3.6166 -2.8323 -4.3692 C 0 0 0 0 0 0 3.2075 -2.2738 -3.1437 C 0 0 0 0 0 0 5.1875 -1.5708 0.8849 O 0 0 0 0 0 0 4.0309 -3.6084 -0.4995 H 0 0 0 0 0 0 5.0146 -4.7750 -1.3837 H 0 0 0 0 0 0 5.3005 -4.5034 0.3411 H 0 0 0 0 0 0 8.4001 -2.4828 -3.1035 H 0 0 0 0 0 0 8.4908 0.9750 -2.1947 H 0 0 0 0 0 0 9.6820 0.1631 -1.1863 H 0 0 0 0 0 0 10.3173 0.3498 -3.3649 H 0 0 0 0 0 0 8.1300 0.7440 0.7049 H 0 0 0 0 0 0 4.8232 0.2518 -0.5086 H 0 0 0 0 0 0 2.7559 4.4285 -1.1279 H 0 0 0 0 0 0 1.0304 5.7886 -2.1690 H 0 0 0 0 0 0 -1.0017 4.7364 -3.1459 H 0 0 0 0 0 0 -1.2746 2.2733 -3.0709 H 0 0 0 0 0 0 2.0927 -2.1183 -0.6399 H 0 0 0 0 0 0 0.4361 -2.1097 -1.1512 H 0 0 0 0 0 0 -0.1385 -2.9612 -3.3269 H 0 0 0 0 0 0 0.5841 -3.9400 -5.4910 H 0 0 0 0 0 0 2.9815 -3.8644 -6.1586 H 0 0 0 0 0 0 4.6583 -2.7973 -4.6561 H 0 0 0 0 0 0 3.9395 -1.8072 -2.5014 H 0 0 0 0 0 0 5.3304 -0.7973 1.4178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03867989 > 50.7805 > 9.90022e-05 > 1 > ZINC03867989-1596 $$$$ ZINC03868159 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.5880 0.6141 1.2045 C 0 0 0 0 0 0 -5.8424 -0.0946 0.0119 C 0 0 0 0 0 0 -5.4325 -1.4440 -0.1220 C 0 0 0 0 0 0 -4.7500 -2.0663 0.9459 C 0 0 0 0 0 0 -4.4885 -1.3517 2.1297 C 0 0 0 0 0 0 -4.9090 -0.0151 2.2666 C 0 0 0 0 0 0 -3.5857 -2.1320 3.4674 S 0 0 0 0 0 0 -3.5565 -3.5890 3.2764 O 0 0 0 0 0 0 -3.9974 -1.5309 4.7437 O 0 0 0 0 0 0 -1.9664 -1.5851 3.2368 N 0 0 0 0 0 0 -1.2231 -1.5668 2.1166 C 0 0 0 0 0 0 -1.3875 -2.5320 1.0982 C 0 0 0 0 0 0 -0.6043 -2.4739 -0.0704 C 0 0 0 0 0 0 0.3584 -1.4593 -0.2238 C 0 0 0 0 0 0 0.5401 -0.5055 0.7950 C 0 0 0 0 0 0 -0.2458 -0.5606 1.9627 C 0 0 0 0 0 0 1.3182 -1.3856 -1.6542 Cl 0 0 0 0 0 0 -5.6598 -2.2081 -1.3934 C 0 0 0 0 0 0 -4.8455 -3.0482 -1.7721 O 0 0 0 0 0 0 -6.8144 -1.9399 -2.0200 N 0 0 0 0 0 0 -7.2291 -2.5430 -3.1639 N 0 0 0 0 0 0 -8.3266 -2.1684 -3.7306 C 0 0 0 0 0 0 -9.1510 -0.9981 -3.3575 C 0 0 0 0 0 0 -8.5519 0.2640 -3.1276 C 0 0 0 0 0 0 -9.3357 1.3777 -2.7657 C 0 0 0 0 0 0 -10.7327 1.2483 -2.6551 C 0 0 0 0 0 0 -11.3409 0.0081 -2.9174 C 0 0 0 0 0 0 -10.5600 -1.1131 -3.2553 C 0 0 0 0 0 0 -11.2104 -2.3010 -3.4379 O 0 0 0 0 0 0 -12.6980 -0.1173 -2.8727 O 0 0 0 0 0 0 -5.9030 1.6434 1.3020 H 0 0 0 0 0 0 -6.3393 0.4140 -0.8018 H 0 0 0 0 0 0 -4.4179 -3.0916 0.8570 H 0 0 0 0 0 0 -4.7009 0.5176 3.1834 H 0 0 0 0 0 0 -1.6483 -1.0113 3.9997 H 0 0 0 0 0 0 -2.1046 -3.3329 1.2008 H 0 0 0 0 0 0 -0.7410 -3.2114 -0.8480 H 0 0 0 0 0 0 1.2832 0.2692 0.6774 H 0 0 0 0 0 0 -0.0940 0.1830 2.7313 H 0 0 0 0 0 0 -7.4541 -1.2764 -1.6131 H 0 0 0 0 0 0 -8.6936 -2.7725 -4.5613 H 0 0 0 0 0 0 -7.4836 0.3854 -3.2417 H 0 0 0 0 0 0 -8.8690 2.3365 -2.5898 H 0 0 0 0 0 0 -11.3392 2.1038 -2.3935 H 0 0 0 0 0 0 -11.9658 -2.3555 -2.8695 H 0 0 0 0 0 0 -13.0164 -0.6635 -3.5775 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03868159 > -3.40826 > 0.000116045 > 1 > ZINC03868159-1597 $$$$ ZINC03868465 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -10.7965 -2.2583 -1.2332 C 0 0 0 0 0 0 -10.1306 -1.0069 -1.3186 O 0 0 0 0 0 0 -8.7556 -0.9956 -1.2404 C 0 0 0 0 0 0 -8.1219 0.2581 -1.3369 C 0 0 0 0 0 0 -6.7193 0.3664 -1.2676 C 0 0 0 0 0 0 -5.9184 -0.7831 -1.0988 C 0 0 0 0 0 0 -6.5517 -2.0427 -1.0016 C 0 0 0 0 0 0 -7.9549 -2.1516 -1.0714 C 0 0 0 0 0 0 -4.4463 -0.6494 -1.0276 C 0 0 0 0 0 0 -3.6372 -1.6123 -0.8680 N 0 0 0 0 0 0 -2.3166 -1.1426 -0.8440 O 0 0 0 0 0 0 -1.4453 -2.2616 -0.7187 C 0 0 0 0 0 0 0.0341 -1.8516 -0.6803 C 0 0 0 0 0 0 0.3789 -0.6227 -0.9298 N 0 0 0 0 0 0 1.7381 -0.2923 -0.8969 C 0 0 0 0 0 0 2.1264 1.0424 -1.1307 C 0 0 0 0 0 0 3.4880 1.4021 -1.1037 C 0 0 0 0 0 0 4.4709 0.4279 -0.8433 C 0 0 0 0 0 0 4.0912 -0.9081 -0.6100 C 0 0 0 0 0 0 2.7263 -1.2688 -0.6367 C 0 0 0 0 0 0 2.2850 -2.6824 -0.3913 C 0 0 0 0 0 0 3.1229 -3.5739 -0.2004 O 0 0 0 0 0 0 0.9388 -2.9004 -0.3533 N 0 0 0 0 0 0 0.4539 -4.1850 -0.1843 N 0 0 0 0 0 0 0.4574 -4.7622 0.9747 C 0 0 0 0 0 0 0.8389 -4.1152 2.2436 C 0 0 0 0 0 0 -0.1170 -3.3263 2.9202 C 0 0 0 0 0 0 0.1962 -2.7223 4.1531 C 0 0 0 0 0 0 1.4696 -2.9112 4.7234 C 0 0 0 0 0 0 2.4285 -3.6955 4.0538 C 0 0 0 0 0 0 2.1256 -4.2898 2.8124 C 0 0 0 0 0 0 3.1015 -5.0017 2.1709 O 0 0 0 0 0 0 1.7826 -2.3351 5.9194 O 0 0 0 0 0 0 -11.8718 -2.0997 -1.3150 H 0 0 0 0 0 0 -10.4993 -2.9244 -2.0443 H 0 0 0 0 0 0 -10.6075 -2.7460 -0.2760 H 0 0 0 0 0 0 -8.7226 1.1468 -1.4664 H 0 0 0 0 0 0 -6.2630 1.3429 -1.3455 H 0 0 0 0 0 0 -5.9605 -2.9383 -0.8733 H 0 0 0 0 0 0 -8.3918 -3.1351 -0.9927 H 0 0 0 0 0 0 -4.0614 0.3707 -1.1230 H 0 0 0 0 0 0 -1.5975 -2.9400 -1.5602 H 0 0 0 0 0 0 -1.7026 -2.7974 0.1955 H 0 0 0 0 0 0 1.3774 1.7951 -1.3318 H 0 0 0 0 0 0 3.7775 2.4271 -1.2835 H 0 0 0 0 0 0 5.5154 0.7043 -0.8227 H 0 0 0 0 0 0 4.8470 -1.6551 -0.4104 H 0 0 0 0 0 0 0.1497 -5.8067 1.0300 H 0 0 0 0 0 0 -1.1025 -3.1869 2.5008 H 0 0 0 0 0 0 -0.5498 -2.1231 4.6545 H 0 0 0 0 0 0 3.4086 -3.8310 4.4880 H 0 0 0 0 0 0 3.1905 -4.7453 1.2530 H 0 0 0 0 0 0 1.0922 -1.8108 6.2946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03868465 > 67.0558 > 0.000106774 > 1 > ZINC03868465-1598 $$$$ ZINC03868466 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -14.5718 -0.1037 0.0334 C 0 0 0 0 0 0 -13.5654 0.8361 0.3798 O 0 0 0 0 0 0 -12.2615 0.3973 0.4471 C 0 0 0 0 0 0 -11.2808 1.3549 0.7662 C 0 0 0 0 0 0 -9.9221 0.9961 0.8567 C 0 0 0 0 0 0 -9.5069 -0.3355 0.6205 C 0 0 0 0 0 0 -10.4950 -1.2971 0.3137 C 0 0 0 0 0 0 -11.8553 -0.9402 0.2227 C 0 0 0 0 0 0 -8.0882 -0.7807 0.7181 C 0 0 0 0 0 0 -7.0073 -0.1411 0.5041 N 0 0 0 0 0 0 -7.2123 1.1579 0.0213 O 0 0 0 0 0 0 -5.9461 1.7616 -0.2137 C 0 0 0 0 0 0 -6.0790 3.2160 -0.6896 C 0 0 0 0 0 0 -7.2572 3.7449 -0.8408 N 0 0 0 0 0 0 -7.3429 5.0721 -1.2712 C 0 0 0 0 0 0 -8.6133 5.6646 -1.4189 C 0 0 0 0 0 0 -8.7286 7.0000 -1.8517 C 0 0 0 0 0 0 -7.5728 7.7508 -2.1406 C 0 0 0 0 0 0 -6.3002 7.1647 -1.9962 C 0 0 0 0 0 0 -6.1839 5.8262 -1.5612 C 0 0 0 0 0 0 -4.8432 5.1685 -1.3988 C 0 0 0 0 0 0 -3.8150 5.7903 -1.6853 O 0 0 0 0 0 0 -4.8444 3.8903 -0.9114 N 0 0 0 0 0 0 -3.6686 3.1699 -0.7731 N 0 0 0 0 0 0 -2.7508 3.5674 0.0465 C 0 0 0 0 0 0 -1.4690 2.8583 0.2483 C 0 0 0 0 0 0 -0.6241 3.3391 1.2743 C 0 0 0 0 0 0 0.6108 2.7203 1.5461 C 0 0 0 0 0 0 1.0216 1.6086 0.7918 C 0 0 0 0 0 0 0.1952 1.1192 -0.2378 C 0 0 0 0 0 0 -1.0419 1.7353 -0.5164 C 0 0 0 0 0 0 -1.7882 1.2172 -1.5378 O 0 0 0 0 0 0 2.2196 1.0175 1.0660 O 0 0 0 0 0 0 -14.3964 -0.5295 -0.9555 H 0 0 0 0 0 0 -14.6363 -0.9074 0.7680 H 0 0 0 0 0 0 -15.5390 0.3982 0.0088 H 0 0 0 0 0 0 -11.5746 2.3789 0.9450 H 0 0 0 0 0 0 -9.2042 1.7597 1.1169 H 0 0 0 0 0 0 -10.2126 -2.3248 0.1359 H 0 0 0 0 0 0 -12.5681 -1.7126 -0.0213 H 0 0 0 0 0 0 -7.9830 -1.8280 1.0133 H 0 0 0 0 0 0 -5.4117 1.1822 -0.9687 H 0 0 0 0 0 0 -5.3611 1.7403 0.7078 H 0 0 0 0 0 0 -9.5042 5.0928 -1.2007 H 0 0 0 0 0 0 -9.7057 7.4468 -1.9632 H 0 0 0 0 0 0 -7.6617 8.7747 -2.4742 H 0 0 0 0 0 0 -5.4137 7.7414 -2.2207 H 0 0 0 0 0 0 -2.9171 4.4722 0.6342 H 0 0 0 0 0 0 -0.9167 4.1922 1.8692 H 0 0 0 0 0 0 1.2449 3.0993 2.3351 H 0 0 0 0 0 0 0.5009 0.2682 -0.8283 H 0 0 0 0 0 0 -2.5648 1.7408 -1.6939 H 0 0 0 0 0 0 2.4244 0.2870 0.5022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03868466 > 67.7794 > 0.000102924 > 1 > ZINC03868466-1599 $$$$ ZINC03868581 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -5.9508 1.3957 -9.2259 C 0 0 0 0 0 0 -6.6756 1.6762 -10.3977 C 0 0 0 0 0 0 -7.6232 2.7157 -10.3983 C 0 0 0 0 0 0 -7.8476 3.4742 -9.2335 C 0 0 0 0 0 0 -7.1252 3.2037 -8.0467 C 0 0 0 0 0 0 -6.1750 2.1540 -8.0609 C 0 0 0 0 0 0 -7.3439 3.9804 -6.8259 C 0 0 0 0 0 0 -8.1495 5.0415 -6.5064 C 0 0 0 0 0 0 -7.9044 5.3500 -5.1389 C 0 0 0 0 0 0 -6.9638 4.4562 -4.7116 C 0 0 0 0 0 0 -6.6166 3.6198 -5.7293 O 0 0 0 0 0 0 -6.3347 4.2903 -3.4263 C 0 0 0 0 0 0 -5.4539 3.3830 -3.2019 N 0 0 0 0 0 0 -4.9331 3.3269 -1.9534 N 0 0 0 0 0 0 -3.9696 2.4769 -1.5717 C 0 0 0 0 0 0 -3.4633 1.6370 -2.3116 O 0 0 0 0 0 0 -3.4813 2.6012 -0.1289 C 0 0 0 0 0 0 -2.3698 3.5434 -0.0289 N 0 0 0 0 0 0 -1.0379 3.1762 -0.1942 C 0 0 0 0 0 0 -0.3935 1.9589 -0.4856 C 0 0 0 0 0 0 1.0129 1.9274 -0.5706 C 0 0 0 0 0 0 1.7601 3.1059 -0.3644 C 0 0 0 0 0 0 1.1051 4.3233 -0.0805 C 0 0 0 0 0 0 -0.3019 4.3725 0.0028 C 0 0 0 0 0 0 -1.1427 5.4324 0.2528 N 0 0 0 0 0 0 -2.3700 4.8950 0.2007 C 0 0 0 0 0 0 -3.5618 5.7690 0.3836 C 0 0 0 0 0 0 -3.6257 7.1722 0.6689 C 0 0 0 0 0 0 -4.8674 7.5744 0.7340 N 0 0 0 0 0 0 -5.6265 6.4211 0.4942 O 0 0 0 0 0 0 -4.7904 5.3145 0.2804 N 0 0 0 0 0 0 -2.5700 8.0717 0.8594 N 0 0 0 0 0 0 -8.7681 4.4657 -9.2724 F 0 0 0 0 0 0 -5.2212 0.5982 -9.2185 H 0 0 0 0 0 0 -6.5061 1.0965 -11.2928 H 0 0 0 0 0 0 -8.1837 2.9364 -11.2944 H 0 0 0 0 0 0 -5.6039 1.9176 -7.1733 H 0 0 0 0 0 0 -8.8342 5.5380 -7.1769 H 0 0 0 0 0 0 -8.3602 6.1287 -4.5453 H 0 0 0 0 0 0 -6.6443 4.9821 -2.6408 H 0 0 0 0 0 0 -5.2875 4.0009 -1.2876 H 0 0 0 0 0 0 -3.1386 1.6203 0.2020 H 0 0 0 0 0 0 -4.2857 2.8658 0.5545 H 0 0 0 0 0 0 -0.9716 1.0634 -0.6628 H 0 0 0 0 0 0 1.5197 0.9993 -0.8012 H 0 0 0 0 0 0 2.8393 3.0767 -0.4327 H 0 0 0 0 0 0 1.6742 5.2275 0.0690 H 0 0 0 0 0 0 -1.6150 7.7456 0.7594 H 0 0 0 0 0 0 -2.7283 9.0557 1.0095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC03868581 > 31.0152 > 6.1208e-05 > 1 > ZINC03868581-1600 $$$$ ZINC03868667 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3000 7.4059 -2.7152 C 0 0 0 0 0 0 -2.2073 6.4228 -2.2792 C 0 0 0 0 0 0 -1.7328 5.2442 -1.6732 C 0 0 0 0 0 0 -0.3494 5.0286 -1.4936 C 0 0 0 0 0 0 0.5530 6.0303 -1.9237 C 0 0 0 0 0 0 0.0816 7.2102 -2.5323 C 0 0 0 0 0 0 0.0672 3.7506 -0.8801 C 0 0 0 0 0 0 1.1968 3.0204 -1.0948 C 0 0 0 0 0 0 1.4584 1.7443 -0.4024 C 0 0 0 0 0 0 2.5202 1.1223 -0.4642 O 0 0 0 0 0 0 0.3902 1.2456 0.2390 N 0 0 0 0 0 0 0.3544 0.0994 0.9718 N 0 0 0 0 0 0 -0.7931 -0.4054 1.2847 C 0 0 0 0 0 0 -2.1119 0.1464 0.8931 C 0 0 0 0 0 0 -2.3704 1.5227 1.1109 C 0 0 0 0 0 0 -3.5562 2.0946 0.6409 C 0 0 0 0 0 0 -4.5256 1.2994 0.0468 C 0 0 0 0 0 0 -4.3442 -0.0794 -0.1140 C 0 0 0 0 0 0 -3.1234 -0.6656 0.2940 C 0 0 0 0 0 0 -2.9452 -2.1080 0.0628 N 0 3 0 0 0 0 -3.8465 -2.8567 0.4280 O 0 0 0 0 0 0 -1.9309 -2.4959 -0.5084 O 0 5 0 0 0 0 -5.6046 2.0045 -0.3342 O 0 0 0 0 0 0 2.1379 3.4287 -2.0451 N 0 0 0 0 0 0 3.4050 3.7934 -1.7931 C 0 0 0 0 0 0 3.8961 3.8891 -0.6693 O 0 0 0 0 0 0 4.2246 4.0945 -3.0152 C 0 0 0 0 0 0 3.6550 4.7438 -4.1368 C 0 0 0 0 0 0 4.4442 5.0321 -5.2680 C 0 0 0 0 0 0 5.8083 4.6831 -5.2841 C 0 0 0 0 0 0 6.3857 4.0521 -4.1657 C 0 0 0 0 0 0 5.5971 3.7645 -3.0342 C 0 0 0 0 0 0 -1.6663 8.3129 -3.1729 H 0 0 0 0 0 0 -3.2718 6.5667 -2.3953 H 0 0 0 0 0 0 -2.4476 4.5044 -1.3304 H 0 0 0 0 0 0 1.6130 5.9271 -1.7587 H 0 0 0 0 0 0 0.7810 7.9713 -2.8446 H 0 0 0 0 0 0 -0.6615 3.4169 -0.1541 H 0 0 0 0 0 0 -0.4943 1.7317 0.1604 H 0 0 0 0 0 0 -0.7960 -1.3377 1.8500 H 0 0 0 0 0 0 -1.6556 2.1587 1.6128 H 0 0 0 0 0 0 -5.1175 -0.6762 -0.5724 H 0 0 0 0 0 0 -5.2073 2.8303 0.0013 H 0 0 0 0 0 0 1.8359 3.4233 -3.0033 H 0 0 0 0 0 0 2.6147 5.0372 -4.1350 H 0 0 0 0 0 0 4.0034 5.5266 -6.1215 H 0 0 0 0 0 0 6.4134 4.9051 -6.1509 H 0 0 0 0 0 0 7.4336 3.7895 -4.1713 H 0 0 0 0 0 0 6.0417 3.2840 -2.1730 H 0 0 0 0 0 0 -3.8080 3.4308 0.7294 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 3 20 1 22 -1 50 -1 M END > ZINC03868667 > -40.1015 > 8.18369e-05 > 1 > ZINC03868667-1601 $$$$ ZINC03868668 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.3886 -2.9021 0.6089 C 0 0 0 0 0 0 -6.4485 -3.0318 -0.4305 C 0 0 0 0 0 0 -5.5169 -2.0031 -0.6713 C 0 0 0 0 0 0 -5.5145 -0.8357 0.1211 C 0 0 0 0 0 0 -6.4606 -0.7164 1.1651 C 0 0 0 0 0 0 -7.3926 -1.7438 1.4084 C 0 0 0 0 0 0 -4.5387 0.2261 -0.1861 C 0 0 0 0 0 0 -4.7438 1.5667 -0.1640 C 0 0 0 0 0 0 -3.6581 2.5011 -0.4733 C 0 0 0 0 0 0 -3.8196 3.5339 -1.1221 O 0 0 0 0 0 0 -2.4679 2.1119 0.0130 N 0 0 0 0 0 0 -1.2852 2.7107 -0.2637 N 0 0 0 0 0 0 -0.2373 2.1786 0.2576 C 0 0 0 0 0 0 1.1341 2.6637 0.0225 C 0 0 0 0 0 0 2.1558 1.6900 0.1320 C 0 0 0 0 0 0 3.4891 2.0386 -0.1194 C 0 0 0 0 0 0 3.8108 3.3401 -0.4782 C 0 0 0 0 0 0 2.8323 4.3360 -0.5847 C 0 0 0 0 0 0 1.4832 4.0078 -0.3178 C 0 0 0 0 0 0 0.4995 5.0973 -0.3642 N 0 3 0 0 0 0 0.3995 5.7304 -1.4116 O 0 0 0 0 0 0 -0.1034 5.3728 0.6697 O 0 5 0 0 0 0 5.1293 3.5001 -0.6861 O 0 0 0 0 0 0 -6.0181 2.0970 0.0604 N 0 0 0 0 0 0 -6.3301 3.0154 0.9874 C 0 0 0 0 0 0 -5.5391 3.4535 1.8208 O 0 0 0 0 0 0 -7.7542 3.4898 0.9518 C 0 0 0 0 0 0 -8.8144 2.6021 0.6480 C 0 0 0 0 0 0 -10.1459 3.0631 0.6354 C 0 0 0 0 0 0 -10.4291 4.4096 0.9345 C 0 0 0 0 0 0 -9.3813 5.2942 1.2537 C 0 0 0 0 0 0 -8.0501 4.8336 1.2674 C 0 0 0 0 0 0 -8.1012 -3.6924 0.7965 H 0 0 0 0 0 0 -6.4401 -3.9207 -1.0446 H 0 0 0 0 0 0 -4.8037 -2.1125 -1.4762 H 0 0 0 0 0 0 -6.4637 0.1541 1.8049 H 0 0 0 0 0 0 -8.1050 -1.6450 2.2146 H 0 0 0 0 0 0 -3.5553 -0.1482 -0.4376 H 0 0 0 0 0 0 -2.4222 1.3010 0.6083 H 0 0 0 0 0 0 -0.3375 1.2939 0.8889 H 0 0 0 0 0 0 1.9334 0.6658 0.3921 H 0 0 0 0 0 0 3.1113 5.3440 -0.8486 H 0 0 0 0 0 0 5.2846 2.5579 -0.4789 H 0 0 0 0 0 0 -6.7525 1.7823 -0.5492 H 0 0 0 0 0 0 -8.6190 1.5609 0.4349 H 0 0 0 0 0 0 -10.9515 2.3824 0.4012 H 0 0 0 0 0 0 -11.4498 4.7634 0.9256 H 0 0 0 0 0 0 -9.5952 6.3265 1.4906 H 0 0 0 0 0 0 -7.2465 5.5136 1.5172 H 0 0 0 0 0 0 4.5159 1.1425 -0.0351 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 3 20 1 22 -1 50 -1 M END > ZINC03868668 > -35.2308 > 5.88254e-05 > 1 > ZINC03868668-1602 $$$$ ZINC03868856 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.4620 3.4744 -10.1889 C 0 0 0 0 0 0 -0.3064 4.2720 -10.2957 C 0 0 0 0 0 0 0.6771 4.2176 -9.2907 C 0 0 0 0 0 0 0.4932 3.3649 -8.1888 C 0 0 0 0 0 0 -0.6679 2.5451 -8.0532 C 0 0 0 0 0 0 -1.6396 2.6215 -9.0799 C 0 0 0 0 0 0 -0.5262 1.8212 -6.8210 C 0 0 0 0 0 0 0.6761 2.1640 -6.2553 C 0 0 0 0 0 0 1.2764 3.1061 -7.0772 N 0 0 0 0 0 0 2.1829 3.5138 -6.8962 H 0 0 0 0 0 0 -1.4937 0.8376 -6.3019 C 0 0 0 0 0 0 -1.8608 0.7284 -5.0701 N 0 0 0 0 0 0 -1.4764 1.6616 -4.2041 N 0 0 0 0 0 0 -1.7696 1.6070 -2.8559 C 0 0 0 0 0 0 -2.4157 0.6276 -2.3395 N 0 0 0 0 0 0 -2.6530 -0.0131 -3.0877 H 0 0 0 0 0 0 -1.1089 3.0613 -1.9916 S 0 0 0 0 0 0 -1.8789 2.8904 -0.3516 C 0 0 1 0 0 0 -2.0559 1.8410 -0.1175 H 0 0 0 0 0 0 -1.0361 3.5136 0.7645 C 0 0 0 0 0 0 -2.0048 4.4797 1.4238 C 0 0 0 0 0 0 -1.6816 5.1461 2.4067 O 0 0 0 0 0 0 -3.1898 4.5013 0.7932 N 0 0 0 0 0 0 -3.1993 3.6437 -0.2416 C 0 0 0 0 0 0 -4.1245 3.4829 -1.0375 O 0 0 0 0 0 0 -4.2925 5.3350 1.1678 C 0 0 0 0 0 0 -4.7380 5.3770 2.5098 C 0 0 0 0 0 0 -5.8237 6.1937 2.8748 C 0 0 0 0 0 0 -6.4753 6.9778 1.9042 C 0 0 0 0 0 0 -6.0473 6.9561 0.5570 C 0 0 0 0 0 0 -4.9552 6.1307 0.2016 C 0 0 0 0 0 0 -6.7261 7.7840 -0.4608 N 0 3 0 0 0 0 -7.7127 8.4289 -0.1189 O 0 0 0 0 0 0 -6.2681 7.7977 -1.5993 O 0 5 0 0 0 0 -2.2178 3.5188 -10.9614 H 0 0 0 0 0 0 -0.1767 4.9243 -11.1485 H 0 0 0 0 0 0 1.5641 4.8274 -9.3716 H 0 0 0 0 0 0 -2.5339 2.0206 -9.0106 H 0 0 0 0 0 0 1.1530 1.7997 -5.3538 H 0 0 0 0 0 0 -1.9324 0.1502 -7.0264 H 0 0 0 0 0 0 -1.0082 2.4785 -4.5786 H 0 0 0 0 0 0 -0.6963 2.7689 1.4844 H 0 0 0 0 0 0 -0.1708 4.0599 0.3893 H 0 0 0 0 0 0 -4.2497 4.7843 3.2712 H 0 0 0 0 0 0 -6.1564 6.2197 3.9025 H 0 0 0 0 0 0 -7.3076 7.6018 2.1970 H 0 0 0 0 0 0 -4.6303 6.1089 -0.8293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 47 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC03868856 > 18_S_17_24_20_19 > 17.4721 > 7.37506e-05 > 1 > 18_S_17_24_20_19 > 18_S_17_24_20_19 > ZINC03868856-1603 $$$$ ZINC03868979 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2323 4.3046 1.8537 C 0 0 0 0 0 0 -3.5964 4.3349 1.1630 C 0 0 0 0 0 0 -3.4765 3.6396 -0.0689 O 0 0 0 0 0 0 -4.5417 3.6025 -0.9455 C 0 0 0 0 0 0 -5.8232 4.1085 -0.6022 C 0 0 0 0 0 0 -6.9108 4.0259 -1.4977 C 0 0 0 0 0 0 -6.7127 3.4237 -2.7571 C 0 0 0 0 0 0 -5.4520 2.9194 -3.1126 C 0 0 0 0 0 0 -4.3577 3.0091 -2.2280 C 0 0 0 0 0 0 -3.1755 2.4721 -2.6926 O 0 0 0 0 0 0 -1.9390 3.0332 -2.2673 C 0 0 0 0 0 0 -0.7908 2.7477 -3.2281 C 0 0 0 0 0 0 -1.0460 2.0561 -4.4345 C 0 0 0 0 0 0 -0.0056 1.7845 -5.3411 C 0 0 0 0 0 0 1.3046 2.2036 -5.0530 C 0 0 0 0 0 0 1.5780 2.8965 -3.8572 C 0 0 0 0 0 0 0.5328 3.1746 -2.9356 C 0 0 0 0 0 0 0.8444 3.8746 -1.7441 C 0 0 0 0 0 0 2.1643 4.2862 -1.4768 C 0 0 0 0 0 0 3.1913 4.0051 -2.3956 C 0 0 0 0 0 0 2.8979 3.3114 -3.5838 C 0 0 0 0 0 0 -5.2244 2.0704 -4.9321 Br 0 0 0 0 0 0 -8.2249 4.5604 -1.0968 C 0 0 0 0 0 0 -9.2447 4.5003 -1.8863 N 0 0 0 0 0 0 -10.2915 5.0802 -1.2016 N 0 0 0 0 0 0 -11.5103 5.1644 -1.7755 C 0 0 0 0 0 0 -12.5668 4.7014 -3.5172 H 0 0 0 0 0 0 -12.5365 5.7213 -1.1300 N 0 0 0 0 0 0 -1.4711 4.7851 1.2384 H 0 0 0 0 0 0 -2.2651 4.8239 2.8116 H 0 0 0 0 0 0 -1.9111 3.2793 2.0400 H 0 0 0 0 0 0 -3.8971 5.3700 0.9937 H 0 0 0 0 0 0 -4.3413 3.8563 1.8003 H 0 0 0 0 0 0 -5.9900 4.5580 0.3644 H 0 0 0 0 0 0 -7.5169 3.3351 -3.4718 H 0 0 0 0 0 0 -1.6729 2.6014 -1.3021 H 0 0 0 0 0 0 -2.0278 4.1153 -2.1559 H 0 0 0 0 0 0 -2.0455 1.7253 -4.6772 H 0 0 0 0 0 0 -0.2138 1.2535 -6.2587 H 0 0 0 0 0 0 2.0980 1.9903 -5.7547 H 0 0 0 0 0 0 0.0837 4.1071 -1.0150 H 0 0 0 0 0 0 2.3905 4.8180 -0.5639 H 0 0 0 0 0 0 4.2043 4.3201 -2.1901 H 0 0 0 0 0 0 3.6925 3.0989 -4.2844 H 0 0 0 0 0 0 -8.2787 5.0054 -0.0988 H 0 0 0 0 0 0 -10.1122 5.4312 -0.2698 H 0 0 0 0 0 0 -12.4423 6.0974 -0.1958 H 0 0 0 0 0 0 -13.4527 5.7888 -1.5513 H 0 0 0 0 0 0 -11.6969 4.6851 -3.0067 N 0 3 0 0 0 0 -10.8838 4.2718 -3.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 28 1 0 0 0 26 49 2 0 0 0 27 49 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03868979 > 25.4503 > 0.000127559 > 1 > ZINC03868979-1604 $$$$ ZINC03871672 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.9166 9.2788 5.9141 C 0 0 0 0 0 0 5.1206 8.8364 4.5928 C 0 0 0 0 0 0 4.3383 7.7866 4.0729 C 0 0 0 0 0 0 3.3525 7.1724 4.8743 C 0 0 0 0 0 0 3.1470 7.6223 6.1955 C 0 0 0 0 0 0 3.9297 8.6723 6.7150 C 0 0 0 0 0 0 2.4993 6.0534 4.3101 C 0 0 0 0 0 0 3.2819 5.0739 3.6498 O 0 0 0 0 0 0 2.6810 4.0469 3.0226 C 0 0 0 0 0 0 1.4534 3.9257 2.9777 O 0 0 0 0 0 0 3.6608 3.0961 2.3957 C 0 0 0 0 0 0 5.0397 3.4338 2.3616 C 0 0 0 0 0 0 5.9901 2.5692 1.7878 C 0 0 0 0 0 0 5.5819 1.3426 1.2401 C 0 0 0 0 0 0 4.2227 0.9871 1.2650 C 0 0 0 0 0 0 3.2555 1.8550 1.8212 C 0 0 0 0 0 0 1.9517 1.4197 1.8554 O 0 0 0 0 0 0 1.1828 1.5178 0.7512 C 0 0 0 0 0 0 1.5259 1.9947 -0.3320 O 0 0 0 0 0 0 -0.2436 0.9950 0.9864 C 0 0 0 0 0 0 -1.0075 1.9239 1.9556 C 0 0 0 0 0 0 -2.4669 1.4782 2.1596 C 0 0 0 0 0 0 -3.2369 1.3393 0.8282 C 0 0 0 0 0 0 -2.4768 0.3706 -0.0987 C 0 0 0 0 0 0 -1.0206 0.8097 -0.3382 C 0 0 0 0 0 0 -3.5032 2.6939 0.1371 C 0 0 0 0 0 0 -4.4836 4.9038 0.8041 C 0 0 0 0 0 0 -3.8129 5.5586 -0.1433 N 0 0 0 0 0 0 -5.2975 5.5804 1.6115 N 0 0 0 0 0 0 5.5184 10.0829 6.3137 H 0 0 0 0 0 0 5.8789 9.3018 3.9792 H 0 0 0 0 0 0 4.4999 7.4500 3.0589 H 0 0 0 0 0 0 2.3932 7.1622 6.8177 H 0 0 0 0 0 0 3.7753 9.0126 7.7292 H 0 0 0 0 0 0 1.7798 6.4849 3.6128 H 0 0 0 0 0 0 1.9323 5.5829 5.1146 H 0 0 0 0 0 0 5.3967 4.3656 2.7765 H 0 0 0 0 0 0 7.0351 2.8463 1.7727 H 0 0 0 0 0 0 6.3102 0.6734 0.8047 H 0 0 0 0 0 0 3.9182 0.0379 0.8486 H 0 0 0 0 0 0 -0.1440 0.0170 1.4587 H 0 0 0 0 0 0 -0.5022 1.9382 2.9232 H 0 0 0 0 0 0 -0.9722 2.9519 1.5925 H 0 0 0 0 0 0 -2.9719 2.1669 2.8370 H 0 0 0 0 0 0 -2.4666 0.5136 2.6704 H 0 0 0 0 0 0 -4.2040 0.8822 1.0459 H 0 0 0 0 0 0 -2.9958 0.2685 -1.0529 H 0 0 0 0 0 0 -2.4757 -0.6263 0.3456 H 0 0 0 0 0 0 -1.0016 1.7311 -0.9214 H 0 0 0 0 0 0 -0.5143 0.0635 -0.9533 H 0 0 0 0 0 0 -2.5602 3.1971 -0.0747 H 0 0 0 0 0 0 -3.9974 2.5336 -0.8223 H 0 0 0 0 0 0 -3.1806 5.0623 -0.7566 H 0 0 0 0 0 0 -3.8877 6.5563 -0.2829 H 0 0 0 0 0 0 -5.8163 5.1184 2.3468 H 0 0 0 0 0 0 -5.4290 6.5793 1.5319 H 0 0 0 0 0 0 -4.3509 3.5788 0.9544 N 0 3 0 0 0 0 -4.8919 3.0963 1.6587 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 57 2 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03871672 > 19.6749 > 9.70089e-05 > 1 > ZINC03871672-1605 $$$$ ZINC03872130 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -5.0787 0.0083 -0.0583 C 0 0 0 0 0 0 -4.0631 -0.6755 0.6349 C 0 0 0 0 0 0 -2.7529 -0.1590 0.6581 C 0 0 0 0 0 0 -2.4399 1.0494 -0.0082 C 0 0 0 0 0 0 -3.4692 1.7240 -0.7010 C 0 0 0 0 0 0 -4.7804 1.2100 -0.7266 C 0 0 0 0 0 0 -1.0821 1.6347 -0.0406 C 0 0 0 0 0 0 0.1240 1.0190 0.0178 C 0 0 0 0 0 0 0.2073 -0.3825 0.0323 N 0 0 0 0 0 0 1.3066 -1.0344 0.0574 C 0 0 0 0 0 0 2.6329 -0.2680 0.0888 C 0 0 0 0 0 0 2.5059 1.1909 0.0433 N 0 0 0 0 0 0 1.3073 1.8642 0.0177 C 0 0 0 0 0 0 1.4572 3.1481 0.0137 N 0 0 0 0 0 0 2.8740 3.4822 -0.0026 C 0 0 2 0 0 0 3.4843 2.0766 0.0804 C 0 0 0 0 0 0 4.6864 1.8302 0.1857 O 0 0 0 0 0 0 3.2965 4.3642 1.1945 C 0 0 0 0 0 0 2.6938 5.7625 1.1698 C 0 0 0 0 0 0 3.4437 6.8475 0.6666 C 0 0 0 0 0 0 2.8898 8.1423 0.6415 C 0 0 0 0 0 0 1.5831 8.3585 1.1220 C 0 0 0 0 0 0 0.8336 7.2802 1.6274 C 0 0 0 0 0 0 1.3872 5.9859 1.6538 C 0 0 0 0 0 0 1.0358 9.6066 1.1021 O 0 0 0 0 0 0 3.2387 4.1020 -1.2169 O 0 0 0 0 0 0 1.2866 -2.5269 0.0543 C 0 0 0 0 0 0 2.4865 -3.2677 0.1807 C 0 0 0 0 0 0 2.4622 -4.6768 0.1800 C 0 0 0 0 0 0 1.2384 -5.3613 0.0530 C 0 0 0 0 0 0 0.0404 -4.6363 -0.0738 C 0 0 0 0 0 0 0.0628 -3.2282 -0.0734 C 0 0 0 0 0 0 1.2028 -6.7235 0.0513 O 0 0 0 0 0 0 -6.0837 -0.3879 -0.0772 H 0 0 0 0 0 0 -4.2874 -1.5972 1.1516 H 0 0 0 0 0 0 -1.9963 -0.6962 1.2091 H 0 0 0 0 0 0 -3.2550 2.6439 -1.2257 H 0 0 0 0 0 0 -5.5563 1.7373 -1.2621 H 0 0 0 0 0 0 3.1746 -0.5368 0.9964 H 0 0 0 0 0 0 -1.0924 2.7164 -0.0685 H 0 0 0 0 0 0 3.2437 -0.5852 -0.7574 H 0 0 0 0 0 0 3.0194 3.8814 2.1330 H 0 0 0 0 0 0 4.3846 4.4481 1.2209 H 0 0 0 0 0 0 4.4484 6.6931 0.2986 H 0 0 0 0 0 0 3.4772 8.9610 0.2531 H 0 0 0 0 0 0 -0.1686 7.4465 1.9949 H 0 0 0 0 0 0 0.7996 5.1650 2.0392 H 0 0 0 0 0 0 1.6103 10.2688 0.7513 H 0 0 0 0 0 0 3.0092 5.0160 -1.1346 H 0 0 0 0 0 0 3.4416 -2.7747 0.2805 H 0 0 0 0 0 0 3.3897 -5.2215 0.2777 H 0 0 0 0 0 0 -0.8994 -5.1603 -0.1731 H 0 0 0 0 0 0 -0.8712 -2.6935 -0.1758 H 0 0 0 0 0 0 2.0504 -7.1321 0.1311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 40 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03872130 > 15_R_26_14_16_18 > 29.6603 > 9.71441e-05 > 1 > 15_R_26_14_16_18 > 15_R_26_14_16_18 > ZINC03872130-1606 $$$$ ZINC03872130 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -4.9260 -0.4327 0.0391 C 0 0 0 0 0 0 -4.3768 0.1259 1.2091 C 0 0 0 0 0 0 -3.1898 0.8809 1.1404 C 0 0 0 0 0 0 -2.5458 1.0797 -0.1002 C 0 0 0 0 0 0 -3.1012 0.5191 -1.2708 C 0 0 0 0 0 0 -4.2877 -0.2363 -1.2005 C 0 0 0 0 0 0 -1.2625 1.8965 -0.1755 C 0 0 0 0 0 0 0.0289 1.0847 -0.1117 C 0 0 0 0 0 0 0.0759 -0.1993 -0.1149 N 0 0 0 0 0 0 1.2999 -0.9025 -0.0401 C 0 0 0 0 0 0 2.4648 -0.2064 0.0073 C 0 0 0 0 0 0 2.4397 1.1923 0.0028 N 0 0 0 0 0 0 1.2800 1.9188 -0.0461 C 0 0 0 0 0 0 1.4493 3.1982 -0.0191 N 0 0 0 0 0 0 2.8841 3.4704 0.0167 C 0 0 2 0 0 0 3.4535 2.0377 0.0787 C 0 0 0 0 0 0 4.6472 1.7575 0.2001 O 0 0 0 0 0 0 3.3062 4.3051 1.2480 C 0 0 0 0 0 0 2.7504 5.7226 1.2479 C 0 0 0 0 0 0 3.5420 6.7929 0.7780 C 0 0 0 0 0 0 3.0312 8.1055 0.7747 C 0 0 0 0 0 0 1.7265 8.3544 1.2443 C 0 0 0 0 0 0 0.9360 7.2911 1.7179 C 0 0 0 0 0 0 1.4463 5.9789 1.7226 C 0 0 0 0 0 0 1.2201 9.6197 1.2455 O 0 0 0 0 0 0 3.3040 4.1123 -1.1681 O 0 0 0 0 0 0 1.2495 -2.3822 -0.0875 C 0 0 0 0 0 0 2.3692 -3.1392 -0.5048 C 0 0 0 0 0 0 2.3112 -4.5467 -0.5286 C 0 0 0 0 0 0 1.1342 -5.2107 -0.1322 C 0 0 0 0 0 0 0.0167 -4.4665 0.2862 C 0 0 0 0 0 0 0.0737 -3.0596 0.3097 C 0 0 0 0 0 0 1.0678 -6.5720 -0.1508 O 0 0 0 0 0 0 -5.8348 -1.0146 0.0925 H 0 0 0 0 0 0 -4.8652 -0.0278 2.1604 H 0 0 0 0 0 0 -2.7754 1.3000 2.0458 H 0 0 0 0 0 0 -2.6146 0.6565 -2.2257 H 0 0 0 0 0 0 -4.7059 -0.6689 -2.0978 H 0 0 0 0 0 0 3.4558 -0.6369 0.0514 H 0 0 0 0 0 0 -1.2649 2.6272 0.6344 H 0 0 0 0 0 0 -1.2672 2.4722 -1.1018 H 0 0 0 0 0 0 2.9921 3.8069 2.1667 H 0 0 0 0 0 0 4.3957 4.3526 1.3025 H 0 0 0 0 0 0 4.5465 6.6145 0.4200 H 0 0 0 0 0 0 3.6501 8.9129 0.4119 H 0 0 0 0 0 0 -0.0641 7.4837 2.0784 H 0 0 0 0 0 0 0.8277 5.1713 2.0861 H 0 0 0 0 0 0 1.8211 10.2723 0.9217 H 0 0 0 0 0 0 3.1536 5.0391 -1.0486 H 0 0 0 0 0 0 3.2786 -2.6538 -0.8234 H 0 0 0 0 0 0 3.1762 -5.1046 -0.8548 H 0 0 0 0 0 0 -0.8874 -4.9736 0.5900 H 0 0 0 0 0 0 -0.7942 -2.5043 0.6354 H 0 0 0 0 0 0 1.8599 -6.9868 -0.4540 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03872130 > 15_R_26_14_16_18 > 28.6911 > 9.62996e-05 > 1 > 15_R_26_14_16_18 > 15_R_26_14_16_18 > ZINC03872130-1607 $$$$ ZINC03872762 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -1.8939 2.2784 -0.1105 C 0 0 0 0 0 0 -0.9700 1.3687 -0.6489 C 0 0 0 0 0 0 0.3566 1.7928 -0.8272 C 0 0 0 0 0 0 0.7796 3.0308 -0.5071 N 0 0 0 0 0 0 -0.1016 3.9052 0.0137 C 0 0 0 0 0 0 -1.4529 3.5707 0.2248 C 0 0 0 0 0 0 0.3141 5.1421 0.3260 N 0 0 0 0 0 0 1.8928 5.8373 0.3380 S 0 0 0 0 0 0 1.6494 7.2879 0.3327 O 0 0 0 0 0 0 2.6151 5.2001 1.4497 O 0 0 0 0 0 0 2.6241 5.3677 -1.2305 C 0 0 0 0 0 0 3.6087 4.3629 -1.2779 C 0 0 0 0 0 0 4.1749 3.9979 -2.5153 C 0 0 0 0 0 0 3.7683 4.6479 -3.7080 C 0 0 0 0 0 0 2.7712 5.6449 -3.6450 C 0 0 0 0 0 0 2.2023 6.0108 -2.4088 C 0 0 0 0 0 0 4.2845 4.3107 -4.9612 N 0 0 0 0 0 0 5.5467 4.2310 -5.1164 C 0 0 0 0 0 0 6.2021 3.8585 -6.3959 C 0 0 0 0 0 0 7.5806 3.7458 -6.6860 C 0 0 0 0 0 0 7.6553 3.3701 -8.0231 C 0 0 0 0 0 0 8.9334 3.1816 -8.5933 C 0 0 0 0 0 0 10.1028 3.3691 -7.8272 C 0 0 0 0 0 0 10.0193 3.7503 -6.4705 C 0 0 0 0 0 0 8.7533 3.9356 -5.9112 C 0 0 0 0 0 0 8.8299 4.3920 -4.2719 S 0 0 0 0 0 0 10.6073 4.3081 -4.4295 C 0 0 0 0 0 0 11.1076 3.9596 -5.6329 N 0 0 0 0 0 0 6.4113 3.2380 -8.5954 N 0 0 0 0 0 0 6.1515 2.9806 -9.5367 H 0 0 0 0 0 0 5.5213 3.5468 -7.5623 C 0 0 0 0 0 0 4.1751 3.5203 -7.7568 O 0 0 0 0 0 0 -2.9239 1.9912 0.0425 H 0 0 0 0 0 0 -1.2674 0.3662 -0.9200 H 0 0 0 0 0 0 1.0972 1.1235 -1.2396 H 0 0 0 0 0 0 -2.1505 4.2827 0.6400 H 0 0 0 0 0 0 -0.3781 5.7510 0.7215 H 0 0 0 0 0 0 3.9063 3.8672 -0.3654 H 0 0 0 0 0 0 4.9119 3.2084 -2.5382 H 0 0 0 0 0 0 2.4416 6.1372 -4.5487 H 0 0 0 0 0 0 1.4448 6.7785 -2.3544 H 0 0 0 0 0 0 6.2034 4.4505 -4.2750 H 0 0 0 0 0 0 9.0234 2.8899 -9.6292 H 0 0 0 0 0 0 11.0728 3.2211 -8.2782 H 0 0 0 0 0 0 11.2874 4.5204 -3.6172 H 0 0 0 0 0 0 3.7740 3.7569 -6.9245 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 31 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 46 1 0 0 0 M END > ZINC03872762 > -15.2227 > 0.000145265 > 1 > ZINC03872762-1608 $$$$ ZINC03875107 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 2.6397 11.4668 3.0167 C 0 0 0 0 0 0 2.8778 9.0757 2.3388 C 0 0 0 0 0 0 3.9570 8.0453 1.9499 C 0 0 2 0 0 0 4.2606 8.1995 0.9120 H 0 0 0 0 0 0 3.4882 6.6035 2.1133 C 0 0 0 0 0 0 3.3434 6.0558 3.4034 C 0 0 0 0 0 0 2.9394 4.7203 3.5661 C 0 0 0 0 0 0 2.6800 3.9087 2.4448 C 0 0 0 0 0 0 2.8166 4.4350 1.1285 C 0 0 0 0 0 0 3.2225 5.7906 0.9871 C 0 0 0 0 0 0 2.5549 3.5626 -0.1217 C 0 0 2 0 0 0 1.1541 2.9876 -0.1405 C 0 0 0 0 0 0 -0.0679 3.6818 -0.2221 C 0 0 0 0 0 0 -1.2630 2.9270 -0.2179 C 0 0 0 0 0 0 -1.2297 1.5134 -0.1334 C 0 0 0 0 0 0 -0.0001 0.8222 -0.0514 C 0 0 0 0 0 0 1.1795 1.5934 -0.0575 C 0 0 0 0 0 0 2.5359 1.1568 0.0040 N 0 3 0 0 0 0 3.3282 2.2504 -0.0691 C 0 0 0 0 0 0 4.7620 2.0088 -0.0733 C 0 0 0 0 0 0 5.2281 0.6849 0.0335 C 0 0 0 0 0 0 4.3163 -0.3935 0.1250 C 0 0 0 0 0 0 2.9346 -0.1294 0.0988 C 0 0 0 0 0 0 6.6690 0.7584 0.0170 C 0 0 0 0 0 0 7.7433 -0.1561 0.0882 C 0 0 0 0 0 0 9.0767 0.2939 0.0317 C 0 0 0 0 0 0 9.3630 1.6663 -0.0992 C 0 0 0 0 0 0 8.3188 2.6069 -0.1734 C 0 0 0 0 0 0 6.9804 2.1749 -0.1151 C 0 0 0 0 0 0 5.7851 2.9156 -0.1706 N 0 0 0 0 0 0 5.6932 3.9125 -0.3075 H 0 0 0 0 0 0 2.8224 4.2482 -1.3301 O 0 0 0 0 0 0 2.3098 2.6117 2.6676 O 0 0 0 0 0 0 5.0704 8.3411 2.7687 O 0 0 0 0 0 0 1.7085 11.6110 2.4663 H 0 0 0 0 0 0 2.3929 11.2027 4.0467 H 0 0 0 0 0 0 3.1693 12.4208 3.0363 H 0 0 0 0 0 0 2.0368 9.0466 1.6438 H 0 0 0 0 0 0 2.4836 8.8357 3.3284 H 0 0 0 0 0 0 3.5543 6.6513 4.2817 H 0 0 0 0 0 0 2.8439 4.3248 4.5686 H 0 0 0 0 0 0 3.3527 6.2170 0.0030 H 0 0 0 0 0 0 -0.1023 4.7604 -0.2800 H 0 0 0 0 0 0 -2.2187 3.4317 -0.2794 H 0 0 0 0 0 0 -2.1595 0.9591 -0.1333 H 0 0 0 0 0 0 0.0091 -0.2570 0.0099 H 0 0 0 0 0 0 4.6837 -1.4080 0.2021 H 0 0 0 0 0 0 2.1722 -0.8920 0.1505 H 0 0 0 0 0 0 7.5456 -1.2138 0.1843 H 0 0 0 0 0 0 9.8874 -0.4196 0.0854 H 0 0 0 0 0 0 10.3917 1.9960 -0.1455 H 0 0 0 0 0 0 8.5563 3.6554 -0.2778 H 0 0 0 0 0 0 2.1112 4.8484 -1.5044 H 0 0 0 0 0 0 2.2158 2.4103 3.5933 H 0 0 0 0 0 0 5.7244 7.6569 2.6624 H 0 0 0 0 0 0 3.4788 10.4268 2.3841 N 0 3 0 0 0 0 4.3316 10.2905 2.9213 H 0 0 0 0 0 0 3.7522 10.7149 1.4562 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 56 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 56 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 42 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 30 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 2 18 1 56 1 M END > ZINC03875107 > 3_S_34_2_5_4 > 11_R_32_19_9_12 > 123.37 > 6.88297e-05 > 1 > 3_S_34_2_5_4 > 11_R_32_19_9_12 > 3_S_34_2_5_4 > 11_R_32_19_9_12 > ZINC03875107-1609 $$$$ ZINC03876064 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.5966 11.8984 1.9697 C 0 0 0 0 0 0 6.7643 13.0189 1.7886 C 0 0 0 0 0 0 5.3900 12.8416 1.5343 C 0 0 0 0 0 0 4.8371 11.5440 1.4504 C 0 0 0 0 0 0 5.6787 10.4232 1.6523 C 0 0 0 0 0 0 7.0532 10.6017 1.9053 C 0 0 0 0 0 0 3.3680 11.3765 1.1907 C 0 0 0 0 0 0 2.5577 12.2606 1.4649 O 0 0 0 0 0 0 3.0142 10.2564 0.5556 N 0 0 0 0 0 0 1.6543 9.8013 0.2958 C 0 0 1 0 0 0 0.9892 10.2156 1.0571 H 0 0 0 0 0 0 1.1697 10.2504 -1.1040 C 0 0 0 0 0 0 0.9842 11.7712 -1.2556 C 0 0 0 0 0 0 0.4766 12.1808 -2.6455 C 0 0 0 0 0 0 1.3238 14.5274 -2.9820 C 0 0 0 0 0 0 2.5850 14.1281 -3.1436 N 0 0 0 0 0 0 1.0402 15.8264 -3.0465 N 0 0 0 0 0 0 1.6585 8.2780 0.4558 C 0 0 0 0 0 0 2.6327 7.6548 0.0355 O 0 0 0 0 0 0 0.5878 7.7278 1.0524 N 0 0 0 0 0 0 0.3155 6.3565 1.3134 C 0 0 0 0 0 0 0.9241 5.2891 0.6092 C 0 0 0 0 0 0 0.5872 3.9550 0.9079 C 0 0 0 0 0 0 -0.3652 3.6694 1.9054 C 0 0 0 0 0 0 -0.7036 2.3341 2.2066 C 0 0 0 0 0 0 -1.6581 2.0559 3.2042 C 0 0 0 0 0 0 -2.2766 3.1108 3.9027 C 0 0 0 0 0 0 -1.9421 4.4464 3.6054 C 0 0 0 0 0 0 -0.9865 4.7308 2.6071 C 0 0 0 0 0 0 -0.6466 6.0654 2.3050 C 0 0 0 0 0 0 8.6500 12.0333 2.1712 H 0 0 0 0 0 0 7.1800 14.0143 1.8551 H 0 0 0 0 0 0 4.7556 13.7081 1.4120 H 0 0 0 0 0 0 5.2839 9.4173 1.6291 H 0 0 0 0 0 0 7.6912 9.7428 2.0602 H 0 0 0 0 0 0 3.7302 9.5638 0.3739 H 0 0 0 0 0 0 1.8660 9.8836 -1.8604 H 0 0 0 0 0 0 0.2179 9.7607 -1.3176 H 0 0 0 0 0 0 0.2970 12.1293 -0.4870 H 0 0 0 0 0 0 1.9325 12.2732 -1.0700 H 0 0 0 0 0 0 1.1432 11.8148 -3.4275 H 0 0 0 0 0 0 -0.4975 11.7258 -2.8316 H 0 0 0 0 0 0 2.8222 13.1477 -3.0842 H 0 0 0 0 0 0 3.3485 14.7694 -3.3070 H 0 0 0 0 0 0 0.0956 16.1687 -2.9289 H 0 0 0 0 0 0 1.7510 16.5270 -3.2066 H 0 0 0 0 0 0 -0.0858 8.3755 1.4279 H 0 0 0 0 0 0 1.6497 5.4641 -0.1706 H 0 0 0 0 0 0 1.0639 3.1519 0.3649 H 0 0 0 0 0 0 -0.2339 1.5180 1.6767 H 0 0 0 0 0 0 -1.9151 1.0318 3.4343 H 0 0 0 0 0 0 -3.0076 2.8942 4.6686 H 0 0 0 0 0 0 -2.4223 5.2463 4.1497 H 0 0 0 0 0 0 -1.1274 6.8642 2.8500 H 0 0 0 0 0 0 0.3398 13.6437 -2.7574 N 0 3 0 0 0 0 -0.6028 13.9799 -2.6094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 55 2 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03876064 > 10_S_9_18_12_11 > -25.1469 > 7.57122e-05 > 1 > 10_S_9_18_12_11 > 10_S_9_18_12_11 > ZINC03876064-1610 $$$$ ZINC03880446 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.2190 -1.1361 -0.2037 C 0 0 0 0 0 0 2.0291 -0.2282 0.0754 C 0 0 0 0 0 0 1.9716 0.3784 1.1418 O 0 0 0 0 0 0 1.1151 -0.1386 -0.9053 N 0 0 0 0 0 0 -0.0903 0.6124 -0.9222 C 0 0 0 0 0 0 -0.6057 0.9969 -2.1779 C 0 0 0 0 0 0 -1.8037 1.7314 -2.2630 C 0 0 0 0 0 0 -2.5052 2.0870 -1.0946 C 0 0 0 0 0 0 -2.0138 1.6700 0.1615 C 0 0 0 0 0 0 -0.8127 0.9415 0.2492 C 0 0 0 0 0 0 -3.6854 2.8255 -1.1998 N 0 0 0 0 0 0 -3.6619 4.0713 -0.8388 C 0 0 0 0 0 0 -4.8981 4.9096 -0.9214 C 0 0 0 0 0 0 -6.0079 4.4047 -1.3643 N 0 0 0 0 0 0 -7.1294 5.2338 -1.4279 C 0 0 0 0 0 0 -8.1790 5.0520 -0.5064 C 0 0 0 0 0 0 -9.3133 5.8848 -0.5463 C 0 0 0 0 0 0 -9.4111 6.9143 -1.5060 C 0 0 0 0 0 0 -8.3713 7.0754 -2.4522 C 0 0 0 0 0 0 -7.2412 6.2373 -2.4148 C 0 0 0 0 0 0 -10.5868 7.7112 -1.5016 N 0 0 0 0 0 0 -10.7443 8.9692 -1.9465 C 0 0 0 0 0 0 -9.8451 9.6625 -2.4151 O 0 0 0 0 0 0 -12.1450 9.5514 -1.8165 C 0 0 0 0 0 0 -4.7238 6.2280 -0.4820 N 0 0 0 0 0 0 -5.5369 6.8196 -0.5209 H 0 0 0 0 0 0 -3.6074 6.8246 -0.0222 C 0 0 0 0 0 0 -3.5799 8.1740 0.3801 C 0 0 0 0 0 0 -2.3739 8.7308 0.8520 C 0 0 0 0 0 0 -1.2056 7.9430 0.9205 C 0 0 0 0 0 0 -1.2342 6.5927 0.5167 C 0 0 0 0 0 0 -2.4395 6.0379 0.0445 C 0 0 0 0 0 0 -2.5389 4.7566 -0.3581 N 0 0 0 0 0 0 -1.6883 4.2230 -0.2924 H 0 0 0 0 0 0 3.7931 -0.7655 -1.0527 H 0 0 0 0 0 0 3.8797 -1.1713 0.6632 H 0 0 0 0 0 0 2.8856 -2.1517 -0.4167 H 0 0 0 0 0 0 1.3399 -0.6236 -1.7586 H 0 0 0 0 0 0 -0.0850 0.7414 -3.0889 H 0 0 0 0 0 0 -2.1862 2.0268 -3.2296 H 0 0 0 0 0 0 -2.5595 1.9075 1.0637 H 0 0 0 0 0 0 -0.4671 0.6325 1.2249 H 0 0 0 0 0 0 -8.1112 4.2706 0.2371 H 0 0 0 0 0 0 -10.1015 5.7271 0.1748 H 0 0 0 0 0 0 -8.4287 7.8297 -3.2233 H 0 0 0 0 0 0 -6.4583 6.3662 -3.1486 H 0 0 0 0 0 0 -11.3925 7.2991 -1.0601 H 0 0 0 0 0 0 -12.1780 10.5560 -2.2396 H 0 0 0 0 0 0 -12.8681 8.9353 -2.3507 H 0 0 0 0 0 0 -12.4380 9.6150 -0.7688 H 0 0 0 0 0 0 -4.4684 8.7869 0.3317 H 0 0 0 0 0 0 -2.3446 9.7655 1.1626 H 0 0 0 0 0 0 -0.2846 8.3761 1.2840 H 0 0 0 0 0 0 -0.3335 5.9988 0.5738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 12 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 M END > ZINC03880446 > -9.26883 > 9.93943e-05 > 1 > ZINC03880446-1611 $$$$ ZINC03880694 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 15.6033 -1.9059 -2.2131 C 0 0 0 0 0 0 15.9880 -1.0529 -3.2654 C 0 0 0 0 0 0 15.2835 0.1452 -3.4954 C 0 0 0 0 0 0 14.1871 0.4924 -2.6779 C 0 0 0 0 0 0 13.8109 -0.3614 -1.6188 C 0 0 0 0 0 0 14.5157 -1.5594 -1.3887 C 0 0 0 0 0 0 13.4424 1.7919 -2.9173 C 0 0 0 0 0 0 12.0634 1.6805 -2.5910 O 0 0 0 0 0 0 11.3369 2.8714 -2.8258 C 0 0 0 0 0 0 9.8883 2.5489 -2.4412 C 0 0 1 0 0 0 9.8676 2.1297 -1.4332 H 0 0 0 0 0 0 8.9309 3.7472 -2.5520 C 0 0 0 0 0 0 6.9537 2.9478 -1.2643 C 0 0 0 0 0 0 5.5982 2.2352 -1.4009 C 0 0 0 0 0 0 4.5993 3.0409 -2.2605 C 0 0 0 0 0 0 5.2603 3.3926 -3.6116 C 0 0 0 0 0 0 6.6254 4.0783 -3.4324 C 0 0 0 0 0 0 3.3282 2.2139 -2.4961 C 0 0 0 0 0 0 3.4136 1.1401 -3.0844 O 0 0 0 0 0 0 2.1660 2.6864 -2.0350 N 0 0 0 0 0 0 1.0272 1.8600 -2.1020 N 0 0 0 0 0 0 -0.2368 2.1934 -1.7647 C 0 0 0 0 0 0 -1.3536 1.0083 -1.4542 S 0 0 0 0 0 0 -0.4154 3.5421 -1.7629 N 0 0 0 0 0 0 -1.5425 4.2909 -1.3302 C 0 0 0 0 0 0 -1.9771 5.3659 -2.1341 C 0 0 0 0 0 0 -3.0567 6.1709 -1.7211 C 0 0 0 0 0 0 -3.6982 5.9158 -0.4941 C 0 0 0 0 0 0 -3.2560 4.8578 0.3225 C 0 0 0 0 0 0 -2.1765 4.0523 -0.0887 C 0 0 0 0 0 0 9.4166 1.5801 -3.3567 O 0 0 0 0 0 0 16.1455 -2.8242 -2.0362 H 0 0 0 0 0 0 16.8261 -1.3178 -3.8944 H 0 0 0 0 0 0 15.5906 0.7943 -4.3027 H 0 0 0 0 0 0 12.9813 -0.0994 -0.9791 H 0 0 0 0 0 0 14.2253 -2.2126 -0.5783 H 0 0 0 0 0 0 13.5516 2.0788 -3.9648 H 0 0 0 0 0 0 13.9097 2.5721 -2.3143 H 0 0 0 0 0 0 11.4149 3.1825 -3.8697 H 0 0 0 0 0 0 11.7299 3.6773 -2.2033 H 0 0 0 0 0 0 9.1579 4.2793 -3.4779 H 0 0 0 0 0 0 9.0804 4.4607 -1.7397 H 0 0 0 0 0 0 6.8361 3.8717 -0.6949 H 0 0 0 0 0 0 7.6313 2.3116 -0.6930 H 0 0 0 0 0 0 5.1758 2.0576 -0.4099 H 0 0 0 0 0 0 5.7565 1.2450 -1.8354 H 0 0 0 0 0 0 4.3373 3.9628 -1.7384 H 0 0 0 0 0 0 5.3903 2.4896 -4.2132 H 0 0 0 0 0 0 4.5984 4.0390 -4.1912 H 0 0 0 0 0 0 6.4983 5.0613 -2.9751 H 0 0 0 0 0 0 7.0682 4.2423 -4.4168 H 0 0 0 0 0 0 2.0285 3.4842 -1.4321 H 0 0 0 0 0 0 1.2937 0.8904 -2.2453 H 0 0 0 0 0 0 0.2651 4.0656 -2.2857 H 0 0 0 0 0 0 -1.5006 5.5732 -3.0809 H 0 0 0 0 0 0 -3.3979 6.9827 -2.3474 H 0 0 0 0 0 0 -4.5305 6.5297 -0.1795 H 0 0 0 0 0 0 -3.7471 4.6605 1.2646 H 0 0 0 0 0 0 -1.8478 3.2482 0.5538 H 0 0 0 0 0 0 10.1200 0.9382 -3.4519 H 0 0 0 0 0 0 7.5334 3.2492 -2.5989 N 0 3 0 0 0 0 7.6715 2.3606 -3.0814 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 31 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 61 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 61 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 61 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03880694 > 10_R_31_9_12_11 > 18.0674 > 6.46671e-05 > 1 > 10_R_31_9_12_11 > 10_R_31_9_12_11 > ZINC03880694-1612 $$$$ ZINC03889246 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.6039 1.7344 -2.1451 C 0 0 0 0 0 0 9.8958 1.3405 -2.5364 C 0 0 0 0 0 0 10.8682 2.3146 -2.8296 C 0 0 0 0 0 0 10.5591 3.6867 -2.7222 C 0 0 0 0 0 0 9.2655 4.0943 -2.3047 C 0 0 0 0 0 0 8.2904 3.1024 -2.0385 C 0 0 0 0 0 0 8.9320 5.5348 -2.1884 C 0 0 0 0 0 0 8.2753 6.0971 -1.2290 N 0 0 0 0 0 0 7.9462 5.3707 -0.1318 N 0 0 0 0 0 0 7.1853 5.7899 0.8880 C 0 0 0 0 0 0 6.7072 6.9201 0.9714 O 0 0 0 0 0 0 6.9177 4.7595 1.9878 C 0 0 0 0 0 0 7.4778 3.5014 1.6071 O 0 0 0 0 0 0 7.3339 2.4330 2.4619 C 0 0 0 0 0 0 7.9074 1.2130 2.0546 C 0 0 0 0 0 0 7.8096 0.0654 2.8645 C 0 0 0 0 0 0 7.1427 0.1200 4.1065 C 0 0 0 0 0 0 6.5508 1.3393 4.5118 C 0 0 0 0 0 0 6.6492 2.4875 3.7006 C 0 0 0 0 0 0 7.0376 -1.1197 4.9503 C 0 0 0 0 0 0 7.0006 -2.2347 4.4318 O 0 0 0 0 0 0 7.0517 -0.9064 6.2739 N 0 0 0 0 0 0 6.9986 -1.8812 7.2177 N 0 0 0 0 0 0 6.9254 -1.5609 8.4662 C 0 0 0 0 0 0 6.7159 -0.2001 9.0110 C 0 0 0 0 0 0 5.6984 0.6312 8.4851 C 0 0 0 0 0 0 5.4860 1.9237 9.0007 C 0 0 0 0 0 0 6.2831 2.3950 10.0594 C 0 0 0 0 0 0 7.2837 1.5705 10.6071 C 0 0 0 0 0 0 7.4998 0.2746 10.0940 C 0 0 0 0 0 0 8.4775 -0.5006 10.6532 O 0 0 0 0 0 0 11.5300 4.6031 -3.0187 O 0 0 0 0 0 0 7.8500 0.9886 -1.9343 H 0 0 0 0 0 0 10.1383 0.2907 -2.6217 H 0 0 0 0 0 0 11.8524 1.9948 -3.1388 H 0 0 0 0 0 0 7.2855 3.3880 -1.7607 H 0 0 0 0 0 0 9.2911 6.1785 -2.9922 H 0 0 0 0 0 0 8.2935 4.4219 -0.0977 H 0 0 0 0 0 0 5.8391 4.6759 2.1278 H 0 0 0 0 0 0 7.3640 5.1168 2.9169 H 0 0 0 0 0 0 8.4266 1.1549 1.1090 H 0 0 0 0 0 0 8.2503 -0.8648 2.5326 H 0 0 0 0 0 0 6.0047 1.4055 5.4412 H 0 0 0 0 0 0 6.1839 3.3969 4.0492 H 0 0 0 0 0 0 7.1401 0.0360 6.6193 H 0 0 0 0 0 0 7.0338 -2.3628 9.1975 H 0 0 0 0 0 0 5.0610 0.2695 7.6903 H 0 0 0 0 0 0 4.7047 2.5492 8.5919 H 0 0 0 0 0 0 6.1201 3.3856 10.4597 H 0 0 0 0 0 0 7.8798 1.9445 11.4266 H 0 0 0 0 0 0 8.9446 -0.0862 11.3623 H 0 0 0 0 0 0 12.3584 4.2227 -3.2665 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03889246 > 52.7765 > 9.86442e-05 > 1 > ZINC03889246-1613 $$$$ ZINC03889247 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.0010 1.7689 -10.5003 C 0 0 0 0 0 0 -1.6634 1.7809 -10.0675 C 0 0 0 0 0 0 -1.3557 1.4413 -8.7378 C 0 0 0 0 0 0 -2.3763 1.0885 -7.8332 C 0 0 0 0 0 0 -3.7350 1.0733 -8.2617 C 0 0 0 0 0 0 -4.0268 1.4173 -9.6018 C 0 0 0 0 0 0 -4.8779 0.7181 -7.3927 C 0 0 0 0 0 0 -4.7452 0.3904 -6.1568 N 0 0 0 0 0 0 -5.8682 0.0854 -5.4649 N 0 0 0 0 0 0 -5.8868 -0.2717 -4.1725 C 0 0 0 0 0 0 -4.8732 -0.3578 -3.4807 O 0 0 0 0 0 0 -7.2569 -0.5778 -3.5633 C 0 0 0 0 0 0 -8.2670 -0.4765 -4.5676 O 0 0 0 0 0 0 -9.5705 -0.7342 -4.2054 C 0 0 0 0 0 0 -9.9833 -1.0698 -2.8920 C 0 0 0 0 0 0 -11.3418 -1.3180 -2.6116 C 0 0 0 0 0 0 -12.3123 -1.2457 -3.6380 C 0 0 0 0 0 0 -11.9012 -0.8943 -4.9409 C 0 0 0 0 0 0 -10.5434 -0.6467 -5.2201 C 0 0 0 0 0 0 -13.7684 -1.4930 -3.3574 C 0 0 0 0 0 0 -14.6423 -0.9088 -3.9965 O 0 0 0 0 0 0 -14.0151 -2.4226 -2.4232 N 0 0 0 0 0 0 -15.2531 -2.8248 -2.0368 N 0 0 0 0 0 0 -15.3799 -3.6623 -1.0627 C 0 0 0 0 0 0 -14.3001 -4.1330 -0.1654 C 0 0 0 0 0 0 -13.4057 -3.2071 0.4228 C 0 0 0 0 0 0 -12.3806 -3.6431 1.2834 C 0 0 0 0 0 0 -12.2466 -5.0125 1.5753 C 0 0 0 0 0 0 -13.1429 -5.9418 1.0152 C 0 0 0 0 0 0 -14.1719 -5.5095 0.1529 C 0 0 0 0 0 0 -15.0274 -6.4393 -0.3697 O 0 0 0 0 0 0 -2.0015 0.7707 -6.5582 O 0 0 0 0 0 0 -3.2401 2.0296 -11.5215 H 0 0 0 0 0 0 -0.8719 2.0499 -10.7521 H 0 0 0 0 0 0 -0.3277 1.4505 -8.4051 H 0 0 0 0 0 0 -5.0475 1.4150 -9.9559 H 0 0 0 0 0 0 -5.8729 0.7415 -7.8405 H 0 0 0 0 0 0 -6.7503 0.1279 -5.9568 H 0 0 0 0 0 0 -7.2307 -1.5838 -3.1420 H 0 0 0 0 0 0 -7.4416 0.1331 -2.7567 H 0 0 0 0 0 0 -9.2786 -1.1373 -2.0772 H 0 0 0 0 0 0 -11.6286 -1.5513 -1.5968 H 0 0 0 0 0 0 -12.6349 -0.8152 -5.7316 H 0 0 0 0 0 0 -10.2481 -0.3837 -6.2251 H 0 0 0 0 0 0 -13.2417 -2.8962 -1.9842 H 0 0 0 0 0 0 -16.3736 -4.0731 -0.8798 H 0 0 0 0 0 0 -13.5164 -2.1495 0.2281 H 0 0 0 0 0 0 -11.7044 -2.9265 1.7282 H 0 0 0 0 0 0 -11.4627 -5.3499 2.2386 H 0 0 0 0 0 0 -13.0320 -6.9885 1.2583 H 0 0 0 0 0 0 -14.8499 -7.3271 -0.0992 H 0 0 0 0 0 0 -2.7527 0.5479 -6.0157 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03889247 > 46.8176 > 4.95424e-05 > 1 > ZINC03889247-1614 $$$$ ZINC03889248 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.9968 9.2199 -1.1909 C 0 0 0 0 0 0 11.5392 8.2836 -2.0898 C 0 0 0 0 0 0 12.9228 8.0258 -2.0849 C 0 0 0 0 0 0 13.7711 8.6931 -1.1795 C 0 0 0 0 0 0 13.2312 9.6342 -0.2656 C 0 0 0 0 0 0 11.8405 9.8951 -0.2885 C 0 0 0 0 0 0 14.1034 10.3609 0.6821 C 0 0 0 0 0 0 13.9343 10.4345 1.9584 N 0 0 0 0 0 0 12.9252 9.7328 2.5350 N 0 0 0 0 0 0 12.5960 9.7626 3.8335 C 0 0 0 0 0 0 13.2045 10.4147 4.6803 O 0 0 0 0 0 0 11.3830 8.9203 4.2354 C 0 0 0 0 0 0 10.7558 8.4019 3.0611 O 0 0 0 0 0 0 9.6298 7.6249 3.2073 C 0 0 0 0 0 0 9.0413 7.1320 2.0266 C 0 0 0 0 0 0 7.8857 6.3293 2.0787 C 0 0 0 0 0 0 7.2891 6.0129 3.3173 C 0 0 0 0 0 0 7.8871 6.4900 4.5068 C 0 0 0 0 0 0 9.0442 7.2929 4.4537 C 0 0 0 0 0 0 6.0644 5.1431 3.3531 C 0 0 0 0 0 0 5.8817 4.2699 2.5061 O 0 0 0 0 0 0 5.1774 5.4412 4.3144 N 0 0 0 0 0 0 4.0132 4.7747 4.5005 N 0 0 0 0 0 0 3.2397 5.1728 5.4470 C 0 0 0 0 0 0 1.9417 4.5334 5.7537 C 0 0 0 0 0 0 1.1990 5.0683 6.8316 C 0 0 0 0 0 0 -0.0474 4.5230 7.1953 C 0 0 0 0 0 0 -0.5697 3.4301 6.4817 C 0 0 0 0 0 0 0.1558 2.8862 5.4065 C 0 0 0 0 0 0 1.4031 3.4262 5.0367 C 0 0 0 0 0 0 2.0484 2.8453 3.9815 O 0 0 0 0 0 0 15.1041 8.3878 -1.2054 O 0 0 0 0 0 0 9.9357 9.4261 -1.1991 H 0 0 0 0 0 0 10.8970 7.7648 -2.7872 H 0 0 0 0 0 0 13.3370 7.3067 -2.7771 H 0 0 0 0 0 0 11.4147 10.6264 0.3847 H 0 0 0 0 0 0 14.9701 10.8690 0.2578 H 0 0 0 0 0 0 12.3581 9.1602 1.9235 H 0 0 0 0 0 0 10.6922 9.5515 4.7963 H 0 0 0 0 0 0 11.7211 8.1106 4.8835 H 0 0 0 0 0 0 9.4838 7.3668 1.0693 H 0 0 0 0 0 0 7.4532 5.9519 1.1620 H 0 0 0 0 0 0 7.4763 6.2322 5.4720 H 0 0 0 0 0 0 9.4682 7.6346 5.3858 H 0 0 0 0 0 0 5.3669 6.2120 4.9350 H 0 0 0 0 0 0 3.5365 6.0215 6.0655 H 0 0 0 0 0 0 1.5805 5.9079 7.3944 H 0 0 0 0 0 0 -0.6032 4.9428 8.0217 H 0 0 0 0 0 0 -1.5255 3.0072 6.7558 H 0 0 0 0 0 0 -0.2461 2.0464 4.8579 H 0 0 0 0 0 0 2.8809 3.2692 3.7961 H 0 0 0 0 0 0 15.5986 8.7385 -0.4797 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03889248 > 46.7634 > 9.66405e-05 > 1 > ZINC03889248-1615 $$$$ ZINC03889290 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 12.9047 -1.8781 -1.1857 C 0 0 0 0 0 0 11.5350 -2.1727 -0.5720 C 0 0 0 0 0 0 10.5372 -1.8319 -1.5228 O 0 0 0 0 0 0 9.2158 -2.0165 -1.1788 C 0 0 0 0 0 0 8.2510 -1.6644 -2.1419 C 0 0 0 0 0 0 6.8771 -1.8224 -1.8792 C 0 0 0 0 0 0 6.4394 -2.3380 -0.6428 C 0 0 0 0 0 0 7.4021 -2.6848 0.3286 C 0 0 0 0 0 0 8.7771 -2.5296 0.0665 C 0 0 0 0 0 0 5.0149 -2.5151 -0.3753 C 0 0 0 0 0 0 3.9497 -1.6503 -0.3419 C 0 0 0 0 0 0 2.8024 -2.3848 -0.0143 N 0 0 0 0 0 0 3.1171 -3.6312 0.1339 N 0 0 0 0 0 0 4.4505 -3.7478 -0.0771 N 0 0 0 0 0 0 5.0657 -5.0197 -0.0005 C 0 0 0 0 0 0 4.8122 -5.9580 1.0463 C 0 0 0 0 0 0 5.5126 -7.0445 0.8617 N 0 0 0 0 0 0 6.2309 -6.8064 -0.3214 O 0 0 0 0 0 0 5.9328 -5.5345 -0.8383 N 0 0 0 0 0 0 3.9713 -5.8183 2.1611 N 0 0 0 0 0 0 3.9473 -0.1734 -0.5835 C 0 0 0 0 0 0 4.9602 0.4824 -0.8210 O 0 0 0 0 0 0 2.7197 0.3566 -0.5190 N 0 0 0 0 0 0 2.4219 1.6688 -0.6986 N 0 0 0 0 0 0 1.1924 2.0396 -0.6213 C 0 0 0 0 0 0 0.0357 1.1866 -0.3927 C 0 0 0 0 0 0 -1.1974 1.6738 -0.1335 C 0 0 0 0 0 0 -1.6231 3.0704 0.0666 C 0 0 0 0 0 0 -2.7632 3.5411 -0.6173 C 0 0 0 0 0 0 -3.1977 4.8710 -0.4537 C 0 0 0 0 0 0 -2.4961 5.7412 0.4020 C 0 0 0 0 0 0 -1.3626 5.2779 1.0963 C 0 0 0 0 0 0 -0.9296 3.9479 0.9307 C 0 0 0 0 0 0 13.0570 -2.4602 -2.0948 H 0 0 0 0 0 0 12.9962 -0.8231 -1.4444 H 0 0 0 0 0 0 13.7065 -2.1248 -0.4899 H 0 0 0 0 0 0 11.4080 -1.5871 0.3399 H 0 0 0 0 0 0 11.4688 -3.2307 -0.3131 H 0 0 0 0 0 0 8.5705 -1.2655 -3.0933 H 0 0 0 0 0 0 6.1582 -1.5388 -2.6338 H 0 0 0 0 0 0 7.0901 -3.0731 1.2867 H 0 0 0 0 0 0 9.4755 -2.8106 0.8390 H 0 0 0 0 0 0 3.3937 -5.0018 2.2990 H 0 0 0 0 0 0 3.8666 -6.5799 2.8147 H 0 0 0 0 0 0 1.9507 -0.2653 -0.3126 H 0 0 0 0 0 0 0.9539 3.0948 -0.7557 H 0 0 0 0 0 0 0.1477 0.1155 -0.4600 H 0 0 0 0 0 0 -1.9920 0.9494 -0.0205 H 0 0 0 0 0 0 -3.3072 2.8821 -1.2786 H 0 0 0 0 0 0 -4.0698 5.2232 -0.9855 H 0 0 0 0 0 0 -2.8295 6.7613 0.5288 H 0 0 0 0 0 0 -0.8273 5.9415 1.7599 H 0 0 0 0 0 0 -0.0684 3.6013 1.4832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03889290 > 35.1786 > 5.10825e-05 > 1 > ZINC03889290-1616 $$$$ ZINC03889298 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.6395 -1.6812 -1.5990 C 0 0 0 0 0 0 2.7405 -2.3081 -0.5733 C 0 0 0 0 0 0 2.1112 -1.7314 0.5665 C 0 0 0 0 0 0 1.4093 -2.7523 1.1523 C 0 0 0 0 0 0 1.6053 -3.8643 0.3425 N 0 0 0 0 0 0 2.4373 -3.5894 -0.6899 N 0 0 0 0 0 0 1.0878 -5.1751 0.4782 C 0 0 0 0 0 0 1.9471 -6.2876 0.3494 C 0 0 0 0 0 0 1.4408 -7.5957 0.4820 C 0 0 0 0 0 0 0.0704 -7.7977 0.7370 C 0 0 0 0 0 0 -0.7943 -6.6918 0.8533 C 0 0 0 0 0 0 -0.2875 -5.3837 0.7209 C 0 0 0 0 0 0 0.5914 -2.7855 2.4071 C 0 0 0 0 0 0 2.2251 -0.3411 1.0160 C 0 0 0 0 0 0 3.2845 0.5849 0.7738 C 0 0 0 0 0 0 2.8624 1.7217 1.3965 C 0 0 0 0 0 0 1.6462 1.4679 1.9818 N 0 0 0 0 0 0 1.1167 2.0952 2.5692 H 0 0 0 0 0 0 1.2478 0.2026 1.7448 N 0 0 0 0 0 0 3.6085 2.9978 1.4336 C 0 0 0 0 0 0 4.8233 3.0202 1.2396 O 0 0 0 0 0 0 2.8685 4.1015 1.6227 N 0 0 0 0 0 0 3.3815 5.3537 1.7156 N 0 0 0 0 0 0 2.6140 6.3874 1.8255 C 0 0 0 0 0 0 1.0986 6.2920 1.8485 C 0 0 0 0 0 0 3.2525 7.7273 1.9327 C 0 0 0 0 0 0 2.4730 8.8967 2.1142 C 0 0 0 0 0 0 3.0789 10.1642 2.2163 C 0 0 0 0 0 0 4.4778 10.2868 2.1387 C 0 0 0 0 0 0 5.2687 9.1381 1.9591 C 0 0 0 0 0 0 4.6610 7.8719 1.8572 C 0 0 0 0 0 0 5.0537 11.4911 2.2356 N 0 0 0 0 0 0 4.6454 -1.5452 -1.2032 H 0 0 0 0 0 0 3.7172 -2.3012 -2.4925 H 0 0 0 0 0 0 3.2618 -0.7072 -1.9089 H 0 0 0 0 0 0 2.9969 -6.1297 0.1471 H 0 0 0 0 0 0 2.1049 -8.4420 0.3833 H 0 0 0 0 0 0 -0.3183 -8.8012 0.8353 H 0 0 0 0 0 0 -1.8474 -6.8464 1.0376 H 0 0 0 0 0 0 -0.9570 -4.5398 0.7941 H 0 0 0 0 0 0 -0.4376 -2.4917 2.2030 H 0 0 0 0 0 0 0.5867 -3.7772 2.8584 H 0 0 0 0 0 0 0.9947 -2.0989 3.1507 H 0 0 0 0 0 0 4.2091 0.4481 0.2337 H 0 0 0 0 0 0 1.8668 4.0336 1.6642 H 0 0 0 0 0 0 0.7077 6.6860 2.7869 H 0 0 0 0 0 0 0.6719 6.8795 1.0349 H 0 0 0 0 0 0 0.7028 5.2845 1.7424 H 0 0 0 0 0 0 1.3975 8.8490 2.1797 H 0 0 0 0 0 0 2.4586 11.0376 2.3549 H 0 0 0 0 0 0 6.3446 9.2124 1.8975 H 0 0 0 0 0 0 5.2981 7.0098 1.7185 H 0 0 0 0 0 0 6.0538 11.6073 2.1556 H 0 0 0 0 0 0 4.5109 12.3365 2.3356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03889298 > 14.5925 > 0.000126171 > 1 > ZINC03889298-1617 $$$$ ZINC03889417 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.1223 8.8762 -4.2219 C 0 0 0 0 0 0 3.2130 8.1278 -5.4112 C 0 0 0 0 0 0 3.6455 6.7877 -5.3686 C 0 0 0 0 0 0 3.9877 6.1860 -4.1384 C 0 0 0 0 0 0 3.9004 6.9451 -2.9498 C 0 0 0 0 0 0 3.4673 8.2851 -2.9913 C 0 0 0 0 0 0 4.4229 4.7894 -4.1174 C 0 0 0 0 0 0 5.3021 4.2882 -4.9975 N 0 0 0 0 0 0 5.4534 2.9418 -4.6914 N 0 0 0 0 0 0 4.6493 2.7136 -3.6529 C 0 0 0 0 0 0 4.0177 3.8298 -3.2634 N 0 0 0 0 0 0 3.0740 3.9528 -2.2221 C 0 0 0 0 0 0 1.7115 4.1574 -2.5251 C 0 0 0 0 0 0 0.7746 4.3113 -1.4853 C 0 0 0 0 0 0 1.1959 4.2610 -0.1421 C 0 0 0 0 0 0 2.5554 4.0508 0.1625 C 0 0 0 0 0 0 3.4944 3.8941 -0.8759 C 0 0 0 0 0 0 4.4242 1.1306 -2.9140 S 0 0 0 0 0 0 3.4746 0.4133 -4.2864 C 0 0 0 0 0 0 2.0684 0.9995 -4.3547 C 0 0 0 0 0 0 1.7558 1.7640 -5.2644 O 0 0 0 0 0 0 1.2508 0.6684 -3.3461 N 0 0 0 0 0 0 -0.0113 1.1423 -3.1893 N 0 0 0 0 0 0 -0.6491 0.9141 -2.0918 C 0 0 0 0 0 0 -0.1052 0.2584 -0.8820 C 0 0 0 0 0 0 1.1366 0.6730 -0.3446 C 0 0 0 0 0 0 1.6569 0.0779 0.8196 C 0 0 0 0 0 0 0.9314 -0.9376 1.4691 C 0 0 0 0 0 0 -0.3107 -1.3509 0.9510 C 0 0 0 0 0 0 -0.8342 -0.7617 -0.2181 C 0 0 0 0 0 0 -2.0391 -1.2149 -0.6851 O 0 0 0 0 0 0 1.4220 -1.5236 2.5986 O 0 0 0 0 0 0 2.7915 9.9044 -4.2548 H 0 0 0 0 0 0 2.9524 8.5800 -6.3574 H 0 0 0 0 0 0 3.7152 6.2143 -6.2827 H 0 0 0 0 0 0 4.1700 6.5040 -2.0019 H 0 0 0 0 0 0 3.4021 8.8604 -2.0791 H 0 0 0 0 0 0 1.3810 4.1926 -3.5550 H 0 0 0 0 0 0 -0.2678 4.4683 -1.7231 H 0 0 0 0 0 0 0.4752 4.3830 0.6543 H 0 0 0 0 0 0 2.8781 4.0139 1.1930 H 0 0 0 0 0 0 4.5374 3.7395 -0.6379 H 0 0 0 0 0 0 3.4107 -0.6667 -4.1570 H 0 0 0 0 0 0 3.9940 0.5892 -5.2297 H 0 0 0 0 0 0 1.5974 0.0763 -2.6053 H 0 0 0 0 0 0 -1.6916 1.2308 -2.0453 H 0 0 0 0 0 0 1.6945 1.4681 -0.8183 H 0 0 0 0 0 0 2.6076 0.4148 1.2069 H 0 0 0 0 0 0 -0.8659 -2.1305 1.4529 H 0 0 0 0 0 0 -2.2775 -0.9015 -1.5446 H 0 0 0 0 0 0 2.2617 -1.1951 2.8809 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03889417 > 34.3261 > 0.000110183 > 1 > ZINC03889417-1618 $$$$ ZINC03889522 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.1213 8.3892 2.8961 C 0 0 0 0 0 0 7.2703 7.1313 3.0033 C 0 0 0 0 0 0 7.5439 6.2939 3.8581 O 0 0 0 0 0 0 6.2672 7.0259 2.1147 N 0 0 0 0 0 0 5.3053 5.9892 1.9660 C 0 0 0 0 0 0 4.9663 5.0806 2.9968 C 0 0 0 0 0 0 3.9853 4.0934 2.7811 C 0 0 0 0 0 0 3.3295 3.9901 1.5363 C 0 0 0 0 0 0 3.6492 4.9142 0.5150 C 0 0 0 0 0 0 4.6285 5.9040 0.7308 C 0 0 0 0 0 0 2.2770 2.9385 1.3345 C 0 0 0 0 0 0 1.5665 2.5621 2.2644 O 0 0 0 0 0 0 2.2159 2.4169 0.1016 N 0 0 0 0 0 0 1.4909 1.2304 -0.1531 N 0 0 0 0 0 0 0.1133 1.0328 -0.1068 C 0 0 0 0 0 0 -0.1379 -0.2261 -0.2524 N 0 0 0 0 0 0 1.0724 -0.8771 -0.4211 C 0 0 0 0 0 0 1.1644 -2.2171 -0.5727 C 0 0 0 0 0 0 2.3423 -3.0675 -0.8218 C 0 0 0 0 0 0 3.3583 -2.7159 -1.7386 C 0 0 0 0 0 0 4.4666 -3.5611 -1.9414 C 0 0 0 0 0 0 4.5656 -4.7733 -1.2320 C 0 0 0 0 0 0 3.5550 -5.1370 -0.3243 C 0 0 0 0 0 0 2.4498 -4.2881 -0.1220 C 0 0 0 0 0 0 5.6327 -5.6003 -1.4187 O 0 0 0 0 0 0 2.1472 0.0911 -0.3522 C 0 0 0 0 0 0 3.3693 -0.0228 -0.4485 O 0 0 0 0 0 0 -0.9417 2.0740 0.0903 C 0 0 0 0 0 0 -0.7968 3.3692 -0.4568 C 0 0 0 0 0 0 -1.8057 4.3349 -0.2700 C 0 0 0 0 0 0 -2.9672 4.0094 0.4566 C 0 0 0 0 0 0 -3.1231 2.7167 0.9926 C 0 0 0 0 0 0 -2.1152 1.7502 0.8065 C 0 0 0 0 0 0 7.5062 9.2809 3.0157 H 0 0 0 0 0 0 8.8840 8.3972 3.6756 H 0 0 0 0 0 0 8.6241 8.4310 1.9301 H 0 0 0 0 0 0 6.2197 7.7648 1.4329 H 0 0 0 0 0 0 5.4379 5.1271 3.9674 H 0 0 0 0 0 0 3.7351 3.4092 3.5805 H 0 0 0 0 0 0 3.1402 4.8824 -0.4370 H 0 0 0 0 0 0 4.8561 6.5976 -0.0655 H 0 0 0 0 0 0 2.9501 2.5474 -0.5764 H 0 0 0 0 0 0 0.2302 -2.7599 -0.5738 H 0 0 0 0 0 0 3.2942 -1.7957 -2.2992 H 0 0 0 0 0 0 5.2317 -3.2669 -2.6439 H 0 0 0 0 0 0 3.6290 -6.0668 0.2205 H 0 0 0 0 0 0 1.6842 -4.5781 0.5826 H 0 0 0 0 0 0 6.2800 -5.2529 -2.0119 H 0 0 0 0 0 0 0.0819 3.6296 -1.0268 H 0 0 0 0 0 0 -1.6911 5.3258 -0.6853 H 0 0 0 0 0 0 -3.7406 4.7503 0.6013 H 0 0 0 0 0 0 -4.0152 2.4653 1.5483 H 0 0 0 0 0 0 -2.2407 0.7597 1.2218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03889522 > 6.02733 > 6.55496e-05 > 1 > ZINC03889522-1619 $$$$ ZINC03889647 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.5248 3.1337 13.0075 C 0 0 0 0 0 0 -1.8873 3.7907 12.9230 C 0 0 0 0 0 0 -2.5391 4.2250 14.0943 C 0 0 0 0 0 0 -3.8057 4.8319 14.0094 C 0 0 0 0 0 0 -4.4206 5.0117 12.7557 C 0 0 0 0 0 0 -3.7714 4.5960 11.5736 C 0 0 0 0 0 0 -2.5028 3.9731 11.6675 C 0 0 0 0 0 0 -4.4659 4.7902 10.3482 N 0 0 0 0 0 0 -3.9732 4.8576 9.0928 C 0 0 0 0 0 0 -2.7691 4.8126 8.8457 O 0 0 0 0 0 0 -5.0136 5.0457 8.0826 C 0 0 0 0 0 0 -4.9725 4.5455 6.8261 C 0 0 0 0 0 0 -4.0061 3.6369 6.1809 C 0 0 0 0 0 0 -3.2100 2.6419 6.8114 C 0 0 0 0 0 0 -2.4556 2.0465 5.8406 C 0 0 0 0 0 0 -2.7640 2.6593 4.6315 N 0 0 0 0 0 0 -3.7196 3.6467 4.8437 C 0 0 0 0 0 0 -4.2411 4.4957 3.7255 C 0 0 0 0 0 0 -2.1902 2.3325 3.3862 C 0 0 0 0 0 0 -2.9188 1.5588 2.4586 C 0 0 0 0 0 0 -2.3449 1.2311 1.2132 C 0 0 0 0 0 0 -1.0434 1.6773 0.9081 C 0 0 0 0 0 0 -0.3147 2.4550 1.8294 C 0 0 0 0 0 0 -0.8903 2.7824 3.0739 C 0 0 0 0 0 0 -0.3105 1.2827 -0.6776 S 0 0 0 0 0 0 -1.3747 0.8414 -1.5882 O 0 0 0 0 0 0 0.9019 0.4817 -0.4703 O 0 0 0 0 0 0 0.1975 2.7999 -1.2499 N 0 0 0 0 0 0 -1.4552 0.9405 5.9441 C 0 0 0 0 0 0 -6.1312 5.8436 8.4630 C 0 0 0 0 0 0 -7.0564 6.4479 8.8080 N 0 0 0 0 0 0 0.2581 3.8690 12.8205 H 0 0 0 0 0 0 -0.3582 2.6966 13.9924 H 0 0 0 0 0 0 -0.4327 2.3389 12.2667 H 0 0 0 0 0 0 -2.0729 4.0932 15.0603 H 0 0 0 0 0 0 -4.3062 5.1615 14.9082 H 0 0 0 0 0 0 -5.3927 5.4814 12.7137 H 0 0 0 0 0 0 -1.9875 3.6220 10.7856 H 0 0 0 0 0 0 -5.4585 4.9328 10.4502 H 0 0 0 0 0 0 -5.8030 4.8130 6.1895 H 0 0 0 0 0 0 -3.1858 2.3808 7.8594 H 0 0 0 0 0 0 -4.9360 3.9314 3.1037 H 0 0 0 0 0 0 -4.7643 5.3733 4.1036 H 0 0 0 0 0 0 -3.4290 4.8516 3.0912 H 0 0 0 0 0 0 -3.9135 1.2178 2.7075 H 0 0 0 0 0 0 -2.8919 0.6384 0.4942 H 0 0 0 0 0 0 0.6804 2.7894 1.5737 H 0 0 0 0 0 0 -0.3408 3.3759 3.7908 H 0 0 0 0 0 0 -0.6168 3.3083 -1.5868 H 0 0 0 0 0 0 0.8595 2.6441 -2.0070 H 0 0 0 0 0 0 -0.4539 1.2980 5.7035 H 0 0 0 0 0 0 -1.4291 0.5337 6.9551 H 0 0 0 0 0 0 -1.7000 0.1255 5.2626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 3 0 0 0 M END > ZINC03889647 > -2.96879 > 4.07046e-05 > 1 > ZINC03889647-1620 $$$$ ZINC03889655 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.9354 18.8865 -0.3926 C 0 0 0 0 0 0 3.1912 18.2460 -0.2221 O 0 0 0 0 0 0 3.2207 16.8677 -0.1627 C 0 0 0 0 0 0 2.0681 16.0509 -0.2621 C 0 0 0 0 0 0 2.1770 14.6501 -0.1926 C 0 0 0 0 0 0 3.4375 14.0382 -0.0227 C 0 0 0 0 0 0 4.5863 14.8507 0.0765 C 0 0 0 0 0 0 4.4863 16.2628 0.0075 C 0 0 0 0 0 0 5.5681 17.1123 0.0974 O 0 0 0 0 0 0 6.8690 16.5548 0.2698 C 0 0 0 0 0 0 7.8899 17.6920 0.3410 C 0 0 0 0 0 0 9.0845 17.4639 0.4877 O 0 0 0 0 0 0 7.4277 18.9325 0.2374 N 0 0 0 0 0 0 3.5803 12.5753 0.0532 C 0 0 0 0 0 0 2.5696 11.7864 -0.0310 N 0 0 0 0 0 0 2.8053 10.4547 0.0503 N 0 0 0 0 0 0 1.8468 9.5210 -0.0220 C 0 0 0 0 0 0 0.6490 9.7740 -0.1701 O 0 0 0 0 0 0 2.3007 8.0641 0.0895 C 0 0 0 0 0 0 1.1814 7.1421 -0.0018 N 0 0 0 0 0 0 1.1827 5.7986 0.0529 C 0 0 0 0 0 0 2.3797 5.0687 0.2203 C 0 0 0 0 0 0 2.3529 3.6617 0.2745 C 0 0 0 0 0 0 1.1292 2.9720 0.1617 C 0 0 0 0 0 0 1.0969 1.5632 0.2153 C 0 0 0 0 0 0 -0.1299 0.8802 0.1019 C 0 0 0 0 0 0 -1.3271 1.6030 -0.0652 C 0 0 0 0 0 0 -1.3004 3.0103 -0.1193 C 0 0 0 0 0 0 -0.0747 3.6994 -0.0064 C 0 0 0 0 0 0 -0.0415 5.1083 -0.0598 C 0 0 0 0 0 0 1.4634 18.5958 -1.3321 H 0 0 0 0 0 0 1.2600 18.6676 0.4356 H 0 0 0 0 0 0 2.0833 19.9660 -0.4195 H 0 0 0 0 0 0 1.0837 16.4726 -0.3925 H 0 0 0 0 0 0 1.2820 14.0478 -0.2711 H 0 0 0 0 0 0 5.5437 14.3707 0.2061 H 0 0 0 0 0 0 6.9251 15.9767 1.1933 H 0 0 0 0 0 0 7.1277 15.9051 -0.5676 H 0 0 0 0 0 0 6.4299 19.0466 0.1179 H 0 0 0 0 0 0 8.0662 19.7084 0.2793 H 0 0 0 0 0 0 4.5843 12.1684 0.1853 H 0 0 0 0 0 0 3.7654 10.1745 0.1722 H 0 0 0 0 0 0 2.8107 7.9222 1.0431 H 0 0 0 0 0 0 3.0123 7.8509 -0.7092 H 0 0 0 0 0 0 0.3042 7.6426 -0.1231 H 0 0 0 0 0 0 3.3280 5.5759 0.3088 H 0 0 0 0 0 0 3.2761 3.1167 0.4028 H 0 0 0 0 0 0 2.0103 1.0009 0.3433 H 0 0 0 0 0 0 -0.1522 -0.1992 0.1433 H 0 0 0 0 0 0 -2.2674 1.0780 -0.1520 H 0 0 0 0 0 0 -2.2235 3.5566 -0.2478 H 0 0 0 0 0 0 -0.9619 5.6586 -0.1881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC03889655 > -9.2757 > 7.09963e-05 > 1 > ZINC03889655-1621 $$$$ ZINC03889701 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.5471 2.1364 -1.0349 C 0 0 0 0 0 0 -0.3249 1.3747 -2.0427 C 0 0 0 0 0 0 0.1376 1.6006 -3.4922 C 0 0 0 0 0 0 -0.5024 -0.0787 -1.6734 C 0 0 0 0 0 0 -1.5497 -0.7365 -1.0698 C 0 0 0 0 0 0 -1.2260 -2.0950 -0.9718 N 0 0 0 0 0 0 -0.0451 -2.2914 -1.4544 N 0 0 0 0 0 0 0.4265 -1.0968 -1.8807 N 0 0 0 0 0 0 1.7173 -1.0535 -2.4522 C 0 0 0 0 0 0 2.0856 -1.8247 -3.5947 C 0 0 0 0 0 0 3.3349 -1.6063 -3.9062 N 0 0 0 0 0 0 3.7821 -0.6825 -2.9469 O 0 0 0 0 0 0 2.7517 -0.3577 -2.0482 N 0 0 0 0 0 0 1.2863 -2.7010 -4.3441 N 0 0 0 0 0 0 -2.8433 -0.1700 -0.5666 C 0 0 0 0 0 0 -3.0981 1.0335 -0.5338 O 0 0 0 0 0 0 -3.6918 -1.1220 -0.1581 N 0 0 0 0 0 0 -4.9279 -0.9109 0.3645 N 0 0 0 0 0 0 -5.6221 -1.9109 0.7912 C 0 0 0 0 0 0 -5.1700 -3.3130 0.8884 C 0 0 0 0 0 0 -3.9146 -3.6593 1.4374 C 0 0 0 0 0 0 -3.5233 -5.0086 1.5155 C 0 0 0 0 0 0 -4.3854 -6.0233 1.0582 C 0 0 0 0 0 0 -5.6551 -5.6943 0.5224 C 0 0 0 0 0 0 -6.0330 -4.3387 0.4492 C 0 0 0 0 0 0 -6.5656 -6.6172 0.0570 O 0 0 0 0 0 0 -6.2283 -7.9976 0.1269 C 0 0 0 0 0 0 -7.3264 -8.8860 -0.4302 C 0 0 0 0 0 0 -7.4561 -10.2148 0.0266 C 0 0 0 0 0 0 -8.4603 -11.0515 -0.4993 C 0 0 0 0 0 0 -9.3359 -10.5650 -1.4891 C 0 0 0 0 0 0 -9.2054 -9.2423 -1.9546 C 0 0 0 0 0 0 -8.2012 -8.4059 -1.4286 C 0 0 0 0 0 0 1.5672 1.7590 -0.9986 H 0 0 0 0 0 0 0.5988 3.1966 -1.2844 H 0 0 0 0 0 0 0.1308 2.0609 -0.0296 H 0 0 0 0 0 0 -1.3039 1.8501 -2.0000 H 0 0 0 0 0 0 -0.5143 1.0836 -4.1971 H 0 0 0 0 0 0 0.1068 2.6614 -3.7432 H 0 0 0 0 0 0 1.1585 1.2669 -3.6682 H 0 0 0 0 0 0 0.3177 -2.8683 -4.1129 H 0 0 0 0 0 0 1.6677 -3.1817 -5.1448 H 0 0 0 0 0 0 -3.3765 -2.0803 -0.2310 H 0 0 0 0 0 0 -6.6481 -1.7091 1.1014 H 0 0 0 0 0 0 -3.2491 -2.8938 1.8123 H 0 0 0 0 0 0 -2.5603 -5.2663 1.9324 H 0 0 0 0 0 0 -4.0498 -7.0463 1.1353 H 0 0 0 0 0 0 -7.0013 -4.0901 0.0384 H 0 0 0 0 0 0 -5.3196 -8.1920 -0.4447 H 0 0 0 0 0 0 -6.0431 -8.2786 1.1651 H 0 0 0 0 0 0 -6.7863 -10.5962 0.7835 H 0 0 0 0 0 0 -8.5586 -12.0671 -0.1439 H 0 0 0 0 0 0 -10.1064 -11.2062 -1.8925 H 0 0 0 0 0 0 -9.8748 -8.8682 -2.7157 H 0 0 0 0 0 0 -8.1042 -7.3929 -1.7920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03889701 > 53.0897 > 8.80819e-05 > 1 > ZINC03889701-1622 $$$$ ZINC03889816 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.0196 -2.0784 3.3979 C 0 0 0 0 0 0 -5.5741 -1.1377 2.4316 O 0 0 0 0 0 0 -5.6900 -1.4601 1.0959 C 0 0 0 0 0 0 -6.2433 -2.6764 0.6270 C 0 0 0 0 0 0 -6.3417 -2.9281 -0.7529 C 0 0 0 0 0 0 -5.9007 -1.9662 -1.6788 C 0 0 0 0 0 0 -5.3597 -0.7413 -1.2371 C 0 0 0 0 0 0 -5.2336 -0.5039 0.1572 C 0 0 0 0 0 0 -4.6829 0.6706 0.6043 O 0 0 0 0 0 0 -3.3725 0.5392 1.1486 C 0 0 0 0 0 0 -2.6690 1.8958 1.0881 C 0 0 0 0 0 0 -1.8556 2.1879 1.9613 O 0 0 0 0 0 0 -2.9909 2.6762 0.0399 N 0 0 0 0 0 0 -2.5649 3.9925 -0.2867 C 0 0 0 0 0 0 -1.8483 4.8374 0.5963 C 0 0 0 0 0 0 -1.4863 6.1392 0.1981 C 0 0 0 0 0 0 -1.8399 6.6135 -1.0787 C 0 0 0 0 0 0 -2.5573 5.7827 -1.9587 C 0 0 0 0 0 0 -2.9158 4.4800 -1.5641 C 0 0 0 0 0 0 -4.9040 0.2150 -2.2709 C 0 0 0 0 0 0 -5.1558 1.4792 -2.3314 N 0 0 0 0 0 0 -5.9571 2.0661 -1.4051 N 0 0 0 0 0 0 -6.3897 3.3349 -1.4674 C 0 0 0 0 0 0 -6.1820 4.0781 -2.4246 O 0 0 0 0 0 0 -7.1560 3.7940 -0.2620 C 0 0 0 0 0 0 -6.6335 3.5678 1.0336 C 0 0 0 0 0 0 -7.3294 4.0155 2.1736 C 0 0 0 0 0 0 -8.5532 4.6989 2.0282 C 0 0 0 0 0 0 -9.0754 4.9326 0.7408 C 0 0 0 0 0 0 -8.3822 4.4864 -0.4007 C 0 0 0 0 0 0 -8.9275 4.7087 -1.6201 F 0 0 0 0 0 0 -9.2760 5.1613 3.2012 C 0 0 0 0 0 0 -9.8516 5.5279 4.1347 N 0 0 0 0 0 0 -7.0872 -2.2787 3.2979 H 0 0 0 0 0 0 -5.4662 -3.0159 3.3274 H 0 0 0 0 0 0 -5.8535 -1.6734 4.3961 H 0 0 0 0 0 0 -6.6013 -3.4351 1.3063 H 0 0 0 0 0 0 -6.7626 -3.8604 -1.1023 H 0 0 0 0 0 0 -5.9901 -2.1724 -2.7366 H 0 0 0 0 0 0 -2.7780 -0.1865 0.5907 H 0 0 0 0 0 0 -3.4214 0.2042 2.1852 H 0 0 0 0 0 0 -3.6339 2.2543 -0.6161 H 0 0 0 0 0 0 -1.5688 4.5180 1.5884 H 0 0 0 0 0 0 -0.9394 6.7757 0.8783 H 0 0 0 0 0 0 -1.5656 7.6140 -1.3811 H 0 0 0 0 0 0 -2.8397 6.1435 -2.9373 H 0 0 0 0 0 0 -3.4710 3.8641 -2.2577 H 0 0 0 0 0 0 -4.3115 -0.2068 -3.0837 H 0 0 0 0 0 0 -6.1991 1.4996 -0.6033 H 0 0 0 0 0 0 -5.6845 3.0671 1.1621 H 0 0 0 0 0 0 -6.9169 3.8406 3.1583 H 0 0 0 0 0 0 -10.0134 5.4552 0.6184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 32 33 3 0 0 0 M END > ZINC03889816 > 38.8 > 0.000136065 > 1 > ZINC03889816-1623 $$$$ ZINC03889928 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -5.0080 -1.3066 -5.6228 C 0 0 0 0 0 0 -5.8111 -0.3982 -4.7144 C 0 0 0 0 0 0 -7.2153 -0.5036 -4.6720 C 0 0 0 0 0 0 -7.9576 0.3410 -3.8262 C 0 0 0 0 0 0 -7.3034 1.2958 -3.0243 C 0 0 0 0 0 0 -5.8933 1.4179 -3.0674 C 0 0 0 0 0 0 -5.1569 0.5597 -3.9129 C 0 0 0 0 0 0 -5.1494 2.3452 -2.2881 N 0 0 0 0 0 0 -5.5504 3.4044 -1.5635 C 0 0 0 0 0 0 -6.7241 3.7505 -1.4396 O 0 0 0 0 0 0 -4.4440 4.1256 -0.8894 C 0 0 0 0 0 0 -4.5007 4.7294 0.4037 C 0 0 0 0 0 0 -3.2545 5.3119 0.7454 C 0 0 0 0 0 0 -2.9699 5.9493 1.9165 N 0 0 0 0 0 0 -4.0196 6.0002 2.7719 C 0 0 0 0 0 0 -3.8568 6.6446 4.0160 C 0 0 0 0 0 0 -4.9124 6.7223 4.9426 C 0 0 0 0 0 0 -6.1566 6.1490 4.6310 C 0 0 0 0 0 0 -6.3366 5.5020 3.3950 C 0 0 0 0 0 0 -5.2900 5.4148 2.4537 C 0 0 0 0 0 0 -5.5177 4.7767 1.2766 N 0 0 0 0 0 0 -2.4147 5.0554 -0.3333 N 0 0 0 0 0 0 -3.1591 4.3831 -1.3114 C 0 0 0 0 0 0 -2.6058 4.0286 -2.5466 N 0 0 0 0 0 0 -1.0759 5.3700 -0.5466 N 0 0 0 0 0 0 -0.1647 4.5130 -0.3086 C 0 0 0 0 0 0 -0.3088 3.1466 0.2474 C 0 0 0 0 0 0 -0.9945 2.9014 1.4589 C 0 0 0 0 0 0 -1.1212 1.5901 1.9568 C 0 0 0 0 0 0 -0.5544 0.5110 1.2529 C 0 0 0 0 0 0 0.1444 0.7482 0.0534 C 0 0 0 0 0 0 0.2697 2.0596 -0.4419 C 0 0 0 0 0 0 0.7030 -0.2850 -0.6381 O 0 0 0 0 0 0 -4.8623 -0.8334 -6.5941 H 0 0 0 0 0 0 -4.0287 -1.5204 -5.1935 H 0 0 0 0 0 0 -5.5209 -2.2564 -5.7770 H 0 0 0 0 0 0 -7.7288 -1.2315 -5.2839 H 0 0 0 0 0 0 -9.0339 0.2577 -3.7886 H 0 0 0 0 0 0 -7.9087 1.9172 -2.3819 H 0 0 0 0 0 0 -4.0797 0.6345 -3.9534 H 0 0 0 0 0 0 -4.1445 2.2410 -2.3060 H 0 0 0 0 0 0 -2.9025 7.0880 4.2592 H 0 0 0 0 0 0 -4.7660 7.2226 5.8891 H 0 0 0 0 0 0 -6.9739 6.2050 5.3356 H 0 0 0 0 0 0 -7.2949 5.0636 3.1574 H 0 0 0 0 0 0 -1.7098 4.4608 -2.7364 H 0 0 0 0 0 0 -3.1835 3.9547 -3.3736 H 0 0 0 0 0 0 0.8636 4.7850 -0.5605 H 0 0 0 0 0 0 -1.4210 3.7217 2.0182 H 0 0 0 0 0 0 -1.6522 1.4145 2.8813 H 0 0 0 0 0 0 -0.6593 -0.4901 1.6449 H 0 0 0 0 0 0 0.8031 2.2256 -1.3670 H 0 0 0 0 0 0 0.5726 -1.1297 -0.2350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03889928 > 72.7536 > 7.83434e-05 > 1 > ZINC03889928-1624 $$$$ ZINC03890146 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 11.0332 -4.6705 -4.5237 C 0 0 0 0 0 0 10.3505 -4.5407 -3.2829 O 0 0 0 0 0 0 10.4302 -5.5900 -2.3870 C 0 0 0 0 0 0 11.1641 -6.7794 -2.6207 C 0 0 0 0 0 0 11.1853 -7.8038 -1.6559 C 0 0 0 0 0 0 10.4737 -7.6544 -0.4524 C 0 0 0 0 0 0 9.7417 -6.4782 -0.2078 C 0 0 0 0 0 0 9.7246 -5.4413 -1.1721 C 0 0 0 0 0 0 9.0166 -4.2192 -1.0343 N 0 0 0 0 0 0 8.3301 -3.7273 0.0116 C 0 0 0 0 0 0 8.3119 -4.2283 1.1355 O 0 0 0 0 0 0 7.6435 -2.3983 -0.2057 C 0 0 0 0 0 0 7.0942 -2.0883 -1.4748 C 0 0 0 0 0 0 6.4353 -0.8613 -1.7149 C 0 0 0 0 0 0 6.2920 0.0199 -0.6092 C 0 0 0 0 0 0 7.4693 -1.4539 0.8472 C 0 0 0 0 0 0 7.9161 -1.6449 2.1020 N 0 0 0 0 0 0 5.4378 1.5674 -0.6276 S 0 0 0 0 0 0 3.7981 1.2533 0.1025 C 0 0 0 0 0 0 3.2734 -0.0936 -0.3580 C 0 0 0 0 0 0 3.3418 -1.2153 0.4968 C 0 0 0 0 0 0 2.8948 -2.4737 0.0494 C 0 0 0 0 0 0 2.3769 -2.6148 -1.2522 C 0 0 0 0 0 0 2.2979 -1.4964 -2.1037 C 0 0 0 0 0 0 2.7412 -0.2369 -1.6565 C 0 0 0 0 0 0 5.8813 -0.6290 -3.1020 C 0 0 0 0 0 0 5.6291 -1.5839 -3.8260 O 0 0 0 0 0 0 5.7804 0.6101 -3.5721 N 0 0 0 0 0 0 10.6611 -5.5203 -5.0979 H 0 0 0 0 0 0 10.8700 -3.7742 -5.1221 H 0 0 0 0 0 0 12.1093 -4.7765 -4.3785 H 0 0 0 0 0 0 11.7199 -6.9353 -3.5328 H 0 0 0 0 0 0 11.7465 -8.7090 -1.8417 H 0 0 0 0 0 0 10.4877 -8.4457 0.2840 H 0 0 0 0 0 0 9.2027 -6.4074 0.7241 H 0 0 0 0 0 0 9.0844 -3.6630 -1.8740 H 0 0 0 0 0 0 7.1644 -2.8003 -2.2863 H 0 0 0 0 0 0 7.6643 -1.0620 2.8858 H 0 0 0 0 0 0 8.2535 -2.5756 2.3460 H 0 0 0 0 0 0 3.1075 2.0470 -0.1857 H 0 0 0 0 0 0 3.8745 1.2746 1.1900 H 0 0 0 0 0 0 3.7329 -1.1175 1.4988 H 0 0 0 0 0 0 2.9373 -3.3318 0.7053 H 0 0 0 0 0 0 2.0278 -3.5786 -1.5960 H 0 0 0 0 0 0 1.8945 -1.6058 -3.1009 H 0 0 0 0 0 0 2.6795 0.6148 -2.3193 H 0 0 0 0 0 0 5.9580 1.4166 -2.9907 H 0 0 0 0 0 0 5.4444 0.7246 -4.5177 H 0 0 0 0 0 0 6.8180 -0.2952 0.5948 N 0 3 0 0 0 0 6.6905 0.4001 1.3312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 18 1 0 0 0 15 49 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03890146 > 18.1192 > 0.00014212 > 1 > ZINC03890146-1625 $$$$ ZINC03890317 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.6124 8.1363 1.4773 C 0 0 0 0 0 0 -3.2546 7.7977 0.1422 C 0 0 0 0 0 0 -4.6611 7.7357 0.0533 C 0 0 0 0 0 0 -5.2855 7.4391 -1.1726 C 0 0 0 0 0 0 -4.5055 7.2083 -2.3204 C 0 0 0 0 0 0 -3.1018 7.2655 -2.2390 C 0 0 0 0 0 0 -2.4663 7.5456 -1.0104 C 0 0 0 0 0 0 -1.0679 7.5766 -0.9627 N 0 0 0 0 0 0 -0.4390 6.5103 -0.5805 C 0 0 0 0 0 0 -1.0744 5.3359 -0.2377 N 0 0 0 0 0 0 -0.3600 4.3044 0.2044 C 0 0 0 0 0 0 -0.8926 3.2320 0.4759 O 0 0 0 0 0 0 1.0579 4.6354 0.2986 C 0 0 0 0 0 0 2.0293 3.8611 0.8271 C 0 0 0 0 0 0 1.9773 2.6126 1.5305 C 0 0 0 0 0 0 2.6183 1.4337 1.2688 C 0 0 0 0 0 0 2.2419 0.4965 2.2694 C 0 0 0 0 0 0 1.3978 1.1346 3.1326 C 0 0 0 0 0 0 1.2414 2.4417 2.7039 N 0 0 0 0 0 0 0.4615 3.4085 3.3785 C 0 0 0 0 0 0 1.0438 4.6232 3.8030 C 0 0 0 0 0 0 0.2494 5.6053 4.4282 C 0 0 0 0 0 0 -1.1233 5.3659 4.6298 C 0 0 0 0 0 0 -1.7069 4.1467 4.2337 C 0 0 0 0 0 0 -0.9097 3.1650 3.6112 C 0 0 0 0 0 0 -2.1207 6.6345 5.4040 S 0 0 0 0 0 0 -1.9456 7.8987 4.6784 O 0 0 0 0 0 0 -3.4553 6.0869 5.6769 O 0 0 0 0 0 0 -1.3712 6.8299 6.9155 N 0 0 0 0 0 0 1.3283 6.2388 -0.3829 S 0 0 0 0 0 0 -1.8592 8.9151 1.3556 H 0 0 0 0 0 0 -3.3480 8.4989 2.1959 H 0 0 0 0 0 0 -2.1320 7.2568 1.9053 H 0 0 0 0 0 0 -5.2698 7.9218 0.9266 H 0 0 0 0 0 0 -6.3635 7.3977 -1.2334 H 0 0 0 0 0 0 -4.9834 6.9905 -3.2644 H 0 0 0 0 0 0 -2.5110 7.0905 -3.1267 H 0 0 0 0 0 0 -2.0748 5.2578 -0.3273 H 0 0 0 0 0 0 3.0237 4.2803 0.7990 H 0 0 0 0 0 0 3.2787 1.2571 0.4321 H 0 0 0 0 0 0 2.5582 -0.5336 2.3497 H 0 0 0 0 0 0 0.8995 0.7816 4.0239 H 0 0 0 0 0 0 2.0952 4.8053 3.6336 H 0 0 0 0 0 0 0.6763 6.5457 4.7458 H 0 0 0 0 0 0 -2.7621 3.9761 4.3915 H 0 0 0 0 0 0 -1.3555 2.2405 3.2720 H 0 0 0 0 0 0 -1.6174 6.0377 7.5047 H 0 0 0 0 0 0 -1.7107 7.6970 7.3260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03890317 > -27.487 > 4.46651e-05 > 1 > ZINC03890317-1626 $$$$ ZINC03890318 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.2669 5.9344 4.4670 C 0 0 0 0 0 0 -8.4979 6.8320 3.5132 C 0 0 0 0 0 0 -7.7517 7.9119 4.0306 C 0 0 0 0 0 0 -7.0416 8.7661 3.1663 C 0 0 0 0 0 0 -7.0791 8.5487 1.7769 C 0 0 0 0 0 0 -7.8198 7.4726 1.2540 C 0 0 0 0 0 0 -8.5213 6.6006 2.1150 C 0 0 0 0 0 0 -9.2385 5.5304 1.5690 N 0 0 0 0 0 0 -8.6276 4.4013 1.3923 C 0 0 0 0 0 0 -7.3053 4.1912 1.7245 N 0 0 0 0 0 0 -6.7568 2.9962 1.5170 C 0 0 0 0 0 0 -5.5826 2.7644 1.7931 O 0 0 0 0 0 0 -7.7057 2.0553 0.9424 C 0 0 0 0 0 0 -7.3760 0.7830 0.6390 C 0 0 0 0 0 0 -8.1689 -0.2858 0.0969 C 0 0 0 0 0 0 -9.5209 -0.4262 -0.0771 C 0 0 0 0 0 0 -9.7667 -1.6934 -0.6714 C 0 0 0 0 0 0 -8.5577 -2.2948 -0.8643 C 0 0 0 0 0 0 -7.5694 -1.4384 -0.4120 N 0 0 0 0 0 0 -6.1906 -1.7343 -0.4795 C 0 0 0 0 0 0 -5.3331 -0.9431 -1.2749 C 0 0 0 0 0 0 -3.9587 -1.2486 -1.3469 C 0 0 0 0 0 0 -3.4497 -2.3449 -0.6241 C 0 0 0 0 0 0 -4.3014 -3.1439 0.1642 C 0 0 0 0 0 0 -5.6757 -2.8365 0.2362 C 0 0 0 0 0 0 -1.7073 -2.7421 -0.7462 S 0 0 0 0 0 0 -0.9098 -1.6122 -0.2548 O 0 0 0 0 0 0 -1.5010 -4.1047 -0.2390 O 0 0 0 0 0 0 -1.4547 -2.8244 -2.4244 N 0 0 0 0 0 0 -9.2621 2.8597 0.7157 S 0 0 0 0 0 0 -8.8177 4.9419 4.5004 H 0 0 0 0 0 0 -9.2732 6.3390 5.4791 H 0 0 0 0 0 0 -10.3028 5.8337 4.1414 H 0 0 0 0 0 0 -7.7238 8.0950 5.0951 H 0 0 0 0 0 0 -6.4750 9.5933 3.5692 H 0 0 0 0 0 0 -6.5429 9.2095 1.1113 H 0 0 0 0 0 0 -7.8472 7.3171 0.1850 H 0 0 0 0 0 0 -6.7584 4.9373 2.1237 H 0 0 0 0 0 0 -6.3594 0.5031 0.8791 H 0 0 0 0 0 0 -10.2716 0.2961 0.2048 H 0 0 0 0 0 0 -10.7263 -2.1163 -0.9326 H 0 0 0 0 0 0 -8.3057 -3.2540 -1.2939 H 0 0 0 0 0 0 -5.7303 -0.1029 -1.8264 H 0 0 0 0 0 0 -3.2883 -0.6511 -1.9479 H 0 0 0 0 0 0 -3.8964 -3.9841 0.7096 H 0 0 0 0 0 0 -6.3339 -3.4416 0.8432 H 0 0 0 0 0 0 -0.4526 -2.7698 -2.5933 H 0 0 0 0 0 0 -1.8271 -3.7078 -2.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03890318 > -30.7539 > 0.000105604 > 1 > ZINC03890318-1627 $$$$ ZINC03890319 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.2620 3.0648 -5.5450 C 0 0 0 0 0 0 0.7069 2.1352 -4.4294 C 0 0 0 0 0 0 -0.1688 1.1232 -3.9823 C 0 0 0 0 0 0 0.2260 0.2396 -2.9603 C 0 0 0 0 0 0 1.5034 0.3592 -2.3832 C 0 0 0 0 0 0 2.3813 1.3673 -2.8228 C 0 0 0 0 0 0 1.9869 2.2699 -3.8352 C 0 0 0 0 0 0 2.8763 3.2600 -4.2538 N 0 0 0 0 0 0 2.8530 4.3613 -3.5807 C 0 0 0 0 0 0 3.7039 5.3799 -3.9226 N 0 0 0 0 0 0 3.6806 6.5167 -3.2286 C 0 0 0 0 0 0 4.4071 7.4582 -3.5337 O 0 0 0 0 0 0 2.7129 6.4657 -2.1362 C 0 0 0 0 0 0 2.4723 7.4380 -1.2316 C 0 0 0 0 0 0 3.1149 8.6969 -0.9950 C 0 0 0 0 0 0 2.5945 9.9612 -1.0022 C 0 0 0 0 0 0 3.6439 10.8703 -0.6962 C 0 0 0 0 0 0 4.7746 10.1347 -0.4834 C 0 0 0 0 0 0 4.4603 8.7958 -0.6419 N 0 0 0 0 0 0 5.3798 7.7392 -0.4572 C 0 0 0 0 0 0 5.1142 6.7233 0.4871 C 0 0 0 0 0 0 6.0209 5.6566 0.6486 C 0 0 0 0 0 0 7.1907 5.6126 -0.1338 C 0 0 0 0 0 0 7.4734 6.6323 -1.0635 C 0 0 0 0 0 0 6.5657 7.6991 -1.2222 C 0 0 0 0 0 0 8.3288 4.2474 0.0791 S 0 0 0 0 0 0 7.6259 2.9846 -0.1786 O 0 0 0 0 0 0 9.5907 4.5749 -0.5965 O 0 0 0 0 0 0 8.6616 4.2904 1.7445 N 0 0 0 0 0 0 1.8621 4.9230 -2.1793 S 0 0 0 0 0 0 0.1300 4.0775 -5.1645 H 0 0 0 0 0 0 1.0089 3.0886 -6.3391 H 0 0 0 0 0 0 -0.6818 2.7404 -5.9833 H 0 0 0 0 0 0 -1.1480 1.0149 -4.4254 H 0 0 0 0 0 0 -0.4481 -0.5355 -2.6255 H 0 0 0 0 0 0 1.8129 -0.3245 -1.6063 H 0 0 0 0 0 0 3.3632 1.4457 -2.3781 H 0 0 0 0 0 0 4.3346 5.2812 -4.7000 H 0 0 0 0 0 0 1.7045 7.2189 -0.5050 H 0 0 0 0 0 0 1.5665 10.2097 -1.2229 H 0 0 0 0 0 0 3.5765 11.9469 -0.6346 H 0 0 0 0 0 0 5.7771 10.4398 -0.2202 H 0 0 0 0 0 0 4.2112 6.7598 1.0791 H 0 0 0 0 0 0 5.8277 4.8663 1.3596 H 0 0 0 0 0 0 8.3743 6.5855 -1.6581 H 0 0 0 0 0 0 6.7591 8.4715 -1.9531 H 0 0 0 0 0 0 9.2972 5.0636 1.9271 H 0 0 0 0 0 0 9.0952 3.4060 2.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03890319 > -27.479 > 0.00011593 > 1 > ZINC03890319-1628 $$$$ ZINC03890363 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.9512 3.7860 10.2412 C 0 0 0 0 0 0 -2.8676 5.0428 9.3733 C 0 0 0 0 0 0 -2.7438 4.6412 8.0168 O 0 0 0 0 0 0 -2.6506 5.6193 7.0510 C 0 0 0 0 0 0 -2.5325 5.1854 5.7159 C 0 0 0 0 0 0 -2.4326 6.1118 4.6607 C 0 0 0 0 0 0 -2.4409 7.4943 4.9304 C 0 0 0 0 0 0 -2.5691 7.9392 6.2630 C 0 0 0 0 0 0 -2.6701 7.0110 7.3172 C 0 0 0 0 0 0 -2.3631 8.3660 3.9072 N 0 0 0 0 0 0 -1.5520 9.4551 3.6062 C 0 0 0 0 0 0 -1.5671 10.1675 2.5239 N 0 0 0 0 0 0 -2.4308 9.9304 1.4438 C 0 0 0 0 0 0 -2.2089 10.7812 0.3646 N 0 0 0 0 0 0 -1.4874 11.4739 0.4633 H 0 0 0 0 0 0 -2.8750 10.7433 -0.8049 C 0 0 0 0 0 0 -2.6148 11.5316 -1.7104 O 0 0 0 0 0 0 -3.9005 9.7109 -0.8875 C 0 0 0 0 0 0 -4.1261 8.9018 0.1705 C 0 0 0 0 0 0 -3.3713 9.0370 1.3389 N 0 0 0 0 0 0 -5.1567 7.7919 0.1476 C 0 0 0 0 0 0 -4.4240 6.1752 0.5337 S 0 0 0 0 0 0 -5.7579 5.0244 0.5770 C 0 0 0 0 0 0 -5.5281 3.6865 0.9322 C 0 0 0 0 0 0 -6.6237 2.8078 0.9539 C 0 0 0 0 0 0 -7.8940 3.3086 0.6195 C 0 0 0 0 0 0 -8.0136 4.6674 0.2775 C 0 0 0 0 0 0 -6.9684 5.5170 0.2542 N 0 0 0 0 0 0 -0.6356 9.7706 4.5790 N 0 0 0 0 0 0 -3.8124 3.1779 9.9640 H 0 0 0 0 0 0 -2.0572 3.1729 10.1258 H 0 0 0 0 0 0 -3.0476 4.0446 11.2956 H 0 0 0 0 0 0 -2.0052 5.6396 9.6743 H 0 0 0 0 0 0 -3.7672 5.6446 9.5119 H 0 0 0 0 0 0 -2.5193 4.1272 5.5009 H 0 0 0 0 0 0 -2.3424 5.7504 3.6461 H 0 0 0 0 0 0 -2.6010 8.9975 6.4798 H 0 0 0 0 0 0 -2.7671 7.3941 8.3209 H 0 0 0 0 0 0 -2.9524 8.0559 3.1389 H 0 0 0 0 0 0 -4.4678 9.6027 -1.8005 H 0 0 0 0 0 0 -5.6418 7.7356 -0.8277 H 0 0 0 0 0 0 -5.9348 8.0136 0.8789 H 0 0 0 0 0 0 -4.5339 3.3469 1.1813 H 0 0 0 0 0 0 -6.4923 1.7697 1.2219 H 0 0 0 0 0 0 -8.7624 2.6663 0.6240 H 0 0 0 0 0 0 -8.9752 5.0833 0.0156 H 0 0 0 0 0 0 0.0302 10.5216 4.4778 H 0 0 0 0 0 0 -0.5006 9.2234 5.4158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03890363 > -94.8817 > 5.28542e-05 > 1 > ZINC03890363-1629 $$$$ ZINC03890462 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.3129 5.4093 -2.2523 C 0 0 0 0 0 0 3.6886 4.0100 -2.2838 C 0 0 0 0 0 0 4.0141 3.1922 -1.0263 C 0 0 0 0 0 0 3.4269 1.8116 -1.0607 C 0 0 0 0 0 0 2.1929 1.3388 -0.6901 C 0 0 0 0 0 0 2.1616 -0.0408 -0.9232 N 0 0 0 0 0 0 3.2916 -0.4164 -1.4260 N 0 0 0 0 0 0 4.0871 0.6771 -1.5206 N 0 0 0 0 0 0 5.3956 0.5542 -2.0542 C 0 0 0 0 0 0 6.2532 -0.5688 -1.8258 C 0 0 0 0 0 0 7.3902 -0.4065 -2.4477 N 0 0 0 0 0 0 7.2717 0.8384 -3.0854 O 0 0 0 0 0 0 6.0191 1.4163 -2.8212 N 0 0 0 0 0 0 6.0167 -1.7136 -1.0490 N 0 0 0 0 0 0 1.0412 2.1125 -0.1274 C 0 0 0 0 0 0 1.1072 3.3022 0.1818 O 0 0 0 0 0 0 -0.0654 1.3682 -0.0083 N 0 0 0 0 0 0 -1.2549 1.7923 0.4929 N 0 0 0 0 0 0 -2.2358 0.9618 0.6018 C 0 0 0 0 0 0 -2.1871 -0.4896 0.3338 C 0 0 0 0 0 0 -3.2264 -1.0835 -0.4104 C 0 0 0 0 0 0 -3.2097 -2.4656 -0.6829 C 0 0 0 0 0 0 -2.1615 -3.2871 -0.2122 C 0 0 0 0 0 0 -1.1332 -2.6892 0.5491 C 0 0 0 0 0 0 -1.1464 -1.3086 0.8265 C 0 0 0 0 0 0 -2.1424 -4.7328 -0.5043 C 0 0 0 0 0 0 -0.9415 -5.3805 -0.8735 C 0 0 0 0 0 0 -0.9195 -6.7607 -1.1540 C 0 0 0 0 0 0 -2.1038 -7.5154 -1.0675 C 0 0 0 0 0 0 -3.3072 -6.8855 -0.7009 C 0 0 0 0 0 0 -3.3237 -5.5047 -0.4226 C 0 0 0 0 0 0 3.9525 5.9816 -1.3968 H 0 0 0 0 0 0 5.4001 5.3557 -2.1883 H 0 0 0 0 0 0 4.0605 5.9676 -3.1542 H 0 0 0 0 0 0 4.0388 3.4813 -3.1710 H 0 0 0 0 0 0 2.6062 4.1021 -2.3866 H 0 0 0 0 0 0 3.6481 3.7225 -0.1463 H 0 0 0 0 0 0 5.0946 3.1370 -0.8918 H 0 0 0 0 0 0 5.1565 -1.8429 -0.5365 H 0 0 0 0 0 0 6.7317 -2.4184 -0.9511 H 0 0 0 0 0 0 -0.0066 0.4046 -0.3100 H 0 0 0 0 0 0 -3.2006 1.3670 0.9091 H 0 0 0 0 0 0 -4.0380 -0.4789 -0.7899 H 0 0 0 0 0 0 -4.0070 -2.8959 -1.2715 H 0 0 0 0 0 0 -0.3292 -3.2967 0.9387 H 0 0 0 0 0 0 -0.3562 -0.8859 1.4311 H 0 0 0 0 0 0 -0.0256 -4.8133 -0.9537 H 0 0 0 0 0 0 0.0065 -7.2394 -1.4380 H 0 0 0 0 0 0 -2.0892 -8.5744 -1.2821 H 0 0 0 0 0 0 -4.2187 -7.4613 -0.6309 H 0 0 0 0 0 0 -4.2541 -5.0382 -0.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03890462 > 51.3488 > 7.8729e-05 > 1 > ZINC03890462-1630 $$$$ ZINC03890499 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.2673 4.9795 5.7690 C 0 0 0 0 0 0 5.1803 6.3631 5.1305 C 0 0 0 0 0 0 5.8916 7.4484 5.5166 C 0 0 0 0 0 0 6.9336 7.5299 6.5557 C 0 0 0 0 0 0 7.0037 8.6920 7.3535 C 0 0 0 0 0 0 7.9740 8.8101 8.3680 C 0 0 0 0 0 0 8.8866 7.7631 8.5948 C 0 0 0 0 0 0 8.8267 6.5999 7.8047 C 0 0 0 0 0 0 7.8547 6.4845 6.7918 C 0 0 0 0 0 0 4.2539 6.5375 4.0236 C 0 0 0 0 0 0 3.5101 5.6131 3.5314 N 0 0 0 0 0 0 2.7031 5.9536 2.4957 N 0 0 0 0 0 0 1.8669 5.1171 1.8670 C 0 0 0 0 0 0 1.7391 3.9300 2.1606 O 0 0 0 0 0 0 1.1127 5.7843 0.7610 C 0 0 0 0 0 0 0.2784 5.2081 -0.1627 C 0 0 0 0 0 0 -0.1549 6.2778 -0.9331 N 0 0 0 0 0 0 0.3871 7.4399 -0.4938 N 0 0 0 0 0 0 1.1428 7.1642 0.5206 N 0 0 0 0 0 0 -1.0152 6.2806 -2.0567 C 0 0 0 0 0 0 -2.0604 7.2351 -2.2498 C 0 0 0 0 0 0 -2.6884 7.0006 -3.3704 N 0 0 0 0 0 0 -2.0418 5.8770 -3.9106 O 0 0 0 0 0 0 -1.0013 5.4482 -3.0696 N 0 0 0 0 0 0 -2.4477 8.2904 -1.4096 N 0 0 0 0 0 0 -0.1432 3.8321 -0.4048 C 0 0 0 0 0 0 -1.5011 3.4679 -0.2932 C 0 0 0 0 0 0 -1.9029 2.1425 -0.5404 C 0 0 0 0 0 0 -0.9512 1.1691 -0.8990 C 0 0 0 0 0 0 0.4177 1.5163 -1.0106 C 0 0 0 0 0 0 0.8031 2.8481 -0.7598 C 0 0 0 0 0 0 1.4167 0.6327 -1.3568 O 0 0 0 0 0 0 1.0664 -0.7282 -1.5583 C 0 0 0 0 0 0 6.0024 4.3651 5.2488 H 0 0 0 0 0 0 5.5470 5.0457 6.8202 H 0 0 0 0 0 0 4.3115 4.4541 5.7397 H 0 0 0 0 0 0 5.7292 8.3883 5.0063 H 0 0 0 0 0 0 6.3049 9.5002 7.1949 H 0 0 0 0 0 0 8.0160 9.7036 8.9738 H 0 0 0 0 0 0 9.6313 7.8516 9.3727 H 0 0 0 0 0 0 9.5273 5.7950 7.9731 H 0 0 0 0 0 0 7.8341 5.5913 6.1859 H 0 0 0 0 0 0 4.2310 7.5493 3.6142 H 0 0 0 0 0 0 2.7237 6.9107 2.1723 H 0 0 0 0 0 0 -1.9676 8.4940 -0.5453 H 0 0 0 0 0 0 -3.2102 8.8957 -1.6748 H 0 0 0 0 0 0 -2.2413 4.2035 -0.0144 H 0 0 0 0 0 0 -2.9444 1.8700 -0.4537 H 0 0 0 0 0 0 -1.2963 0.1633 -1.0817 H 0 0 0 0 0 0 1.8473 3.1121 -0.8403 H 0 0 0 0 0 0 0.3727 -0.8414 -2.3924 H 0 0 0 0 0 0 1.9639 -1.2988 -1.7965 H 0 0 0 0 0 0 0.6275 -1.1641 -0.6597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03890499 > 45.8348 > 9.77718e-05 > 1 > ZINC03890499-1631 $$$$ ZINC03890913 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -11.1685 -1.5040 -0.2750 C 0 0 0 0 0 0 -11.5047 -0.0102 -0.2757 C 0 0 0 0 0 0 -10.3016 0.7386 -0.2032 O 0 0 0 0 0 0 -10.3550 2.0853 -0.1906 C 0 0 0 0 0 0 -11.4152 2.7123 -0.2397 O 0 0 0 0 0 0 -9.0028 2.7244 -0.1115 C 0 0 0 0 0 0 -7.8362 1.9340 -0.0586 C 0 0 0 0 0 0 -6.6003 2.4570 0.0130 N 0 0 0 0 0 0 -6.5284 3.7747 0.0320 C 0 0 0 0 0 0 -7.5360 4.6343 -0.0116 N 0 0 0 0 0 0 -8.7669 4.1161 -0.0829 C 0 0 0 0 0 0 -9.7265 5.0447 -0.1232 N 0 0 0 0 0 0 -4.8780 4.4335 0.1271 S 0 0 0 0 0 0 -5.1922 6.2300 0.1311 C 0 0 0 0 0 0 -3.9587 7.1030 0.2066 C 0 0 0 0 0 0 -2.7544 6.4329 0.2628 N 0 0 0 0 0 0 -2.7457 5.4217 0.2517 H 0 0 0 0 0 0 -1.5458 7.1096 0.3348 C 0 0 0 0 0 0 -0.4209 6.4641 0.3871 N 0 0 0 0 0 0 -0.4421 5.0661 0.3699 C 0 0 0 0 0 0 -0.5209 4.3417 1.5789 C 0 0 0 0 0 0 -0.5779 2.9348 1.5592 C 0 0 0 0 0 0 -0.5465 2.2450 0.3320 C 0 0 0 0 0 0 -0.4487 2.9628 -0.8755 C 0 0 0 0 0 0 -0.3916 4.3696 -0.8568 C 0 0 0 0 0 0 -1.6132 8.5165 0.3473 N 0 0 0 0 0 0 -2.7925 9.0623 0.2910 C 0 0 0 0 0 0 -4.0277 8.3992 0.2178 N 0 0 0 0 0 0 -2.8379 10.4244 0.3042 N 0 0 0 0 0 0 -10.5423 -1.7656 -1.1282 H 0 0 0 0 0 0 -10.6358 -1.7859 0.6334 H 0 0 0 0 0 0 -12.0762 -2.1051 -0.3301 H 0 0 0 0 0 0 -12.1439 0.2326 0.5745 H 0 0 0 0 0 0 -12.0506 0.2528 -1.1830 H 0 0 0 0 0 0 -7.8700 0.8545 -0.0728 H 0 0 0 0 0 0 -10.7022 4.7797 -0.1781 H 0 0 0 0 0 0 -9.4986 6.0259 -0.0998 H 0 0 0 0 0 0 -5.8389 6.4702 0.9759 H 0 0 0 0 0 0 -5.7461 6.4903 -0.7717 H 0 0 0 0 0 0 -0.5411 4.8645 2.5250 H 0 0 0 0 0 0 -0.6422 2.3847 2.4869 H 0 0 0 0 0 0 -0.5885 1.1653 0.3174 H 0 0 0 0 0 0 -0.4137 2.4341 -1.8171 H 0 0 0 0 0 0 -0.3122 4.9140 -1.7876 H 0 0 0 0 0 0 -3.7023 10.9364 0.2642 H 0 0 0 0 0 0 -2.0058 10.9872 0.3548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 28 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03890913 > -197.426 > 9.09064e-05 > 1 > ZINC03890913-1632 $$$$ ZINC03890920 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.9115 -0.6914 -2.9390 C 0 0 0 0 0 0 5.4510 -1.7068 -2.0602 O 0 0 0 0 0 0 4.0914 -1.8496 -1.8899 C 0 0 0 0 0 0 3.6614 -2.8432 -0.9895 C 0 0 0 0 0 0 2.2910 -3.0572 -0.7499 C 0 0 0 0 0 0 1.3202 -2.2655 -1.3956 C 0 0 0 0 0 0 1.7458 -1.2848 -2.3214 C 0 0 0 0 0 0 3.1167 -1.0717 -2.5614 C 0 0 0 0 0 0 -0.0328 -2.5112 -1.1272 N 0 0 0 0 0 0 -0.8605 -1.5649 -0.8093 C 0 0 0 0 0 0 -2.1682 -1.9505 -0.7609 N 0 0 0 0 0 0 -0.6566 -0.2073 -0.5341 N 0 0 0 0 0 0 0.2185 0.2322 0.3204 C 0 0 0 0 0 0 0.4118 1.5923 0.5143 N 0 0 0 0 0 0 -0.1015 2.2853 -0.0179 H 0 0 0 0 0 0 1.3296 2.0900 1.4270 C 0 0 0 0 0 0 2.0770 1.2655 2.1854 C 0 0 0 0 0 0 1.9307 -0.1786 2.0504 C 0 0 0 0 0 0 2.5731 -0.9955 2.7053 O 0 0 0 0 0 0 1.0194 -0.5850 1.1410 N 0 0 0 0 0 0 0.9653 -1.5839 1.0154 H 0 0 0 0 0 0 1.4360 3.6039 1.5109 C 0 0 0 0 0 0 0.3225 4.4995 0.3741 S 0 0 0 0 0 0 0.7611 6.1588 0.7743 C 0 0 0 0 0 0 1.6724 6.4930 1.6961 N 0 0 0 0 0 0 1.7829 7.8772 1.7687 C 0 0 0 0 0 0 2.6373 8.6096 2.6203 C 0 0 0 0 0 0 2.6585 10.0184 2.6010 C 0 0 0 0 0 0 1.8164 10.7235 1.7202 C 0 0 0 0 0 0 0.9529 10.0211 0.8584 C 0 0 0 0 0 0 0.9400 8.6141 0.8861 C 0 0 0 0 0 0 -0.0273 7.4969 -0.0697 S 0 0 0 0 0 0 5.5885 0.2971 -2.6098 H 0 0 0 0 0 0 7.0013 -0.6945 -2.9521 H 0 0 0 0 0 0 5.5691 -0.8633 -3.9603 H 0 0 0 0 0 0 4.3938 -3.4472 -0.4748 H 0 0 0 0 0 0 1.9898 -3.8277 -0.0552 H 0 0 0 0 0 0 1.0189 -0.6785 -2.8425 H 0 0 0 0 0 0 3.3922 -0.3035 -3.2664 H 0 0 0 0 0 0 -2.9113 -1.2982 -0.5793 H 0 0 0 0 0 0 -2.4626 -2.8852 -0.9877 H 0 0 0 0 0 0 2.7915 1.6586 2.8932 H 0 0 0 0 0 0 1.2204 3.9132 2.5348 H 0 0 0 0 0 0 2.4662 3.8929 1.2975 H 0 0 0 0 0 0 3.2827 8.0691 3.2954 H 0 0 0 0 0 0 3.3219 10.5578 3.2630 H 0 0 0 0 0 0 1.8345 11.8056 1.7071 H 0 0 0 0 0 0 0.3027 10.5526 0.1785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 32 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 M END > ZINC03890920 > -50.8359 > 0.000100678 > 1 > ZINC03890920-1633 $$$$ ZINC03891122 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.7200 2.7672 -4.0236 C 0 0 0 0 0 0 -4.4622 2.1969 -2.7613 C 0 0 0 0 0 0 -5.3019 1.1749 -2.2559 C 0 0 0 0 0 0 -6.3791 0.7135 -3.0433 C 0 0 0 0 0 0 -6.6345 1.2843 -4.3049 C 0 0 0 0 0 0 -5.8091 2.3142 -4.7918 C 0 0 0 0 0 0 -7.6783 0.8450 -5.0624 O 0 0 0 0 0 0 -5.0449 0.5475 -0.9169 C 0 0 0 0 0 0 -5.3281 -0.6303 -0.7045 O 0 0 0 0 0 0 -4.5732 1.3865 0.0164 N 0 0 0 0 0 0 -4.2702 1.0355 1.2929 N 0 0 0 0 0 0 -3.8750 1.9327 2.1306 C 0 0 0 0 0 0 -3.8193 3.3867 1.8844 C 0 0 0 0 0 0 -2.6579 4.1009 2.2453 C 0 0 0 0 0 0 -2.5774 5.4903 2.0253 C 0 0 0 0 0 0 -3.6599 6.1875 1.4413 C 0 0 0 0 0 0 -4.8338 5.4790 1.1111 C 0 0 0 0 0 0 -4.9137 4.0894 1.3299 C 0 0 0 0 0 0 -3.6075 7.6431 1.2032 C 0 0 0 0 0 0 -2.6424 8.2857 0.6388 N 0 0 0 0 0 0 -1.6003 7.6046 0.0964 N 0 0 0 0 0 0 -0.5221 8.1728 -0.4624 C 0 0 0 0 0 0 -0.3140 9.3847 -0.4827 O 0 0 0 0 0 0 0.4957 7.2057 -0.9928 C 0 0 0 0 0 0 0.1049 5.9837 -1.5921 C 0 0 0 0 0 0 1.0781 5.0938 -2.0880 C 0 0 0 0 0 0 2.4438 5.4225 -1.9984 C 0 0 0 0 0 0 2.8379 6.6446 -1.4236 C 0 0 0 0 0 0 1.8669 7.5351 -0.9266 C 0 0 0 0 0 0 4.1619 6.9582 -1.3535 O 0 0 0 0 0 0 -4.0795 3.5462 -4.4109 H 0 0 0 0 0 0 -3.6077 2.5413 -2.1970 H 0 0 0 0 0 0 -7.0062 -0.0816 -2.6643 H 0 0 0 0 0 0 -6.0062 2.7483 -5.7615 H 0 0 0 0 0 0 -8.1357 0.1097 -4.6842 H 0 0 0 0 0 0 -4.4234 2.3523 -0.2269 H 0 0 0 0 0 0 -3.5395 1.5895 3.1102 H 0 0 0 0 0 0 -1.8196 3.5849 2.6934 H 0 0 0 0 0 0 -1.6842 6.0223 2.3241 H 0 0 0 0 0 0 -5.6814 5.9991 0.6859 H 0 0 0 0 0 0 -5.8289 3.5671 1.0851 H 0 0 0 0 0 0 -4.4727 8.2229 1.5273 H 0 0 0 0 0 0 -1.6628 6.5997 0.1241 H 0 0 0 0 0 0 -0.9392 5.7245 -1.6914 H 0 0 0 0 0 0 0.7813 4.1617 -2.5465 H 0 0 0 0 0 0 3.1914 4.7425 -2.3813 H 0 0 0 0 0 0 2.1618 8.4782 -0.4877 H 0 0 0 0 0 0 4.3270 7.8237 -1.0122 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03891122 > 28.3678 > 7.86476e-05 > 1 > ZINC03891122-1634 $$$$ ZINC03891123 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.0442 13.6116 -0.5486 C 0 0 0 0 0 0 -2.8870 12.2239 -0.7358 C 0 0 0 0 0 0 -1.5928 11.6507 -0.7623 C 0 0 0 0 0 0 -0.4637 12.4879 -0.6301 C 0 0 0 0 0 0 -0.6230 13.8745 -0.4439 C 0 0 0 0 0 0 -1.9125 14.4349 -0.3975 C 0 0 0 0 0 0 0.4660 14.6822 -0.3093 O 0 0 0 0 0 0 -1.3978 10.1775 -0.9719 C 0 0 0 0 0 0 -0.4105 9.7505 -1.5694 O 0 0 0 0 0 0 -2.3247 9.3925 -0.4018 N 0 0 0 0 0 0 -2.3221 8.0392 -0.4708 N 0 0 0 0 0 0 -3.2640 7.4115 0.1373 C 0 0 0 0 0 0 -3.3543 5.9424 0.1278 C 0 0 0 0 0 0 -4.4256 5.3107 0.7953 C 0 0 0 0 0 0 -4.5353 3.9060 0.8004 C 0 0 0 0 0 0 -3.5790 3.1094 0.1299 C 0 0 0 0 0 0 -2.4992 3.7387 -0.5228 C 0 0 0 0 0 0 -2.3901 5.1435 -0.5295 C 0 0 0 0 0 0 -3.6654 1.6362 0.1234 C 0 0 0 0 0 0 -4.7168 0.9398 -0.1460 N 0 0 0 0 0 0 -5.8412 1.5596 -0.5885 N 0 0 0 0 0 0 -7.0137 0.9502 -0.8146 C 0 0 0 0 0 0 -7.2321 -0.2362 -0.5740 O 0 0 0 0 0 0 -8.1103 1.8534 -1.2989 C 0 0 0 0 0 0 -7.8387 2.9367 -2.1692 C 0 0 0 0 0 0 -8.8853 3.7677 -2.6154 C 0 0 0 0 0 0 -10.2079 3.5170 -2.2043 C 0 0 0 0 0 0 -10.4876 2.4298 -1.3564 C 0 0 0 0 0 0 -9.4431 1.5982 -0.9091 C 0 0 0 0 0 0 -11.7730 2.1886 -0.9744 O 0 0 0 0 0 0 -4.0316 14.0496 -0.5287 H 0 0 0 0 0 0 -3.7669 11.6124 -0.8737 H 0 0 0 0 0 0 0.5242 12.0506 -0.6723 H 0 0 0 0 0 0 -2.0317 15.4996 -0.2568 H 0 0 0 0 0 0 1.2876 14.2258 -0.4068 H 0 0 0 0 0 0 -3.0692 9.8200 0.1249 H 0 0 0 0 0 0 -4.0304 7.9648 0.6829 H 0 0 0 0 0 0 -5.1685 5.8989 1.3154 H 0 0 0 0 0 0 -5.3513 3.4404 1.3362 H 0 0 0 0 0 0 -1.7502 3.1478 -1.0316 H 0 0 0 0 0 0 -1.5565 5.6039 -1.0428 H 0 0 0 0 0 0 -2.7506 1.0918 0.3615 H 0 0 0 0 0 0 -5.7641 2.5502 -0.7563 H 0 0 0 0 0 0 -6.8334 3.1318 -2.5144 H 0 0 0 0 0 0 -8.6781 4.5932 -3.2808 H 0 0 0 0 0 0 -11.0120 4.1514 -2.5486 H 0 0 0 0 0 0 -9.6506 0.7578 -0.2612 H 0 0 0 0 0 0 -11.8719 1.3989 -0.4650 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03891123 > 22.8912 > 9.11064e-05 > 1 > ZINC03891123-1635 $$$$ ZINC03891124 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.8864 3.7669 -2.6143 C 0 0 0 0 0 0 -7.8395 2.9366 -2.1675 C 0 0 0 0 0 0 -8.1111 1.8530 -1.2975 C 0 0 0 0 0 0 -9.4439 1.5966 -0.9088 C 0 0 0 0 0 0 -10.4887 2.4275 -1.3568 C 0 0 0 0 0 0 -10.2092 3.5151 -2.2043 C 0 0 0 0 0 0 -11.7742 2.1853 -0.9759 O 0 0 0 0 0 0 -7.0143 0.9504 -0.8124 C 0 0 0 0 0 0 -7.2307 -0.2368 -0.5741 O 0 0 0 0 0 0 -5.8416 1.5598 -0.5872 N 0 0 0 0 0 0 -4.7169 0.9402 -0.1454 N 0 0 0 0 0 0 -3.6653 1.6368 0.1230 C 0 0 0 0 0 0 -3.5790 3.1100 0.1292 C 0 0 0 0 0 0 -2.4996 3.7393 -0.5241 C 0 0 0 0 0 0 -2.3905 5.1441 -0.5309 C 0 0 0 0 0 0 -3.3543 5.9430 0.1270 C 0 0 0 0 0 0 -4.4251 5.3113 0.7953 C 0 0 0 0 0 0 -4.5348 3.9066 0.8004 C 0 0 0 0 0 0 -3.2639 7.4121 0.1363 C 0 0 0 0 0 0 -2.3225 8.0397 -0.4725 N 0 0 0 0 0 0 -2.3250 9.3931 -0.4035 N 0 0 0 0 0 0 -1.3985 10.1779 -0.9743 C 0 0 0 0 0 0 -0.4101 9.7515 -1.5704 O 0 0 0 0 0 0 -1.5928 11.6511 -0.7635 C 0 0 0 0 0 0 -2.8867 12.2249 -0.7366 C 0 0 0 0 0 0 -3.0433 13.6124 -0.5482 C 0 0 0 0 0 0 -1.9113 14.4351 -0.3963 C 0 0 0 0 0 0 -0.6221 13.8743 -0.4429 C 0 0 0 0 0 0 -0.4633 12.4878 -0.6304 C 0 0 0 0 0 0 0.4673 14.6814 -0.3075 O 0 0 0 0 0 0 -8.6794 4.5927 -3.2794 H 0 0 0 0 0 0 -6.8341 3.1325 -2.5118 H 0 0 0 0 0 0 -9.6512 0.7559 -0.2612 H 0 0 0 0 0 0 -11.0135 4.1489 -2.5491 H 0 0 0 0 0 0 -11.8729 1.3953 -0.4668 H 0 0 0 0 0 0 -5.7648 2.5505 -0.7548 H 0 0 0 0 0 0 -2.7503 1.0925 0.3605 H 0 0 0 0 0 0 -1.7509 3.1484 -1.0334 H 0 0 0 0 0 0 -1.5572 5.6044 -1.0448 H 0 0 0 0 0 0 -5.1676 5.8996 1.3158 H 0 0 0 0 0 0 -5.3504 3.4410 1.3369 H 0 0 0 0 0 0 -4.0299 7.9654 0.6825 H 0 0 0 0 0 0 -3.0693 9.8206 0.1235 H 0 0 0 0 0 0 -3.7668 11.6138 -0.8752 H 0 0 0 0 0 0 -4.0305 14.0508 -0.5281 H 0 0 0 0 0 0 -2.0301 15.4997 -0.2546 H 0 0 0 0 0 0 0.5244 12.0501 -0.6727 H 0 0 0 0 0 0 1.2887 14.2246 -0.4052 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03891124 > 22.8931 > 9.73799e-05 > 1 > ZINC03891124-1636 $$$$ ZINC03892732 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.8826 4.9527 -8.4011 C 0 0 0 0 0 0 -2.3240 4.9662 -9.6918 C 0 0 0 0 0 0 -0.9276 5.0348 -9.8526 C 0 0 0 0 0 0 -0.0824 5.0993 -8.7253 C 0 0 0 0 0 0 -0.6382 5.1094 -7.4198 C 0 0 0 0 0 0 -2.0430 5.0181 -7.2730 C 0 0 0 0 0 0 0.2389 5.1655 -6.2280 C 0 0 0 0 0 0 0.0689 5.9041 -5.1829 N 0 0 0 0 0 0 -0.9042 6.8503 -5.1700 N 0 0 0 0 0 0 -1.1935 7.6225 -4.1126 C 0 0 0 0 0 0 -0.6299 7.5273 -3.0240 O 0 0 0 0 0 0 -2.3042 8.6568 -4.3040 C 0 0 0 0 0 0 -1.8455 10.0780 -3.9328 C 0 0 0 0 0 0 -2.9717 11.1150 -4.0595 C 0 0 0 0 0 0 -2.4946 12.5388 -3.7357 C 0 0 0 0 0 0 -3.6332 13.5717 -3.7918 C 0 0 0 0 0 0 -3.1330 14.9896 -3.5149 C 0 0 0 0 0 0 -2.3107 15.5048 -4.2696 O 0 0 0 0 0 0 -3.6362 15.6039 -2.4345 N 0 0 0 0 0 0 -3.3073 16.8648 -2.0506 N 0 0 0 0 0 0 -3.7829 17.3442 -0.9527 C 0 0 0 0 0 0 -4.6041 16.6052 0.0273 C 0 0 0 0 0 0 -4.1175 15.3986 0.5824 C 0 0 0 0 0 0 -4.8757 14.6887 1.5329 C 0 0 0 0 0 0 -6.1266 15.1850 1.9434 C 0 0 0 0 0 0 -6.6157 16.3895 1.4039 C 0 0 0 0 0 0 -5.8637 17.1023 0.4497 C 0 0 0 0 0 0 -6.3951 18.2574 -0.0543 O 0 0 0 0 0 0 1.2698 5.1590 -8.9200 O 0 0 0 0 0 0 -3.9540 4.8820 -8.2757 H 0 0 0 0 0 0 -2.9661 4.9131 -10.5596 H 0 0 0 0 0 0 -0.5145 5.0338 -10.8506 H 0 0 0 0 0 0 -2.4829 4.9786 -6.2862 H 0 0 0 0 0 0 1.1187 4.5213 -6.2466 H 0 0 0 0 0 0 -1.3957 6.9791 -6.0408 H 0 0 0 0 0 0 -2.6637 8.6379 -5.3332 H 0 0 0 0 0 0 -3.1421 8.3605 -3.6724 H 0 0 0 0 0 0 -1.4621 10.0838 -2.9106 H 0 0 0 0 0 0 -1.0083 10.3652 -4.5711 H 0 0 0 0 0 0 -3.3785 11.0926 -5.0715 H 0 0 0 0 0 0 -3.7890 10.8419 -3.3904 H 0 0 0 0 0 0 -2.0402 12.5557 -2.7437 H 0 0 0 0 0 0 -1.7061 12.8251 -4.4347 H 0 0 0 0 0 0 -4.0876 13.5693 -4.7830 H 0 0 0 0 0 0 -4.4202 13.3039 -3.0863 H 0 0 0 0 0 0 -4.2989 15.1228 -1.8454 H 0 0 0 0 0 0 -3.5689 18.3887 -0.7232 H 0 0 0 0 0 0 -3.1477 15.0201 0.2892 H 0 0 0 0 0 0 -4.4937 13.7692 1.9543 H 0 0 0 0 0 0 -6.7105 14.6462 2.6760 H 0 0 0 0 0 0 -7.5761 16.7692 1.7223 H 0 0 0 0 0 0 -5.9098 18.6292 -0.7758 H 0 0 0 0 0 0 1.5329 5.1642 -9.8273 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03892732 > 37.0965 > 0.000139699 > 1 > ZINC03892732-1637 $$$$ ZINC03892733 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -0.1473 2.6168 -5.5912 C 0 0 0 0 0 0 0.4557 2.9038 -4.3540 C 0 0 0 0 0 0 -0.2951 2.7992 -3.1693 C 0 0 0 0 0 0 -1.6481 2.4090 -3.2096 C 0 0 0 0 0 0 -2.2686 2.1157 -4.4582 C 0 0 0 0 0 0 -1.4994 2.2259 -5.6396 C 0 0 0 0 0 0 -3.6793 1.6981 -4.6088 C 0 0 0 0 0 0 -4.4808 1.5642 -3.6128 N 0 0 0 0 0 0 -5.7514 1.1754 -3.8699 N 0 0 0 0 0 0 -6.6833 1.0192 -2.9179 C 0 0 0 0 0 0 -6.4643 1.2156 -1.7240 O 0 0 0 0 0 0 -8.0712 0.5671 -3.3753 C 0 0 0 0 0 0 -9.1857 1.4932 -2.8566 C 0 0 0 0 0 0 -10.5883 1.0161 -3.2626 C 0 0 0 0 0 0 -11.6916 1.9727 -2.7858 C 0 0 0 0 0 0 -13.1032 1.4694 -3.1340 C 0 0 0 0 0 0 -14.1876 2.4555 -2.6981 C 0 0 0 0 0 0 -14.1821 3.6029 -3.1391 O 0 0 0 0 0 0 -15.1066 1.9961 -1.8365 N 0 0 0 0 0 0 -16.1410 2.7354 -1.3580 N 0 0 0 0 0 0 -16.9347 2.2309 -0.4765 C 0 0 0 0 0 0 -16.7781 0.9134 0.1719 C 0 0 0 0 0 0 -15.5768 0.6047 0.8518 C 0 0 0 0 0 0 -15.4144 -0.6380 1.4936 C 0 0 0 0 0 0 -16.4576 -1.5816 1.4674 C 0 0 0 0 0 0 -17.6604 -1.2805 0.8012 C 0 0 0 0 0 0 -17.8276 -0.0406 0.1540 C 0 0 0 0 0 0 -19.0100 0.1919 -0.4929 O 0 0 0 0 0 0 -2.3125 2.3300 -2.0181 O 0 0 0 0 0 0 0.4275 2.6968 -6.5029 H 0 0 0 0 0 0 1.4926 3.2043 -4.3101 H 0 0 0 0 0 0 0.1682 3.0200 -2.2184 H 0 0 0 0 0 0 -1.9420 2.0105 -6.6013 H 0 0 0 0 0 0 -4.0372 1.4994 -5.6203 H 0 0 0 0 0 0 -5.9843 1.0084 -4.8365 H 0 0 0 0 0 0 -8.1100 0.5111 -4.4634 H 0 0 0 0 0 0 -8.2274 -0.4455 -3.0024 H 0 0 0 0 0 0 -9.1287 1.5614 -1.7684 H 0 0 0 0 0 0 -9.0192 2.5043 -3.2317 H 0 0 0 0 0 0 -10.6419 0.9167 -4.3477 H 0 0 0 0 0 0 -10.7635 0.0211 -2.8509 H 0 0 0 0 0 0 -11.6141 2.1122 -1.7063 H 0 0 0 0 0 0 -11.5343 2.9575 -3.2302 H 0 0 0 0 0 0 -13.1937 1.3350 -4.2123 H 0 0 0 0 0 0 -13.2762 0.4928 -2.6809 H 0 0 0 0 0 0 -15.0517 1.0464 -1.5008 H 0 0 0 0 0 0 -17.8038 2.8207 -0.1829 H 0 0 0 0 0 0 -14.7773 1.3317 0.8957 H 0 0 0 0 0 0 -14.4941 -0.8635 2.0141 H 0 0 0 0 0 0 -16.3398 -2.5351 1.9622 H 0 0 0 0 0 0 -18.4607 -2.0066 0.7841 H 0 0 0 0 0 0 -19.0243 0.9835 -1.0102 H 0 0 0 0 0 0 -3.2215 2.0675 -2.1342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03892733 > 30.22 > 0.000136832 > 1 > ZINC03892733-1638 $$$$ ZINC03892734 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -15.4154 -0.6771 1.4722 C 0 0 0 0 0 0 -16.4633 -1.6150 1.4319 C 0 0 0 0 0 0 -17.6660 -1.2965 0.7737 C 0 0 0 0 0 0 -17.8285 -0.0447 0.1485 C 0 0 0 0 0 0 -16.7743 0.9038 0.1808 C 0 0 0 0 0 0 -15.5731 0.5774 0.8525 C 0 0 0 0 0 0 -16.9257 2.2331 -0.4443 C 0 0 0 0 0 0 -16.1315 2.7488 -1.3188 N 0 0 0 0 0 0 -15.1019 2.0128 -1.8124 N 0 0 0 0 0 0 -14.1825 2.4824 -2.6680 C 0 0 0 0 0 0 -14.1723 3.6372 -3.0891 O 0 0 0 0 0 0 -13.1040 1.4986 -3.1234 C 0 0 0 0 0 0 -11.6891 1.9888 -2.7698 C 0 0 0 0 0 0 -10.5917 1.0352 -3.2657 C 0 0 0 0 0 0 -9.1858 1.4983 -2.8547 C 0 0 0 0 0 0 -8.0772 0.5758 -3.3919 C 0 0 0 0 0 0 -6.6859 1.0131 -2.9300 C 0 0 0 0 0 0 -6.4633 1.1878 -1.7334 O 0 0 0 0 0 0 -5.7555 1.1813 -3.8815 N 0 0 0 0 0 0 -4.4824 1.5595 -3.6207 N 0 0 0 0 0 0 -3.6827 1.7067 -4.6161 C 0 0 0 0 0 0 -2.2695 2.1149 -4.4616 C 0 0 0 0 0 0 -1.5025 2.2419 -5.6428 C 0 0 0 0 0 0 -0.1485 2.6253 -5.5908 C 0 0 0 0 0 0 0.4588 2.8879 -4.3503 C 0 0 0 0 0 0 -0.2898 2.7664 -3.1658 C 0 0 0 0 0 0 -1.6447 2.3835 -3.2096 C 0 0 0 0 0 0 -2.3068 2.2871 -2.0180 O 0 0 0 0 0 0 -19.0111 0.2048 -0.4917 O 0 0 0 0 0 0 -14.4950 -0.9161 1.9866 H 0 0 0 0 0 0 -16.3491 -2.5776 1.9097 H 0 0 0 0 0 0 -18.4699 -2.0183 0.7457 H 0 0 0 0 0 0 -14.7699 1.2995 0.9073 H 0 0 0 0 0 0 -17.7912 2.8220 -0.1386 H 0 0 0 0 0 0 -15.0510 1.0571 -1.4932 H 0 0 0 0 0 0 -13.1976 1.3833 -4.2036 H 0 0 0 0 0 0 -13.2809 0.5153 -2.6868 H 0 0 0 0 0 0 -11.6085 2.1093 -1.6883 H 0 0 0 0 0 0 -11.5280 2.9804 -3.1975 H 0 0 0 0 0 0 -10.6482 0.9548 -4.3522 H 0 0 0 0 0 0 -10.7709 0.0341 -2.8708 H 0 0 0 0 0 0 -9.1260 1.5474 -1.7656 H 0 0 0 0 0 0 -9.0152 2.5149 -3.2127 H 0 0 0 0 0 0 -8.1186 0.5388 -4.4808 H 0 0 0 0 0 0 -8.2375 -0.4424 -3.0362 H 0 0 0 0 0 0 -5.9914 1.0322 -4.8502 H 0 0 0 0 0 0 -4.0438 1.5274 -5.6300 H 0 0 0 0 0 0 -1.9484 2.0453 -6.6070 H 0 0 0 0 0 0 0.4246 2.7183 -6.5024 H 0 0 0 0 0 0 1.4973 3.1827 -4.3036 H 0 0 0 0 0 0 0.1768 2.9685 -2.2123 H 0 0 0 0 0 0 -3.2173 2.0310 -2.1365 H 0 0 0 0 0 0 -19.0226 1.0054 -0.9950 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03892734 > 30.2203 > 7.11929e-05 > 1 > ZINC03892734-1639 $$$$ ZINC03892735 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.6386 14.4512 3.9069 C 0 0 0 0 0 0 7.7037 14.5121 2.9914 C 0 0 0 0 0 0 7.8414 13.5123 2.0117 C 0 0 0 0 0 0 6.9212 12.4483 1.9383 C 0 0 0 0 0 0 5.8376 12.3779 2.8607 C 0 0 0 0 0 0 5.7142 13.3910 3.8395 C 0 0 0 0 0 0 4.8177 11.3067 2.8679 C 0 0 0 0 0 0 4.8171 10.3311 2.0309 N 0 0 0 0 0 0 3.8284 9.4115 2.1361 N 0 0 0 0 0 0 3.7346 8.3204 1.3619 C 0 0 0 0 0 0 4.5698 8.0095 0.5142 O 0 0 0 0 0 0 2.5511 7.4422 1.6451 C 0 0 0 0 0 0 1.2762 7.9985 1.8997 C 0 0 0 0 0 0 0.1735 7.1599 2.1525 C 0 0 0 0 0 0 0.3330 5.7609 2.1404 C 0 0 0 0 0 0 1.5962 5.1896 1.8613 C 0 0 0 0 0 0 2.6989 6.0382 1.6212 C 0 0 0 0 0 0 1.7861 3.7003 1.8527 C 0 0 0 0 0 0 2.8180 3.1899 2.2856 O 0 0 0 0 0 0 0.7862 3.0138 1.2821 N 0 0 0 0 0 0 0.7315 1.6612 1.1803 N 0 0 0 0 0 0 -0.2152 1.1056 0.5009 C 0 0 0 0 0 0 -1.2096 1.7960 -0.3530 C 0 0 0 0 0 0 -0.8023 2.8051 -1.2584 C 0 0 0 0 0 0 -1.7407 3.4575 -2.0801 C 0 0 0 0 0 0 -3.0988 3.0981 -2.0151 C 0 0 0 0 0 0 -3.5150 2.0813 -1.1357 C 0 0 0 0 0 0 -2.5785 1.4250 -0.3100 C 0 0 0 0 0 0 -3.0194 0.4397 0.5295 O 0 0 0 0 0 0 7.1210 11.5146 0.9609 O 0 0 0 0 0 0 6.5311 15.2178 4.6611 H 0 0 0 0 0 0 8.4166 15.3227 3.0380 H 0 0 0 0 0 0 8.6607 13.5585 1.3086 H 0 0 0 0 0 0 4.9039 13.3646 4.5535 H 0 0 0 0 0 0 4.0373 11.3655 3.6285 H 0 0 0 0 0 0 3.1397 9.5583 2.8569 H 0 0 0 0 0 0 1.1323 9.0694 1.8918 H 0 0 0 0 0 0 -0.7969 7.5900 2.3561 H 0 0 0 0 0 0 -0.5187 5.1315 2.3562 H 0 0 0 0 0 0 3.6705 5.6060 1.4164 H 0 0 0 0 0 0 0.0061 3.5184 0.8921 H 0 0 0 0 0 0 -0.3033 0.0202 0.5615 H 0 0 0 0 0 0 0.2421 3.0726 -1.3400 H 0 0 0 0 0 0 -1.4156 4.2264 -2.7672 H 0 0 0 0 0 0 -3.8202 3.5951 -2.6480 H 0 0 0 0 0 0 -4.5603 1.8108 -1.1055 H 0 0 0 0 0 0 -3.9454 0.2625 0.4679 H 0 0 0 0 0 0 6.4687 10.8210 0.9919 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03892735 > 50.2094 > 7.43474e-05 > 1 > ZINC03892735-1640 $$$$ ZINC03892736 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7399 3.4605 -2.0795 C 0 0 0 0 0 0 -3.0980 3.1009 -2.0152 C 0 0 0 0 0 0 -3.5144 2.0829 -1.1372 C 0 0 0 0 0 0 -2.5780 1.4257 -0.3121 C 0 0 0 0 0 0 -1.2091 1.7969 -0.3543 C 0 0 0 0 0 0 -0.8017 2.8071 -1.2583 C 0 0 0 0 0 0 -0.2149 1.1056 0.4991 C 0 0 0 0 0 0 0.7314 1.6606 1.1796 N 0 0 0 0 0 0 0.7859 3.0130 1.2830 N 0 0 0 0 0 0 1.7855 3.6989 1.8548 C 0 0 0 0 0 0 2.8186 3.1889 2.2852 O 0 0 0 0 0 0 1.5959 5.1882 1.8638 C 0 0 0 0 0 0 0.3328 5.7596 2.1432 C 0 0 0 0 0 0 0.1734 7.1587 2.1559 C 0 0 0 0 0 0 1.2762 7.9973 1.9031 C 0 0 0 0 0 0 2.5509 7.4408 1.6482 C 0 0 0 0 0 0 2.6987 6.0368 1.6238 C 0 0 0 0 0 0 3.7346 8.3189 1.3650 C 0 0 0 0 0 0 4.5689 8.0093 0.5160 O 0 0 0 0 0 0 3.8283 9.4102 2.1391 N 0 0 0 0 0 0 4.8167 10.3301 2.0334 N 0 0 0 0 0 0 4.8173 11.3058 2.8703 C 0 0 0 0 0 0 5.8369 12.3772 2.8626 C 0 0 0 0 0 0 5.7137 13.3903 3.8415 C 0 0 0 0 0 0 6.6378 14.4508 3.9084 C 0 0 0 0 0 0 7.7024 14.5120 2.9923 C 0 0 0 0 0 0 7.8399 13.5124 2.0125 C 0 0 0 0 0 0 6.9199 12.4481 1.9396 C 0 0 0 0 0 0 7.1195 11.5145 0.9620 O 0 0 0 0 0 0 -3.0191 0.4394 0.5262 O 0 0 0 0 0 0 -1.4147 4.2303 -2.7655 H 0 0 0 0 0 0 -3.8193 3.5986 -2.6476 H 0 0 0 0 0 0 -4.5596 1.8123 -1.1076 H 0 0 0 0 0 0 0.2428 3.0750 -1.3392 H 0 0 0 0 0 0 -0.3029 0.0202 0.5585 H 0 0 0 0 0 0 0.0057 3.5179 0.8936 H 0 0 0 0 0 0 -0.5190 5.1302 2.3590 H 0 0 0 0 0 0 -0.7969 7.5888 2.3597 H 0 0 0 0 0 0 1.1324 9.0682 1.8955 H 0 0 0 0 0 0 3.6701 5.6047 1.4187 H 0 0 0 0 0 0 3.1400 9.5568 2.8602 H 0 0 0 0 0 0 4.0373 11.3643 3.6312 H 0 0 0 0 0 0 4.9038 13.3636 4.5560 H 0 0 0 0 0 0 6.5306 15.2174 4.6627 H 0 0 0 0 0 0 8.4151 15.3229 3.0385 H 0 0 0 0 0 0 8.6587 13.5589 1.3089 H 0 0 0 0 0 0 6.4673 10.8207 0.9933 H 0 0 0 0 0 0 -3.9450 0.2622 0.4642 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03892736 > 50.2072 > 9.70636e-05 > 1 > ZINC03892736-1641 $$$$ ZINC03892815 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 6.9705 15.3369 2.8087 C 0 0 0 0 0 0 6.7023 13.9850 2.5162 C 0 0 0 0 0 0 7.7190 13.0099 2.6455 C 0 0 0 0 0 0 9.0042 13.4102 3.0712 C 0 0 0 0 0 0 9.2722 14.7610 3.3634 C 0 0 0 0 0 0 8.2552 15.7267 3.2325 C 0 0 0 0 0 0 10.5214 15.1231 3.7727 O 0 0 0 0 0 0 7.4717 11.5907 2.3482 C 0 0 0 0 0 0 6.3243 11.1645 1.9562 N 0 0 0 0 0 0 6.2026 9.8383 1.7094 N 0 0 0 0 0 0 5.0668 9.2546 1.2988 C 0 0 0 0 0 0 4.0201 9.8714 1.1026 O 0 0 0 0 0 0 5.1278 7.7412 1.0725 C 0 0 0 0 0 0 3.7582 7.0521 1.2167 C 0 0 0 0 0 0 3.8411 5.5290 1.0277 C 0 0 0 0 0 0 2.4721 4.8401 1.1768 C 0 0 0 0 0 0 2.5258 3.3317 0.9184 C 0 0 0 0 0 0 3.5746 2.7089 1.0785 O 0 0 0 0 0 0 1.3816 2.7626 0.5127 N 0 0 0 0 0 0 1.2351 1.4380 0.2525 N 0 0 0 0 0 0 0.1171 0.9923 -0.2107 C 0 0 0 0 0 0 -1.0344 1.8088 -0.6386 C 0 0 0 0 0 0 -0.8775 2.9234 -1.4951 C 0 0 0 0 0 0 -1.9983 3.6781 -1.8934 C 0 0 0 0 0 0 -3.2848 3.3199 -1.4469 C 0 0 0 0 0 0 -3.4493 2.2009 -0.6071 C 0 0 0 0 0 0 -2.3288 1.4469 -0.2097 C 0 0 0 0 0 0 -4.6894 1.8382 -0.1728 O 0 0 0 0 0 0 6.1872 16.0739 2.7069 H 0 0 0 0 0 0 5.7102 13.7009 2.1918 H 0 0 0 0 0 0 9.7963 12.6831 3.1772 H 0 0 0 0 0 0 8.4465 16.7666 3.4533 H 0 0 0 0 0 0 10.6138 16.0470 3.9482 H 0 0 0 0 0 0 8.3033 10.8949 2.4713 H 0 0 0 0 0 0 7.0301 9.2809 1.8525 H 0 0 0 0 0 0 5.8309 7.3021 1.7810 H 0 0 0 0 0 0 5.5291 7.5642 0.0744 H 0 0 0 0 0 0 3.0627 7.4712 0.4874 H 0 0 0 0 0 0 3.3410 7.2775 2.1996 H 0 0 0 0 0 0 4.5386 5.1086 1.7545 H 0 0 0 0 0 0 4.2554 5.3041 0.0434 H 0 0 0 0 0 0 1.7604 5.2938 0.4864 H 0 0 0 0 0 0 2.0840 4.9983 2.1833 H 0 0 0 0 0 0 0.5513 3.3239 0.3988 H 0 0 0 0 0 0 0.0037 -0.0896 -0.2890 H 0 0 0 0 0 0 0.1030 3.1935 -1.8632 H 0 0 0 0 0 0 -1.8721 4.5279 -2.5488 H 0 0 0 0 0 0 -4.1366 3.9057 -1.7610 H 0 0 0 0 0 0 -2.4687 0.5909 0.4355 H 0 0 0 0 0 0 -5.3884 2.3895 -0.4896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03892815 > 13.9698 > 0.000129159 > 1 > ZINC03892815-1642 $$$$ ZINC03892816 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.9985 3.6781 -1.8931 C 0 0 0 0 0 0 -0.8776 2.9235 -1.4949 C 0 0 0 0 0 0 -1.0344 1.8088 -0.6385 C 0 0 0 0 0 0 -2.3288 1.4467 -0.2097 C 0 0 0 0 0 0 -3.4494 2.2007 -0.6071 C 0 0 0 0 0 0 -3.2849 3.3198 -1.4467 C 0 0 0 0 0 0 -4.6895 1.8378 -0.1728 O 0 0 0 0 0 0 0.1170 0.9923 -0.2107 C 0 0 0 0 0 0 1.2350 1.4380 0.2526 N 0 0 0 0 0 0 1.3815 2.7625 0.5129 N 0 0 0 0 0 0 2.5257 3.3316 0.9186 C 0 0 0 0 0 0 3.5746 2.7089 1.0786 O 0 0 0 0 0 0 2.4719 4.8400 1.1771 C 0 0 0 0 0 0 3.8409 5.5289 1.0280 C 0 0 0 0 0 0 3.7580 7.0520 1.2171 C 0 0 0 0 0 0 5.1276 7.7412 1.0728 C 0 0 0 0 0 0 5.0665 9.2546 1.2991 C 0 0 0 0 0 0 4.0197 9.8714 1.1032 O 0 0 0 0 0 0 6.2023 9.8383 1.7098 N 0 0 0 0 0 0 6.3239 11.1645 1.9568 N 0 0 0 0 0 0 7.4713 11.5907 2.3488 C 0 0 0 0 0 0 7.7185 13.0099 2.6463 C 0 0 0 0 0 0 6.7018 13.9850 2.5171 C 0 0 0 0 0 0 6.9699 15.3368 2.8096 C 0 0 0 0 0 0 8.2546 15.7266 3.2335 C 0 0 0 0 0 0 9.2717 14.7610 3.3643 C 0 0 0 0 0 0 9.0037 13.4102 3.0720 C 0 0 0 0 0 0 10.5208 15.1231 3.7737 O 0 0 0 0 0 0 -1.8723 4.5281 -2.5484 H 0 0 0 0 0 0 0.1029 3.1937 -1.8629 H 0 0 0 0 0 0 -2.4686 0.5906 0.4354 H 0 0 0 0 0 0 -4.1367 3.9056 -1.7607 H 0 0 0 0 0 0 -5.3885 2.3891 -0.4896 H 0 0 0 0 0 0 0.0037 -0.0897 -0.2891 H 0 0 0 0 0 0 0.5512 3.3238 0.3991 H 0 0 0 0 0 0 1.7602 5.2938 0.4868 H 0 0 0 0 0 0 2.0839 4.9981 2.1837 H 0 0 0 0 0 0 4.5385 5.1086 1.7547 H 0 0 0 0 0 0 4.2552 5.3042 0.0437 H 0 0 0 0 0 0 3.0624 7.4712 0.4879 H 0 0 0 0 0 0 3.3408 7.2774 2.2000 H 0 0 0 0 0 0 5.8307 7.3022 1.7813 H 0 0 0 0 0 0 5.5288 7.5643 0.0747 H 0 0 0 0 0 0 7.0298 9.2810 1.8529 H 0 0 0 0 0 0 8.3030 10.8949 2.4719 H 0 0 0 0 0 0 5.7097 13.7009 2.1925 H 0 0 0 0 0 0 6.1867 16.0739 2.7079 H 0 0 0 0 0 0 8.4459 16.7665 3.4544 H 0 0 0 0 0 0 9.7959 12.6832 3.1780 H 0 0 0 0 0 0 10.6132 16.0470 3.9492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03892816 > 13.9698 > 0.000103116 > 1 > ZINC03892816-1643 $$$$ ZINC03892861 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0629 -3.1381 -0.9025 C 0 0 0 0 0 0 -0.1672 -1.7361 -0.8137 C 0 0 0 0 0 0 -0.3062 -1.1170 0.4435 C 0 0 0 0 0 0 -0.3373 -1.8993 1.6208 C 0 0 0 0 0 0 -0.2459 -3.3072 1.5256 C 0 0 0 0 0 0 -0.1105 -3.9227 0.2661 C 0 0 0 0 0 0 -0.4220 -1.2685 2.9009 N 0 0 0 0 0 0 0.7376 -0.7918 3.4374 C 0 0 0 0 0 0 1.8329 -0.8390 2.8680 O 0 0 0 0 0 0 0.6420 -0.1798 4.8042 C 0 0 0 0 0 0 1.7784 0.3409 5.4614 C 0 0 0 0 0 0 1.6527 0.9038 6.7464 C 0 0 0 0 0 0 0.3928 0.9457 7.3739 C 0 0 0 0 0 0 -0.7402 0.4265 6.7179 C 0 0 0 0 0 0 -0.6201 -0.1376 5.4316 C 0 0 0 0 0 0 -1.7577 -0.6418 4.7976 N 0 0 0 0 0 0 -1.6537 -1.1634 3.6113 C 0 0 0 0 0 0 -3.0885 -1.8189 2.6823 S 0 0 0 0 0 0 -4.4406 -1.5169 3.8697 C 0 0 0 0 0 0 -5.8242 -1.9301 3.3712 C 0 0 0 0 0 0 -6.7026 -2.2134 4.1823 O 0 0 0 0 0 0 -6.0104 -1.9513 2.0433 N 0 0 0 0 0 0 -7.1620 -2.3149 1.4219 N 0 0 0 0 0 0 -7.1748 -2.4258 0.1370 C 0 0 0 0 0 0 -5.9952 -2.2949 -0.7435 C 0 0 0 0 0 0 -4.8537 -3.0949 -0.5036 C 0 0 0 0 0 0 -3.7101 -2.9791 -1.3140 C 0 0 0 0 0 0 -3.7025 -2.0698 -2.3873 C 0 0 0 0 0 0 -4.8419 -1.2851 -2.6497 C 0 0 0 0 0 0 -5.9881 -1.3895 -1.8351 C 0 0 0 0 0 0 -7.0594 -0.5847 -2.1167 O 0 0 0 0 0 0 -2.5955 -1.9449 -3.1726 O 0 0 0 0 0 0 0.0688 -3.6136 -1.8639 H 0 0 0 0 0 0 -0.1223 -1.1280 -1.7064 H 0 0 0 0 0 0 -0.3618 -0.0390 0.5014 H 0 0 0 0 0 0 -0.2564 -3.9174 2.4177 H 0 0 0 0 0 0 -0.0217 -4.9977 0.1995 H 0 0 0 0 0 0 2.7465 0.3079 4.9808 H 0 0 0 0 0 0 2.5223 1.3020 7.2494 H 0 0 0 0 0 0 0.2945 1.3768 8.3596 H 0 0 0 0 0 0 -1.7035 0.4636 7.2066 H 0 0 0 0 0 0 -4.2284 -2.0559 4.7937 H 0 0 0 0 0 0 -4.4729 -0.4562 4.1196 H 0 0 0 0 0 0 -5.2352 -1.7213 1.4377 H 0 0 0 0 0 0 -8.1314 -2.6274 -0.3465 H 0 0 0 0 0 0 -4.8511 -3.8065 0.3103 H 0 0 0 0 0 0 -2.8479 -3.5944 -1.1022 H 0 0 0 0 0 0 -4.8332 -0.5898 -3.4768 H 0 0 0 0 0 0 -7.7530 -0.6052 -1.4743 H 0 0 0 0 0 0 -1.8674 -2.4748 -2.8868 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03892861 > 47.9279 > 0.00011024 > 1 > ZINC03892861-1644 $$$$ ZINC03892869 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.7001 -4.8081 0.5148 C 0 0 0 0 0 0 -3.0655 -3.7893 1.5739 C 0 0 0 0 0 0 -3.8250 -4.1805 2.6952 C 0 0 0 0 0 0 -4.1877 -3.2315 3.6689 C 0 0 0 0 0 0 -3.7823 -1.8880 3.5311 C 0 0 0 0 0 0 -3.0170 -1.4959 2.4134 C 0 0 0 0 0 0 -2.6621 -2.4450 1.4354 C 0 0 0 0 0 0 -4.1452 -0.9343 4.5036 N 0 0 0 0 0 0 -3.4656 -0.6039 5.6162 C 0 0 0 0 0 0 -4.0830 0.3952 6.2630 N 0 0 0 0 0 0 -5.2161 0.7101 5.5219 N 0 0 0 0 0 0 -5.2005 -0.1097 4.4700 C 0 0 0 0 0 0 -6.3999 -0.0749 3.1808 S 0 0 0 0 0 0 -7.7510 -0.8217 4.1355 C 0 0 0 0 0 0 -7.5548 -2.3255 4.2821 C 0 0 0 0 0 0 -7.2828 -2.8116 5.3777 O 0 0 0 0 0 0 -7.6363 -3.0350 3.1480 N 0 0 0 0 0 0 -7.4429 -4.3741 3.0574 N 0 0 0 0 0 0 -7.3245 -4.9302 1.8978 C 0 0 0 0 0 0 -7.2060 -4.2458 0.5870 C 0 0 0 0 0 0 -6.3893 -3.0990 0.4344 C 0 0 0 0 0 0 -6.2624 -2.4616 -0.8134 C 0 0 0 0 0 0 -6.9453 -2.9703 -1.9322 C 0 0 0 0 0 0 -7.7451 -4.1208 -1.8024 C 0 0 0 0 0 0 -7.8733 -4.7638 -0.5535 C 0 0 0 0 0 0 -8.6539 -5.8836 -0.4701 O 0 0 0 0 0 0 -2.2063 -1.1860 6.0690 C 0 0 0 0 0 0 -2.0510 -2.5753 6.2343 C 0 0 0 0 0 0 -0.8076 -3.0655 6.6614 C 0 0 0 0 0 0 0.2466 -2.2699 6.9218 N 0 0 0 0 0 0 0.0916 -0.9406 6.7766 C 0 0 0 0 0 0 -1.1088 -0.3523 6.3514 C 0 0 0 0 0 0 -3.4993 -4.8847 -0.2231 H 0 0 0 0 0 0 -1.7813 -4.5263 -0.0003 H 0 0 0 0 0 0 -2.5474 -5.7922 0.9591 H 0 0 0 0 0 0 -4.1481 -5.2056 2.8089 H 0 0 0 0 0 0 -4.7860 -3.5409 4.5156 H 0 0 0 0 0 0 -2.7040 -0.4677 2.3000 H 0 0 0 0 0 0 -2.0802 -2.1359 0.5789 H 0 0 0 0 0 0 -7.8162 -0.3566 5.1203 H 0 0 0 0 0 0 -8.6979 -0.6310 3.6313 H 0 0 0 0 0 0 -7.8000 -2.5568 2.2739 H 0 0 0 0 0 0 -7.3135 -6.0204 1.8705 H 0 0 0 0 0 0 -5.8316 -2.7080 1.2731 H 0 0 0 0 0 0 -5.6336 -1.5876 -0.9107 H 0 0 0 0 0 0 -6.8485 -2.4835 -2.8922 H 0 0 0 0 0 0 -8.2554 -4.5041 -2.6739 H 0 0 0 0 0 0 -9.0716 -6.1266 -1.2821 H 0 0 0 0 0 0 -2.8687 -3.2555 6.0528 H 0 0 0 0 0 0 -0.6551 -4.1258 6.7990 H 0 0 0 0 0 0 0.9523 -0.3284 7.0024 H 0 0 0 0 0 0 -1.1932 0.7203 6.2514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03892869 > -18.2103 > 0.000101606 > 1 > ZINC03892869-1645 $$$$ ZINC03914609 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.9159 -3.6330 6.5040 C 0 0 0 0 0 0 -1.6100 -2.5021 7.2847 C 0 0 0 0 0 0 -1.6085 -1.2210 6.7030 C 0 0 0 0 0 0 -1.9176 -1.0691 5.3373 C 0 0 0 0 0 0 -2.2255 -2.1994 4.5559 C 0 0 0 0 0 0 -2.2180 -3.4889 5.1314 C 0 0 0 0 0 0 -2.5419 -4.7073 4.2758 C 0 0 0 0 0 0 -1.4347 -5.7745 4.2421 C 0 0 0 0 0 0 -0.3317 -5.6418 3.6065 N 0 0 0 0 0 0 -0.0647 -4.4995 2.8546 C 0 0 0 0 0 0 0.6931 -3.4504 3.4174 C 0 0 0 0 0 0 0.9673 -2.2897 2.6691 C 0 0 0 0 0 0 0.4885 -2.1868 1.3447 C 0 0 0 0 0 0 -0.2417 -3.2456 0.7603 C 0 0 0 0 0 0 -0.5126 -4.4012 1.5191 C 0 0 0 0 0 0 0.7784 -0.9633 0.5617 C 0 0 0 0 0 0 1.8330 -0.2552 0.8106 N 0 0 0 0 0 0 2.0984 0.8846 0.0853 N 0 0 0 0 0 0 1.2562 1.5197 -0.7480 C 0 0 0 0 0 0 1.5749 2.5279 -1.3681 O 0 0 0 0 0 0 -0.1526 0.9353 -0.8627 C 0 0 0 0 0 0 -0.1952 -0.5771 -0.5386 C 0 0 0 0 0 0 -1.6765 -6.9881 5.0707 C 0 0 0 0 0 0 -2.8952 -7.6965 4.9457 C 0 0 0 0 0 0 -3.1574 -8.8337 5.7334 C 0 0 0 0 0 0 -2.2001 -9.2861 6.6572 C 0 0 0 0 0 0 -0.9748 -8.6041 6.7832 C 0 0 0 0 0 0 -0.7059 -7.4695 5.9913 C 0 0 0 0 0 0 0.5081 -6.8573 6.1391 O 0 0 0 0 0 0 -2.4685 -10.3863 7.4169 O 0 0 0 0 0 0 -1.3067 -0.1353 7.4696 O 0 0 0 0 0 0 -1.9088 -4.6091 6.9679 H 0 0 0 0 0 0 -1.3736 -2.6177 8.3327 H 0 0 0 0 0 0 -1.9188 -0.0922 4.8770 H 0 0 0 0 0 0 -2.4505 -2.0712 3.5070 H 0 0 0 0 0 0 -2.7780 -4.4013 3.2567 H 0 0 0 0 0 0 -3.4656 -5.1287 4.6695 H 0 0 0 0 0 0 1.0512 -3.5230 4.4344 H 0 0 0 0 0 0 1.5361 -1.4894 3.1207 H 0 0 0 0 0 0 -0.5887 -3.1964 -0.2608 H 0 0 0 0 0 0 -1.0638 -5.2160 1.0725 H 0 0 0 0 0 0 3.0145 1.2843 0.2271 H 0 0 0 0 0 0 -0.5534 1.1287 -1.8579 H 0 0 0 0 0 0 -0.7801 1.4814 -0.1581 H 0 0 0 0 0 0 -1.2132 -0.8088 -0.2249 H 0 0 0 0 0 0 0.0031 -1.1699 -1.4319 H 0 0 0 0 0 0 -3.6439 -7.3768 4.2364 H 0 0 0 0 0 0 -4.0944 -9.3621 5.6286 H 0 0 0 0 0 0 -0.2249 -8.9455 7.4814 H 0 0 0 0 0 0 0.6909 -6.2768 5.4070 H 0 0 0 0 0 0 -1.7669 -10.6257 8.0035 H 0 0 0 0 0 0 -1.3232 0.6820 6.9969 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03914609 > 35.6963 > 7.60867e-05 > 1 > ZINC03914609-1646 $$$$ ZINC03918325 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.7760 0.9504 0.3124 C 0 0 0 0 0 0 0.5027 1.5300 0.2478 C 0 0 0 0 0 0 -0.6159 0.7249 -0.0210 C 0 0 0 0 0 0 -0.4906 -0.6770 -0.2310 C 0 0 0 0 0 0 0.8025 -1.2687 -0.1507 C 0 0 0 0 0 0 1.9225 -0.4322 0.1157 C 0 0 0 0 0 0 0.9594 -2.6716 -0.3418 C 0 0 0 0 0 0 -0.1816 -3.4821 -0.6151 C 0 0 0 0 0 0 -0.0610 -4.8879 -0.7976 C 0 0 0 0 0 0 -1.1769 -5.6916 -1.0803 C 0 0 0 0 0 0 -2.4447 -5.1059 -1.1852 C 0 0 0 0 0 0 -2.5882 -3.7213 -1.0023 C 0 0 0 0 0 0 -1.4728 -2.8884 -0.7083 C 0 0 0 0 0 0 -1.6300 -1.4850 -0.5105 C 0 0 0 0 0 0 -2.9720 -0.8506 -0.6084 C 0 0 0 0 0 0 -3.9237 -0.9720 0.2525 N 0 0 0 0 0 0 -3.7314 -1.6912 1.3524 N 0 0 0 0 0 0 -4.6791 -1.9067 2.2827 C 0 0 0 0 0 0 -4.3922 -2.5090 3.4733 N 0 0 0 0 0 0 -3.4863 -2.8310 3.7763 H 0 0 0 0 0 0 -5.5620 -2.5835 4.1839 C 0 0 0 0 0 0 -6.5575 -2.0315 3.4186 C 0 0 0 0 0 0 -6.0047 -1.6012 2.2040 N 0 3 0 0 0 0 -6.6791 -1.0521 1.2574 O 0 5 0 0 0 0 2.3138 -3.2783 -0.2379 C 0 0 0 0 0 0 3.0072 -3.7380 -1.2225 N 0 0 0 0 0 0 2.5291 -3.6621 -2.4593 N 0 0 0 0 0 0 3.1631 -4.1526 -3.5397 C 0 0 0 0 0 0 2.7184 -3.9059 -4.8062 N 0 0 0 0 0 0 1.9168 -3.3499 -5.0596 H 0 0 0 0 0 0 3.5711 -4.5449 -5.6686 C 0 0 0 0 0 0 4.5279 -5.1835 -4.9213 C 0 0 0 0 0 0 4.2734 -4.9422 -3.5638 N 0 3 0 0 0 0 4.9814 -5.4149 -2.6007 O 0 5 0 0 0 0 2.6425 1.5643 0.5140 H 0 0 0 0 0 0 0.3813 2.5927 0.4031 H 0 0 0 0 0 0 -1.5734 1.2243 -0.0546 H 0 0 0 0 0 0 2.9278 -0.8242 0.1722 H 0 0 0 0 0 0 0.8950 -5.3890 -0.7351 H 0 0 0 0 0 0 -1.0559 -6.7567 -1.2188 H 0 0 0 0 0 0 -3.3100 -5.7158 -1.4032 H 0 0 0 0 0 0 -3.5893 -3.3216 -1.0863 H 0 0 0 0 0 0 -3.1556 -0.2198 -1.4787 H 0 0 0 0 0 0 -2.8093 -2.0671 1.5015 H 0 0 0 0 0 0 -5.6045 -3.0200 5.1721 H 0 0 0 0 0 0 -7.6133 -1.8941 3.5959 H 0 0 0 0 0 0 2.7577 -3.3233 0.7571 H 0 0 0 0 0 0 1.6541 -3.1803 -2.5860 H 0 0 0 0 0 0 3.4388 -4.5025 -6.7407 H 0 0 0 0 0 0 5.3731 -5.7947 -5.1993 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 M CHG 4 23 1 24 -1 33 1 34 -1 M END > ZINC03918325 > 93.8019 > 0.000137443 > 1 > ZINC03918325-1647 $$$$ ZINC03919816 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.5344 3.3093 3.0497 C 0 0 0 0 0 0 -3.1351 2.8479 2.6955 C 0 0 0 0 0 0 -2.8749 1.4806 2.4675 C 0 0 0 0 0 0 -1.5778 1.0353 2.1435 C 0 0 0 0 0 0 -0.5341 1.9886 2.0512 C 0 0 0 0 0 0 -0.7904 3.3604 2.2501 C 0 0 0 0 0 0 -2.0899 3.7862 2.5889 C 0 0 0 0 0 0 0.2245 4.2738 2.1449 O 0 0 0 0 0 0 0.7555 4.6767 0.5883 S 0 0 0 0 0 0 1.8096 5.6922 0.7252 O 0 0 0 0 0 0 1.0337 3.4159 -0.1248 O 0 0 0 0 0 0 -0.7326 5.4298 -0.0858 C 0 0 0 0 0 0 -1.3107 4.8498 -1.2361 C 0 0 0 0 0 0 -2.4800 5.4017 -1.7953 C 0 0 0 0 0 0 -3.0719 6.5342 -1.2043 C 0 0 0 0 0 0 -2.4970 7.1126 -0.0556 C 0 0 0 0 0 0 -1.3272 6.5668 0.5118 C 0 0 0 0 0 0 -0.6868 7.3066 1.9358 Cl 0 0 0 0 0 0 -1.4092 -0.3170 1.9331 O 0 0 0 0 0 0 -0.1377 -0.7676 1.4905 C 0 0 0 0 0 0 -0.2098 -2.2806 1.2498 C 0 0 0 0 0 0 1.1021 -2.8153 0.7499 C 0 0 0 0 0 0 1.7806 -3.6607 1.4472 N 0 0 0 0 0 0 2.9168 -3.9213 0.7127 N 0 0 0 0 0 0 3.8482 -4.7734 1.1889 C 0 0 0 0 0 0 4.9571 -5.0365 0.4952 N 0 0 0 0 0 0 -5.0739 3.6050 2.1495 H 0 0 0 0 0 0 -5.0971 2.5148 3.5411 H 0 0 0 0 0 0 -4.5029 4.1638 3.7268 H 0 0 0 0 0 0 -3.6762 0.7593 2.5431 H 0 0 0 0 0 0 0.4772 1.6977 1.8136 H 0 0 0 0 0 0 -2.2839 4.8344 2.7693 H 0 0 0 0 0 0 -0.8530 3.9813 -1.6879 H 0 0 0 0 0 0 -2.9218 4.9591 -2.6776 H 0 0 0 0 0 0 -3.9680 6.9618 -1.6321 H 0 0 0 0 0 0 -2.9559 7.9810 0.3954 H 0 0 0 0 0 0 0.1381 -0.2537 0.5672 H 0 0 0 0 0 0 0.6188 -0.5471 2.2462 H 0 0 0 0 0 0 -0.5017 -2.7798 2.1751 H 0 0 0 0 0 0 -0.9931 -2.4982 0.5229 H 0 0 0 0 0 0 1.4276 -2.4337 -0.2224 H 0 0 0 0 0 0 3.0221 -3.4529 -0.1782 H 0 0 0 0 0 0 4.2973 -6.0106 2.8116 H 0 0 0 0 0 0 5.1405 -4.6091 -0.4030 H 0 0 0 0 0 0 5.6613 -5.6723 0.8432 H 0 0 0 0 0 0 3.6616 -5.3633 2.3710 N 0 3 0 0 0 0 2.8008 -5.1250 2.8541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 46 2 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03919816 > 21.9481 > 9.5217e-05 > 1 > ZINC03919816-1648 $$$$ ZINC03922206 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.6462 1.2064 -0.3336 C 0 0 0 0 0 0 -1.7721 1.7217 0.3372 C 0 0 0 0 0 0 -1.9240 3.1133 0.4944 C 0 0 0 0 0 0 -0.9522 3.9964 -0.0213 C 0 0 0 0 0 0 0.1775 3.4750 -0.6889 C 0 0 0 0 0 0 0.3293 2.0835 -0.8455 C 0 0 0 0 0 0 -1.1181 5.4957 0.1502 C 0 0 0 0 0 0 -0.8940 6.2108 -1.0947 N 0 0 0 0 0 0 -0.7891 7.5807 -1.1612 C 0 0 0 0 0 0 -0.8664 8.3652 -0.2185 O 0 0 0 0 0 0 -0.5894 7.9279 -2.4349 O 0 0 0 0 0 0 -0.4288 9.2985 -2.7554 C 0 0 0 0 0 0 -0.2921 9.4480 -4.2749 C 0 0 0 0 0 0 -0.1044 10.9168 -4.7007 C 0 0 0 0 0 0 -0.0051 11.0695 -6.2104 C 0 0 0 0 0 0 1.0861 10.8435 -6.8645 N 0 0 0 0 0 0 2.2064 10.4428 -6.1984 N 0 0 0 0 0 0 3.3863 10.1232 -6.7754 C 0 0 0 0 0 0 4.7137 9.6360 -5.9300 S 0 0 0 0 0 0 3.3689 10.2375 -8.1122 N 0 0 0 0 0 0 -1.1982 11.5039 -6.9735 C 0 0 0 0 0 0 -2.5033 11.1804 -6.5313 C 0 0 0 0 0 0 -3.6345 11.5915 -7.2636 C 0 0 0 0 0 0 -3.4767 12.3309 -8.4501 C 0 0 0 0 0 0 -2.1857 12.6573 -8.9042 C 0 0 0 0 0 0 -1.0553 12.2451 -8.1716 C 0 0 0 0 0 0 -0.5293 0.1390 -0.4526 H 0 0 0 0 0 0 -2.5194 1.0490 0.7326 H 0 0 0 0 0 0 -2.7910 3.4987 1.0115 H 0 0 0 0 0 0 0.9350 4.1411 -1.0765 H 0 0 0 0 0 0 1.1962 1.6889 -1.3556 H 0 0 0 0 0 0 -2.1179 5.7293 0.5199 H 0 0 0 0 0 0 -0.4116 5.8405 0.9077 H 0 0 0 0 0 0 -0.8166 5.7021 -1.9609 H 0 0 0 0 0 0 -1.2891 9.8658 -2.3963 H 0 0 0 0 0 0 0.4564 9.6904 -2.2521 H 0 0 0 0 0 0 0.5504 8.8452 -4.6173 H 0 0 0 0 0 0 -1.1769 9.0275 -4.7539 H 0 0 0 0 0 0 -0.9054 11.5459 -4.3104 H 0 0 0 0 0 0 0.7956 11.3060 -4.2234 H 0 0 0 0 0 0 2.1342 10.3696 -5.1927 H 0 0 0 0 0 0 2.5073 10.5316 -8.5466 H 0 0 0 0 0 0 4.2027 10.0177 -8.6337 H 0 0 0 0 0 0 -2.6565 10.6080 -5.6291 H 0 0 0 0 0 0 -4.6254 11.3370 -6.9154 H 0 0 0 0 0 0 -4.3445 12.6462 -9.0121 H 0 0 0 0 0 0 -2.0611 13.2250 -9.8151 H 0 0 0 0 0 0 -0.0729 12.5105 -8.5354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03922206 > -42.5866 > 8.65454e-05 > 1 > ZINC03922206-1649 $$$$ ZINC03922212 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.5691 4.8853 -3.3230 C 0 0 0 0 0 0 7.6763 4.5635 -2.5170 C 0 0 0 0 0 0 7.5258 3.6753 -1.4339 C 0 0 0 0 0 0 6.2681 3.0935 -1.1423 C 0 0 0 0 0 0 5.1629 3.4296 -1.9604 C 0 0 0 0 0 0 5.3122 4.3183 -3.0434 C 0 0 0 0 0 0 6.1157 2.1638 0.0011 C 0 0 0 0 0 0 6.8960 2.3190 1.0193 N 0 0 0 0 0 0 6.7877 1.4836 2.0915 N 0 0 0 0 0 0 7.5066 1.5795 3.2322 C 0 0 0 0 0 0 7.3372 0.5504 4.5074 S 0 0 0 0 0 0 8.3736 2.6036 3.2261 N 0 0 0 0 0 0 5.0640 1.0676 -0.0683 C 0 0 0 0 0 0 3.7842 1.4390 0.7049 C 0 0 0 0 0 0 2.7046 0.3568 0.5907 C 0 0 0 0 0 0 1.5618 0.7585 1.3258 O 0 0 0 0 0 0 0.4585 0.0049 1.2740 C 0 0 0 0 0 0 0.3531 -1.0232 0.6078 O 0 0 0 0 0 0 -0.4951 0.5991 2.0797 N 0 0 0 0 0 0 -1.8460 0.2052 2.2945 C 0 0 0 0 0 0 -2.2684 -1.1338 2.1103 C 0 0 0 0 0 0 -3.6024 -1.5062 2.3539 C 0 0 0 0 0 0 -4.5327 -0.5493 2.7936 C 0 0 0 0 0 0 -4.1300 0.7854 2.9941 C 0 0 0 0 0 0 -2.7848 1.1722 2.7478 C 0 0 0 0 0 0 -2.4182 2.5250 2.9575 C 0 0 0 0 0 0 -3.3654 3.4664 3.4051 C 0 0 0 0 0 0 -4.6930 3.0710 3.6481 C 0 0 0 0 0 0 -5.0743 1.7328 3.4418 C 0 0 0 0 0 0 6.6837 5.5672 -4.1538 H 0 0 0 0 0 0 8.6430 4.9972 -2.7291 H 0 0 0 0 0 0 8.3903 3.4377 -0.8305 H 0 0 0 0 0 0 4.1846 3.0167 -1.7671 H 0 0 0 0 0 0 4.4601 4.5670 -3.6597 H 0 0 0 0 0 0 6.1028 0.7433 2.0225 H 0 0 0 0 0 0 8.4016 3.1895 2.4054 H 0 0 0 0 0 0 8.9541 2.7588 4.0350 H 0 0 0 0 0 0 5.4613 0.1380 0.3408 H 0 0 0 0 0 0 4.8405 0.8259 -1.1081 H 0 0 0 0 0 0 3.3812 2.3820 0.3341 H 0 0 0 0 0 0 4.0142 1.6034 1.7586 H 0 0 0 0 0 0 3.0727 -0.5940 0.9792 H 0 0 0 0 0 0 2.4372 0.2024 -0.4561 H 0 0 0 0 0 0 -0.1979 1.4661 2.4937 H 0 0 0 0 0 0 -1.5798 -1.9012 1.7906 H 0 0 0 0 0 0 -3.9092 -2.5313 2.2067 H 0 0 0 0 0 0 -5.5545 -0.8466 2.9797 H 0 0 0 0 0 0 -1.4115 2.8663 2.7754 H 0 0 0 0 0 0 -3.0725 4.4946 3.5607 H 0 0 0 0 0 0 -5.4194 3.7935 3.9911 H 0 0 0 0 0 0 -6.0963 1.4370 3.6294 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03922212 > -25.5342 > 9.17085e-05 > 1 > ZINC03922212-1650 $$$$ ZINC03922228 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -12.0070 6.6889 0.8566 C 0 0 0 0 0 0 -11.2416 6.7396 -0.4738 C 0 0 0 0 0 0 -11.9179 7.6791 -1.4811 C 0 0 0 0 0 0 -9.8669 7.1711 -0.2486 N 0 0 0 0 0 0 -8.8162 6.3056 -0.0199 C 0 0 0 0 0 0 -8.8713 5.0790 0.0340 O 0 0 0 0 0 0 -7.7080 7.0251 0.1371 O 0 0 0 0 0 0 -6.4831 6.3478 0.3898 C 0 0 0 0 0 0 -5.3138 7.2943 0.5146 C 0 0 0 0 0 0 -5.4933 8.5706 0.4118 N 0 0 0 0 0 0 -4.4197 9.4124 0.4937 N 0 0 0 0 0 0 -4.4800 10.7612 0.4288 C 0 0 0 0 0 0 -3.1611 11.7419 0.5408 S 0 0 0 0 0 0 -5.7279 11.2261 0.2645 N 0 0 0 0 0 0 -3.9905 6.6970 0.7743 C 0 0 0 0 0 0 -3.3555 5.9225 -0.2203 C 0 0 0 0 0 0 -2.0865 5.3605 0.0217 C 0 0 0 0 0 0 -1.4418 5.5675 1.2565 C 0 0 0 0 0 0 -2.0823 6.3267 2.2590 C 0 0 0 0 0 0 -3.3504 6.8900 2.0187 C 0 0 0 0 0 0 -0.2061 5.0120 1.4669 O 0 0 0 0 0 0 0.8113 5.8462 1.8553 C 0 0 0 0 0 0 1.1715 6.9697 1.0793 C 0 0 0 0 0 0 2.2191 7.8130 1.4984 C 0 0 0 0 0 0 2.9153 7.5324 2.6903 C 0 0 0 0 0 0 2.5649 6.4069 3.4613 C 0 0 0 0 0 0 1.5160 5.5648 3.0424 C 0 0 0 0 0 0 -13.0334 6.3533 0.7051 H 0 0 0 0 0 0 -11.5385 5.9926 1.5534 H 0 0 0 0 0 0 -12.0451 7.6671 1.3370 H 0 0 0 0 0 0 -11.2346 5.7356 -0.9052 H 0 0 0 0 0 0 -11.3804 7.6927 -2.4301 H 0 0 0 0 0 0 -12.9381 7.3557 -1.6913 H 0 0 0 0 0 0 -11.9670 8.7027 -1.1083 H 0 0 0 0 0 0 -9.6344 8.1511 -0.2602 H 0 0 0 0 0 0 -6.2935 5.6401 -0.4185 H 0 0 0 0 0 0 -6.5785 5.7660 1.3078 H 0 0 0 0 0 0 -3.5113 8.9806 0.6154 H 0 0 0 0 0 0 -6.4764 10.5523 0.2048 H 0 0 0 0 0 0 -5.8753 12.2213 0.2040 H 0 0 0 0 0 0 -3.8318 5.7630 -1.1774 H 0 0 0 0 0 0 -1.5995 4.7722 -0.7427 H 0 0 0 0 0 0 -1.5956 6.4817 3.2115 H 0 0 0 0 0 0 -3.8277 7.4756 2.7925 H 0 0 0 0 0 0 0.6418 7.1874 0.1635 H 0 0 0 0 0 0 2.4881 8.6748 0.9048 H 0 0 0 0 0 0 3.7192 8.1794 3.0114 H 0 0 0 0 0 0 3.1008 6.1886 4.3737 H 0 0 0 0 0 0 1.2480 4.7009 3.6328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03922228 > -30.5031 > 0.000111017 > 1 > ZINC03922228-1651 $$$$ ZINC03922670 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.6160 11.4538 0.1068 C 0 0 0 0 0 0 -1.9383 11.6311 0.6825 N 0 0 0 0 0 0 -2.6265 12.8312 0.8347 C 0 0 0 0 0 0 -2.3255 14.1699 0.5270 C 0 0 0 0 0 0 -3.2676 15.1852 0.8121 C 0 0 0 0 0 0 -4.5056 14.8279 1.4060 C 0 0 0 0 0 0 -4.8014 13.4805 1.7116 C 0 0 0 0 0 0 -3.8667 12.4640 1.4315 C 0 0 0 0 0 0 -3.9395 11.1000 1.6376 N 0 0 0 0 0 0 -2.7604 10.6793 1.1858 C 0 0 0 0 0 0 -2.3981 9.2316 1.1992 C 0 0 0 0 0 0 -2.9974 8.4902 0.0016 C 0 0 0 0 0 0 -2.7017 7.0308 0.0459 C 0 0 0 0 0 0 -3.6044 6.1459 0.5082 N 0 0 0 0 0 0 -4.5267 6.3940 0.8368 H 0 0 0 0 0 0 -3.0232 4.8941 0.4313 C 0 0 0 0 0 0 -3.4435 3.5899 0.7472 C 0 0 0 0 0 0 -2.5547 2.5154 0.5314 C 0 0 0 0 0 0 -1.2640 2.7580 0.0059 C 0 0 0 0 0 0 -0.8524 4.0710 -0.3044 C 0 0 0 0 0 0 -1.7259 5.1566 -0.0975 C 0 0 0 0 0 0 -1.5357 6.5043 -0.3273 N 0 0 0 0 0 0 -0.3397 1.6578 -0.2206 C 0 0 0 0 0 0 -0.7672 0.5476 -0.8295 N 0 0 0 0 0 0 -2.9255 16.6007 0.4775 C 0 0 0 0 0 0 -1.8582 16.9310 -0.0419 O 0 0 0 0 0 0 -3.8985 17.4686 0.8005 O 0 0 0 0 0 0 -3.7088 18.8482 0.5403 C 0 0 0 0 0 0 -0.6332 10.6531 -0.6331 H 0 0 0 0 0 0 -0.2888 12.3695 -0.3859 H 0 0 0 0 0 0 0.0976 11.2050 0.8928 H 0 0 0 0 0 0 -1.3785 14.4265 0.0760 H 0 0 0 0 0 0 -5.2414 15.5877 1.6333 H 0 0 0 0 0 0 -5.7443 13.2154 2.1639 H 0 0 0 0 0 0 -2.7699 8.7960 2.1270 H 0 0 0 0 0 0 -1.3150 9.1116 1.2205 H 0 0 0 0 0 0 -2.6027 8.9025 -0.9279 H 0 0 0 0 0 0 -4.0775 8.6411 -0.0275 H 0 0 0 0 0 0 -4.4306 3.4196 1.1549 H 0 0 0 0 0 0 -2.8649 1.5121 0.7920 H 0 0 0 0 0 0 0.1155 4.2805 -0.7318 H 0 0 0 0 0 0 1.6473 1.0847 0.0458 H 0 0 0 0 0 0 -0.1935 -0.2607 -1.0171 H 0 0 0 0 0 0 -1.7226 0.5452 -1.1682 H 0 0 0 0 0 0 -2.8423 19.2301 1.0818 H 0 0 0 0 0 0 -3.5588 19.0256 -0.5255 H 0 0 0 0 0 0 -4.5857 19.4111 0.8596 H 0 0 0 0 0 0 0.9307 1.7826 0.1764 N 0 3 0 0 0 0 1.1732 2.6315 0.6751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 48 2 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 42 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03922670 > -38.1457 > 8.3431e-05 > 1 > ZINC03922670-1652 $$$$ ZINC03922670 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.0859 11.3777 -0.0631 C 0 0 0 0 0 0 -2.3037 11.5156 0.7491 N 0 0 0 0 0 0 -2.8278 12.7952 0.9404 C 0 0 0 0 0 0 -2.4240 14.0453 0.4867 C 0 0 0 0 0 0 -3.1967 15.1633 0.8815 C 0 0 0 0 0 0 -4.3359 14.9899 1.7085 C 0 0 0 0 0 0 -4.7399 13.7122 2.1638 C 0 0 0 0 0 0 -3.9622 12.6282 1.7607 C 0 0 0 0 0 0 -3.0557 10.5837 1.4014 C 0 0 0 0 0 0 -2.8131 9.1079 1.4331 C 0 0 0 0 0 0 -3.1313 8.4456 0.0828 C 0 0 0 0 0 0 -2.7869 6.9922 0.0728 C 0 0 0 0 0 0 -3.7228 6.0325 -0.0546 N 0 0 0 0 0 0 -4.7136 6.1893 -0.1661 H 0 0 0 0 0 0 -3.0591 4.8177 -0.0679 C 0 0 0 0 0 0 -3.4637 3.4762 -0.1837 C 0 0 0 0 0 0 -2.4815 2.4630 -0.1702 C 0 0 0 0 0 0 -1.1139 2.8002 -0.0406 C 0 0 0 0 0 0 -0.7203 4.1506 0.0797 C 0 0 0 0 0 0 -1.6864 5.1773 0.0671 C 0 0 0 0 0 0 -1.5348 6.5483 0.1631 N 0 0 0 0 0 0 -0.0951 1.7581 -0.0382 C 0 0 0 0 0 0 -0.2646 0.6633 0.7098 N 0 0 0 0 0 0 -2.7709 16.5113 0.4013 C 0 0 0 0 0 0 -1.7888 16.6788 -0.3197 O 0 0 0 0 0 0 -3.5653 17.5021 0.8357 O 0 0 0 0 0 0 -3.2754 18.8393 0.4556 C 0 0 0 0 0 0 -1.3047 11.6443 -1.0984 H 0 0 0 0 0 0 -0.3052 12.0320 0.3286 H 0 0 0 0 0 0 -0.7233 10.3498 -0.0283 H 0 0 0 0 0 0 -1.5531 14.1772 -0.1433 H 0 0 0 0 0 0 -4.9156 15.8582 2.0028 H 0 0 0 0 0 0 -5.6121 13.6073 2.7952 H 0 0 0 0 0 0 -3.4047 8.6498 2.2259 H 0 0 0 0 0 0 -1.7670 8.9360 1.6921 H 0 0 0 0 0 0 -2.5655 8.9270 -0.7159 H 0 0 0 0 0 0 -4.1849 8.5769 -0.1652 H 0 0 0 0 0 0 -4.5100 3.2250 -0.2947 H 0 0 0 0 0 0 -2.7849 1.4305 -0.2861 H 0 0 0 0 0 0 0.3143 4.4294 0.2046 H 0 0 0 0 0 0 1.7636 1.2539 -0.8338 H 0 0 0 0 0 0 0.3853 -0.1083 0.7501 H 0 0 0 0 0 0 -1.0865 0.6214 1.3013 H 0 0 0 0 0 0 -2.2870 19.1393 0.8069 H 0 0 0 0 0 0 -3.3063 18.9523 -0.6291 H 0 0 0 0 0 0 -4.0098 19.5186 0.8885 H 0 0 0 0 0 0 1.0038 1.9168 -0.7831 N 0 3 0 0 0 0 1.0472 2.7357 -1.3786 H 0 0 0 0 0 0 -4.0689 11.2577 2.0203 N 0 3 0 0 0 0 -4.7708 10.8074 2.5925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 49 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 47 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 41 47 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03922670 > 12.3802 > 6.67494e-05 > 1 > ZINC03922670-1653 $$$$ ZINC03922670 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.6237 11.4083 0.7635 C 0 0 0 0 0 0 -2.0413 11.6222 0.9990 N 0 0 0 0 0 0 -2.7146 12.8402 0.9640 C 0 0 0 0 0 0 -2.3136 14.1654 0.7169 C 0 0 0 0 0 0 -3.2693 15.2070 0.7533 C 0 0 0 0 0 0 -4.6222 14.8898 1.0396 C 0 0 0 0 0 0 -5.0176 13.5559 1.2860 C 0 0 0 0 0 0 -4.0704 12.5135 1.2528 C 0 0 0 0 0 0 -4.2247 11.1567 1.4549 N 0 0 0 0 0 0 -2.9851 10.6980 1.3044 C 0 0 0 0 0 0 -2.6704 9.2423 1.4262 C 0 0 0 0 0 0 -3.0520 8.4719 0.1580 C 0 0 0 0 0 0 -2.7078 7.0234 0.2523 C 0 0 0 0 0 0 -3.3448 6.1718 1.0516 N 0 0 0 0 0 0 -1.1596 6.9979 -1.1432 H 0 0 0 0 0 0 -2.7114 4.9739 0.7980 C 0 0 0 0 0 0 -2.9372 3.6876 1.3284 C 0 0 0 0 0 0 -2.1556 2.5896 0.9073 C 0 0 0 0 0 0 -1.1319 2.7675 -0.0519 C 0 0 0 0 0 0 -0.8812 4.0473 -0.5922 C 0 0 0 0 0 0 -1.6721 5.1317 -0.1663 C 0 0 0 0 0 0 -1.7161 6.4801 -0.4807 N 0 0 0 0 0 0 -0.3341 1.6292 -0.4882 C 0 0 0 0 0 0 -0.9412 0.4884 -0.8301 N 0 0 0 0 0 0 -2.8201 16.6074 0.4890 C 0 0 0 0 0 0 -1.6525 16.9018 0.2273 O 0 0 0 0 0 0 -3.8170 17.5042 0.5655 O 0 0 0 0 0 0 -3.5342 18.8740 0.3408 C 0 0 0 0 0 0 -0.4820 10.6157 0.0289 H 0 0 0 0 0 0 -0.1592 12.3179 0.3824 H 0 0 0 0 0 0 -0.1335 11.1316 1.6974 H 0 0 0 0 0 0 -1.2801 14.3930 0.5027 H 0 0 0 0 0 0 -5.3711 15.6697 1.0737 H 0 0 0 0 0 0 -6.0475 13.3194 1.5045 H 0 0 0 0 0 0 -3.2230 8.8412 2.2772 H 0 0 0 0 0 0 -1.6157 9.1016 1.6585 H 0 0 0 0 0 0 -2.5582 8.9118 -0.7087 H 0 0 0 0 0 0 -4.1253 8.5643 -0.0166 H 0 0 0 0 0 0 -3.7209 3.5704 2.0641 H 0 0 0 0 0 0 -2.3404 1.6171 1.3427 H 0 0 0 0 0 0 -0.1220 4.1987 -1.3438 H 0 0 0 0 0 0 1.6240 1.0149 -0.8452 H 0 0 0 0 0 0 -0.4657 -0.3501 -1.1280 H 0 0 0 0 0 0 -1.9553 0.4827 -0.8193 H 0 0 0 0 0 0 -2.8075 19.2445 1.0650 H 0 0 0 0 0 0 -3.1354 19.0288 -0.6627 H 0 0 0 0 0 0 -4.4456 19.4632 0.4403 H 0 0 0 0 0 0 0.9963 1.7465 -0.5472 N 0 3 0 0 0 0 1.3976 2.6105 -0.2019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 48 2 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 42 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03922670 > -23.7057 > 9.78136e-05 > 1 > ZINC03922670-1654 $$$$ ZINC03922670 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.3691 11.7459 0.4931 C 0 0 0 0 0 0 -1.7905 11.7941 0.7913 N 0 0 0 0 0 0 -2.5885 12.9348 0.8471 C 0 0 0 0 0 0 -2.3387 14.3045 0.6550 C 0 0 0 0 0 0 -3.3948 15.2356 0.7844 C 0 0 0 0 0 0 -4.6932 14.7637 1.1069 C 0 0 0 0 0 0 -4.9379 13.3853 1.2978 C 0 0 0 0 0 0 -3.8898 12.4528 1.1718 C 0 0 0 0 0 0 -3.8928 11.0755 1.3060 N 0 0 0 0 0 0 -2.6205 10.7660 1.0824 C 0 0 0 0 0 0 -2.1766 9.3424 1.1267 C 0 0 0 0 0 0 -2.6656 8.5742 -0.1096 C 0 0 0 0 0 0 -2.4548 7.1032 0.0313 C 0 0 0 0 0 0 -3.2131 6.2634 0.7921 N 0 0 0 0 0 0 -4.0138 6.5732 1.3367 H 0 0 0 0 0 0 -2.7324 4.9613 0.6786 C 0 0 0 0 0 0 -3.1653 3.7655 1.2443 C 0 0 0 0 0 0 -2.4408 2.6002 0.9036 C 0 0 0 0 0 0 -1.3255 2.6463 0.0340 C 0 0 0 0 0 0 -0.8910 3.8727 -0.5253 C 0 0 0 0 0 0 -1.6200 5.0154 -0.1883 C 0 0 0 0 0 0 -0.6086 1.4073 -0.2961 C 0 0 0 0 0 0 -1.2831 0.3238 -0.7058 N 0 0 0 0 0 0 -3.1042 16.6873 0.5772 C 0 0 0 0 0 0 -1.9857 17.1113 0.2834 O 0 0 0 0 0 0 -4.1824 17.4698 0.7425 O 0 0 0 0 0 0 -4.0515 18.8717 0.5807 C 0 0 0 0 0 0 -0.1772 11.0356 -0.3107 H 0 0 0 0 0 0 -0.0139 12.7266 0.1746 H 0 0 0 0 0 0 0.1861 11.4517 1.3843 H 0 0 0 0 0 0 -1.3460 14.6550 0.4125 H 0 0 0 0 0 0 -5.5150 15.4601 1.2121 H 0 0 0 0 0 0 -5.9300 13.0399 1.5449 H 0 0 0 0 0 0 -2.5928 8.9036 2.0344 H 0 0 0 0 0 0 -1.0934 9.2792 1.2273 H 0 0 0 0 0 0 -2.1681 8.9473 -1.0059 H 0 0 0 0 0 0 -3.7324 8.7551 -0.2567 H 0 0 0 0 0 0 -4.0151 3.7166 1.9163 H 0 0 0 0 0 0 -2.7430 1.6545 1.3382 H 0 0 0 0 0 0 -0.0532 3.9076 -1.2085 H 0 0 0 0 0 0 1.2829 0.5506 -0.4415 H 0 0 0 0 0 0 -0.8495 -0.5680 -0.9120 H 0 0 0 0 0 0 -2.2828 0.3843 -0.8676 H 0 0 0 0 0 0 -3.3338 19.2800 1.2935 H 0 0 0 0 0 0 -3.7175 19.1173 -0.4283 H 0 0 0 0 0 0 -5.0126 19.3572 0.7491 H 0 0 0 0 0 0 0.7274 1.3616 -0.1977 N 0 3 0 0 0 0 1.2245 2.1396 0.2209 H 0 0 0 0 0 0 -1.4813 6.3539 -0.5656 N 0 3 0 0 0 0 -0.7898 6.7465 -1.1964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 49 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 47 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 41 47 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03922670 > 71.0016 > 5.05913e-05 > 1 > ZINC03922670-1655 $$$$ ZINC03922670 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.1268 11.4257 -0.0328 C 0 0 0 0 0 0 -2.3524 11.5737 0.7663 N 0 0 0 0 0 0 -2.8749 12.8624 0.9236 C 0 0 0 0 0 0 -2.4689 14.1003 0.4375 C 0 0 0 0 0 0 -3.2366 15.2313 0.8055 C 0 0 0 0 0 0 -4.3740 15.0835 1.6392 C 0 0 0 0 0 0 -4.7812 13.8189 2.1272 C 0 0 0 0 0 0 -4.0085 12.7215 1.7498 C 0 0 0 0 0 0 -3.1087 10.6613 1.4416 C 0 0 0 0 0 0 -2.8562 9.1805 1.5142 C 0 0 0 0 0 0 -3.0925 8.4783 0.1586 C 0 0 0 0 0 0 -2.7464 7.0144 0.1813 C 0 0 0 0 0 0 -3.6026 5.9834 0.4460 N 0 0 0 0 0 0 -4.5908 6.0940 0.6523 H 0 0 0 0 0 0 -2.9287 4.7665 0.3382 C 0 0 0 0 0 0 -3.3645 3.4536 0.4945 C 0 0 0 0 0 0 -2.4065 2.4336 0.2891 C 0 0 0 0 0 0 -1.0655 2.7290 -0.0520 C 0 0 0 0 0 0 -0.6343 4.0718 -0.1917 C 0 0 0 0 0 0 -1.5929 5.0710 0.0026 C 0 0 0 0 0 0 -0.1114 1.6296 -0.2695 C 0 0 0 0 0 0 -0.4279 0.6065 -1.0761 N 0 0 0 0 0 0 -2.8059 16.5653 0.2898 C 0 0 0 0 0 0 -1.8266 16.7047 -0.4407 O 0 0 0 0 0 0 -3.5912 17.5706 0.7036 O 0 0 0 0 0 0 -3.2955 18.8973 0.2905 C 0 0 0 0 0 0 -1.3502 11.6208 -1.0833 H 0 0 0 0 0 0 -0.3723 12.1340 0.3157 H 0 0 0 0 0 0 -0.7234 10.4197 0.0731 H 0 0 0 0 0 0 -1.5997 14.2226 -0.1972 H 0 0 0 0 0 0 -4.9489 15.9627 1.9130 H 0 0 0 0 0 0 -5.6530 13.7405 2.7642 H 0 0 0 0 0 0 -3.4916 8.7420 2.2846 H 0 0 0 0 0 0 -1.8268 9.0289 1.8424 H 0 0 0 0 0 0 -2.5034 8.9606 -0.6226 H 0 0 0 0 0 0 -4.1345 8.5966 -0.1429 H 0 0 0 0 0 0 -4.3868 3.2036 0.7570 H 0 0 0 0 0 0 -2.7107 1.4001 0.4128 H 0 0 0 0 0 0 0.3853 4.2967 -0.4755 H 0 0 0 0 0 0 1.7960 0.9403 0.1926 H 0 0 0 0 0 0 0.1705 -0.1968 -1.2310 H 0 0 0 0 0 0 -1.2933 0.6229 -1.6052 H 0 0 0 0 0 0 -2.3037 19.2001 0.6296 H 0 0 0 0 0 0 -3.3314 18.9853 -0.7964 H 0 0 0 0 0 0 -4.0237 19.5911 0.7109 H 0 0 0 0 0 0 1.0865 1.6507 0.3321 N 0 3 0 0 0 0 1.2859 2.3489 1.0386 H 0 0 0 0 0 0 -4.1185 11.3573 2.0458 N 0 3 0 0 0 0 -4.8240 10.9440 2.6424 H 0 0 0 0 0 0 -1.5202 6.4658 -0.0805 N 0 3 0 0 0 0 -0.7002 7.0100 -0.3307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 48 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 46 2 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 40 46 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 46 1 48 1 50 1 M END > ZINC03922670 > 165.077 > 7.70603e-05 > 1 > ZINC03922670-1656 $$$$ ZINC03922671 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -6.0049 5.2196 -5.3802 C 0 0 0 0 0 0 -5.3922 5.9188 -4.3225 C 0 0 0 0 0 0 -4.0085 5.7838 -4.0955 C 0 0 0 0 0 0 -3.2322 4.9468 -4.9246 C 0 0 0 0 0 0 -3.8501 4.2501 -5.9859 C 0 0 0 0 0 0 -5.2335 4.3862 -6.2127 C 0 0 0 0 0 0 -1.7425 4.7959 -4.6784 C 0 0 0 0 0 0 -1.3679 3.3985 -4.5478 N 0 0 0 0 0 0 -0.1091 2.9566 -4.5413 C 0 0 0 0 0 0 0.8679 3.6995 -4.6035 O 0 0 0 0 0 0 0.0565 1.4742 -4.3557 C 0 0 0 0 0 0 -0.9015 0.5537 -4.8535 C 0 0 0 0 0 0 -0.7219 -0.8381 -4.6852 C 0 0 0 0 0 0 0.4231 -1.3353 -4.0318 C 0 0 0 0 0 0 1.3837 -0.3980 -3.5529 C 0 0 0 0 0 0 1.2132 0.9865 -3.7095 C 0 0 0 0 0 0 2.3676 -1.1892 -2.9858 N 0 0 0 0 0 0 3.2283 -0.8802 -2.5651 H 0 0 0 0 0 0 1.9803 -2.4682 -3.1420 C 0 0 0 0 0 0 0.8129 -2.6356 -3.7575 N 0 0 0 0 0 0 2.8074 -3.6051 -2.6468 C 0 0 0 0 0 0 2.1620 -4.2958 -1.4406 C 0 0 0 0 0 0 2.9901 -5.4260 -0.9284 C 0 0 0 0 0 0 3.6734 -5.3364 0.2291 N 0 0 0 0 0 0 3.6669 -4.5304 0.8360 H 0 0 0 0 0 0 4.3205 -6.5449 0.4142 C 0 0 0 0 0 0 5.1638 -7.0719 1.4088 C 0 0 0 0 0 0 5.6517 -8.3883 1.2631 C 0 0 0 0 0 0 5.2916 -9.1567 0.1311 C 0 0 0 0 0 0 4.4477 -8.6162 -0.8611 C 0 0 0 0 0 0 3.9502 -7.3050 -0.7328 C 0 0 0 0 0 0 3.1210 -6.5873 -1.5682 N 0 0 0 0 0 0 5.7853 -10.5156 -0.0301 C 0 0 0 0 0 0 5.7432 -11.3633 1.0021 N 0 0 0 0 0 0 -7.0660 5.3262 -5.5553 H 0 0 0 0 0 0 -5.9841 6.5610 -3.6862 H 0 0 0 0 0 0 -3.5487 6.3259 -3.2814 H 0 0 0 0 0 0 -3.2629 3.6161 -6.6350 H 0 0 0 0 0 0 -5.7032 3.8550 -7.0281 H 0 0 0 0 0 0 -1.4451 5.3331 -3.7763 H 0 0 0 0 0 0 -1.2022 5.2514 -5.5108 H 0 0 0 0 0 0 -2.1072 2.7278 -4.4181 H 0 0 0 0 0 0 -1.7760 0.9049 -5.3833 H 0 0 0 0 0 0 -1.4489 -1.5393 -5.0645 H 0 0 0 0 0 0 1.9553 1.6864 -3.3533 H 0 0 0 0 0 0 2.9309 -4.3217 -3.4602 H 0 0 0 0 0 0 3.8049 -3.2487 -2.3899 H 0 0 0 0 0 0 1.9898 -3.5733 -0.6425 H 0 0 0 0 0 0 1.1817 -4.6838 -1.7224 H 0 0 0 0 0 0 5.4359 -6.4726 2.2670 H 0 0 0 0 0 0 6.3170 -8.7922 2.0147 H 0 0 0 0 0 0 4.1336 -9.1886 -1.7197 H 0 0 0 0 0 0 6.6040 -11.8225 -1.4338 H 0 0 0 0 0 0 5.3012 -11.0342 1.8528 H 0 0 0 0 0 0 6.0694 -12.3175 0.9735 H 0 0 0 0 0 0 6.2632 -10.8978 -1.2187 N 0 3 0 0 0 0 6.3053 -10.1907 -1.9444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 56 2 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 53 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03922671 > -58.8812 > 6.72351e-05 > 1 > ZINC03922671-1657 $$$$ ZINC03922671 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -6.1583 4.8000 -5.6834 C 0 0 0 0 0 0 -5.6503 5.5547 -4.6086 C 0 0 0 0 0 0 -4.2695 5.5452 -4.3301 C 0 0 0 0 0 0 -3.3914 4.7791 -5.1255 C 0 0 0 0 0 0 -3.9045 4.0253 -6.2033 C 0 0 0 0 0 0 -5.2852 4.0361 -6.4815 C 0 0 0 0 0 0 -1.9048 4.7614 -4.8249 C 0 0 0 0 0 0 -1.4348 3.4056 -4.5974 N 0 0 0 0 0 0 -0.1486 3.0651 -4.5000 C 0 0 0 0 0 0 0.7721 3.8767 -4.5519 O 0 0 0 0 0 0 0.1233 1.6123 -4.2230 C 0 0 0 0 0 0 -0.7325 0.5904 -4.7088 C 0 0 0 0 0 0 -0.4468 -0.7715 -4.4600 C 0 0 0 0 0 0 0.7059 -1.1356 -3.7367 C 0 0 0 0 0 0 1.5630 -0.0970 -3.2683 C 0 0 0 0 0 0 1.2849 1.2574 -3.5037 C 0 0 0 0 0 0 2.5861 -0.7706 -2.6220 N 0 0 0 0 0 0 3.3961 -0.3494 -2.1946 H 0 0 0 0 0 0 2.3135 -2.0817 -2.7305 C 0 0 0 0 0 0 1.1944 -2.3849 -3.3795 N 0 0 0 0 0 0 3.1964 -3.1398 -2.1685 C 0 0 0 0 0 0 2.5075 -3.8768 -1.0097 C 0 0 0 0 0 0 3.2293 -5.1306 -0.6434 C 0 0 0 0 0 0 4.1078 -5.2994 0.3863 N 0 0 0 0 0 0 4.3577 -4.5638 1.0402 H 0 0 0 0 0 0 4.5676 -6.6158 0.3988 C 0 0 0 0 0 0 5.4543 -7.2770 1.2443 C 0 0 0 0 0 0 5.6974 -8.6432 0.9713 C 0 0 0 0 0 0 5.0745 -9.3075 -0.1119 C 0 0 0 0 0 0 4.1820 -8.6190 -0.9683 C 0 0 0 0 0 0 3.9441 -7.2731 -0.6834 C 0 0 0 0 0 0 5.3531 -10.7295 -0.3541 C 0 0 0 0 0 0 5.2713 -11.6160 0.6480 N 0 0 0 0 0 0 -7.2173 4.8124 -5.8991 H 0 0 0 0 0 0 -6.3206 6.1448 -3.9999 H 0 0 0 0 0 0 -3.8910 6.1305 -3.5042 H 0 0 0 0 0 0 -3.2390 3.4455 -6.8268 H 0 0 0 0 0 0 -5.6755 3.4644 -7.3113 H 0 0 0 0 0 0 -1.6816 5.3736 -3.9494 H 0 0 0 0 0 0 -1.3705 5.2066 -5.6667 H 0 0 0 0 0 0 -2.1317 2.6903 -4.4737 H 0 0 0 0 0 0 -1.6075 0.8423 -5.2926 H 0 0 0 0 0 0 -1.1006 -1.5432 -4.8355 H 0 0 0 0 0 0 1.9480 2.0382 -3.1579 H 0 0 0 0 0 0 3.4238 -3.8328 -2.9798 H 0 0 0 0 0 0 4.1456 -2.7076 -1.8499 H 0 0 0 0 0 0 2.4163 -3.2200 -0.1435 H 0 0 0 0 0 0 1.4878 -4.1431 -1.2951 H 0 0 0 0 0 0 5.9437 -6.7804 2.0749 H 0 0 0 0 0 0 6.3942 -9.1837 1.6014 H 0 0 0 0 0 0 3.6853 -9.1281 -1.7834 H 0 0 0 0 0 0 5.8495 -12.1148 -1.8269 H 0 0 0 0 0 0 4.9332 -11.3188 1.5571 H 0 0 0 0 0 0 5.4859 -12.6009 0.5502 H 0 0 0 0 0 0 5.6800 -11.1459 -1.5856 N 0 3 0 0 0 0 5.8492 -10.4632 -2.3157 H 0 0 0 0 0 0 3.1282 -6.3231 -1.2998 N 0 3 0 0 0 0 2.5231 -6.4550 -2.1056 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 57 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 55 2 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03922671 > 48.1844 > 7.06373e-05 > 1 > ZINC03922671-1658 $$$$ ZINC03922671 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -6.0869 5.1249 -5.0604 C 0 0 0 0 0 0 -5.4251 4.8400 -3.8506 C 0 0 0 0 0 0 -4.0215 4.7255 -3.8255 C 0 0 0 0 0 0 -3.2752 4.8995 -5.0106 C 0 0 0 0 0 0 -3.9415 5.1832 -6.2213 C 0 0 0 0 0 0 -5.3453 5.2965 -6.2451 C 0 0 0 0 0 0 -1.7677 4.7566 -4.9828 C 0 0 0 0 0 0 -1.4009 3.3644 -4.7852 N 0 0 0 0 0 0 -0.1402 2.9292 -4.7213 C 0 0 0 0 0 0 0.8348 3.6736 -4.7615 O 0 0 0 0 0 0 0.0514 1.4538 -4.4987 C 0 0 0 0 0 0 -0.8525 0.5056 -5.0403 C 0 0 0 0 0 0 -0.6645 -0.8854 -4.8678 C 0 0 0 0 0 0 0.4650 -1.2783 -4.1562 C 0 0 0 0 0 0 1.3753 -0.3414 -3.6293 C 0 0 0 0 0 0 1.1947 1.0266 -3.7844 C 0 0 0 0 0 0 2.3804 -1.0728 -2.9996 N 0 0 0 0 0 0 3.1941 -0.6794 -2.5408 H 0 0 0 0 0 0 2.1218 -2.4070 -3.1208 C 0 0 0 0 0 0 2.9568 -3.5250 -2.5830 C 0 0 0 0 0 0 2.3812 -4.0967 -1.2774 C 0 0 0 0 0 0 3.1596 -5.2750 -0.7902 C 0 0 0 0 0 0 3.8661 -5.2466 0.3549 N 0 0 0 0 0 0 3.9333 -4.4635 0.9890 H 0 0 0 0 0 0 4.4223 -6.5034 0.5192 C 0 0 0 0 0 0 5.2355 -7.0976 1.4998 C 0 0 0 0 0 0 5.6157 -8.4474 1.3453 C 0 0 0 0 0 0 5.1826 -9.1839 0.2182 C 0 0 0 0 0 0 4.3732 -8.5736 -0.7651 C 0 0 0 0 0 0 3.9790 -7.2264 -0.6268 C 0 0 0 0 0 0 3.1914 -6.4341 -1.4446 N 0 0 0 0 0 0 5.5653 -10.5821 0.0636 C 0 0 0 0 0 0 5.4610 -11.4176 1.1019 N 0 0 0 0 0 0 -7.1636 5.2196 -5.0792 H 0 0 0 0 0 0 -5.9966 4.7177 -2.9414 H 0 0 0 0 0 0 -3.5209 4.5155 -2.8912 H 0 0 0 0 0 0 -3.3834 5.3201 -7.1367 H 0 0 0 0 0 0 -5.8549 5.5215 -7.1716 H 0 0 0 0 0 0 -1.3617 5.3695 -4.1755 H 0 0 0 0 0 0 -1.3321 5.1303 -5.9117 H 0 0 0 0 0 0 -2.1638 2.7172 -4.6753 H 0 0 0 0 0 0 -1.7017 0.8474 -5.6199 H 0 0 0 0 0 0 -1.3674 -1.5895 -5.2935 H 0 0 0 0 0 0 1.8891 1.7671 -3.4060 H 0 0 0 0 0 0 3.0168 -4.3119 -3.3370 H 0 0 0 0 0 0 3.9784 -3.1780 -2.4221 H 0 0 0 0 0 0 2.3557 -3.3286 -0.5034 H 0 0 0 0 0 0 1.3497 -4.4182 -1.4292 H 0 0 0 0 0 0 5.5664 -6.5296 2.3591 H 0 0 0 0 0 0 6.2551 -8.9055 2.0891 H 0 0 0 0 0 0 4.0094 -9.1255 -1.6176 H 0 0 0 0 0 0 6.2817 -11.9660 -1.3177 H 0 0 0 0 0 0 5.0597 -11.0543 1.9589 H 0 0 0 0 0 0 5.7206 -12.3933 1.0810 H 0 0 0 0 0 0 6.0089 -11.0137 -1.1215 N 0 3 0 0 0 0 6.1298 -10.3245 -1.8539 H 0 0 0 0 0 0 0.9558 -2.5386 -3.8184 N 0 3 0 0 0 0 0.5337 -3.4267 -4.0652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 57 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 55 2 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03922671 > 9.63174 > 0.000113435 > 1 > ZINC03922671-1659 $$$$ ZINC03922671 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.9325 5.2649 -5.5622 C 0 0 0 0 0 0 -5.5459 5.7259 -4.2889 C 0 0 0 0 0 0 -4.2183 5.5555 -3.8499 C 0 0 0 0 0 0 -3.2722 4.9214 -4.6825 C 0 0 0 0 0 0 -3.6632 4.4630 -5.9593 C 0 0 0 0 0 0 -4.9907 4.6344 -6.3979 C 0 0 0 0 0 0 -1.8429 4.7313 -4.2100 C 0 0 0 0 0 0 -1.4465 3.3358 -4.2813 N 0 0 0 0 0 0 -0.1915 2.9046 -4.1450 C 0 0 0 0 0 0 0.7567 3.6486 -3.9071 O 0 0 0 0 0 0 -0.0122 1.4154 -4.2107 C 0 0 0 0 0 0 -0.8244 0.6106 -5.0504 C 0 0 0 0 0 0 -0.6289 -0.7853 -5.1105 C 0 0 0 0 0 0 0.3921 -1.3603 -4.3351 C 0 0 0 0 0 0 1.2329 -0.5735 -3.4942 C 0 0 0 0 0 0 1.0153 0.8152 -3.4484 C 0 0 0 0 0 0 2.1619 -1.3634 -2.8361 N 0 0 0 0 0 0 0.5158 -3.4945 -4.5908 H 0 0 0 0 0 0 1.8808 -2.5820 -3.2880 C 0 0 0 0 0 0 0.8556 -2.6525 -4.1555 N 0 0 0 0 0 0 2.6302 -3.7906 -2.8481 C 0 0 0 0 0 0 2.2415 -4.2066 -1.4269 C 0 0 0 0 0 0 3.0705 -5.3411 -0.9320 C 0 0 0 0 0 0 4.1258 -5.1335 -0.1231 N 0 0 0 0 0 0 4.4168 -4.2243 0.2079 H 0 0 0 0 0 0 4.6848 -6.3690 0.1424 C 0 0 0 0 0 0 5.7766 -6.8135 0.9089 C 0 0 0 0 0 0 6.0636 -8.1942 0.9512 C 0 0 0 0 0 0 5.2597 -9.1074 0.2297 C 0 0 0 0 0 0 4.1689 -8.6494 -0.5389 C 0 0 0 0 0 0 3.8652 -7.2747 -0.5923 C 0 0 0 0 0 0 2.8597 -6.6134 -1.2693 N 0 0 0 0 0 0 5.5470 -10.5328 0.2675 C 0 0 0 0 0 0 5.7964 -11.1277 1.4380 N 0 0 0 0 0 0 -6.9504 5.3991 -5.8992 H 0 0 0 0 0 0 -6.2682 6.2128 -3.6494 H 0 0 0 0 0 0 -3.9324 5.9140 -2.8713 H 0 0 0 0 0 0 -2.9432 3.9867 -6.6094 H 0 0 0 0 0 0 -5.2863 4.2869 -7.3774 H 0 0 0 0 0 0 -1.7255 5.0861 -3.1847 H 0 0 0 0 0 0 -1.1840 5.3399 -4.8327 H 0 0 0 0 0 0 -2.1726 2.6490 -4.3992 H 0 0 0 0 0 0 -1.5907 1.0615 -5.6664 H 0 0 0 0 0 0 -1.2472 -1.3952 -5.7514 H 0 0 0 0 0 0 1.6504 1.4299 -2.8278 H 0 0 0 0 0 0 2.4566 -4.6114 -3.5446 H 0 0 0 0 0 0 3.6962 -3.5638 -2.8910 H 0 0 0 0 0 0 2.3508 -3.3589 -0.7488 H 0 0 0 0 0 0 1.1897 -4.4931 -1.3950 H 0 0 0 0 0 0 6.3869 -6.1032 1.4501 H 0 0 0 0 0 0 6.9148 -8.5399 1.5228 H 0 0 0 0 0 0 3.5241 -9.3270 -1.0757 H 0 0 0 0 0 0 5.7151 -12.2196 -0.9461 H 0 0 0 0 0 0 5.7136 -10.5581 2.2725 H 0 0 0 0 0 0 6.0118 -12.1069 1.5495 H 0 0 0 0 0 0 5.5455 -11.2279 -0.8744 N 0 3 0 0 0 0 5.3989 -10.7030 -1.7294 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 45 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 56 2 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 53 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03922671 > -66.0515 > 9.81366e-05 > 1 > ZINC03922671-1660 $$$$ ZINC03922671 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -6.0662 5.0924 -5.8812 C 0 0 0 0 0 0 -5.9652 4.9381 -4.4852 C 0 0 0 0 0 0 -4.6987 4.8537 -3.8746 C 0 0 0 0 0 0 -3.5289 4.9276 -4.6599 C 0 0 0 0 0 0 -3.6333 5.0778 -6.0590 C 0 0 0 0 0 0 -4.9005 5.1625 -6.6680 C 0 0 0 0 0 0 -2.1659 4.8142 -4.0114 C 0 0 0 0 0 0 -1.6545 3.4634 -4.1719 N 0 0 0 0 0 0 -0.4340 3.0789 -3.7910 C 0 0 0 0 0 0 0.3595 3.8169 -3.2151 O 0 0 0 0 0 0 -0.0794 1.6326 -4.0108 C 0 0 0 0 0 0 -0.6004 0.9038 -5.1092 C 0 0 0 0 0 0 -0.2414 -0.4438 -5.3463 C 0 0 0 0 0 0 0.6675 -1.0127 -4.4590 C 0 0 0 0 0 0 1.2002 -0.2890 -3.3759 C 0 0 0 0 0 0 0.8449 1.0293 -3.1262 C 0 0 0 0 0 0 2.0818 -1.1454 -2.7173 N 0 0 0 0 0 0 2.6420 -0.8744 -1.9174 H 0 0 0 0 0 0 2.1034 -2.3594 -3.3455 C 0 0 0 0 0 0 2.9466 -3.5498 -2.9669 C 0 0 0 0 0 0 2.5742 -4.1413 -1.5868 C 0 0 0 0 0 0 3.3857 -5.3547 -1.2033 C 0 0 0 0 0 0 4.7495 -5.4504 -1.1635 N 0 0 0 0 0 0 5.3938 -4.7045 -1.4063 H 0 0 0 0 0 0 5.1249 -6.7126 -0.7000 C 0 0 0 0 0 0 6.3773 -7.2801 -0.4809 C 0 0 0 0 0 0 6.4011 -8.6011 0.0243 C 0 0 0 0 0 0 5.2111 -9.3185 0.2908 C 0 0 0 0 0 0 3.9443 -8.7306 0.0489 C 0 0 0 0 0 0 3.9336 -7.4211 -0.4415 C 0 0 0 0 0 0 5.2911 -10.6863 0.8295 C 0 0 0 0 0 0 6.0697 -10.9546 1.8875 N 0 0 0 0 0 0 -7.0387 5.1668 -6.3477 H 0 0 0 0 0 0 -6.8620 4.8933 -3.8831 H 0 0 0 0 0 0 -4.6338 4.7410 -2.8018 H 0 0 0 0 0 0 -2.7442 5.1419 -6.6700 H 0 0 0 0 0 0 -4.9815 5.2915 -7.7382 H 0 0 0 0 0 0 -2.2281 5.0687 -2.9515 H 0 0 0 0 0 0 -1.4842 5.5347 -4.4686 H 0 0 0 0 0 0 -2.2945 2.7988 -4.5740 H 0 0 0 0 0 0 -1.2764 1.3920 -5.8017 H 0 0 0 0 0 0 -0.6528 -0.9721 -6.1970 H 0 0 0 0 0 0 1.2528 1.6191 -2.3136 H 0 0 0 0 0 0 2.8414 -4.3159 -3.7370 H 0 0 0 0 0 0 3.9942 -3.2454 -2.9808 H 0 0 0 0 0 0 2.6984 -3.3850 -0.8098 H 0 0 0 0 0 0 1.5156 -4.4077 -1.5821 H 0 0 0 0 0 0 7.3037 -6.7516 -0.6791 H 0 0 0 0 0 0 7.3605 -9.0769 0.1955 H 0 0 0 0 0 0 3.0344 -9.2710 0.2751 H 0 0 0 0 0 0 4.5644 -12.6239 0.6189 H 0 0 0 0 0 0 6.5466 -10.2036 2.3749 H 0 0 0 0 0 0 6.1963 -11.8831 2.2744 H 0 0 0 0 0 0 4.5760 -11.6723 0.2693 N 0 3 0 0 0 0 4.0872 -11.5117 -0.6034 H 0 0 0 0 0 0 1.2442 -2.2823 -4.4067 N 0 3 0 0 0 0 1.0720 -3.0192 -5.0817 H 0 0 0 0 0 0 2.8861 -6.5496 -0.7592 N 0 3 0 0 0 0 1.8946 -6.7462 -0.6572 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 56 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 58 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 54 2 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 3 54 1 56 1 58 1 M END > ZINC03922671 > 169.612 > 0.000131618 > 1 > ZINC03922671-1661 $$$$ ZINC03922681 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.0677 0.2747 0.1816 C 0 0 0 0 0 0 -3.4504 0.5467 0.2631 C 0 0 0 0 0 0 -3.8877 1.8807 0.1768 C 0 0 0 0 0 0 -2.9711 2.9594 0.0141 C 0 0 0 0 0 0 -1.5954 2.6686 -0.0626 C 0 0 0 0 0 0 -1.1451 1.3345 0.0176 C 0 0 0 0 0 0 0.2819 1.0676 -0.0791 C 0 0 0 0 0 0 0.8604 0.2270 0.7839 N 0 0 0 0 0 0 -3.6242 4.1721 -0.0471 N 0 0 0 0 0 0 -4.9053 3.8241 0.0643 C 0 0 0 0 0 0 -5.1233 2.5022 0.2065 N 0 0 0 0 0 0 -6.0352 2.0776 0.2844 H 0 0 0 0 0 0 -6.0271 4.8070 0.0285 C 0 0 0 0 0 0 -6.0728 5.6856 1.2839 C 0 0 0 0 0 0 -7.1951 6.6660 1.2323 C 0 0 0 0 0 0 -8.2574 6.5771 2.0540 N 0 0 0 0 0 0 -8.3853 5.8833 2.7724 H 0 0 0 0 0 0 -9.0981 7.6319 1.7436 C 0 0 0 0 0 0 -10.3350 8.0765 2.2403 C 0 0 0 0 0 0 -10.9224 9.2235 1.6686 C 0 0 0 0 0 0 -10.2787 9.9065 0.6116 C 0 0 0 0 0 0 -9.0301 9.4514 0.1282 C 0 0 0 0 0 0 -8.4237 8.3085 0.6849 C 0 0 0 0 0 0 -7.2266 7.6834 0.3761 N 0 0 0 0 0 0 -10.8890 11.0570 0.0678 N 0 0 0 0 0 0 -11.5076 12.1395 0.6715 C 0 0 0 0 0 0 -11.9301 12.9467 -0.3620 C 0 0 0 0 0 0 -11.5893 12.3673 -1.5865 N 0 0 0 0 0 0 -10.9732 11.2382 -1.2573 C 0 0 0 0 0 0 -1.7272 -0.7515 0.2206 H 0 0 0 0 0 0 -4.1662 -0.2558 0.3775 H 0 0 0 0 0 0 -0.9130 3.4982 -0.1607 H 0 0 0 0 0 0 0.4834 2.2687 -1.6783 H 0 0 0 0 0 0 1.8395 -0.0160 0.7770 H 0 0 0 0 0 0 0.2790 -0.1504 1.5233 H 0 0 0 0 0 0 -5.9049 5.4370 -0.8542 H 0 0 0 0 0 0 -6.9746 4.2824 -0.0963 H 0 0 0 0 0 0 -6.1647 5.0663 2.1761 H 0 0 0 0 0 0 -5.1374 6.2387 1.3815 H 0 0 0 0 0 0 -10.8329 7.5564 3.0442 H 0 0 0 0 0 0 -11.8760 9.5815 2.0337 H 0 0 0 0 0 0 -8.5152 9.9759 -0.6609 H 0 0 0 0 0 0 -11.5873 12.2490 1.7424 H 0 0 0 0 0 0 -12.4527 13.8919 -0.3211 H 0 0 0 0 0 0 -10.5898 10.5415 -1.9892 H 0 0 0 0 0 0 0.9950 1.6808 -1.0292 N 0 3 0 0 0 0 1.9898 1.5788 -1.1617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 46 2 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 29 45 1 0 0 0 33 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03922681 > -41.5138 > 9.71793e-05 > 1 > ZINC03922681-1662 $$$$ ZINC03922681 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.9097 0.2772 0.4027 C 0 0 0 0 0 0 -3.2959 0.4807 0.5651 C 0 0 0 0 0 0 -3.8163 1.7768 0.4085 C 0 0 0 0 0 0 -2.9804 2.8895 0.0978 C 0 0 0 0 0 0 -1.5952 2.6656 -0.0556 C 0 0 0 0 0 0 -1.0620 1.3648 0.0889 C 0 0 0 0 0 0 0.3694 1.1469 -0.0921 C 0 0 0 0 0 0 0.7965 0.1254 -0.8416 N 0 0 0 0 0 0 -3.7227 4.0560 -0.0094 N 0 0 0 0 0 0 -4.9661 3.6371 0.2176 C 0 0 0 0 0 0 -5.0864 2.3227 0.4797 N 0 0 0 0 0 0 -5.9481 1.8238 0.6479 H 0 0 0 0 0 0 -6.1477 4.5516 0.1605 C 0 0 0 0 0 0 -6.1147 5.6117 1.2746 C 0 0 0 0 0 0 -7.2495 6.5845 1.1724 C 0 0 0 0 0 0 -8.4120 6.5496 1.8870 N 0 0 0 0 0 0 -8.6270 5.8473 2.5881 H 0 0 0 0 0 0 -9.2206 7.6274 1.5280 C 0 0 0 0 0 0 -10.4777 8.0256 1.9734 C 0 0 0 0 0 0 -11.0193 9.1966 1.3964 C 0 0 0 0 0 0 -10.3207 9.9306 0.4081 C 0 0 0 0 0 0 -9.0410 9.5097 -0.0354 C 0 0 0 0 0 0 -8.5162 8.3516 0.5439 C 0 0 0 0 0 0 -10.9005 11.1083 -0.1300 N 0 0 0 0 0 0 -10.3265 12.3599 -0.1007 C 0 0 0 0 0 0 -11.2009 13.2248 -0.7110 C 0 0 0 0 0 0 -12.0967 11.1922 -0.7418 C 0 0 0 0 0 0 -1.5013 -0.7166 0.5371 H 0 0 0 0 0 0 -3.9453 -0.3504 0.8067 H 0 0 0 0 0 0 -0.9677 3.5018 -0.3216 H 0 0 0 0 0 0 0.8706 2.6899 1.1073 H 0 0 0 0 0 0 1.7678 -0.1062 -0.9953 H 0 0 0 0 0 0 0.0993 -0.4422 -1.3097 H 0 0 0 0 0 0 -6.1485 5.0327 -0.8187 H 0 0 0 0 0 0 -7.0655 3.9651 0.2191 H 0 0 0 0 0 0 -6.1336 5.1253 2.2510 H 0 0 0 0 0 0 -5.1735 6.1629 1.2297 H 0 0 0 0 0 0 -11.0255 7.4831 2.7354 H 0 0 0 0 0 0 -11.9874 9.5389 1.7441 H 0 0 0 0 0 0 -8.5027 10.0632 -0.7934 H 0 0 0 0 0 0 -9.3621 12.5582 0.3538 H 0 0 0 0 0 0 -11.1372 14.2937 -0.8908 H 0 0 0 0 0 0 -12.7855 10.3811 -0.9228 H 0 0 0 0 0 0 1.2404 1.9777 0.4900 N 0 3 0 0 0 0 2.2442 1.9008 0.4052 H 0 0 0 0 0 0 -7.3095 7.6727 0.3477 N 0 3 0 0 0 0 -6.5607 7.9315 -0.2877 H 0 0 0 0 0 0 -12.2786 12.4725 -1.0952 N 0 3 0 0 0 0 -13.0986 12.8387 -1.5752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 44 2 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 46 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 46 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 48 1 0 0 0 27 43 1 0 0 0 27 48 2 0 0 0 31 44 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 3 44 1 46 1 48 1 M END > ZINC03922681 > 129.527 > 0.000106693 > 1 > ZINC03922681-1663 $$$$ ZINC03922681 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -1.9546 0.2828 0.2279 C 0 0 0 0 0 0 -3.3433 0.4761 0.3860 C 0 0 0 0 0 0 -3.8647 1.7778 0.2873 C 0 0 0 0 0 0 -3.0274 2.9040 0.0357 C 0 0 0 0 0 0 -1.6419 2.6900 -0.1191 C 0 0 0 0 0 0 -1.1070 1.3863 -0.0252 C 0 0 0 0 0 0 0.3268 1.1867 -0.1984 C 0 0 0 0 0 0 0.9986 0.4095 0.6571 N 0 0 0 0 0 0 -3.7655 4.0742 -0.0180 N 0 0 0 0 0 0 -5.0104 3.6471 0.1819 C 0 0 0 0 0 0 -5.1349 2.3210 0.3750 N 0 0 0 0 0 0 -6.0016 1.8215 0.5135 H 0 0 0 0 0 0 -6.1862 4.5685 0.1737 C 0 0 0 0 0 0 -6.1669 5.5395 1.3657 C 0 0 0 0 0 0 -7.2747 6.5418 1.2901 C 0 0 0 0 0 0 -8.4441 6.5159 1.9941 N 0 0 0 0 0 0 -8.6891 5.8067 2.6759 H 0 0 0 0 0 0 -9.2251 7.6186 1.6507 C 0 0 0 0 0 0 -10.4777 8.0351 2.0921 C 0 0 0 0 0 0 -10.9837 9.2258 1.5241 C 0 0 0 0 0 0 -10.2577 9.9493 0.5529 C 0 0 0 0 0 0 -8.9826 9.5163 0.1194 C 0 0 0 0 0 0 -8.4934 8.3438 0.6875 C 0 0 0 0 0 0 -10.8119 11.1344 0.0325 N 0 0 0 0 0 0 -11.2887 12.2797 0.6503 C 0 0 0 0 0 0 -11.7147 13.0984 -0.3736 C 0 0 0 0 0 0 -11.5119 12.4617 -1.6002 N 0 0 0 0 0 0 -10.9798 11.2903 -1.2874 C 0 0 0 0 0 0 -1.5513 -0.7206 0.2772 H 0 0 0 0 0 0 -3.9967 -0.3667 0.5680 H 0 0 0 0 0 0 -1.0093 3.5476 -0.2871 H 0 0 0 0 0 0 0.3851 2.3115 -1.8699 H 0 0 0 0 0 0 1.9854 0.2055 0.5912 H 0 0 0 0 0 0 0.4874 0.0205 1.4410 H 0 0 0 0 0 0 -6.1655 5.1238 -0.7652 H 0 0 0 0 0 0 -7.1091 3.9869 0.1691 H 0 0 0 0 0 0 -6.2319 4.9848 2.3027 H 0 0 0 0 0 0 -5.2149 6.0728 1.3923 H 0 0 0 0 0 0 -11.0552 7.4972 2.8322 H 0 0 0 0 0 0 -11.9549 9.5966 1.8317 H 0 0 0 0 0 0 -8.4297 10.0948 -0.6083 H 0 0 0 0 0 0 -11.2854 12.4314 1.7200 H 0 0 0 0 0 0 -12.1499 14.0872 -0.3251 H 0 0 0 0 0 0 -10.7145 10.5495 -2.0285 H 0 0 0 0 0 0 0.9543 1.7920 -1.2121 N 0 3 0 0 0 0 1.9440 1.7182 -1.3987 H 0 0 0 0 0 0 -7.2986 7.6498 0.4936 N 0 3 0 0 0 0 -6.5445 7.9216 -0.1283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 45 2 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 47 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 28 44 1 0 0 0 32 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03922681 > 31.9677 > 9.71677e-05 > 1 > ZINC03922681-1664 $$$$ ZINC03922681 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -1.7773 0.6172 0.9366 C 0 0 0 0 0 0 -3.0872 0.9605 1.3387 C 0 0 0 0 0 0 -3.7079 2.1251 0.8424 C 0 0 0 0 0 0 -2.9738 2.9408 -0.0695 C 0 0 0 0 0 0 -1.6662 2.6142 -0.4755 C 0 0 0 0 0 0 -1.0685 1.4405 0.0311 C 0 0 0 0 0 0 0.2812 1.0812 -0.3842 C 0 0 0 0 0 0 0.5436 -0.1711 -0.7713 N 0 0 0 0 0 0 -3.8460 3.9752 -0.3611 N 0 0 0 0 0 0 -4.9766 3.7443 0.3322 C 0 0 0 0 0 0 -4.9601 2.6505 1.0901 N 0 0 0 0 0 0 -3.7183 4.7684 -0.9726 H 0 0 0 0 0 0 -6.1354 4.6777 0.2623 C 0 0 0 0 0 0 -6.2095 5.5900 1.4898 C 0 0 0 0 0 0 -7.3046 6.5901 1.3616 C 0 0 0 0 0 0 -8.4717 6.4579 2.0166 N 0 0 0 0 0 0 -8.7034 5.7070 2.6478 H 0 0 0 0 0 0 -9.2577 7.5406 1.6632 C 0 0 0 0 0 0 -10.5509 7.9664 2.0097 C 0 0 0 0 0 0 -11.0493 9.1553 1.4390 C 0 0 0 0 0 0 -10.2616 9.8979 0.5301 C 0 0 0 0 0 0 -8.9588 9.4604 0.1966 C 0 0 0 0 0 0 -8.4395 8.2763 0.7557 C 0 0 0 0 0 0 -7.2120 7.6583 0.5738 N 0 0 0 0 0 0 -10.7854 11.0890 -0.0162 N 0 0 0 0 0 0 -11.4744 12.1402 0.5660 C 0 0 0 0 0 0 -11.7454 13.0177 -0.4610 C 0 0 0 0 0 0 -11.2423 12.5123 -1.6623 N 0 0 0 0 0 0 -10.6861 11.3547 -1.3259 C 0 0 0 0 0 0 -1.3191 -0.2724 1.3464 H 0 0 0 0 0 0 -3.6393 0.3448 2.0349 H 0 0 0 0 0 0 -1.1527 3.2429 -1.1866 H 0 0 0 0 0 0 0.9908 2.9255 -0.0078 H 0 0 0 0 0 0 1.4509 -0.5057 -1.0590 H 0 0 0 0 0 0 -0.2371 -0.8170 -0.8110 H 0 0 0 0 0 0 -6.0610 5.2795 -0.6445 H 0 0 0 0 0 0 -7.0540 4.0965 0.1728 H 0 0 0 0 0 0 -6.3506 4.9969 2.3942 H 0 0 0 0 0 0 -5.2686 6.1275 1.6125 H 0 0 0 0 0 0 -11.1578 7.3995 2.6992 H 0 0 0 0 0 0 -12.0439 9.4995 1.6901 H 0 0 0 0 0 0 -8.3385 10.0298 -0.4767 H 0 0 0 0 0 0 -11.7004 12.1825 1.6208 H 0 0 0 0 0 0 -12.2627 13.9662 -0.4308 H 0 0 0 0 0 0 -10.2106 10.6996 -2.0420 H 0 0 0 0 0 0 1.2376 2.0155 -0.3794 N 0 3 0 0 0 0 2.1930 1.8607 -0.6648 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 46 2 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 29 45 1 0 0 0 33 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03922681 > -31.9848 > 0.000126572 > 1 > ZINC03922681-1665 $$$$ ZINC03923235 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.9985 4.4106 1.0755 C 0 0 0 0 0 0 6.7090 4.1681 0.4506 N 0 0 0 0 0 0 5.8666 3.0834 0.6777 C 0 0 0 0 0 0 5.9419 1.9487 1.5026 C 0 0 0 0 0 0 4.8679 1.0375 1.5115 C 0 0 0 0 0 0 3.7241 1.2455 0.7042 C 0 0 0 0 0 0 3.6828 2.3835 -0.1403 C 0 0 0 0 0 0 4.7392 3.3153 -0.1593 C 0 0 0 0 0 0 4.8827 4.4895 -0.8755 N 0 0 0 0 0 0 6.0656 4.9401 -0.4598 C 0 0 0 0 0 0 6.6199 6.2461 -0.9480 C 0 0 0 0 0 0 5.9994 7.4336 -0.2257 C 0 0 0 0 0 0 4.6446 7.7613 -0.4489 C 0 0 0 0 0 0 4.0486 8.8404 0.2328 C 0 0 0 0 0 0 4.8055 9.6056 1.1476 C 0 0 0 0 0 0 6.1649 9.2851 1.3660 C 0 0 0 0 0 0 6.7591 8.2049 0.6804 C 0 0 0 0 0 0 4.1821 10.7147 1.8666 C 0 0 0 0 0 0 3.4140 11.5912 1.2193 N 0 0 0 0 0 0 2.7064 0.3483 0.7488 N 0 0 0 0 0 0 2.0892 -0.1835 -0.4760 C 0 0 0 0 0 0 3.0428 -0.4785 -1.6495 C 0 0 0 0 0 0 2.1267 -0.4431 -2.8713 C 0 0 0 0 0 0 1.1433 0.6906 -2.5675 C 0 0 0 0 0 0 0.9301 0.6575 -1.0475 C 0 0 0 0 0 0 1.9053 -0.1140 2.2396 S 0 0 0 0 0 0 2.4284 0.7574 3.3001 O 0 0 0 0 0 0 0.4676 -0.1700 1.9450 O 0 0 0 0 0 0 2.5096 -1.8059 2.5232 C 0 0 0 0 0 0 8.0080 5.3944 1.5446 H 0 0 0 0 0 0 8.1976 3.6624 1.8431 H 0 0 0 0 0 0 8.7892 4.3557 0.3265 H 0 0 0 0 0 0 6.7989 1.7792 2.1347 H 0 0 0 0 0 0 4.9182 0.1765 2.1623 H 0 0 0 0 0 0 2.8360 2.5748 -0.7741 H 0 0 0 0 0 0 7.7054 6.2583 -0.8532 H 0 0 0 0 0 0 6.4114 6.3328 -2.0152 H 0 0 0 0 0 0 4.0537 7.1614 -1.1307 H 0 0 0 0 0 0 3.0017 9.0535 0.0632 H 0 0 0 0 0 0 6.7650 9.8679 2.0518 H 0 0 0 0 0 0 7.7994 7.9667 0.8577 H 0 0 0 0 0 0 3.9762 11.6127 3.7198 H 0 0 0 0 0 0 3.3259 11.4987 0.2153 H 0 0 0 0 0 0 2.9390 12.3585 1.6700 H 0 0 0 0 0 0 1.6522 -1.1476 -0.2114 H 0 0 0 0 0 0 3.8081 0.2869 -1.7695 H 0 0 0 0 0 0 3.5558 -1.4344 -1.5385 H 0 0 0 0 0 0 1.5872 -1.3877 -2.9566 H 0 0 0 0 0 0 2.6731 -0.2874 -3.8022 H 0 0 0 0 0 0 0.2089 0.5909 -3.1212 H 0 0 0 0 0 0 1.5908 1.6441 -2.8509 H 0 0 0 0 0 0 -0.0198 0.1765 -0.8079 H 0 0 0 0 0 0 0.8722 1.6601 -0.6254 H 0 0 0 0 0 0 3.5925 -1.7922 2.6037 H 0 0 0 0 0 0 2.0740 -2.1657 3.4531 H 0 0 0 0 0 0 2.1941 -2.4440 1.7024 H 0 0 0 0 0 0 4.3737 10.8607 3.1777 N 0 3 0 0 0 0 4.8862 10.1387 3.6678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 57 2 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 42 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03923235 > -7.17789 > 0.000107381 > 1 > ZINC03923235-1666 $$$$ ZINC03923235 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 7.6853 4.5599 0.1858 C 0 0 0 0 0 0 6.2573 4.4896 -0.1602 N 0 0 0 0 0 0 5.5731 3.3064 0.1297 C 0 0 0 0 0 0 5.9766 2.1151 0.7272 C 0 0 0 0 0 0 4.9885 1.1194 0.8897 C 0 0 0 0 0 0 3.6616 1.3171 0.4476 C 0 0 0 0 0 0 3.2762 2.5238 -0.1811 C 0 0 0 0 0 0 4.2508 3.5079 -0.3160 C 0 0 0 0 0 0 5.4248 5.3967 -0.7547 C 0 0 0 0 0 0 5.7806 6.7803 -1.2263 C 0 0 0 0 0 0 5.5103 7.8850 -0.2073 C 0 0 0 0 0 0 4.7682 9.0285 -0.5812 C 0 0 0 0 0 0 4.5499 10.0747 0.3401 C 0 0 0 0 0 0 5.0766 9.9949 1.6487 C 0 0 0 0 0 0 5.8150 8.8509 2.0268 C 0 0 0 0 0 0 6.0308 7.8047 1.1048 C 0 0 0 0 0 0 4.8710 11.0927 2.5985 C 0 0 0 0 0 0 3.6707 11.6572 2.7336 N 0 0 0 0 0 0 2.7357 0.3657 0.6662 N 0 0 0 0 0 0 2.5508 -0.7335 -0.2933 C 0 0 0 0 0 0 3.7899 -1.1664 -1.0938 C 0 0 0 0 0 0 3.2090 -2.0199 -2.2234 C 0 0 0 0 0 0 1.8021 -1.4623 -2.4944 C 0 0 0 0 0 0 1.5149 -0.4407 -1.3853 C 0 0 0 0 0 0 1.4700 0.6589 1.8287 S 0 0 0 0 0 0 2.1654 1.2474 2.9794 O 0 0 0 0 0 0 0.4624 1.4274 1.0875 O 0 0 0 0 0 0 0.7949 -0.9657 2.3009 C 0 0 0 0 0 0 7.8128 4.3971 1.2574 H 0 0 0 0 0 0 8.2329 3.7949 -0.3679 H 0 0 0 0 0 0 8.0945 5.5365 -0.0718 H 0 0 0 0 0 0 6.9875 1.9549 1.0747 H 0 0 0 0 0 0 5.2427 0.1885 1.3819 H 0 0 0 0 0 0 2.2482 2.6615 -0.4900 H 0 0 0 0 0 0 6.8354 6.8100 -1.5013 H 0 0 0 0 0 0 5.2345 6.9850 -2.1479 H 0 0 0 0 0 0 4.3770 9.1267 -1.5858 H 0 0 0 0 0 0 3.9992 10.9510 0.0230 H 0 0 0 0 0 0 6.2191 8.7652 3.0272 H 0 0 0 0 0 0 6.6094 6.9444 1.4142 H 0 0 0 0 0 0 5.7875 12.2842 4.0198 H 0 0 0 0 0 0 2.8877 11.2766 2.2192 H 0 0 0 0 0 0 3.4906 12.4341 3.3536 H 0 0 0 0 0 0 2.2286 -1.6191 0.2537 H 0 0 0 0 0 0 4.3009 -0.3141 -1.5427 H 0 0 0 0 0 0 4.5145 -1.7180 -0.4931 H 0 0 0 0 0 0 3.1323 -3.0595 -1.8995 H 0 0 0 0 0 0 3.8384 -2.0080 -3.1146 H 0 0 0 0 0 0 1.0692 -2.2709 -2.4770 H 0 0 0 0 0 0 1.7384 -0.9960 -3.4787 H 0 0 0 0 0 0 0.4885 -0.5080 -1.0209 H 0 0 0 0 0 0 1.6512 0.5649 -1.7833 H 0 0 0 0 0 0 1.5920 -1.6072 2.6704 H 0 0 0 0 0 0 0.0716 -0.8073 3.1003 H 0 0 0 0 0 0 0.2796 -1.4206 1.4577 H 0 0 0 0 0 0 5.8832 11.5433 3.3400 N 0 3 0 0 0 0 6.8111 11.1746 3.1766 H 0 0 0 0 0 0 4.1999 4.8000 -0.8505 N 0 3 0 0 0 0 3.3867 5.2432 -1.2591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 58 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 56 2 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 41 56 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03923235 > 49.1706 > 5.70442e-05 > 1 > ZINC03923235-1667 $$$$ ZINC03926462 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.2435 -3.7476 -8.4925 C 0 0 0 0 0 0 4.6682 -2.3375 -8.2881 C 0 0 0 0 0 0 3.7568 -2.2144 -7.0808 C 0 0 0 0 0 0 2.7054 -1.4003 -6.9674 C 0 0 0 0 0 0 1.9213 -1.6013 -5.4188 S 0 0 0 0 0 0 3.0806 -2.8543 -4.9257 C 0 0 0 0 0 0 3.0617 -3.5384 -3.7571 C 0 0 0 0 0 0 4.0793 -4.5113 -3.5301 C 0 0 0 0 0 0 4.9222 -5.3006 -3.4224 N 0 0 0 0 0 0 2.1124 -3.2725 -2.6558 C 0 0 0 0 0 0 1.3683 -4.3160 -2.0789 C 0 0 0 0 0 0 0.4870 -3.9673 -1.0476 C 0 0 0 0 0 0 0.3579 -2.7005 -0.6293 N 0 0 0 0 0 0 1.1047 -1.7981 -1.2377 C 0 0 0 0 0 0 1.9674 -2.0064 -2.2119 N 0 0 0 0 0 0 0.9928 -0.4968 -0.8346 N 0 0 0 0 0 0 0.1093 0.0121 0.2015 C 0 0 0 0 0 0 0.2503 1.5285 0.3870 C 0 0 0 0 0 0 -0.6749 2.0544 1.4675 C 0 0 0 0 0 0 -1.9773 2.4873 1.1345 C 0 0 0 0 0 0 -2.8400 2.9709 2.1387 C 0 0 0 0 0 0 -2.3972 3.0151 3.4746 C 0 0 0 0 0 0 -1.0997 2.5882 3.8147 C 0 0 0 0 0 0 -0.2382 2.1048 2.8096 C 0 0 0 0 0 0 -3.4739 3.6489 4.7574 S 0 0 0 0 0 0 -4.6083 4.3357 4.1259 O 0 0 0 0 0 0 -3.6781 2.6175 5.7819 O 0 0 0 0 0 0 -2.5307 4.8669 5.4747 N 0 0 0 0 0 0 3.9767 -3.0218 -5.9823 N 0 0 0 0 0 0 5.8188 -3.7959 -9.4175 H 0 0 0 0 0 0 5.9127 -4.0345 -7.6812 H 0 0 0 0 0 0 4.4494 -4.4922 -8.5608 H 0 0 0 0 0 0 4.0976 -2.0595 -9.1757 H 0 0 0 0 0 0 5.4732 -1.6068 -8.1986 H 0 0 0 0 0 0 2.3404 -0.6947 -7.6996 H 0 0 0 0 0 0 1.4559 -5.3411 -2.4080 H 0 0 0 0 0 0 -0.1212 -4.7120 -0.5558 H 0 0 0 0 0 0 1.5802 0.1426 -1.3430 H 0 0 0 0 0 0 0.3318 -0.5059 1.1356 H 0 0 0 0 0 0 -0.9186 -0.2434 -0.0601 H 0 0 0 0 0 0 1.2789 1.7826 0.6475 H 0 0 0 0 0 0 0.0317 2.0452 -0.5486 H 0 0 0 0 0 0 -2.3208 2.4473 0.1104 H 0 0 0 0 0 0 -3.8381 3.3041 1.8930 H 0 0 0 0 0 0 -0.7806 2.6321 4.8461 H 0 0 0 0 0 0 0.7551 1.7704 3.0738 H 0 0 0 0 0 0 -2.5121 5.6696 4.8501 H 0 0 0 0 0 0 -2.9611 5.1139 6.3629 H 0 0 0 0 0 0 4.7416 -3.6855 -5.9705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 29 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 3 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03926462 > -103.175 > 0.000122259 > 1 > ZINC03926462-1668 $$$$ ZINC03926485 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 11.8075 13.7569 0.1791 C 0 0 0 0 0 0 11.6070 12.4510 -0.3072 C 0 0 0 0 0 0 10.3012 11.9788 -0.5449 C 0 0 0 0 0 0 9.1875 12.8095 -0.2898 C 0 0 0 0 0 0 9.3948 14.1225 0.1892 C 0 0 0 0 0 0 10.7015 14.5928 0.4250 C 0 0 0 0 0 0 7.8187 12.3269 -0.5483 C 0 0 0 0 0 0 7.4793 11.3722 -1.4219 C 0 0 0 0 0 0 5.7681 11.0261 -1.3679 S 0 0 0 0 0 0 5.5143 12.2056 -0.0680 C 0 0 0 0 0 0 4.3274 12.5063 0.5099 C 0 0 0 0 0 0 4.3101 13.4787 1.5529 C 0 0 0 0 0 0 4.3594 14.2823 2.3864 N 0 0 0 0 0 0 3.0583 11.8149 0.2003 C 0 0 0 0 0 0 1.9051 12.5405 -0.1445 C 0 0 0 0 0 0 0.7501 11.8019 -0.4290 C 0 0 0 0 0 0 0.7400 10.4595 -0.3747 N 0 0 0 0 0 0 1.8772 9.8820 -0.0378 C 0 0 0 0 0 0 3.0193 10.4651 0.2516 N 0 0 0 0 0 0 1.9004 8.5155 0.0252 N 0 0 0 0 0 0 0.8062 7.6361 -0.3360 C 0 0 0 0 0 0 1.0806 6.1828 0.0602 C 0 0 0 0 0 0 -0.0573 5.3336 -0.2511 N 0 0 0 0 0 0 -0.1649 4.0128 -0.0116 C 0 0 0 0 0 0 0.8623 3.2471 0.5893 C 0 0 0 0 0 0 0.6702 1.8643 0.8078 C 0 0 0 0 0 0 -0.5455 1.2656 0.4225 C 0 0 0 0 0 0 -1.5394 2.0675 -0.1724 C 0 0 0 0 0 0 -0.7685 -0.1551 0.6358 C 0 0 0 0 0 0 -0.9441 -1.2827 0.8056 N 0 0 0 0 0 0 6.7551 12.7787 0.2115 N 0 0 0 0 0 0 12.8097 14.1192 0.3592 H 0 0 0 0 0 0 12.4563 11.8110 -0.4986 H 0 0 0 0 0 0 10.1652 10.9729 -0.9130 H 0 0 0 0 0 0 8.5605 14.7846 0.3661 H 0 0 0 0 0 0 10.8568 15.5981 0.7897 H 0 0 0 0 0 0 8.1343 10.8459 -2.1007 H 0 0 0 0 0 0 1.8976 13.6203 -0.1976 H 0 0 0 0 0 0 -0.1729 12.2907 -0.7039 H 0 0 0 0 0 0 2.8171 8.1505 0.2314 H 0 0 0 0 0 0 0.6383 7.7263 -1.4108 H 0 0 0 0 0 0 -0.0963 8.0010 0.1587 H 0 0 0 0 0 0 1.2846 6.1243 1.1308 H 0 0 0 0 0 0 1.9628 5.8117 -0.4640 H 0 0 0 0 0 0 -0.8375 5.8202 -0.6699 H 0 0 0 0 0 0 1.7996 3.6947 0.8901 H 0 0 0 0 0 0 1.4473 1.2675 1.2668 H 0 0 0 0 0 0 -2.5000 1.6800 -0.4952 H 0 0 0 0 0 0 6.9095 13.4445 0.9591 H 0 0 0 0 0 0 -1.3151 3.3930 -0.3646 N 0 3 0 0 0 0 -2.0732 3.9244 -0.8008 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 28 50 2 0 0 0 29 30 3 0 0 0 31 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03926485 > -57.4456 > 0.000100468 > 1 > ZINC03926485-1669 $$$$ ZINC03926836 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.3929 5.4019 4.9462 C 0 0 0 0 0 0 -8.6838 4.9123 4.2618 C 0 0 2 0 0 0 -9.1895 5.7826 3.8378 H 0 0 0 0 0 0 -9.6485 4.2501 5.2305 C 0 0 0 0 0 0 -9.2053 3.2617 6.1400 C 0 0 0 0 0 0 -10.1189 2.6339 7.0080 C 0 0 0 0 0 0 -11.4828 2.9837 6.9754 C 0 0 0 0 0 0 -12.3998 2.3554 7.8430 C 0 0 0 0 0 0 -13.7619 2.7110 7.8071 C 0 0 0 0 0 0 -14.2109 3.6953 6.9058 C 0 0 0 0 0 0 -13.2992 4.3264 6.0373 C 0 0 0 0 0 0 -11.9338 3.9732 6.0680 C 0 0 0 0 0 0 -11.0168 4.6005 5.2007 C 0 0 0 0 0 0 -7.8449 4.5194 1.9378 C 0 0 0 0 0 0 -7.6767 3.4121 0.9213 C 0 0 0 0 0 0 -8.6653 3.1749 -0.0526 C 0 0 0 0 0 0 -8.5011 2.1284 -0.9786 C 0 0 0 0 0 0 -7.3506 1.3010 -0.9431 C 0 0 0 0 0 0 -6.3579 1.5343 0.0417 C 0 0 0 0 0 0 -6.5313 2.5938 0.9593 C 0 0 0 0 0 0 -5.1443 0.7001 0.1318 C 0 0 0 0 0 0 -3.8655 1.2838 0.2526 C 0 0 0 0 0 0 -2.7226 0.4709 0.3698 C 0 0 0 0 0 0 -2.9129 -0.9248 0.3746 C 0 0 0 0 0 0 -4.1210 -1.5064 0.2439 N 0 0 0 0 0 0 -5.2007 -0.7108 0.1140 C 0 0 0 0 0 0 -1.3786 1.1019 0.5666 C 0 0 0 0 0 0 -1.2683 2.1634 1.1684 O 0 0 0 0 0 0 -0.3276 0.5131 0.0076 N 0 0 0 0 0 0 -7.1317 0.2721 -1.8340 O 0 0 0 0 0 0 -8.0733 0.0522 -2.8749 C 0 0 0 0 0 0 -7.6318 6.0667 5.7785 H 0 0 0 0 0 0 -6.7918 4.5862 5.3487 H 0 0 0 0 0 0 -6.7588 5.9712 4.2660 H 0 0 0 0 0 0 -8.1667 2.9695 6.1968 H 0 0 0 0 0 0 -9.7709 1.8831 7.7043 H 0 0 0 0 0 0 -12.0672 1.6007 8.5415 H 0 0 0 0 0 0 -14.4634 2.2299 8.4743 H 0 0 0 0 0 0 -15.2569 3.9675 6.8840 H 0 0 0 0 0 0 -13.6597 5.0822 5.3547 H 0 0 0 0 0 0 -11.3793 5.3571 4.5189 H 0 0 0 0 0 0 -6.8751 4.9800 2.1336 H 0 0 0 0 0 0 -8.4962 5.2979 1.5360 H 0 0 0 0 0 0 -9.5520 3.7906 -0.1140 H 0 0 0 0 0 0 -9.2744 1.9807 -1.7177 H 0 0 0 0 0 0 -5.7653 2.7690 1.7021 H 0 0 0 0 0 0 -3.7603 2.3592 0.2637 H 0 0 0 0 0 0 -2.0772 -1.5996 0.4913 H 0 0 0 0 0 0 -6.1482 -1.2228 0.0313 H 0 0 0 0 0 0 -0.4149 -0.3253 -0.5432 H 0 0 0 0 0 0 0.5695 0.9607 0.1230 H 0 0 0 0 0 0 -9.0527 -0.2170 -2.4774 H 0 0 0 0 0 0 -8.1699 0.9275 -3.5186 H 0 0 0 0 0 0 -7.7330 -0.7761 -3.4966 H 0 0 0 0 0 0 -8.4176 3.9513 3.1729 N 0 3 0 0 0 0 -9.2996 3.5218 2.9297 H 0 0 0 0 0 0 -7.8150 3.2173 3.5146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 55 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 55 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC03926836 > 2_R_55_4_1_3 > -25.1954 > 7.46854e-05 > 1 > 2_R_55_4_1_3 > 2_R_55_4_1_3 > ZINC03926836-1670 $$$$ ZINC03926871 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -4.1916 2.8827 5.7162 C 0 0 0 0 0 0 -2.9332 2.0458 5.8997 C 0 0 0 0 0 0 -2.0185 1.9526 4.8280 C 0 0 0 0 0 0 -0.8424 1.1879 4.9531 C 0 0 0 0 0 0 -0.5660 0.5194 6.1601 C 0 0 0 0 0 0 -1.4723 0.6074 7.2334 C 0 0 0 0 0 0 -2.6582 1.3685 7.1191 C 0 0 0 0 0 0 -3.6306 1.3950 8.2706 C 0 0 0 0 0 0 -4.7525 0.9110 8.1225 O 0 0 0 0 0 0 -3.2215 1.9588 9.4275 N 0 0 0 0 0 0 -1.9570 2.6809 9.6537 C 0 0 0 0 0 0 -2.1001 3.2083 11.0549 C 0 0 0 0 0 0 -3.2626 2.8482 11.5888 C 0 0 0 0 0 0 -4.0748 2.0302 10.6232 C 0 0 0 0 0 0 0.0588 1.0561 3.8227 C 0 0 0 0 0 0 0.7613 0.8970 2.8374 C 0 0 0 0 0 0 1.5136 0.6280 1.5988 C 0 0 0 0 0 0 0.8015 1.1137 0.4083 N 0 0 0 0 0 0 1.4256 2.3114 -0.1733 C 0 0 0 0 0 0 2.1065 2.0981 -1.5176 C 0 0 0 0 0 0 2.7617 0.8830 -1.8172 C 0 0 0 0 0 0 3.3863 0.7023 -3.0666 C 0 0 0 0 0 0 3.3635 1.7367 -4.0215 C 0 0 0 0 0 0 2.7193 2.9530 -3.7250 C 0 0 0 0 0 0 2.0948 3.1340 -2.4755 C 0 0 0 0 0 0 -0.2959 0.5073 -0.1360 C 0 0 0 0 0 0 -0.9126 1.0073 -1.3121 C 0 0 0 0 0 0 -2.0567 0.3921 -1.8560 C 0 0 0 0 0 0 -2.6231 -0.7328 -1.2293 C 0 0 0 0 0 0 -2.0322 -1.2458 -0.0561 C 0 0 0 0 0 0 -0.8723 -0.6378 0.4693 C 0 0 0 0 0 0 -2.6185 -2.3917 0.6291 C 0 0 0 0 0 0 -3.0039 -3.4657 -0.0600 N 0 0 0 0 0 0 -5.0799 2.2501 5.7436 H 0 0 0 0 0 0 -4.2784 3.6291 6.5069 H 0 0 0 0 0 0 -4.1882 3.4126 4.7634 H 0 0 0 0 0 0 -2.2227 2.4681 3.9000 H 0 0 0 0 0 0 0.3328 -0.0717 6.2658 H 0 0 0 0 0 0 -1.2619 0.0732 8.1496 H 0 0 0 0 0 0 -1.0936 2.0185 9.5944 H 0 0 0 0 0 0 -1.8332 3.5008 8.9444 H 0 0 0 0 0 0 -1.3369 3.8000 11.5409 H 0 0 0 0 0 0 -3.6088 3.0966 12.5824 H 0 0 0 0 0 0 -5.0244 2.5215 10.4046 H 0 0 0 0 0 0 -4.2737 1.0356 11.0251 H 0 0 0 0 0 0 1.6953 -0.4445 1.5243 H 0 0 0 0 0 0 2.4993 1.0839 1.7048 H 0 0 0 0 0 0 0.6620 3.0836 -0.2782 H 0 0 0 0 0 0 2.1635 2.7464 0.5025 H 0 0 0 0 0 0 2.7905 0.0866 -1.0883 H 0 0 0 0 0 0 3.8898 -0.2270 -3.2913 H 0 0 0 0 0 0 3.8479 1.6008 -4.9781 H 0 0 0 0 0 0 2.7113 3.7500 -4.4551 H 0 0 0 0 0 0 1.6112 4.0752 -2.2567 H 0 0 0 0 0 0 -0.5232 1.8729 -1.8261 H 0 0 0 0 0 0 -2.5022 0.7989 -2.7536 H 0 0 0 0 0 0 -3.5174 -1.1783 -1.6443 H 0 0 0 0 0 0 -0.4325 -1.0660 1.3566 H 0 0 0 0 0 0 -3.1722 -3.1384 2.4804 H 0 0 0 0 0 0 -2.8126 -3.4919 -1.0535 H 0 0 0 0 0 0 -3.4331 -4.2745 0.3633 H 0 0 0 0 0 0 -2.7776 -2.3744 1.9530 N 0 3 0 0 0 0 -2.5414 -1.5263 2.4547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 62 2 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 59 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03926871 > 28.1994 > 8.91605e-05 > 1 > ZINC03926871-1671 $$$$ ZINC03927481 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.4229 6.6590 1.7163 C 0 0 0 0 0 0 -2.1497 5.4552 1.6694 C 0 0 0 0 0 0 -3.5090 5.4595 1.2949 C 0 0 0 0 0 0 -4.1529 6.6920 1.0366 C 0 0 0 0 0 0 -3.4249 7.8967 1.0866 C 0 0 0 0 0 0 -2.0501 7.8827 1.4024 C 0 0 0 0 0 0 -1.2361 9.1677 1.3754 C 0 0 0 0 0 0 -0.2129 9.0925 0.3424 N 0 0 0 0 0 0 1.1444 8.8690 0.5438 C 0 0 0 0 0 0 1.7301 8.8034 -0.6992 C 0 0 0 0 0 0 0.7514 8.9672 -1.6777 N 0 0 0 0 0 0 -0.3540 9.1786 -0.9911 C 0 0 0 0 0 0 -1.5749 9.3887 -1.5968 N 0 0 0 0 0 0 -4.1568 4.2055 1.1589 N 0 0 0 0 0 0 -4.9602 3.8515 0.1438 C 0 0 0 0 0 0 -5.5588 4.6570 -0.5687 O 0 0 0 0 0 0 -4.9635 2.3537 -0.2163 C 0 0 1 0 0 0 -4.5199 1.7907 0.6071 H 0 0 0 0 0 0 -6.3783 1.8069 -0.4532 C 0 0 0 0 0 0 -6.1413 0.5983 -1.3512 C 0 0 0 0 0 0 -4.9539 1.0249 -2.2141 C 0 0 0 0 0 0 -4.2032 1.9999 -1.4290 N 0 0 0 0 0 0 -2.9538 2.4148 -1.7345 C 0 0 0 0 0 0 -1.8841 1.4969 -1.8146 C 0 0 0 0 0 0 -0.5714 1.9547 -2.0586 C 0 0 0 0 0 0 -0.3178 3.3370 -2.1990 C 0 0 0 0 0 0 0.9935 3.8165 -2.3920 C 0 0 0 0 0 0 1.2129 5.2047 -2.4916 C 0 0 0 0 0 0 -1.1093 5.6538 -2.2240 C 0 0 0 0 0 0 -1.3891 4.2655 -2.1331 C 0 0 0 0 0 0 -2.7015 3.7838 -1.9562 C 0 0 0 0 0 0 -2.0543 6.6017 -2.1159 N 0 0 0 0 0 0 -0.3734 6.6377 1.9750 H 0 0 0 0 0 0 -1.6413 4.5278 1.8916 H 0 0 0 0 0 0 -5.2044 6.7239 0.7841 H 0 0 0 0 0 0 -3.9307 8.8270 0.8698 H 0 0 0 0 0 0 -1.8703 10.0350 1.1877 H 0 0 0 0 0 0 -0.7609 9.3231 2.3448 H 0 0 0 0 0 0 1.5777 8.7696 1.5289 H 0 0 0 0 0 0 2.7662 8.6413 -0.9619 H 0 0 0 0 0 0 -2.2535 9.8690 -1.0199 H 0 0 0 0 0 0 -1.4788 9.8206 -2.5098 H 0 0 0 0 0 0 -3.7490 3.4366 1.6674 H 0 0 0 0 0 0 -6.8915 1.5477 0.4736 H 0 0 0 0 0 0 -6.9992 2.5328 -0.9823 H 0 0 0 0 0 0 -5.8676 -0.2646 -0.7423 H 0 0 0 0 0 0 -7.0181 0.3259 -1.9404 H 0 0 0 0 0 0 -5.3062 1.5100 -3.1264 H 0 0 0 0 0 0 -4.3509 0.1653 -2.5097 H 0 0 0 0 0 0 -2.0676 0.4412 -1.6664 H 0 0 0 0 0 0 0.2366 1.2396 -2.1109 H 0 0 0 0 0 0 1.8320 3.1354 -2.4584 H 0 0 0 0 0 0 2.1896 5.6558 -2.6337 H 0 0 0 0 0 0 -3.5348 4.4649 -1.9769 H 0 0 0 0 0 0 -2.9682 6.3716 -1.7537 H 0 0 0 0 0 0 -1.8036 7.5852 -1.9855 H 0 0 0 0 0 0 0.1680 6.0570 -2.3952 N 0 3 0 0 0 0 0.3794 7.0670 -2.4416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 31 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 57 2 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03927481 > 17_R_22_15_19_18 > 11.5759 > 0.00017626 > 1 > 17_R_22_15_19_18 > 17_R_22_15_19_18 > ZINC03927481-1672 $$$$ ZINC03927481 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -2.8074 8.2574 2.6562 C 0 0 0 0 0 0 -3.0958 6.9222 2.3133 C 0 0 0 0 0 0 -2.5654 6.3498 1.1372 C 0 0 0 0 0 0 -1.7062 7.1288 0.3251 C 0 0 0 0 0 0 -1.4160 8.4639 0.6683 C 0 0 0 0 0 0 -1.9714 9.0377 1.8309 C 0 0 0 0 0 0 -1.6857 10.4901 2.1832 C 0 0 0 0 0 0 -0.5708 10.6518 3.1353 N 0 0 0 0 0 0 0.2976 9.6887 3.5961 C 0 0 0 0 0 0 1.1703 10.3118 4.4552 C 0 0 0 0 0 0 -0.2386 11.8333 3.6834 C 0 0 0 0 0 0 -0.8348 13.0088 3.4778 N 0 0 0 0 0 0 -2.9189 5.0020 0.8507 N 0 0 0 0 0 0 -2.9258 4.3534 -0.3278 C 0 0 0 0 0 0 -2.4997 4.8262 -1.3804 O 0 0 0 0 0 0 -3.4782 2.9074 -0.2970 C 0 0 1 0 0 0 -2.7735 2.2921 0.2647 H 0 0 0 0 0 0 -4.8412 2.8554 0.4216 C 0 0 0 0 0 0 -5.5484 1.6701 -0.2116 C 0 0 0 0 0 0 -5.0509 1.7165 -1.6498 C 0 0 0 0 0 0 -3.6910 2.2505 -1.6015 N 0 0 0 0 0 0 -2.7648 2.0551 -2.5749 C 0 0 0 0 0 0 -1.3801 2.0649 -2.2839 C 0 0 0 0 0 0 -0.4281 1.8450 -3.2974 C 0 0 0 0 0 0 -0.8495 1.6216 -4.6222 C 0 0 0 0 0 0 0.0988 1.4028 -5.6405 C 0 0 0 0 0 0 -0.3409 1.1826 -6.9583 C 0 0 0 0 0 0 -2.6175 1.3944 -6.2939 C 0 0 0 0 0 0 -2.2339 1.6153 -4.9417 C 0 0 0 0 0 0 -3.1787 1.8277 -3.9087 C 0 0 0 0 0 0 -3.8943 1.3761 -6.7122 N 0 0 0 0 0 0 -3.2494 8.6792 3.5483 H 0 0 0 0 0 0 -3.7521 6.3490 2.9533 H 0 0 0 0 0 0 -1.2656 6.7250 -0.5748 H 0 0 0 0 0 0 -0.7761 9.0438 0.0178 H 0 0 0 0 0 0 -1.4455 11.0575 1.2824 H 0 0 0 0 0 0 -2.5777 10.9405 2.6220 H 0 0 0 0 0 0 0.2301 8.6522 3.2865 H 0 0 0 0 0 0 2.0006 9.9190 5.0299 H 0 0 0 0 0 0 -1.6294 13.1282 2.8611 H 0 0 0 0 0 0 -0.5461 13.8747 3.9171 H 0 0 0 0 0 0 -3.3434 4.4902 1.6080 H 0 0 0 0 0 0 -4.7484 2.7460 1.5028 H 0 0 0 0 0 0 -5.4226 3.7593 0.2258 H 0 0 0 0 0 0 -5.2234 0.7442 0.2660 H 0 0 0 0 0 0 -6.6353 1.7248 -0.1334 H 0 0 0 0 0 0 -5.6776 2.3860 -2.2419 H 0 0 0 0 0 0 -5.0903 0.7239 -2.1021 H 0 0 0 0 0 0 -1.0337 2.2400 -1.2763 H 0 0 0 0 0 0 0.6222 1.8563 -3.0469 H 0 0 0 0 0 0 1.1594 1.4003 -5.4227 H 0 0 0 0 0 0 0.3302 1.0050 -7.7934 H 0 0 0 0 0 0 -4.2307 1.8406 -4.1278 H 0 0 0 0 0 0 -4.6644 1.5612 -6.0882 H 0 0 0 0 0 0 -4.1470 1.2367 -7.6793 H 0 0 0 0 0 0 -1.6651 1.1876 -7.2310 N 0 3 0 0 0 0 -1.9293 1.0226 -8.2062 H 0 0 0 0 0 0 0.8105 11.6349 4.4855 N 0 3 0 0 0 0 1.2744 12.3510 5.0333 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 58 1 0 0 0 11 12 1 0 0 0 11 58 2 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 30 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 56 2 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 56 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 56 1 58 1 M END > ZINC03927481 > 16_R_21_14_18_17 > 97.7443 > 7.05108e-05 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC03927481-1673 $$$$ ZINC03928133 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5090 -2.6246 -1.5904 C 0 0 0 0 0 0 -2.1819 -1.7093 -0.5765 C 0 0 0 0 0 0 -1.6813 -0.6247 -0.0716 N 0 0 0 0 0 0 -0.4195 -0.4330 -0.5912 N 0 0 0 0 0 0 0.3349 0.6029 -0.1732 C 0 0 0 0 0 0 1.5505 0.8159 -0.6796 N 0 0 0 0 0 0 -3.5347 -2.0760 -0.1319 C 0 0 0 0 0 0 -3.9624 -3.3500 0.1358 C 0 0 0 0 0 0 -5.2892 -3.3057 0.5457 N 0 0 0 0 0 0 -5.7300 -1.9881 0.5469 C 0 0 0 0 0 0 -4.6330 -1.1820 0.1203 C 0 0 0 0 0 0 -4.8493 0.2162 0.0351 C 0 0 0 0 0 0 -6.0929 0.7955 0.3690 C 0 0 0 0 0 0 -7.1581 -0.0341 0.7791 C 0 0 0 0 0 0 -6.9748 -1.4243 0.8726 C 0 0 0 0 0 0 -6.2340 2.1294 0.2688 N 0 0 0 0 0 0 -7.3984 3.1885 0.9814 S 0 0 0 0 0 0 -6.8399 4.5293 0.7595 O 0 0 0 0 0 0 -8.6987 2.7891 0.4255 O 0 0 0 0 0 0 -7.3261 2.7999 2.7300 C 0 0 0 0 0 0 -8.3503 2.0421 3.3304 C 0 0 0 0 0 0 -8.2722 1.7271 4.7015 C 0 0 0 0 0 0 -7.1758 2.1768 5.4660 C 0 0 0 0 0 0 -6.1563 2.9412 4.8620 C 0 0 0 0 0 0 -6.2312 3.2534 3.4899 C 0 0 0 0 0 0 -7.1028 1.8775 6.7674 N 0 0 0 0 0 0 -6.0885 -4.4580 0.9149 C 0 0 0 0 0 0 -0.6312 -3.1151 -1.1675 H 0 0 0 0 0 0 -2.1841 -3.4166 -1.9175 H 0 0 0 0 0 0 -1.2238 -2.0882 -2.4963 H 0 0 0 0 0 0 -0.0980 -1.1032 -1.2772 H 0 0 0 0 0 0 0.3473 2.2302 1.1366 H 0 0 0 0 0 0 1.9436 0.2191 -1.3954 H 0 0 0 0 0 0 2.1249 1.5888 -0.3727 H 0 0 0 0 0 0 -3.4342 -4.2918 0.0754 H 0 0 0 0 0 0 -4.0386 0.8434 -0.2964 H 0 0 0 0 0 0 -8.1316 0.3775 1.0044 H 0 0 0 0 0 0 -7.7936 -2.0566 1.1812 H 0 0 0 0 0 0 -5.5720 2.6324 -0.2967 H 0 0 0 0 0 0 -9.1902 1.7088 2.7386 H 0 0 0 0 0 0 -9.0599 1.1432 5.1556 H 0 0 0 0 0 0 -5.3157 3.2934 5.4419 H 0 0 0 0 0 0 -5.4615 3.8423 3.0142 H 0 0 0 0 0 0 -6.4560 2.3704 7.3667 H 0 0 0 0 0 0 -7.9104 1.4968 7.2415 H 0 0 0 0 0 0 -6.4343 -4.3518 1.9439 H 0 0 0 0 0 0 -6.9552 -4.5306 0.2565 H 0 0 0 0 0 0 -5.5051 -5.3754 0.8318 H 0 0 0 0 0 0 -0.1378 1.4290 0.7621 N 0 3 0 0 0 0 -1.0586 1.2056 1.1267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 49 2 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 32 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03928133 > -19.7101 > 6.06032e-05 > 1 > ZINC03928133-1674 $$$$ ZINC03928139 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.7007 0.2609 0.1227 C 0 0 0 0 0 0 -2.4576 1.6865 0.5965 C 0 0 0 0 0 0 -1.4933 2.0869 1.3653 N 0 0 0 0 0 0 -0.7213 1.0023 1.7180 N 0 0 0 0 0 0 0.3031 1.1567 2.5809 C 0 0 0 0 0 0 1.0746 0.1238 2.9235 N 0 0 0 0 0 0 -3.3974 2.7216 0.1402 C 0 0 0 0 0 0 -4.7581 2.5744 0.0505 C 0 0 0 0 0 0 -5.2907 3.7851 -0.3663 N 0 0 0 0 0 0 -6.2802 3.9469 -0.5020 H 0 0 0 0 0 0 -4.2973 4.7281 -0.5509 C 0 0 0 0 0 0 -3.0682 4.0709 -0.2483 C 0 0 0 0 0 0 -1.8801 4.8303 -0.3858 C 0 0 0 0 0 0 -1.9066 6.1855 -0.7825 C 0 0 0 0 0 0 -3.1470 6.8077 -1.0437 C 0 0 0 0 0 0 -4.3424 6.0754 -0.9397 C 0 0 0 0 0 0 -0.7395 6.8477 -0.8856 N 0 0 0 0 0 0 -0.3936 8.4458 -1.4439 S 0 0 0 0 0 0 -1.2094 9.3434 -0.6139 O 0 0 0 0 0 0 1.0741 8.5108 -1.4386 O 0 0 0 0 0 0 -0.9832 8.4583 -3.1368 C 0 0 0 0 0 0 -0.3044 7.6999 -4.1081 C 0 0 0 0 0 0 -0.7644 7.6942 -5.4408 C 0 0 0 0 0 0 -1.9086 8.4495 -5.8059 C 0 0 0 0 0 0 -2.5745 9.2057 -4.8188 C 0 0 0 0 0 0 -2.1157 9.2167 -3.4868 C 0 0 0 0 0 0 -2.4289 8.5001 -7.0794 O 0 0 0 0 0 0 -1.7358 7.8219 -8.1172 C 0 0 0 0 0 0 -2.9651 -0.3975 0.9512 H 0 0 0 0 0 0 -3.5264 0.2181 -0.5889 H 0 0 0 0 0 0 -1.8355 -0.1460 -0.4024 H 0 0 0 0 0 0 -0.9733 0.1079 1.3187 H 0 0 0 0 0 0 1.2897 2.5767 3.7555 H 0 0 0 0 0 0 0.9260 -0.8029 2.5470 H 0 0 0 0 0 0 1.8429 0.2293 3.5717 H 0 0 0 0 0 0 -5.3932 1.7237 0.2613 H 0 0 0 0 0 0 -0.9383 4.3493 -0.1807 H 0 0 0 0 0 0 -3.2038 7.8512 -1.3158 H 0 0 0 0 0 0 -5.2855 6.5583 -1.1480 H 0 0 0 0 0 0 0.0990 6.3689 -0.6073 H 0 0 0 0 0 0 0.5684 7.1316 -3.8230 H 0 0 0 0 0 0 -0.2224 7.1048 -6.1643 H 0 0 0 0 0 0 -3.4433 9.7877 -5.0914 H 0 0 0 0 0 0 -2.6237 9.8047 -2.7363 H 0 0 0 0 0 0 -2.2508 7.9904 -9.0630 H 0 0 0 0 0 0 -0.7165 8.1947 -8.2267 H 0 0 0 0 0 0 -1.7114 6.7455 -7.9430 H 0 0 0 0 0 0 0.5510 2.3594 3.1036 N 0 3 0 0 0 0 -0.0826 3.1033 2.8269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 48 2 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 33 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03928139 > -12.5457 > 5.86005e-05 > 1 > ZINC03928139-1675 $$$$ ZINC03928140 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.4962 -2.5747 -1.7349 C 0 0 0 0 0 0 -2.1504 -1.6776 -0.6930 C 0 0 0 0 0 0 -1.6497 -0.5905 -0.1937 N 0 0 0 0 0 0 -0.4069 -0.3765 -0.7491 N 0 0 0 0 0 0 0.3455 0.6662 -0.3441 C 0 0 0 0 0 0 1.5423 0.9007 -0.8847 N 0 0 0 0 0 0 -3.4838 -2.0670 -0.2104 C 0 0 0 0 0 0 -3.8856 -3.3487 0.0608 C 0 0 0 0 0 0 -5.1990 -3.3254 0.5138 N 0 0 0 0 0 0 -5.6571 -2.0140 0.5398 C 0 0 0 0 0 0 -4.5857 -1.1902 0.0827 C 0 0 0 0 0 0 -4.8236 0.2052 0.0137 C 0 0 0 0 0 0 -6.0625 0.7651 0.3938 C 0 0 0 0 0 0 -7.1022 -0.0808 0.8353 C 0 0 0 0 0 0 -6.8975 -1.4692 0.9118 C 0 0 0 0 0 0 -6.2250 2.0972 0.3092 N 0 0 0 0 0 0 -7.3599 3.1351 1.0955 S 0 0 0 0 0 0 -6.8110 4.4822 0.8891 O 0 0 0 0 0 0 -8.6810 2.7482 0.5812 O 0 0 0 0 0 0 -7.2168 2.6966 2.8273 C 0 0 0 0 0 0 -8.2449 1.9765 3.4640 C 0 0 0 0 0 0 -8.1127 1.6198 4.8214 C 0 0 0 0 0 0 -6.9497 1.9846 5.5476 C 0 0 0 0 0 0 -5.9321 2.7099 4.8934 C 0 0 0 0 0 0 -6.0611 3.0688 3.5371 C 0 0 0 0 0 0 -6.7347 1.6756 6.8717 O 0 0 0 0 0 0 -7.7764 1.0266 7.5874 C 0 0 0 0 0 0 -5.9702 -4.4913 0.8997 C 0 0 0 0 0 0 -0.5990 -3.0561 -1.3435 H 0 0 0 0 0 0 -2.1699 -3.3735 -2.0481 H 0 0 0 0 0 0 -1.2466 -2.0267 -2.6444 H 0 0 0 0 0 0 -0.0968 -1.0358 -1.4508 H 0 0 0 0 0 0 0.3755 2.2814 0.9803 H 0 0 0 0 0 0 1.9220 0.3162 -1.6176 H 0 0 0 0 0 0 2.1150 1.6788 -0.5876 H 0 0 0 0 0 0 -3.3467 -4.2826 -0.0236 H 0 0 0 0 0 0 -4.0329 0.8456 -0.3405 H 0 0 0 0 0 0 -8.0719 0.3179 1.0981 H 0 0 0 0 0 0 -7.6969 -2.1147 1.2431 H 0 0 0 0 0 0 -5.5942 2.6139 -0.2792 H 0 0 0 0 0 0 -9.1309 1.7037 2.9089 H 0 0 0 0 0 0 -8.9179 1.0678 5.2821 H 0 0 0 0 0 0 -5.0485 2.9973 5.4444 H 0 0 0 0 0 0 -5.2870 3.6306 3.0363 H 0 0 0 0 0 0 -7.4696 0.8898 8.6243 H 0 0 0 0 0 0 -8.6904 1.6223 7.5908 H 0 0 0 0 0 0 -7.9891 0.0397 7.1744 H 0 0 0 0 0 0 -6.2805 -4.3992 1.9413 H 0 0 0 0 0 0 -6.8586 -4.5690 0.2716 H 0 0 0 0 0 0 -5.3786 -5.4003 0.7870 H 0 0 0 0 0 0 -0.1100 1.4770 0.6127 N 0 3 0 0 0 0 -1.0161 1.2380 1.0030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 51 2 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 33 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03928140 > -11.1785 > 7.62981e-05 > 1 > ZINC03928140-1676 $$$$ ZINC03928151 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4947 -2.5953 -1.5356 C 0 0 0 0 0 0 -2.1764 -1.6842 -0.5235 C 0 0 0 0 0 0 -1.6806 -0.6010 -0.0108 N 0 0 0 0 0 0 -0.4144 -0.4081 -0.5199 N 0 0 0 0 0 0 0.3393 0.6241 -0.0914 C 0 0 0 0 0 0 1.5589 0.8368 -0.5882 N 0 0 0 0 0 0 -3.5325 -2.0551 -0.0920 C 0 0 0 0 0 0 -3.9581 -3.3312 0.1696 C 0 0 0 0 0 0 -5.2901 -3.2929 0.5627 N 0 0 0 0 0 0 -5.7366 -1.9774 0.5590 C 0 0 0 0 0 0 -4.6373 -1.1658 0.1485 C 0 0 0 0 0 0 -4.8586 0.2316 0.0634 C 0 0 0 0 0 0 -6.1100 0.8049 0.3788 C 0 0 0 0 0 0 -7.1775 -0.0304 0.7717 C 0 0 0 0 0 0 -6.9885 -1.4196 0.8676 C 0 0 0 0 0 0 -6.2547 2.1385 0.2785 N 0 0 0 0 0 0 -7.4726 3.1856 0.9154 S 0 0 0 0 0 0 -6.9139 4.5321 0.7340 O 0 0 0 0 0 0 -8.7301 2.7744 0.2764 O 0 0 0 0 0 0 -7.5119 2.7944 2.6645 C 0 0 0 0 0 0 -8.6017 2.0853 3.2084 C 0 0 0 0 0 0 -8.6098 1.7670 4.5821 C 0 0 0 0 0 0 -7.5337 2.1610 5.4032 C 0 0 0 0 0 0 -6.4504 2.8781 4.8560 C 0 0 0 0 0 0 -6.4381 3.1965 3.4824 C 0 0 0 0 0 0 -7.5395 1.7637 7.0801 Cl 0 0 0 0 0 0 -6.0891 -4.4493 0.9198 C 0 0 0 0 0 0 -0.6200 -3.0869 -1.1078 H 0 0 0 0 0 0 -2.1666 -3.3865 -1.8714 H 0 0 0 0 0 0 -1.2027 -2.0553 -2.4373 H 0 0 0 0 0 0 -0.0884 -1.0756 -1.2066 H 0 0 0 0 0 0 0.3473 2.2439 1.2270 H 0 0 0 0 0 0 1.9559 0.2428 -1.3042 H 0 0 0 0 0 0 2.1332 1.6067 -0.2733 H 0 0 0 0 0 0 -3.4255 -4.2708 0.1139 H 0 0 0 0 0 0 -4.0457 0.8625 -0.2559 H 0 0 0 0 0 0 -8.1571 0.3750 0.9807 H 0 0 0 0 0 0 -7.8088 -2.0569 1.1621 H 0 0 0 0 0 0 -5.5821 2.6445 -0.2720 H 0 0 0 0 0 0 -9.4244 1.7923 2.5720 H 0 0 0 0 0 0 -9.4409 1.2233 5.0081 H 0 0 0 0 0 0 -5.6338 3.1845 5.4933 H 0 0 0 0 0 0 -5.6182 3.7497 3.0490 H 0 0 0 0 0 0 -6.4509 -4.3451 1.9435 H 0 0 0 0 0 0 -6.9453 -4.5263 0.2484 H 0 0 0 0 0 0 -5.4999 -5.3637 0.8456 H 0 0 0 0 0 0 -0.1381 1.4464 0.8447 N 0 3 0 0 0 0 -1.0617 1.2235 1.2019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 47 2 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 32 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03928151 > -12.147 > 8.32228e-05 > 1 > ZINC03928151-1677 $$$$ ZINC03930674 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.3221 -1.1723 4.2111 C 0 0 0 0 0 0 -4.7528 -0.7316 2.8118 C 0 0 0 0 0 0 -4.4780 0.6520 2.6746 O 0 0 0 0 0 0 -4.8199 1.1555 1.3944 C 0 0 0 0 0 0 -4.4851 2.6185 1.4098 C 0 0 0 0 0 0 -5.4341 3.5530 1.4506 N 0 0 0 0 0 0 -4.6987 4.7156 1.4857 C 0 0 0 0 0 0 -3.2943 4.4721 1.4410 C 0 0 0 0 0 0 -3.2024 3.0711 1.4079 N 0 0 0 0 0 0 -1.9983 2.2478 1.3921 C 0 0 0 0 0 0 -1.4167 2.0996 -0.0238 C 0 0 0 0 0 0 -0.1150 1.3239 -0.0133 C 0 0 0 0 0 0 1.1186 2.0069 -0.0981 C 0 0 0 0 0 0 2.3282 1.2845 -0.0652 C 0 0 0 0 0 0 2.3011 -0.1173 0.0559 C 0 0 0 0 0 0 1.0758 -0.8070 0.1305 C 0 0 0 0 0 0 -0.1338 -0.0843 0.0965 C 0 0 0 0 0 0 3.8470 -1.0182 0.1042 S 0 0 0 0 0 0 4.6714 -0.5053 1.2051 O 0 0 0 0 0 0 3.5574 -2.4507 -0.0370 O 0 0 0 0 0 0 4.6065 -0.5443 -1.3396 N 0 0 0 0 0 0 -2.3928 5.5694 1.4443 C 0 0 0 0 0 0 -0.9883 5.4129 1.3731 C 0 0 0 0 0 0 -0.1426 6.5389 1.3833 C 0 0 0 0 0 0 -0.6861 7.8339 1.4625 C 0 0 0 0 0 0 -2.0802 8.0081 1.5281 C 0 0 0 0 0 0 -2.9290 6.8836 1.5170 C 0 0 0 0 0 0 -5.1622 6.0488 1.5593 C 0 0 0 0 0 0 -6.4737 6.3134 1.6162 N 0 0 0 0 0 0 -4.8645 -0.6220 4.9803 H 0 0 0 0 0 0 -4.5160 -2.2346 4.3629 H 0 0 0 0 0 0 -3.2564 -1.0029 4.3664 H 0 0 0 0 0 0 -5.8179 -0.9231 2.6705 H 0 0 0 0 0 0 -4.2095 -1.3041 2.0581 H 0 0 0 0 0 0 -5.8851 1.0214 1.1973 H 0 0 0 0 0 0 -4.2631 0.6521 0.6025 H 0 0 0 0 0 0 -2.2161 1.2623 1.8025 H 0 0 0 0 0 0 -1.2737 2.6677 2.0875 H 0 0 0 0 0 0 -1.2498 3.0762 -0.4799 H 0 0 0 0 0 0 -2.1265 1.5829 -0.6713 H 0 0 0 0 0 0 1.1503 3.0833 -0.1860 H 0 0 0 0 0 0 3.2820 1.7898 -0.1244 H 0 0 0 0 0 0 1.0727 -1.8842 0.2203 H 0 0 0 0 0 0 -1.0707 -0.6191 0.1613 H 0 0 0 0 0 0 4.1806 -1.0524 -2.1113 H 0 0 0 0 0 0 5.5943 -0.7799 -1.2655 H 0 0 0 0 0 0 -0.5172 4.4484 1.3027 H 0 0 0 0 0 0 0.9306 6.4100 1.3305 H 0 0 0 0 0 0 -0.0308 8.6941 1.4710 H 0 0 0 0 0 0 -2.4792 9.0107 1.5854 H 0 0 0 0 0 0 -7.1079 5.5227 1.6532 H 0 0 0 0 0 0 -6.8735 7.2235 1.7797 H 0 0 0 0 0 0 -4.2690 7.0626 1.5739 N 0 3 0 0 0 0 -4.5954 8.0272 1.6228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 28 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 53 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03930674 > 8.39848 > 0.000142461 > 1 > ZINC03930674-1678 $$$$ ZINC03931879 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.0016 1.6501 -7.1064 C 0 0 0 0 0 0 -0.2711 2.1415 -6.7599 C 0 0 0 0 0 0 -0.9081 1.6875 -5.5888 C 0 0 0 0 0 0 -0.2742 0.7381 -4.7577 C 0 0 0 0 0 0 1.0033 0.2474 -5.1112 C 0 0 0 0 0 0 1.6383 0.7030 -6.2826 C 0 0 0 0 0 0 -0.9607 0.2591 -3.4934 C 0 0 2 0 0 0 -2.0353 0.4215 -3.6035 H 0 0 0 0 0 0 -0.4387 0.9934 -2.2497 C 0 0 0 0 0 0 -0.3250 0.7182 0.2224 C 0 0 0 0 0 0 -0.8956 -0.0604 1.4183 C 0 0 0 0 0 0 -0.2290 0.3603 2.7109 C 0 0 0 0 0 0 0.8724 -0.3629 3.2146 C 0 0 0 0 0 0 1.5051 0.0498 4.4030 C 0 0 0 0 0 0 1.0542 1.1932 5.0945 C 0 0 0 0 0 0 -0.0645 1.9025 4.5982 C 0 0 0 0 0 0 -0.6998 1.4893 3.4124 C 0 0 0 0 0 0 1.7338 1.5503 6.2874 N 0 0 0 0 0 0 1.8401 2.7545 6.8780 C 0 0 0 0 0 0 1.3071 3.7801 6.4555 O 0 0 0 0 0 0 2.6763 2.8141 8.1637 C 0 0 0 0 0 0 3.9837 2.0749 8.0309 C 0 0 0 0 0 0 5.2356 2.6229 7.8813 C 0 0 0 0 0 0 6.4797 1.4067 7.7667 S 0 0 0 0 0 0 5.2339 0.1838 7.9384 C 0 0 0 0 0 0 4.0038 0.6726 8.0661 N 0 0 0 0 0 0 5.5152 -1.1616 7.9335 N 0 0 0 0 0 0 -0.7599 -1.1197 -3.2473 O 0 0 0 0 0 0 1.4887 1.9978 -8.0072 H 0 0 0 0 0 0 -0.7577 2.8663 -7.3982 H 0 0 0 0 0 0 -1.8869 2.0757 -5.3444 H 0 0 0 0 0 0 1.5078 -0.4811 -4.4919 H 0 0 0 0 0 0 2.6147 0.3258 -6.5543 H 0 0 0 0 0 0 -0.7113 2.0501 -2.2714 H 0 0 0 0 0 0 0.6520 0.9432 -2.2307 H 0 0 0 0 0 0 0.7501 0.5400 0.1527 H 0 0 0 0 0 0 -0.4577 1.7901 0.3820 H 0 0 0 0 0 0 -1.9703 0.1041 1.5138 H 0 0 0 0 0 0 -0.7579 -1.1349 1.2833 H 0 0 0 0 0 0 1.2448 -1.2380 2.7015 H 0 0 0 0 0 0 2.3492 -0.5133 4.7771 H 0 0 0 0 0 0 -0.4532 2.7650 5.1206 H 0 0 0 0 0 0 -1.5507 2.0521 3.0568 H 0 0 0 0 0 0 2.3130 0.8360 6.7155 H 0 0 0 0 0 0 2.8528 3.8597 8.4180 H 0 0 0 0 0 0 2.0831 2.3998 8.9792 H 0 0 0 0 0 0 5.5056 3.6676 7.8305 H 0 0 0 0 0 0 6.4725 -1.4310 8.1052 H 0 0 0 0 0 0 4.8244 -1.7682 8.3476 H 0 0 0 0 0 0 -0.8940 -1.5823 -4.0701 H 0 0 0 0 0 0 -0.9746 0.3290 -1.0459 N 0 3 0 0 0 0 -0.8160 -0.6554 -1.2453 H 0 0 0 0 0 0 -1.9713 0.4761 -0.9990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03931879 > 7_R_28_9_4_8 > -6.71032 > 0.000115019 > 1 > 7_R_28_9_4_8 > 7_R_28_9_4_8 > ZINC03931879-1679 $$$$ ZINC03937181 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.8153 9.8972 -1.3427 C 0 0 0 0 0 0 0.8328 8.7760 -1.0356 C 0 0 0 0 0 0 -0.3721 9.0120 -1.0119 O 0 0 0 0 0 0 1.3624 7.5583 -0.8265 N 0 0 0 0 0 0 0.6683 6.3579 -0.5211 C 0 0 0 0 0 0 1.2147 5.1374 -0.9695 C 0 0 0 0 0 0 0.5584 3.9197 -0.7000 C 0 0 0 0 0 0 -0.6481 3.9090 0.0384 C 0 0 0 0 0 0 -1.1778 5.1253 0.5145 C 0 0 0 0 0 0 -0.5238 6.3408 0.2407 C 0 0 0 0 0 0 -1.5298 2.4030 0.3754 S 0 3 1 0 0 0 -2.4139 2.0470 -1.1306 C 0 0 0 0 0 0 -2.3888 2.9175 -2.2484 C 0 0 0 0 0 0 -3.1103 2.5956 -3.4157 C 0 0 0 0 0 0 -3.8634 1.4073 -3.4734 C 0 0 0 0 0 0 -3.9007 0.5443 -2.3638 C 0 0 0 0 0 0 -3.1836 0.8645 -1.1955 C 0 0 0 0 0 0 -4.5631 1.0777 -4.5927 O 0 0 0 0 0 0 -0.2386 1.1726 0.5015 C 0 0 0 0 0 0 0.3246 0.4255 -0.4809 C 0 0 0 0 0 0 1.3846 -0.5515 -0.1735 C 0 0 0 0 0 0 2.0082 -1.3723 -1.1419 C 0 0 0 0 0 0 3.0141 -2.2794 -0.7540 C 0 0 0 0 0 0 3.4026 -2.3738 0.5962 C 0 0 0 0 0 0 2.7863 -1.5615 1.5664 C 0 0 0 0 0 0 1.7802 -0.6544 1.1792 C 0 0 0 0 0 0 1.1529 0.1666 2.1493 N 0 0 0 0 0 0 1.4564 0.0737 3.1087 H 0 0 0 0 0 0 0.1819 1.0660 1.9041 C 0 0 0 0 0 0 -0.2810 1.7323 2.8251 O 0 0 0 0 0 0 -0.0081 0.5410 -1.7752 O 0 0 0 0 0 0 2.3469 9.6998 -2.2735 H 0 0 0 0 0 0 1.2862 10.8449 -1.4508 H 0 0 0 0 0 0 2.5408 10.0069 -0.5366 H 0 0 0 0 0 0 2.3572 7.4861 -0.9749 H 0 0 0 0 0 0 2.1313 5.1297 -1.5436 H 0 0 0 0 0 0 0.9909 3.0083 -1.0838 H 0 0 0 0 0 0 -2.0920 5.1412 1.0914 H 0 0 0 0 0 0 -0.9508 7.2593 0.6213 H 0 0 0 0 0 0 -1.8289 3.8403 -2.2436 H 0 0 0 0 0 0 -3.0812 3.2670 -4.2627 H 0 0 0 0 0 0 -4.4846 -0.3650 -2.4129 H 0 0 0 0 0 0 -3.2252 0.1879 -0.3539 H 0 0 0 0 0 0 -4.5424 1.7117 -5.2947 H 0 0 0 0 0 0 1.7375 -1.3313 -2.1861 H 0 0 0 0 0 0 3.4912 -2.9084 -1.4934 H 0 0 0 0 0 0 4.1747 -3.0727 0.8877 H 0 0 0 0 0 0 3.0936 -1.6459 2.5995 H 0 0 0 0 0 0 0.4819 -0.1098 -2.2617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 49 1 0 0 0 M CHG 1 11 1 M END > ZINC03937181 > 11_S_19_12_8 > 27.0342 > 9.36852e-05 > 1 > 11_S_19_12_8 > 11_S_19_12_8 > ZINC03937181-1680 $$$$ ZINC03937577 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0993 0.1606 2.5831 C 0 0 0 0 0 0 2.4509 0.1648 2.9767 C 0 0 0 0 0 0 3.3767 0.9803 2.2977 C 0 0 0 0 0 0 2.9541 1.7992 1.2313 C 0 0 0 0 0 0 1.5954 1.7830 0.8150 C 0 0 0 0 0 0 0.6754 0.9634 1.5057 C 0 0 0 0 0 0 1.0928 2.6223 -0.3520 C 0 0 0 0 0 0 0.2798 3.7069 0.0650 O 0 0 0 0 0 0 3.9230 2.5922 0.5736 N 0 0 0 0 0 0 4.7803 2.2566 -0.4687 C 0 0 0 0 0 0 5.4819 3.4023 -0.7531 C 0 0 0 0 0 0 5.0602 4.4190 0.1034 N 0 0 0 0 0 0 4.1360 3.8894 0.8957 C 0 0 0 0 0 0 3.3358 4.8370 2.1721 S 0 3 1 0 0 0 2.4992 6.0584 1.1183 C 0 0 0 0 0 0 1.4813 6.9061 1.8943 C 0 0 0 0 0 0 0.7696 7.9284 1.0051 C 0 0 0 0 0 0 -0.1245 8.6552 1.8311 O 0 0 0 0 0 0 -0.8984 9.6356 1.2521 C 0 0 0 0 0 0 -0.8695 9.9693 -0.1242 C 0 0 0 0 0 0 -1.7019 10.9884 -0.6237 C 0 0 0 0 0 0 -2.5768 11.6991 0.2185 C 0 0 0 0 0 0 -2.6008 11.3618 1.5955 C 0 0 0 0 0 0 -1.7704 10.3415 2.1030 C 0 0 0 0 0 0 -3.4718 12.0674 2.4476 C 0 0 0 0 0 0 -4.2825 13.0769 1.8987 C 0 0 0 0 0 0 -4.1894 13.3391 0.5217 C 0 0 0 0 0 0 -4.9627 14.3090 -0.0307 O 0 0 0 0 0 0 -3.3596 12.6674 -0.2927 N 0 0 0 0 0 0 -5.5122 14.7547 0.5907 H 0 0 0 0 0 0 2.0560 4.0071 2.9266 O 0 0 0 0 0 0 0.3875 -0.4699 3.1012 H 0 0 0 0 0 0 2.7787 -0.4651 3.7923 H 0 0 0 0 0 0 4.4172 0.9715 2.5865 H 0 0 0 0 0 0 -0.3626 0.9417 1.2054 H 0 0 0 0 0 0 0.5191 1.9868 -1.0282 H 0 0 0 0 0 0 1.9200 3.0116 -0.9459 H 0 0 0 0 0 0 -0.6161 3.4051 0.1519 H 0 0 0 0 0 0 4.8282 1.2734 -0.9240 H 0 0 0 0 0 0 6.2463 3.5730 -1.4995 H 0 0 0 0 0 0 3.2628 6.6936 0.6683 H 0 0 0 0 0 0 2.0127 5.5400 0.2947 H 0 0 0 0 0 0 0.7288 6.2590 2.3466 H 0 0 0 0 0 0 1.9791 7.4271 2.7128 H 0 0 0 0 0 0 1.4959 8.6029 0.5480 H 0 0 0 0 0 0 0.2237 7.4164 0.2103 H 0 0 0 0 0 0 -0.2215 9.4635 -0.8225 H 0 0 0 0 0 0 -1.6833 11.2461 -1.6717 H 0 0 0 0 0 0 -1.7981 10.0942 3.1533 H 0 0 0 0 0 0 -3.5210 11.8428 3.5026 H 0 0 0 0 0 0 -4.9577 13.6301 2.5353 H 0 0 0 0 0 0 2.1701 4.1506 3.8547 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 26 2 0 0 0 26 51 1 0 0 0 26 27 1 0 0 0 27 29 2 0 0 0 27 28 1 0 0 0 28 30 1 0 0 0 31 52 1 0 0 0 M CHG 1 14 1 M END > ZINC03937577 > -7.04896 > 0.000106883 > 1 > 14_R_31_13_15 > 14_R_31_13_15 > ZINC03937577-1681 $$$$ ZINC03937577 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.8808 4.0531 3.8216 C 0 0 0 0 0 0 3.8278 4.6354 2.9610 C 0 0 0 0 0 0 4.0380 4.0931 1.6805 C 0 0 0 0 0 0 3.2950 2.9693 1.2556 C 0 0 0 0 0 0 2.3574 2.3589 2.1307 C 0 0 0 0 0 0 2.1559 2.9189 3.4108 C 0 0 0 0 0 0 1.5844 1.0973 1.7626 C 0 0 0 0 0 0 0.8135 1.2361 0.5817 O 0 0 0 0 0 0 3.4930 2.5052 -0.0597 N 0 0 0 0 0 0 4.5549 1.7265 -0.4617 C 0 0 0 0 0 0 4.4100 1.5073 -1.8100 C 0 0 0 0 0 0 2.7088 2.7621 -1.1242 C 0 0 0 0 0 0 1.2066 3.7231 -1.1984 S 0 3 1 0 0 0 1.3355 5.2118 -0.1542 C 0 0 0 0 0 0 0.1251 6.1404 -0.3241 C 0 0 0 0 0 0 0.1740 7.3581 0.6035 C 0 0 0 0 0 0 -1.0057 8.1031 0.3643 O 0 0 0 0 0 0 -1.2084 9.2566 1.0888 C 0 0 0 0 0 0 -0.3098 9.7568 2.0631 C 0 0 0 0 0 0 -0.6048 10.9454 2.7552 C 0 0 0 0 0 0 -1.7865 11.6671 2.5039 C 0 0 0 0 0 0 -2.6820 11.1634 1.5269 C 0 0 0 0 0 0 -2.3938 9.9720 0.8294 C 0 0 0 0 0 0 -3.8668 11.8797 1.2679 C 0 0 0 0 0 0 -4.1118 13.0623 1.9886 C 0 0 0 0 0 0 -3.1647 13.4810 2.9378 C 0 0 0 0 0 0 -3.3785 14.6189 3.6467 O 0 0 0 0 0 0 -2.0345 12.7991 3.1858 N 0 0 0 0 0 0 -4.1795 15.0632 3.4263 H 0 0 0 0 0 0 1.0151 4.3791 -2.7563 O 0 0 0 0 0 0 2.7273 4.4632 4.8124 H 0 0 0 0 0 0 4.3998 5.4918 3.2959 H 0 0 0 0 0 0 4.7783 4.5530 1.0390 H 0 0 0 0 0 0 1.4544 2.4730 4.1045 H 0 0 0 0 0 0 0.9146 0.8200 2.5795 H 0 0 0 0 0 0 2.2826 0.2661 1.6479 H 0 0 0 0 0 0 0.1901 0.5105 0.5880 H 0 0 0 0 0 0 5.3273 1.3903 0.2263 H 0 0 0 0 0 0 5.0301 0.9501 -2.5070 H 0 0 0 0 0 0 1.4037 4.9069 0.8895 H 0 0 0 0 0 0 2.2542 5.7449 -0.4011 H 0 0 0 0 0 0 0.0605 6.4919 -1.3550 H 0 0 0 0 0 0 -0.7959 5.5896 -0.1270 H 0 0 0 0 0 0 0.2150 7.0391 1.6467 H 0 0 0 0 0 0 1.0567 7.9637 0.3897 H 0 0 0 0 0 0 0.6139 9.2565 2.3050 H 0 0 0 0 0 0 0.0745 11.3338 3.4990 H 0 0 0 0 0 0 -3.0865 9.6027 0.0884 H 0 0 0 0 0 0 -4.5782 11.5350 0.5323 H 0 0 0 0 0 0 -5.0148 13.6274 1.8056 H 0 0 0 0 0 0 0.1127 4.2302 -3.0145 H 0 0 0 0 0 0 3.2660 2.1644 -2.1864 N 0 3 0 0 0 0 2.9016 2.2167 -3.1343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 52 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 25 2 0 0 0 25 50 1 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 13 1 52 1 M END > ZINC03937577 > 20.6738 > 6.29375e-05 > 1 > 13_R_30_12_14 > 13_R_30_12_14 > ZINC03937577-1682 $$$$ ZINC03937577 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0993 0.1606 2.5831 C 0 0 0 0 0 0 2.4509 0.1648 2.9767 C 0 0 0 0 0 0 3.3767 0.9803 2.2977 C 0 0 0 0 0 0 2.9541 1.7992 1.2313 C 0 0 0 0 0 0 1.5954 1.7830 0.8150 C 0 0 0 0 0 0 0.6754 0.9634 1.5057 C 0 0 0 0 0 0 1.0928 2.6223 -0.3520 C 0 0 0 0 0 0 0.2798 3.7069 0.0650 O 0 0 0 0 0 0 3.9230 2.5922 0.5736 N 0 0 0 0 0 0 4.7803 2.2566 -0.4687 C 0 0 0 0 0 0 5.4819 3.4023 -0.7531 C 0 0 0 0 0 0 5.0602 4.4190 0.1034 N 0 0 0 0 0 0 4.1360 3.8894 0.8957 C 0 0 0 0 0 0 3.3358 4.8370 2.1721 S 0 3 1 0 0 0 2.4992 6.0584 1.1183 C 0 0 0 0 0 0 1.4813 6.9061 1.8943 C 0 0 0 0 0 0 0.7696 7.9284 1.0051 C 0 0 0 0 0 0 -0.1245 8.6552 1.8311 O 0 0 0 0 0 0 -0.8984 9.6356 1.2521 C 0 0 0 0 0 0 -0.8695 9.9693 -0.1242 C 0 0 0 0 0 0 -1.7019 10.9884 -0.6237 C 0 0 0 0 0 0 -2.5768 11.6991 0.2185 C 0 0 0 0 0 0 -2.6008 11.3618 1.5955 C 0 0 0 0 0 0 -1.7704 10.3415 2.1030 C 0 0 0 0 0 0 -3.4718 12.0674 2.4476 C 0 0 0 0 0 0 -4.2825 13.0769 1.8987 C 0 0 0 0 0 0 -4.1894 13.3391 0.5217 C 0 0 0 0 0 0 -4.9627 14.3090 -0.0307 O 0 0 0 0 0 0 -3.3596 12.6674 -0.2927 N 0 0 0 0 0 0 -5.5122 14.7547 0.5907 H 0 0 0 0 0 0 2.0560 4.0071 2.9266 O 0 0 0 0 0 0 0.3875 -0.4699 3.1012 H 0 0 0 0 0 0 2.7787 -0.4651 3.7923 H 0 0 0 0 0 0 4.4172 0.9715 2.5865 H 0 0 0 0 0 0 -0.3626 0.9417 1.2054 H 0 0 0 0 0 0 0.5191 1.9868 -1.0282 H 0 0 0 0 0 0 1.9200 3.0116 -0.9459 H 0 0 0 0 0 0 -0.6161 3.4051 0.1519 H 0 0 0 0 0 0 4.8282 1.2734 -0.9240 H 0 0 0 0 0 0 6.2463 3.5730 -1.4995 H 0 0 0 0 0 0 3.2628 6.6936 0.6683 H 0 0 0 0 0 0 2.0127 5.5400 0.2947 H 0 0 0 0 0 0 0.7288 6.2590 2.3466 H 0 0 0 0 0 0 1.9791 7.4271 2.7128 H 0 0 0 0 0 0 1.4959 8.6029 0.5480 H 0 0 0 0 0 0 0.2237 7.4164 0.2103 H 0 0 0 0 0 0 -0.2215 9.4635 -0.8225 H 0 0 0 0 0 0 -1.6833 11.2461 -1.6717 H 0 0 0 0 0 0 -1.7981 10.0942 3.1533 H 0 0 0 0 0 0 -3.5210 11.8428 3.5026 H 0 0 0 0 0 0 -4.9577 13.6301 2.5353 H 0 0 0 0 0 0 2.1701 4.1506 3.8547 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 26 2 0 0 0 26 51 1 0 0 0 26 27 1 0 0 0 27 29 2 0 0 0 27 28 1 0 0 0 28 30 1 0 0 0 31 52 1 0 0 0 M CHG 1 14 1 M END > ZINC03937577 > -7.04896 > 0.000106883 > 1 > 14_R_31_13_15 > 14_R_31_13_15 > ZINC03937577-1683 $$$$ ZINC03937577 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.8447 4.0300 3.8732 C 0 0 0 0 0 0 3.8154 4.6177 3.0433 C 0 0 0 0 0 0 4.0579 4.0869 1.7637 C 0 0 0 0 0 0 3.3237 2.9692 1.3088 C 0 0 0 0 0 0 2.3617 2.3532 2.1531 C 0 0 0 0 0 0 2.1278 2.9019 3.4326 C 0 0 0 0 0 0 1.5958 1.0970 1.7530 C 0 0 0 0 0 0 0.8562 1.2490 0.5539 O 0 0 0 0 0 0 3.5559 2.5160 -0.0046 N 0 0 0 0 0 0 4.6260 1.7375 -0.3849 C 0 0 0 0 0 0 4.5164 1.5300 -1.7384 C 0 0 0 0 0 0 2.8013 2.7844 -1.0874 C 0 0 0 0 0 0 1.3034 3.7494 -1.1927 S 0 3 1 0 0 0 1.4077 5.2350 -0.1397 C 0 0 0 0 0 0 0.1978 6.1602 -0.3337 C 0 0 0 0 0 0 0.2190 7.3850 0.5870 C 0 0 0 0 0 0 -0.9648 8.1120 0.3149 O 0 0 0 0 0 0 -1.2020 9.2742 1.0172 C 0 0 0 0 0 0 -0.3282 9.8069 2.0008 C 0 0 0 0 0 0 -0.6506 11.0037 2.6721 C 0 0 0 0 0 0 -1.8483 11.6763 2.3652 C 0 0 0 0 0 0 -2.7212 11.1561 1.3907 C 0 0 0 0 0 0 -2.3979 9.9609 0.7209 C 0 0 0 0 0 0 -3.9483 11.9106 1.1245 C 0 0 0 0 0 0 -4.2249 13.0528 1.7876 C 0 0 0 0 0 0 -3.3199 13.5953 2.8013 C 0 0 0 0 0 0 -3.5294 14.6258 3.4290 O 0 0 0 0 0 0 -2.1990 12.8816 3.0245 N 0 0 0 0 0 0 -1.5753 13.2557 3.7215 H 0 0 0 0 0 0 1.1497 4.4116 -2.7521 O 0 0 0 0 0 0 2.6665 4.4307 4.8637 H 0 0 0 0 0 0 4.3811 5.4689 3.4014 H 0 0 0 0 0 0 4.8164 4.5502 1.1464 H 0 0 0 0 0 0 1.4073 2.4511 4.1033 H 0 0 0 0 0 0 0.9044 0.8134 2.5495 H 0 0 0 0 0 0 2.2951 0.2653 1.6484 H 0 0 0 0 0 0 0.2320 0.5242 0.5363 H 0 0 0 0 0 0 5.3789 1.3928 0.3204 H 0 0 0 0 0 0 5.1530 0.9766 -2.4233 H 0 0 0 0 0 0 1.4547 4.9271 0.9043 H 0 0 0 0 0 0 2.3299 5.7710 -0.3659 H 0 0 0 0 0 0 0.1508 6.5062 -1.3674 H 0 0 0 0 0 0 -0.7241 5.6053 -0.1526 H 0 0 0 0 0 0 0.2416 7.0761 1.6338 H 0 0 0 0 0 0 1.0989 7.9987 0.3855 H 0 0 0 0 0 0 0.5984 9.3223 2.2636 H 0 0 0 0 0 0 0.0224 11.4003 3.4188 H 0 0 0 0 0 0 -3.0719 9.5678 -0.0259 H 0 0 0 0 0 0 -4.6337 11.5328 0.3805 H 0 0 0 0 0 0 -5.1363 13.5917 1.5733 H 0 0 0 0 0 0 0.2554 4.2588 -3.0352 H 0 0 0 0 0 0 3.3846 2.1937 -2.1395 N 0 3 0 0 0 0 3.0453 2.2541 -3.0962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 52 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 13 1 52 1 M END > ZINC03937577 > 66.1498 > 8.71471e-05 > 1 > 13_R_30_12_14 > 13_R_30_12_14 > ZINC03937577-1684 $$$$ ZINC03937577 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.8447 4.0300 3.8732 C 0 0 0 0 0 0 3.8154 4.6177 3.0433 C 0 0 0 0 0 0 4.0579 4.0869 1.7637 C 0 0 0 0 0 0 3.3237 2.9692 1.3088 C 0 0 0 0 0 0 2.3617 2.3532 2.1531 C 0 0 0 0 0 0 2.1278 2.9019 3.4326 C 0 0 0 0 0 0 1.5958 1.0970 1.7530 C 0 0 0 0 0 0 0.8562 1.2490 0.5539 O 0 0 0 0 0 0 3.5559 2.5160 -0.0046 N 0 0 0 0 0 0 4.6260 1.7375 -0.3849 C 0 0 0 0 0 0 4.5164 1.5300 -1.7384 C 0 0 0 0 0 0 2.8013 2.7844 -1.0874 C 0 0 0 0 0 0 1.3034 3.7494 -1.1927 S 0 3 1 0 0 0 1.4077 5.2350 -0.1397 C 0 0 0 0 0 0 0.1978 6.1602 -0.3337 C 0 0 0 0 0 0 0.2190 7.3850 0.5870 C 0 0 0 0 0 0 -0.9648 8.1120 0.3149 O 0 0 0 0 0 0 -1.2020 9.2742 1.0172 C 0 0 0 0 0 0 -0.3282 9.8069 2.0008 C 0 0 0 0 0 0 -0.6506 11.0037 2.6721 C 0 0 0 0 0 0 -1.8483 11.6763 2.3652 C 0 0 0 0 0 0 -2.7212 11.1561 1.3907 C 0 0 0 0 0 0 -2.3979 9.9609 0.7209 C 0 0 0 0 0 0 -3.9483 11.9106 1.1245 C 0 0 0 0 0 0 -4.2249 13.0528 1.7876 C 0 0 0 0 0 0 -3.3199 13.5953 2.8013 C 0 0 0 0 0 0 -3.5294 14.6258 3.4290 O 0 0 0 0 0 0 -2.1990 12.8816 3.0245 N 0 0 0 0 0 0 -1.5753 13.2557 3.7215 H 0 0 0 0 0 0 1.1497 4.4116 -2.7521 O 0 0 0 0 0 0 2.6665 4.4307 4.8637 H 0 0 0 0 0 0 4.3811 5.4689 3.4014 H 0 0 0 0 0 0 4.8164 4.5502 1.1464 H 0 0 0 0 0 0 1.4073 2.4511 4.1033 H 0 0 0 0 0 0 0.9044 0.8134 2.5495 H 0 0 0 0 0 0 2.2951 0.2653 1.6484 H 0 0 0 0 0 0 0.2320 0.5242 0.5363 H 0 0 0 0 0 0 5.3789 1.3928 0.3204 H 0 0 0 0 0 0 5.1530 0.9766 -2.4233 H 0 0 0 0 0 0 1.4547 4.9271 0.9043 H 0 0 0 0 0 0 2.3299 5.7710 -0.3659 H 0 0 0 0 0 0 0.1508 6.5062 -1.3674 H 0 0 0 0 0 0 -0.7241 5.6053 -0.1526 H 0 0 0 0 0 0 0.2416 7.0761 1.6338 H 0 0 0 0 0 0 1.0989 7.9987 0.3855 H 0 0 0 0 0 0 0.5984 9.3223 2.2636 H 0 0 0 0 0 0 0.0224 11.4003 3.4188 H 0 0 0 0 0 0 -3.0719 9.5678 -0.0259 H 0 0 0 0 0 0 -4.6337 11.5328 0.3805 H 0 0 0 0 0 0 -5.1363 13.5917 1.5733 H 0 0 0 0 0 0 0.2554 4.2588 -3.0352 H 0 0 0 0 0 0 3.3846 2.1937 -2.1395 N 0 3 0 0 0 0 3.0453 2.2541 -3.0962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 52 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 13 1 52 1 M END > ZINC03937577 > 66.1498 > 8.71471e-05 > 1 > 13_R_30_12_14 > 13_R_30_12_14 > ZINC03937577-1685 $$$$ ZINC03938248 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.3091 -0.4567 2.1914 C 0 0 0 0 0 0 2.7524 0.5292 1.2875 C 0 0 0 0 0 0 1.9634 1.6699 1.0302 C 0 0 0 0 0 0 0.7153 1.7987 1.6763 C 0 0 0 0 0 0 0.2511 0.8112 2.5692 C 0 0 0 0 0 0 1.0667 -0.3122 2.8379 C 0 0 0 0 0 0 -0.9754 1.0075 3.2136 N 0 0 0 0 0 0 -1.9354 0.1555 3.0460 C 0 0 0 0 0 0 -3.2009 0.3915 3.7521 C 0 0 0 0 0 0 -4.1321 -0.5142 4.2005 C 0 0 0 0 0 0 -5.2457 0.0886 4.8576 C 0 0 0 0 0 0 -5.1549 1.4539 4.9113 C 0 0 0 0 0 0 -3.6904 2.0250 4.1586 S 0 0 0 0 0 0 -1.9347 -0.9604 2.2330 N 0 0 0 0 0 0 2.4357 2.7128 0.0962 C 0 0 0 0 0 0 3.4973 2.6979 -0.7872 C 0 0 0 0 0 0 3.5067 3.9320 -1.4166 N 0 0 0 0 0 0 4.1710 4.2306 -2.1187 H 0 0 0 0 0 0 2.4928 4.6408 -0.9184 C 0 0 0 0 0 0 1.8061 3.9600 -0.0037 N 0 0 0 0 0 0 2.1601 6.0391 -1.3104 C 0 0 0 0 0 0 0.2764 7.5532 -0.5262 C 0 0 0 0 0 0 0.5012 8.6133 -1.4831 C 0 0 0 0 0 0 -0.4304 9.2295 -2.2819 C 0 0 0 0 0 0 0.1247 10.2566 -3.1015 C 0 0 0 0 0 0 1.4718 10.4184 -2.9113 C 0 0 0 0 0 0 2.0889 9.3112 -1.7170 S 0 0 0 0 0 0 -0.7552 7.6672 0.3241 N 0 0 0 0 0 0 2.9284 -1.3174 2.3991 H 0 0 0 0 0 0 3.7101 0.4181 0.8033 H 0 0 0 0 0 0 0.1062 2.6675 1.4846 H 0 0 0 0 0 0 0.7423 -1.0602 3.5491 H 0 0 0 0 0 0 -4.0488 -1.5850 4.0897 H 0 0 0 0 0 0 -6.0589 -0.4942 5.2673 H 0 0 0 0 0 0 -5.8475 2.1563 5.3533 H 0 0 0 0 0 0 -2.7421 -1.5470 2.0931 H 0 0 0 0 0 0 -1.1401 -1.2227 1.6715 H 0 0 0 0 0 0 4.2268 1.9298 -1.0129 H 0 0 0 0 0 0 3.0291 6.6764 -1.1477 H 0 0 0 0 0 0 1.8815 6.0731 -2.3640 H 0 0 0 0 0 0 -1.4811 8.9785 -2.3180 H 0 0 0 0 0 0 -0.4747 10.8352 -3.7923 H 0 0 0 0 0 0 2.1362 11.1246 -3.3957 H 0 0 0 0 0 0 -0.9758 6.9629 1.0152 H 0 0 0 0 0 0 -1.3069 8.5155 0.3087 H 0 0 0 0 0 0 1.0415 6.4511 -0.4616 N 0 3 0 0 0 0 0.8607 5.6686 0.1676 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 46 2 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03938248 > 6.72513 > 0.000112316 > 1 > ZINC03938248-1686 $$$$ ZINC03938248 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.5264 1.3802 3.1445 C 0 0 0 0 0 0 2.7636 1.9777 1.8913 C 0 0 0 0 0 0 1.6854 2.3718 1.0675 C 0 0 0 0 0 0 0.3692 2.1225 1.5159 C 0 0 0 0 0 0 0.1182 1.5179 2.7606 C 0 0 0 0 0 0 1.2083 1.1651 3.5870 C 0 0 0 0 0 0 -1.2146 1.3757 3.1557 N 0 0 0 0 0 0 -1.6769 0.2242 3.5273 C 0 0 0 0 0 0 -3.0730 0.1568 3.9777 C 0 0 0 0 0 0 -3.9614 -0.8903 3.9182 C 0 0 0 0 0 0 -5.2443 -0.5830 4.4615 C 0 0 0 0 0 0 -5.3296 0.7021 4.9267 C 0 0 0 0 0 0 -3.8319 1.5628 4.6997 S 0 0 0 0 0 0 -1.0085 -0.9828 3.5652 N 0 0 0 0 0 0 1.9111 3.0607 -0.2124 C 0 0 0 0 0 0 3.0195 3.0573 -1.0159 C 0 0 0 0 0 0 2.7155 3.8853 -2.0720 N 0 0 0 0 0 0 3.3515 4.0782 -2.8431 H 0 0 0 0 0 0 1.4755 4.3930 -1.9330 C 0 0 0 0 0 0 0.7938 5.3542 -2.8751 C 0 0 0 0 0 0 -0.3367 7.3120 -1.7275 C 0 0 0 0 0 0 0.8867 8.0261 -1.4387 C 0 0 0 0 0 0 1.1970 9.3180 -1.7862 C 0 0 0 0 0 0 2.4787 9.7319 -1.3176 C 0 0 0 0 0 0 3.1255 8.7567 -0.6053 C 0 0 0 0 0 0 2.1691 7.3075 -0.4881 S 0 0 0 0 0 0 -1.4934 7.9133 -1.4046 N 0 0 0 0 0 0 3.3554 1.1038 3.7819 H 0 0 0 0 0 0 3.7864 2.1523 1.5906 H 0 0 0 0 0 0 -0.4855 2.3917 0.9152 H 0 0 0 0 0 0 1.0360 0.7413 4.5676 H 0 0 0 0 0 0 -3.7392 -1.8627 3.5046 H 0 0 0 0 0 0 -6.0474 -1.3065 4.4929 H 0 0 0 0 0 0 -6.1738 1.1935 5.3913 H 0 0 0 0 0 0 -1.4017 -1.8118 3.9857 H 0 0 0 0 0 0 -0.0298 -1.0746 3.3446 H 0 0 0 0 0 0 3.9667 2.5360 -0.9099 H 0 0 0 0 0 0 1.5500 6.0531 -3.2372 H 0 0 0 0 0 0 0.4653 4.7649 -3.7331 H 0 0 0 0 0 0 0.5643 9.9814 -2.3603 H 0 0 0 0 0 0 2.8748 10.7219 -1.5082 H 0 0 0 0 0 0 4.0974 8.8215 -0.1264 H 0 0 0 0 0 0 -2.4224 7.5560 -1.5897 H 0 0 0 0 0 0 -1.4443 8.8165 -0.9391 H 0 0 0 0 0 0 -0.3636 6.0952 -2.3225 N 0 3 0 0 0 0 -1.2611 5.7064 -2.5819 H 0 0 0 0 0 0 0.9835 3.8806 -0.7932 N 0 3 0 0 0 0 0.0758 4.0612 -0.3794 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 2 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 45 2 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03938248 > 91.4023 > 0.000129289 > 1 > ZINC03938248-1687 $$$$ ZINC03938248 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.9397 -0.5123 1.3654 C 0 0 0 0 0 0 2.2168 0.4948 0.4213 C 0 0 0 0 0 0 1.6851 1.7926 0.5824 C 0 0 0 0 0 0 0.8500 2.0542 1.6928 C 0 0 0 0 0 0 0.5512 1.0491 2.6323 C 0 0 0 0 0 0 1.1190 -0.2346 2.4741 C 0 0 0 0 0 0 -0.2605 1.3717 3.7238 N 0 0 0 0 0 0 -1.3979 0.7707 3.8644 C 0 0 0 0 0 0 -2.2306 1.1199 5.0221 C 0 0 0 0 0 0 -3.1370 0.3493 5.7096 C 0 0 0 0 0 0 -3.7587 1.0317 6.7974 C 0 0 0 0 0 0 -3.3181 2.3208 6.9364 C 0 0 0 0 0 0 -2.1215 2.7183 5.7333 S 0 0 0 0 0 0 -1.9590 -0.1594 3.0127 N 0 0 0 0 0 0 2.0087 2.8463 -0.3678 C 0 0 0 0 0 0 2.3781 2.8347 -1.6954 C 0 0 0 0 0 0 2.5753 4.1502 -2.1363 N 0 0 0 0 0 0 1.7978 4.4994 0.9411 H 0 0 0 0 0 0 2.3423 4.9019 -1.0636 C 0 0 0 0 0 0 2.0041 4.1767 0.0063 N 0 0 0 0 0 0 2.4221 6.3896 -1.0646 C 0 0 0 0 0 0 1.0258 7.4327 -2.8902 C 0 0 0 0 0 0 -0.1674 7.5888 -2.0884 C 0 0 0 0 0 0 -0.9112 8.7286 -1.9075 C 0 0 0 0 0 0 -2.0492 8.5280 -1.0708 C 0 0 0 0 0 0 -2.1684 7.2341 -0.6362 C 0 0 0 0 0 0 -0.8872 6.2291 -1.2525 S 0 0 0 0 0 0 0.9887 7.8688 -4.1589 N 0 0 0 0 0 0 2.3685 -1.4970 1.2481 H 0 0 0 0 0 0 2.8623 0.2645 -0.4143 H 0 0 0 0 0 0 0.4153 3.0310 1.8410 H 0 0 0 0 0 0 0.9273 -1.0061 3.2063 H 0 0 0 0 0 0 -3.3665 -0.6797 5.4770 H 0 0 0 0 0 0 -4.4917 0.5561 7.4339 H 0 0 0 0 0 0 -3.6098 3.0561 7.6730 H 0 0 0 0 0 0 -2.8759 -0.5567 3.1332 H 0 0 0 0 0 0 -1.4829 -0.4580 2.1745 H 0 0 0 0 0 0 2.5059 1.9915 -2.3597 H 0 0 0 0 0 0 1.7267 6.8126 -0.3398 H 0 0 0 0 0 0 3.4261 6.6831 -0.7560 H 0 0 0 0 0 0 -0.6796 9.6960 -2.3305 H 0 0 0 0 0 0 -2.7347 9.3276 -0.8215 H 0 0 0 0 0 0 -2.9371 6.8087 -0.0009 H 0 0 0 0 0 0 1.7738 7.8216 -4.7930 H 0 0 0 0 0 0 0.1092 8.2233 -4.5161 H 0 0 0 0 0 0 2.1688 6.8936 -2.4223 N 0 3 0 0 0 0 2.8377 6.5056 -3.0734 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 46 2 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03938248 > -1.19256 > 9.8419e-05 > 1 > ZINC03938248-1688 $$$$ ZINC03938248 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.5264 1.3802 3.1445 C 0 0 0 0 0 0 2.7636 1.9777 1.8913 C 0 0 0 0 0 0 1.6854 2.3718 1.0675 C 0 0 0 0 0 0 0.3692 2.1225 1.5159 C 0 0 0 0 0 0 0.1182 1.5179 2.7606 C 0 0 0 0 0 0 1.2083 1.1651 3.5870 C 0 0 0 0 0 0 -1.2146 1.3757 3.1557 N 0 0 0 0 0 0 -1.6769 0.2242 3.5273 C 0 0 0 0 0 0 -3.0730 0.1568 3.9777 C 0 0 0 0 0 0 -3.9614 -0.8903 3.9182 C 0 0 0 0 0 0 -5.2443 -0.5830 4.4615 C 0 0 0 0 0 0 -5.3296 0.7021 4.9267 C 0 0 0 0 0 0 -3.8319 1.5628 4.6997 S 0 0 0 0 0 0 -1.0085 -0.9828 3.5652 N 0 0 0 0 0 0 1.9111 3.0607 -0.2124 C 0 0 0 0 0 0 3.0195 3.0573 -1.0159 C 0 0 0 0 0 0 2.7155 3.8853 -2.0720 N 0 0 0 0 0 0 3.3515 4.0782 -2.8431 H 0 0 0 0 0 0 1.4755 4.3930 -1.9330 C 0 0 0 0 0 0 0.7938 5.3542 -2.8751 C 0 0 0 0 0 0 -0.3367 7.3120 -1.7275 C 0 0 0 0 0 0 0.8867 8.0261 -1.4387 C 0 0 0 0 0 0 1.1970 9.3180 -1.7862 C 0 0 0 0 0 0 2.4787 9.7319 -1.3176 C 0 0 0 0 0 0 3.1255 8.7567 -0.6053 C 0 0 0 0 0 0 2.1691 7.3075 -0.4881 S 0 0 0 0 0 0 -1.4934 7.9133 -1.4046 N 0 0 0 0 0 0 3.3554 1.1038 3.7819 H 0 0 0 0 0 0 3.7864 2.1523 1.5906 H 0 0 0 0 0 0 -0.4855 2.3917 0.9152 H 0 0 0 0 0 0 1.0360 0.7413 4.5676 H 0 0 0 0 0 0 -3.7392 -1.8627 3.5046 H 0 0 0 0 0 0 -6.0474 -1.3065 4.4929 H 0 0 0 0 0 0 -6.1738 1.1935 5.3913 H 0 0 0 0 0 0 -1.4017 -1.8118 3.9857 H 0 0 0 0 0 0 -0.0298 -1.0746 3.3446 H 0 0 0 0 0 0 3.9667 2.5360 -0.9099 H 0 0 0 0 0 0 1.5500 6.0531 -3.2372 H 0 0 0 0 0 0 0.4653 4.7649 -3.7331 H 0 0 0 0 0 0 0.5643 9.9814 -2.3603 H 0 0 0 0 0 0 2.8748 10.7219 -1.5082 H 0 0 0 0 0 0 4.0974 8.8215 -0.1264 H 0 0 0 0 0 0 -2.4224 7.5560 -1.5897 H 0 0 0 0 0 0 -1.4443 8.8165 -0.9391 H 0 0 0 0 0 0 -0.3636 6.0952 -2.3225 N 0 3 0 0 0 0 -1.2611 5.7064 -2.5819 H 0 0 0 0 0 0 0.9835 3.8806 -0.7932 N 0 3 0 0 0 0 0.0758 4.0612 -0.3794 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 2 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 45 2 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 2 45 1 47 1 M END > ZINC03938248 > 91.4023 > 0.000129289 > 1 > ZINC03938248-1689 $$$$ ZINC03938550 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.1204 -8.1025 1.9583 C 0 0 0 0 0 0 3.1195 -6.6752 2.4912 C 0 0 0 0 0 0 2.1810 -5.7714 1.9515 C 0 0 0 0 0 0 2.1805 -4.4059 2.3228 C 0 0 0 0 0 0 3.1228 -3.9608 3.2745 C 0 0 0 0 0 0 4.0467 -4.8607 3.8396 C 0 0 0 0 0 0 4.0457 -6.2220 3.4691 C 0 0 0 0 0 0 5.0462 -7.1413 4.1132 C 0 0 0 0 0 0 6.2383 -7.0562 3.8186 O 0 0 0 0 0 0 4.5771 -8.0227 5.0223 N 0 0 0 0 0 0 3.2154 -8.0520 5.5845 C 0 0 0 0 0 0 3.2872 -9.1430 6.6173 C 0 0 0 0 0 0 4.5030 -9.6776 6.6697 C 0 0 0 0 0 0 5.4287 -9.0235 5.6811 C 0 0 0 0 0 0 1.1918 -3.4363 1.7345 C 0 0 0 0 0 0 0.9366 -2.3766 2.3241 O 0 0 0 0 0 0 0.6646 -3.8105 0.5570 N 0 0 0 0 0 0 -0.2382 -3.1842 -0.4246 C 0 0 2 0 0 0 -1.2324 -3.5031 -0.1057 H 0 0 0 0 0 0 -0.0477 -3.8188 -1.8225 C 0 0 0 0 0 0 -0.0734 -5.3046 -1.7218 C 0 0 0 0 0 0 -0.7874 -7.2396 -1.3455 N 0 0 0 0 0 0 0.5482 -7.2563 -1.2650 N 0 0 0 0 0 0 1.0287 -6.0290 -1.4879 N 0 0 0 0 0 0 -0.2776 -1.6558 -0.4032 C 0 0 0 0 0 0 0.3468 -0.8525 -1.3855 C 0 0 0 0 0 0 0.4008 0.5485 -1.2233 C 0 0 0 0 0 0 -0.1002 1.1477 -0.0479 C 0 0 0 0 0 0 -0.7064 0.3380 0.9361 C 0 0 0 0 0 0 -0.8881 -1.0345 0.6983 C 0 0 0 0 0 0 -1.0233 0.8406 2.2623 C 0 0 0 0 0 0 -1.6915 1.9819 2.4285 N 0 0 0 0 0 0 4.1351 -8.4706 1.8057 H 0 0 0 0 0 0 2.5991 -8.7800 2.6323 H 0 0 0 0 0 0 2.6171 -8.1529 0.9904 H 0 0 0 0 0 0 1.4712 -6.1472 1.2256 H 0 0 0 0 0 0 3.1432 -2.9225 3.5714 H 0 0 0 0 0 0 4.7660 -4.5056 4.5638 H 0 0 0 0 0 0 2.9593 -7.0987 6.0487 H 0 0 0 0 0 0 2.4641 -8.2922 4.8335 H 0 0 0 0 0 0 2.4397 -9.4339 7.2215 H 0 0 0 0 0 0 4.8166 -10.4786 7.3239 H 0 0 0 0 0 0 5.8068 -9.7493 4.9596 H 0 0 0 0 0 0 6.2722 -8.5536 6.1892 H 0 0 0 0 0 0 0.9643 -4.7328 0.2348 H 0 0 0 0 0 0 -0.8256 -3.4627 -2.4981 H 0 0 0 0 0 0 0.8987 -3.4982 -2.2564 H 0 0 0 0 0 0 0.8160 -1.2958 -2.2515 H 0 0 0 0 0 0 0.8929 1.1515 -1.9741 H 0 0 0 0 0 0 0.0455 2.2061 0.1157 H 0 0 0 0 0 0 -1.3543 -1.6614 1.4476 H 0 0 0 0 0 0 -0.7855 0.3744 4.2820 H 0 0 0 0 0 0 -2.0418 2.4486 1.6031 H 0 0 0 0 0 0 -1.9158 2.3582 3.3355 H 0 0 0 0 0 0 -1.2104 -6.0007 -1.6235 N 0 5 0 0 0 0 -0.6149 0.1374 3.3197 N 0 3 0 0 0 0 -0.0636 -0.7043 3.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 24 2 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 56 2 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 52 56 1 0 0 0 56 57 1 0 0 0 M CHG 2 55 -1 56 1 M END > ZINC03938550 > 18_R_17_25_20_19 > -42.417 > 0.000125902 > 1 > 18_R_17_25_20_19 > 18_R_17_25_20_19 > ZINC03938550-1690 $$$$ ZINC03938557 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.1091 -2.1806 -0.0782 C 0 0 0 0 0 0 -5.0695 -2.9110 0.5364 C 0 0 0 0 0 0 -3.8160 -2.3032 0.7446 C 0 0 0 0 0 0 -3.6360 -0.9741 0.3300 C 0 0 0 0 0 0 -4.6558 -0.2097 -0.2902 C 0 0 0 0 0 0 -5.9045 -0.8436 -0.4873 C 0 0 0 0 0 0 -4.0813 1.0764 -0.5555 C 0 0 0 0 0 0 -2.7851 1.0211 -0.0948 C 0 0 0 0 0 0 -2.4958 -0.2088 0.4434 O 0 0 0 0 0 0 -1.7251 2.0298 -0.0962 C 0 0 0 0 0 0 -0.4596 1.7613 0.4703 C 0 0 0 0 0 0 0.5564 2.7363 0.4660 C 0 0 0 0 0 0 0.3289 4.0070 -0.1011 C 0 0 0 0 0 0 -0.9337 4.2798 -0.6789 C 0 0 0 0 0 0 -1.9456 3.3000 -0.6709 C 0 0 0 0 0 0 1.4091 4.9303 -0.0767 N 0 0 0 0 0 0 1.4341 6.2545 -0.3144 C 0 0 0 0 0 0 0.4450 6.9197 -0.6128 O 0 0 0 0 0 0 2.8110 6.8420 -0.1757 C 0 0 0 0 0 0 3.1995 8.1726 -0.5855 C 0 0 0 0 0 0 4.5109 8.4443 -0.3213 C 0 0 0 0 0 0 5.2128 7.0376 0.4055 S 0 0 0 0 0 0 3.7986 6.1353 0.3592 N 0 0 0 0 0 0 5.2078 9.6245 -0.5892 N 0 0 0 0 0 0 6.6582 9.6693 -0.5303 C 0 0 0 0 0 0 7.1750 11.0979 -0.7524 C 0 0 0 0 0 0 8.7065 11.1932 -0.6551 C 0 0 0 0 0 0 2.1446 9.2868 -1.3331 Cl 0 0 0 0 0 0 -7.0709 -2.6499 -0.2366 H 0 0 0 0 0 0 -5.2356 -3.9340 0.8464 H 0 0 0 0 0 0 -3.0046 -2.8389 1.2123 H 0 0 0 0 0 0 -6.7096 -0.2980 -0.9558 H 0 0 0 0 0 0 -4.5811 1.9093 -1.0222 H 0 0 0 0 0 0 -0.2610 0.7971 0.9155 H 0 0 0 0 0 0 1.5108 2.4932 0.9098 H 0 0 0 0 0 0 -1.1560 5.2292 -1.1417 H 0 0 0 0 0 0 -2.9006 3.5335 -1.1164 H 0 0 0 0 0 0 2.3089 4.5728 0.2120 H 0 0 0 0 0 0 4.6932 10.3127 -1.1267 H 0 0 0 0 0 0 6.9882 9.3043 0.4443 H 0 0 0 0 0 0 7.0667 8.9916 -1.2828 H 0 0 0 0 0 0 6.8408 11.4489 -1.7307 H 0 0 0 0 0 0 6.7160 11.7548 -0.0107 H 0 0 0 0 0 0 9.0415 10.8338 0.3199 H 0 0 0 0 0 0 9.1699 10.5495 -1.4053 H 0 0 0 0 0 0 10.1886 12.6098 -0.7732 H 0 0 0 0 0 0 8.9070 12.9174 -1.7578 H 0 0 0 0 0 0 9.1806 12.5791 -0.8455 N 0 3 0 0 0 0 8.7832 13.1804 -0.1367 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 48 1 0 0 0 46 48 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03938557 > 39.413 > 9.79742e-05 > 1 > ZINC03938557-1691 $$$$ ZINC03938566 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.1102 0.3041 -0.0101 C 0 0 0 0 0 0 -0.2271 1.7760 -0.1875 C 0 0 0 0 0 0 0.8254 2.6821 -0.4406 C 0 0 0 0 0 0 0.5802 4.0632 -0.5825 C 0 0 0 0 0 0 -0.7482 4.5347 -0.4824 C 0 0 0 0 0 0 -1.7997 3.6336 -0.2339 C 0 0 0 0 0 0 -1.5617 2.2510 -0.0886 C 0 0 0 0 0 0 -2.7078 1.3769 0.1574 C 0 0 0 0 0 0 -3.7925 1.5518 0.9846 C 0 0 0 0 0 0 -4.6199 0.3952 0.8055 C 0 0 0 0 0 0 -5.8443 -0.0891 1.3215 C 0 0 0 0 0 0 -6.3729 -1.3257 0.8877 C 0 0 0 0 0 0 -5.6888 -2.1029 -0.0715 C 0 0 0 0 0 0 -4.4675 -1.6435 -0.6021 C 0 0 0 0 0 0 -3.9611 -0.4126 -0.1557 C 0 0 0 0 0 0 -2.7937 0.2044 -0.5498 O 0 0 0 0 0 0 1.6973 4.8983 -0.8529 N 0 0 0 0 0 0 1.8296 6.2331 -0.7503 C 0 0 0 0 0 0 0.9391 6.9887 -0.3671 O 0 0 0 0 0 0 3.1936 6.7118 -1.1553 C 0 0 0 0 0 0 3.5273 8.0702 -1.5167 C 0 0 0 0 0 0 4.8486 8.2248 -1.8220 C 0 0 0 0 0 0 5.6216 6.6844 -1.6479 S 0 0 0 0 0 0 4.2221 5.8751 -1.1968 N 0 0 0 0 0 0 5.5057 9.3987 -2.1960 N 0 0 0 0 0 0 6.9462 9.5164 -2.0542 C 0 0 0 0 0 0 7.4425 10.8695 -2.5836 C 0 0 0 0 0 0 8.9699 11.0167 -2.4878 C 0 0 0 0 0 0 2.3953 9.3463 -1.5671 Cl 0 0 0 0 0 0 -0.4201 -0.1153 0.8456 H 0 0 0 0 0 0 -0.1726 -0.2587 -0.9001 H 0 0 0 0 0 0 1.1765 0.1543 0.1592 H 0 0 0 0 0 0 1.8351 2.3055 -0.5170 H 0 0 0 0 0 0 -0.9931 5.5792 -0.6023 H 0 0 0 0 0 0 -2.8103 4.0096 -0.1671 H 0 0 0 0 0 0 -3.9844 2.3842 1.6423 H 0 0 0 0 0 0 -6.3796 0.4946 2.0551 H 0 0 0 0 0 0 -7.3110 -1.6808 1.2930 H 0 0 0 0 0 0 -6.1020 -3.0477 -0.3982 H 0 0 0 0 0 0 -3.9251 -2.2169 -1.3376 H 0 0 0 0 0 0 2.5599 4.4386 -1.1074 H 0 0 0 0 0 0 4.9232 10.2252 -2.1231 H 0 0 0 0 0 0 7.2127 9.3941 -1.0023 H 0 0 0 0 0 0 7.4278 8.7055 -2.6043 H 0 0 0 0 0 0 7.1252 10.9756 -3.6231 H 0 0 0 0 0 0 6.9549 11.6705 -2.0246 H 0 0 0 0 0 0 9.2902 10.9246 -1.4482 H 0 0 0 0 0 0 9.4577 10.2119 -3.0412 H 0 0 0 0 0 0 10.4339 12.3808 -2.9495 H 0 0 0 0 0 0 9.1644 12.3996 -3.9954 H 0 0 0 0 0 0 9.4277 12.3149 -3.0231 N 0 3 0 0 0 0 9.0105 13.0726 -2.5001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 51 1 0 0 0 49 51 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03938566 > 44.1094 > 8.67113e-05 > 1 > ZINC03938566-1692 $$$$ ZINC03939455 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.2409 0.7936 4.0058 C 0 0 0 0 0 0 -8.5804 -0.1658 4.7946 C 0 0 0 0 0 0 -7.1726 -0.2281 4.7961 C 0 0 0 0 0 0 -6.3981 0.6616 4.0139 C 0 0 0 0 0 0 -7.0824 1.6189 3.2277 C 0 0 0 0 0 0 -8.4899 1.6874 3.2211 C 0 0 0 0 0 0 -4.9179 0.5948 4.0161 C 0 0 0 0 0 0 -4.1594 1.4336 3.2463 N 0 0 0 0 0 0 -2.9440 1.0103 3.5761 C 0 0 0 0 0 0 -2.9706 0.0038 4.4547 N 0 0 0 0 0 0 -2.1815 -0.4917 4.8472 H 0 0 0 0 0 0 -4.2541 -0.2872 4.7631 N 0 0 0 0 0 0 -1.6717 1.5581 3.0169 C 0 0 0 0 0 0 -1.3572 0.9866 1.6286 C 0 0 0 0 0 0 -0.1062 1.5428 1.1097 N 0 0 1 0 0 0 0.4423 1.0027 -0.4158 S 0 0 0 0 0 0 0.3462 -0.4634 -0.4197 O 0 0 0 0 0 0 1.7111 1.6888 -0.6911 O 0 0 0 0 0 0 -0.7458 1.6479 -1.5536 C 0 0 0 0 0 0 -1.4511 0.8601 -2.5313 C 0 0 0 0 0 0 -1.4935 -0.5005 -2.9273 C 0 0 0 0 0 0 -2.3434 -0.9384 -3.9617 C 0 0 0 0 0 0 -3.1773 -0.0242 -4.6313 C 0 0 0 0 0 0 -3.1603 1.3350 -4.2683 C 0 0 0 0 0 0 -2.3064 1.7633 -3.2372 C 0 0 0 0 0 0 -2.0931 3.0143 -2.6908 N 0 0 0 0 0 0 -2.6010 3.8572 -2.9108 H 0 0 0 0 0 0 -1.1486 2.9496 -1.6760 C 0 0 0 0 0 0 -0.7786 4.1694 -0.9479 C 0 0 0 0 0 0 -0.4693 4.1518 0.2365 O 0 0 0 0 0 0 -0.7602 5.2868 -1.6595 N 0 0 0 0 0 0 -2.3642 -2.6025 -4.4094 Cl 0 0 0 0 0 0 -10.3203 0.8434 4.0027 H 0 0 0 0 0 0 -9.1513 -0.8554 5.3994 H 0 0 0 0 0 0 -6.6784 -0.9702 5.4065 H 0 0 0 0 0 0 -6.5169 2.3112 2.6209 H 0 0 0 0 0 0 -8.9911 2.4266 2.6132 H 0 0 0 0 0 0 -0.8557 1.3452 3.7084 H 0 0 0 0 0 0 -1.7619 2.6441 2.9649 H 0 0 0 0 0 0 -2.1700 1.2161 0.9377 H 0 0 0 0 0 0 -1.2748 -0.1005 1.6743 H 0 0 0 0 0 0 -0.0971 2.5708 1.0939 H 0 0 0 0 0 0 -0.8660 -1.2255 -2.4303 H 0 0 0 0 0 0 -3.8267 -0.3726 -5.4222 H 0 0 0 0 0 0 -3.8005 2.0349 -4.7832 H 0 0 0 0 0 0 -0.8805 5.2453 -2.6569 H 0 0 0 0 0 0 -0.4708 6.1328 -1.1948 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC03939455 > -69.1443 > 0.000111693 > 1 > 15_S_16_14_42 > 15_S_16_14_42 > ZINC03939455-1693 $$$$ ZINC03939601 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.9738 10.6180 2.9827 C 0 0 0 0 0 0 2.2190 10.3945 2.1124 C 0 0 0 0 0 0 1.8963 9.7450 0.7523 C 0 0 1 0 0 0 1.1402 10.3598 0.2607 H 0 0 0 0 0 0 3.1211 9.6731 -0.1741 C 0 0 0 0 0 0 4.1056 8.8423 0.4169 O 0 0 0 0 0 0 1.3500 8.4102 0.9240 N 0 0 0 0 0 0 0.6173 7.7146 0.0032 C 0 0 0 0 0 0 0.0377 8.3949 -0.9726 N 0 0 0 0 0 0 -0.6788 7.6818 -1.8526 C 0 0 0 0 0 0 -0.8008 6.2916 -1.7558 C 0 0 0 0 0 0 -0.1368 5.6750 -0.6826 C 0 0 0 0 0 0 0.5784 6.4103 0.1898 N 0 0 0 0 0 0 -0.1737 4.2131 -0.4471 C 0 0 0 0 0 0 0.8796 3.5555 0.2301 C 0 0 0 0 0 0 0.8537 2.1631 0.4455 C 0 0 0 0 0 0 -0.2267 1.3879 -0.0231 C 0 0 0 0 0 0 -1.2945 2.0349 -0.6853 C 0 0 0 0 0 0 -1.2614 3.4284 -0.8960 C 0 0 0 0 0 0 -0.2507 -0.0926 0.2280 C 0 0 0 0 0 0 0.3010 -0.5848 1.2100 O 0 0 0 0 0 0 -0.8384 -0.8227 -0.7239 N 0 0 0 0 0 0 -1.2025 -2.2290 -0.6480 C 0 0 2 0 0 0 -0.2768 -2.8002 -0.5544 H 0 0 0 0 0 0 -1.8818 -2.6222 -1.9768 C 0 0 0 0 0 0 -2.6879 -1.5605 -2.4768 O 0 0 0 0 0 0 -2.0711 -2.5628 0.5626 C 0 0 0 0 0 0 -1.7012 -3.6038 1.4422 C 0 0 0 0 0 0 -2.5041 -3.9076 2.5594 C 0 0 0 0 0 0 -3.6817 -3.1740 2.8020 C 0 0 0 0 0 0 -4.0559 -2.1354 1.9288 C 0 0 0 0 0 0 -3.2534 -1.8314 0.8135 C 0 0 0 0 0 0 -5.4998 -1.2387 2.2212 Cl 0 0 0 0 0 0 0.2418 11.2416 2.4692 H 0 0 0 0 0 0 0.4892 9.6733 3.2312 H 0 0 0 0 0 0 1.2361 11.1109 3.9187 H 0 0 0 0 0 0 2.9427 9.7876 2.6583 H 0 0 0 0 0 0 2.7028 11.3569 1.9422 H 0 0 0 0 0 0 2.8430 9.2762 -1.1520 H 0 0 0 0 0 0 3.5340 10.6689 -0.3421 H 0 0 0 0 0 0 4.8079 8.7186 -0.2030 H 0 0 0 0 0 0 1.9187 7.8062 1.4943 H 0 0 0 0 0 0 -1.1558 8.2284 -2.6526 H 0 0 0 0 0 0 -1.3688 5.7337 -2.4828 H 0 0 0 0 0 0 1.7186 4.1316 0.5939 H 0 0 0 0 0 0 1.6675 1.6873 0.9754 H 0 0 0 0 0 0 -2.1535 1.4725 -1.0232 H 0 0 0 0 0 0 -2.0949 3.9007 -1.3933 H 0 0 0 0 0 0 -1.2581 -0.3424 -1.5071 H 0 0 0 0 0 0 -1.1173 -2.8289 -2.7274 H 0 0 0 0 0 0 -2.4641 -3.5384 -1.8629 H 0 0 0 0 0 0 -3.2019 -1.8869 -3.2021 H 0 0 0 0 0 0 -0.7929 -4.1647 1.2738 H 0 0 0 0 0 0 -2.2133 -4.6987 3.2352 H 0 0 0 0 0 0 -4.2971 -3.4029 3.6596 H 0 0 0 0 0 0 -3.5467 -1.0329 0.1476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 M END > ZINC03939601 > 3_S_7_5_2_4 > 23_S_22_25_27_24 > -145.835 > 6.55793e-05 > 1 > 3_S_7_5_2_4 > 23_S_22_25_27_24 > 3_S_7_5_2_4 > 23_S_22_25_27_24 > ZINC03939601-1694 $$$$ ZINC03939674 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.3621 1.7930 6.6293 C 0 0 0 0 0 0 -4.9096 0.4642 6.5173 C 0 0 0 0 0 0 -3.9625 0.1219 5.5322 C 0 0 0 0 0 0 -3.4687 1.1080 4.6518 C 0 0 0 0 0 0 -3.9171 2.4405 4.7741 C 0 0 0 0 0 0 -4.8643 2.7818 5.7592 C 0 0 0 0 0 0 -2.4503 0.7473 3.5896 C 0 0 0 0 0 0 -2.7792 1.3646 2.3512 O 0 0 0 0 0 0 -2.0495 0.8988 1.2271 C 0 0 2 0 0 0 -2.1410 -0.1872 1.1547 H 0 0 0 0 0 0 -0.5622 1.2951 1.2453 C 0 0 0 0 0 0 0.1200 0.8985 -0.0768 C 0 0 0 0 0 0 -0.6122 1.4860 -1.2972 C 0 0 0 0 0 0 -2.1094 1.1279 -1.2942 C 0 0 0 0 0 0 -2.7628 1.5592 0.0344 C 0 0 1 0 0 0 -2.6580 2.6412 0.1431 H 0 0 0 0 0 0 -5.1142 2.1342 -0.6297 C 0 0 0 0 0 0 -6.5567 1.6212 -0.4848 C 0 0 1 0 0 0 -6.8672 1.6740 0.5612 H 0 0 0 0 0 0 -7.5380 2.4466 -1.3056 C 0 0 0 0 0 0 -8.0252 2.0076 -2.5642 C 0 0 0 0 0 0 -8.9376 2.7980 -3.3081 C 0 0 0 0 0 0 -9.3769 4.0459 -2.8115 C 0 0 0 0 0 0 -8.8844 4.4741 -1.5702 C 0 0 0 0 0 0 -7.9914 3.6979 -0.8380 C 0 0 0 0 0 0 -7.5324 4.4801 0.6536 S 0 0 0 0 0 0 -8.5805 5.9077 0.2807 C 0 0 0 0 0 0 -8.6792 6.8846 1.0118 O 0 0 0 0 0 0 -9.2018 5.6849 -0.9360 N 0 0 0 0 0 0 -9.8345 6.3656 -1.3308 H 0 0 0 0 0 0 -10.2495 4.8339 -3.5033 O 0 0 0 0 0 0 -6.5273 0.2499 -0.8416 O 0 0 0 0 0 0 -6.0843 2.0560 7.3899 H 0 0 0 0 0 0 -5.2856 -0.2906 7.1939 H 0 0 0 0 0 0 -3.6181 -0.9000 5.4630 H 0 0 0 0 0 0 -3.5312 3.2074 4.1183 H 0 0 0 0 0 0 -5.2044 3.8035 5.8552 H 0 0 0 0 0 0 -2.4178 -0.3378 3.4764 H 0 0 0 0 0 0 -1.4653 1.0711 3.9283 H 0 0 0 0 0 0 -0.0439 0.8143 2.0754 H 0 0 0 0 0 0 -0.4648 2.3705 1.4022 H 0 0 0 0 0 0 0.1544 -0.1892 -0.1601 H 0 0 0 0 0 0 1.1590 1.2328 -0.0727 H 0 0 0 0 0 0 -0.4924 2.5711 -1.3048 H 0 0 0 0 0 0 -0.1443 1.1273 -2.2161 H 0 0 0 0 0 0 -2.5897 1.6134 -2.1448 H 0 0 0 0 0 0 -2.2236 0.0529 -1.4459 H 0 0 0 0 0 0 -5.0215 3.1534 -0.2512 H 0 0 0 0 0 0 -4.8364 2.1563 -1.6846 H 0 0 0 0 0 0 -7.7036 1.0625 -2.9790 H 0 0 0 0 0 0 -9.2924 2.4372 -4.2635 H 0 0 0 0 0 0 -10.5592 4.4714 -4.3208 H 0 0 0 0 0 0 -7.4150 -0.0907 -0.7987 H 0 0 0 0 0 0 -4.2044 1.2348 0.1051 N 0 3 0 0 0 0 -4.4492 1.2796 1.0877 H 0 0 0 0 0 0 -4.4094 0.2968 -0.2186 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 32 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03939674 > 9_R_8_15_11_10 > 15_R_54_9_14_16 > 18_R_32_17_20_19 > 14.1047 > 5.18677e-05 > 1 > 9_R_8_15_11_10 > 15_R_54_9_14_16 > 18_R_32_17_20_19 > 9_R_8_15_11_10 > 15_R_54_9_14_16 > 18_R_32_17_20_19 > ZINC03939674-1695 $$$$ ZINC03939678 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.4454 -2.5864 -4.5840 C 0 0 0 0 0 0 -3.7870 -2.0025 -3.3490 C 0 0 0 0 0 0 -3.1844 -0.7929 -2.9517 C 0 0 0 0 0 0 -2.2351 -0.1655 -3.7859 C 0 0 0 0 0 0 -1.9019 -0.7489 -5.0268 C 0 0 0 0 0 0 -2.5048 -1.9588 -5.4233 C 0 0 0 0 0 0 -1.5943 1.1364 -3.3516 C 0 0 0 0 0 0 -1.1456 1.0472 -2.0048 O 0 0 0 0 0 0 -0.4290 2.1831 -1.5370 C 0 0 1 0 0 0 0.3105 2.5125 -2.2698 H 0 0 0 0 0 0 -1.3757 3.3117 -1.0961 C 0 0 0 0 0 0 -1.6363 3.1130 0.4057 C 0 0 0 0 0 0 -0.8836 1.8426 0.8078 C 0 0 0 0 0 0 0.2319 1.7039 -0.2372 C 0 0 1 0 0 0 1.0554 2.3741 0.0184 H 0 0 0 0 0 0 1.3282 -0.2957 0.8209 C 0 0 0 0 0 0 2.0017 -1.6203 0.4253 C 0 0 2 0 0 0 1.2474 -2.3343 0.0866 H 0 0 0 0 0 0 2.7499 -2.2491 1.5931 C 0 0 0 0 0 0 4.1590 -2.1470 1.7286 C 0 0 0 0 0 0 4.8304 -2.7409 2.8273 C 0 0 0 0 0 0 4.1060 -3.4440 3.8159 C 0 0 0 0 0 0 2.7134 -3.5335 3.6769 C 0 0 0 0 0 0 2.0539 -2.9538 2.5975 C 0 0 0 0 0 0 0.3288 -3.2045 2.6880 S 0 0 0 0 0 0 0.4976 -4.1238 4.2379 C 0 0 0 0 0 0 -0.4510 -4.5892 4.8561 O 0 0 0 0 0 0 1.8410 -4.1783 4.5668 N 0 0 0 0 0 0 2.1544 -4.6499 5.4029 H 0 0 0 0 0 0 4.7191 -4.0225 4.8885 O 0 0 0 0 0 0 2.8274 -1.3254 -0.6890 O 0 0 0 0 0 0 -3.9126 -3.5115 -4.8925 H 0 0 0 0 0 0 -4.5183 -2.4803 -2.7122 H 0 0 0 0 0 0 -3.4593 -0.3445 -2.0079 H 0 0 0 0 0 0 -1.1881 -0.2738 -5.6845 H 0 0 0 0 0 0 -2.2523 -2.4041 -6.3755 H 0 0 0 0 0 0 -2.3254 1.9371 -3.4681 H 0 0 0 0 0 0 -0.7555 1.3648 -4.0114 H 0 0 0 0 0 0 -0.8978 4.2799 -1.2534 H 0 0 0 0 0 0 -2.3053 3.3268 -1.6652 H 0 0 0 0 0 0 -1.2575 3.9710 0.9639 H 0 0 0 0 0 0 -2.7021 3.0330 0.6273 H 0 0 0 0 0 0 -1.5714 0.9961 0.7519 H 0 0 0 0 0 0 -0.5099 1.8965 1.8318 H 0 0 0 0 0 0 2.0718 0.3856 1.2388 H 0 0 0 0 0 0 0.5689 -0.4540 1.5880 H 0 0 0 0 0 0 4.7445 -1.6090 0.9962 H 0 0 0 0 0 0 5.9048 -2.6475 2.9034 H 0 0 0 0 0 0 5.6621 -3.9448 4.9045 H 0 0 0 0 0 0 3.2827 -2.1217 -0.9435 H 0 0 0 0 0 0 0.7288 0.3161 -0.3796 N 0 3 0 0 0 0 1.4628 0.2681 -1.0784 H 0 0 0 0 0 0 -0.0376 -0.2469 -0.7272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03939678 > 9_S_8_14_11_10 > 14_R_51_9_13_15 > 17_S_31_16_19_18 > 22.7069 > 8.01828e-05 > 1 > 9_S_8_14_11_10 > 14_R_51_9_13_15 > 17_S_31_16_19_18 > 9_S_8_14_11_10 > 14_R_51_9_13_15 > 17_S_31_16_19_18 > ZINC03939678-1696 $$$$ ZINC03940993 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.9081 2.2982 -1.2705 C 0 0 0 0 0 0 -1.7772 3.3640 -0.9691 C 0 0 0 0 0 0 -1.2991 4.4724 -0.2461 C 0 0 0 0 0 0 0.0451 4.5016 0.1667 C 0 0 0 0 0 0 0.9519 3.4369 -0.1243 C 0 0 0 0 0 0 0.4380 2.3363 -0.8508 C 0 0 0 0 0 0 2.2166 3.7998 0.4619 C 0 0 0 0 0 0 2.0806 5.0269 1.0589 C 0 0 0 0 0 0 0.7697 5.4392 0.8816 N 0 0 0 0 0 0 0.4122 6.3171 1.2263 H 0 0 0 0 0 0 3.4104 3.0212 0.4392 N 0 0 0 0 0 0 4.3255 2.9238 1.4925 C 0 0 0 0 0 0 5.4115 2.3290 1.0002 C 0 0 0 0 0 0 5.1662 2.0260 -0.3182 N 0 0 0 0 0 0 5.8136 1.5604 -0.9326 H 0 0 0 0 0 0 3.9489 2.4491 -0.6600 C 0 0 0 0 0 0 3.4531 2.3258 -1.7742 O 0 0 0 0 0 0 4.1418 3.4364 2.8599 C 0 0 0 0 0 0 2.9785 3.3627 3.5735 C 0 0 0 0 0 0 3.1841 3.9294 4.8249 N 0 0 0 0 0 0 4.5117 4.3395 4.9341 C 0 0 0 0 0 0 5.1462 4.0265 3.6927 C 0 0 0 0 0 0 6.5164 4.3571 3.5561 C 0 0 0 0 0 0 7.2274 4.9685 4.6087 C 0 0 0 0 0 0 6.5807 5.2683 5.8223 C 0 0 0 0 0 0 5.2185 4.9556 5.9847 C 0 0 0 0 0 0 2.1535 4.0636 5.8369 C 0 0 0 0 0 0 1.2850 5.3036 5.5803 C 0 0 0 0 0 0 0.1769 5.4723 6.6266 C 0 0 0 0 0 0 -0.8376 6.9380 6.2912 S 0 0 0 0 0 0 -2.0118 6.8609 7.6666 C 0 0 0 0 0 0 -2.0474 5.9750 8.5913 N 0 0 0 0 0 0 -2.8937 7.9084 7.5950 N 0 0 0 0 0 0 -1.2703 1.4483 -1.8321 H 0 0 0 0 0 0 -2.8072 3.3304 -1.2958 H 0 0 0 0 0 0 -1.9615 5.2916 -0.0133 H 0 0 0 0 0 0 1.0993 1.5196 -1.0980 H 0 0 0 0 0 0 2.8026 5.6295 1.5936 H 0 0 0 0 0 0 6.3550 2.0664 1.4560 H 0 0 0 0 0 0 2.0156 2.9691 3.2764 H 0 0 0 0 0 0 7.0233 4.1486 2.6269 H 0 0 0 0 0 0 8.2731 5.2143 4.4831 H 0 0 0 0 0 0 7.1288 5.7405 6.6261 H 0 0 0 0 0 0 4.7183 5.1882 6.9120 H 0 0 0 0 0 0 1.5411 3.1607 5.8308 H 0 0 0 0 0 0 2.6206 4.1158 6.8209 H 0 0 0 0 0 0 1.9146 6.1943 5.5746 H 0 0 0 0 0 0 0.8355 5.2364 4.5886 H 0 0 0 0 0 0 -0.4729 4.5964 6.6401 H 0 0 0 0 0 0 0.6053 5.5666 7.6252 H 0 0 0 0 0 0 -2.7892 6.1290 9.2566 H 0 0 0 0 0 0 -2.8381 8.5914 6.8527 H 0 0 0 0 0 0 -3.6476 8.0978 8.2359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03940993 > 13.7156 > 9.02588e-05 > 1 > ZINC03940993-1697 $$$$ ZINC03941148 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.3450 -1.2844 -2.6258 C 0 0 0 0 0 0 -6.7956 -2.8599 -0.7942 C 0 0 0 0 0 0 -4.4618 -2.3981 -1.5015 C 0 0 0 0 0 0 -3.7571 -2.5896 -0.1463 C 0 0 0 0 0 0 -2.3076 -2.9199 -0.3326 C 0 0 0 0 0 0 -1.7170 -4.2301 -0.3358 C 0 0 0 0 0 0 -2.2197 -5.5411 -0.1775 C 0 0 0 0 0 0 -1.3703 -6.6646 -0.2528 C 0 0 0 0 0 0 0.0095 -6.4947 -0.4869 C 0 0 0 0 0 0 0.5388 -5.2003 -0.6436 C 0 0 0 0 0 0 -0.3185 -4.0904 -0.5674 C 0 0 0 0 0 0 -0.0999 -2.7352 -0.6914 N 0 0 0 0 0 0 0.7854 -2.3112 -0.9238 H 0 0 0 0 0 0 -1.2851 -2.0242 -0.5479 C 0 0 0 0 0 0 -1.2793 -0.5499 -0.6708 C 0 0 0 0 0 0 -2.3146 0.0501 -0.9602 O 0 0 0 0 0 0 -0.1253 0.0645 -0.4047 N 0 0 0 0 0 0 0.0738 1.5023 -0.4681 C 0 0 0 0 0 0 1.4701 1.8727 -0.0091 C 0 0 0 0 0 0 1.9087 1.5131 1.2839 C 0 0 0 0 0 0 3.2096 1.8464 1.7085 C 0 0 0 0 0 0 4.0768 2.5400 0.8429 C 0 0 0 0 0 0 3.6426 2.9023 -0.4466 C 0 0 0 0 0 0 2.3417 2.5700 -0.8723 C 0 0 0 0 0 0 -1.9566 -8.0526 -0.0957 C 0 0 0 0 0 0 -2.5730 -8.5538 -1.4120 C 0 0 0 0 0 0 -3.3033 -9.8090 -1.2219 N 0 0 0 0 0 0 -4.6037 -9.8833 -0.9237 C 0 0 0 0 0 0 -5.3843 -8.9434 -0.7660 O 0 0 0 0 0 0 -4.9860 -11.3422 -0.7959 C 0 0 0 0 0 0 -3.6953 -11.9440 -1.0655 N 0 0 0 0 0 0 -2.7520 -11.0302 -1.3027 C 0 0 0 0 0 0 -1.5778 -11.2845 -1.5468 O 0 0 0 0 0 0 -6.4166 -2.0382 -3.4120 H 0 0 0 0 0 0 -7.3339 -0.8437 -2.4887 H 0 0 0 0 0 0 -5.6838 -0.4905 -2.9783 H 0 0 0 0 0 0 -6.4927 -3.1882 0.2005 H 0 0 0 0 0 0 -7.7924 -2.4270 -0.6951 H 0 0 0 0 0 0 -6.8758 -3.7429 -1.4309 H 0 0 0 0 0 0 -3.8803 -1.6906 -2.0949 H 0 0 0 0 0 0 -4.4632 -3.3327 -2.0661 H 0 0 0 0 0 0 -4.2345 -3.3839 0.4278 H 0 0 0 0 0 0 -3.8505 -1.6872 0.4597 H 0 0 0 0 0 0 -3.2731 -5.6906 0.0007 H 0 0 0 0 0 0 0.6627 -7.3552 -0.5500 H 0 0 0 0 0 0 1.5960 -5.0725 -0.8235 H 0 0 0 0 0 0 0.6552 -0.4856 -0.0864 H 0 0 0 0 0 0 -0.0994 1.8519 -1.4876 H 0 0 0 0 0 0 -0.6533 2.0086 0.1696 H 0 0 0 0 0 0 1.2482 0.9886 1.9595 H 0 0 0 0 0 0 3.5432 1.5752 2.7002 H 0 0 0 0 0 0 5.0744 2.7984 1.1695 H 0 0 0 0 0 0 4.3088 3.4377 -1.1082 H 0 0 0 0 0 0 2.0216 2.8547 -1.8645 H 0 0 0 0 0 0 -1.1824 -8.7420 0.2461 H 0 0 0 0 0 0 -2.7100 -8.0237 0.6931 H 0 0 0 0 0 0 -3.2514 -7.8011 -1.8167 H 0 0 0 0 0 0 -1.7913 -8.6838 -2.1629 H 0 0 0 0 0 0 -5.3439 -11.5726 0.2079 H 0 0 0 0 0 0 -5.7326 -11.6238 -1.5389 H 0 0 0 0 0 0 -3.5171 -12.9365 -1.0690 H 0 0 0 0 0 0 -5.8431 -1.8725 -1.3605 N 0 3 0 0 0 0 -5.7783 -1.1029 -0.7060 H 0 0 0 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 62 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 62 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 62 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03941148 > -7.91985 > 8.09773e-05 > 1 > ZINC03941148-1698 $$$$ ZINC03943251 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 7.9466 -0.7432 2.7192 C 0 0 0 0 0 0 7.9843 -0.6506 1.3154 C 0 0 0 0 0 0 7.2685 0.3683 0.6572 C 0 0 0 0 0 0 6.5053 1.3022 1.3909 C 0 0 0 0 0 0 6.4798 1.2028 2.7997 C 0 0 0 0 0 0 7.1946 0.1859 3.4620 C 0 0 0 0 0 0 5.7530 2.3617 0.6972 C 0 0 0 0 0 0 6.4602 3.3383 -0.0295 C 0 0 0 0 0 0 5.7880 4.3760 -0.7037 C 0 0 0 0 0 0 4.3790 4.4207 -0.6400 C 0 0 0 0 0 0 3.6294 3.4582 0.0723 C 0 0 0 0 0 0 4.3387 2.4182 0.7427 C 0 0 0 0 0 0 3.6887 1.4313 1.4397 O 0 0 0 0 0 0 2.1621 3.5856 0.0762 C 0 0 0 0 0 0 1.3372 4.5182 -0.5078 C 0 0 0 0 0 0 -0.0132 4.1560 -0.1770 C 0 0 0 0 0 0 -1.2873 4.6985 -0.4670 C 0 0 0 0 0 0 -2.4675 4.0893 0.0133 C 0 0 0 0 0 0 -2.3928 2.9191 0.7998 C 0 0 0 0 0 0 -1.1373 2.3599 1.1044 C 0 0 0 0 0 0 0.0299 2.9755 0.6194 C 0 0 0 0 0 0 1.3655 2.6756 0.7445 N 0 0 0 0 0 0 1.8133 1.9063 1.2382 H 0 0 0 0 0 0 -3.7609 4.6765 -0.3072 C 0 0 0 0 0 0 -4.7497 3.8980 -0.7594 N 0 0 0 0 0 0 6.5454 5.3910 -1.4541 C 0 0 0 0 0 0 7.9518 5.5278 -1.5799 C 0 0 0 0 0 0 8.2292 6.5597 -2.3361 N 0 0 0 0 0 0 6.9996 7.0339 -2.6581 N 0 0 3 0 0 0 5.9534 6.3433 -2.1351 N 0 0 0 0 0 0 6.8729 7.8466 -3.2478 H 0 0 0 0 0 0 8.4988 -1.5225 3.2256 H 0 0 0 0 0 0 8.5645 -1.3605 0.7431 H 0 0 0 0 0 0 7.3032 0.4293 -0.4215 H 0 0 0 0 0 0 5.9142 1.9185 3.3802 H 0 0 0 0 0 0 7.1718 0.1218 4.5407 H 0 0 0 0 0 0 7.5380 3.2814 -0.0566 H 0 0 0 0 0 0 3.8661 5.2169 -1.1560 H 0 0 0 0 0 0 4.3189 0.8027 1.7711 H 0 0 0 0 0 0 1.6345 5.3672 -1.1047 H 0 0 0 0 0 0 -1.3376 5.5800 -1.0878 H 0 0 0 0 0 0 -3.2889 2.4553 1.1880 H 0 0 0 0 0 0 -1.0612 1.4678 1.7108 H 0 0 0 0 0 0 -4.7962 6.4849 -0.3621 H 0 0 0 0 0 0 -4.5337 2.9204 -0.9196 H 0 0 0 0 0 0 -5.6762 4.2231 -0.9913 H 0 0 0 0 0 0 8.7414 4.9253 -1.1551 H 0 0 0 0 0 0 -3.9414 5.9925 -0.1509 N 0 3 0 0 0 0 -3.1756 6.5177 0.2562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 2 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 30 2 0 0 0 27 47 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943251 > 11.2042 > 0.000127522 > 1 > ZINC03943251-1699 $$$$ ZINC03943251 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 7.9319 -0.7631 2.7406 C 0 0 0 0 0 0 8.0057 -0.6488 1.3398 C 0 0 0 0 0 0 7.2955 0.3717 0.6780 C 0 0 0 0 0 0 6.5018 1.2856 1.4047 C 0 0 0 0 0 0 6.4411 1.1648 2.8109 C 0 0 0 0 0 0 7.1499 0.1462 3.4768 C 0 0 0 0 0 0 5.7555 2.3468 0.7066 C 0 0 0 0 0 0 6.4683 3.3299 -0.0051 C 0 0 0 0 0 0 5.8020 4.3636 -0.6870 C 0 0 0 0 0 0 4.3939 4.4092 -0.6420 C 0 0 0 0 0 0 3.6375 3.4450 0.0617 C 0 0 0 0 0 0 4.3404 2.3996 0.7315 C 0 0 0 0 0 0 3.6831 1.4050 1.4102 O 0 0 0 0 0 0 2.1702 3.5772 0.0629 C 0 0 0 0 0 0 1.3502 4.5517 -0.4572 C 0 0 0 0 0 0 -0.0032 4.1732 -0.1548 C 0 0 0 0 0 0 -1.2750 4.7419 -0.4037 C 0 0 0 0 0 0 -2.4584 4.1060 0.0330 C 0 0 0 0 0 0 -2.3893 2.8812 0.7321 C 0 0 0 0 0 0 -1.1367 2.2952 0.9944 C 0 0 0 0 0 0 0.0334 2.9383 0.5547 C 0 0 0 0 0 0 1.3673 2.6247 0.6603 N 0 0 0 0 0 0 1.8108 1.8304 1.1177 H 0 0 0 0 0 0 -3.7499 4.7218 -0.2395 C 0 0 0 0 0 0 -4.7437 3.9841 -0.7458 N 0 0 0 0 0 0 6.5674 5.3661 -1.4182 C 0 0 0 0 0 0 7.8183 5.8955 -1.2585 C 0 0 0 0 0 0 8.0375 6.8263 -2.2759 N 0 0 0 0 0 0 7.0002 6.8782 -3.0504 N 0 0 0 0 0 0 6.1042 6.0048 -2.5480 N 0 0 0 0 0 0 5.2208 5.8398 -3.0040 H 0 0 0 0 0 0 8.4801 -1.5434 3.2497 H 0 0 0 0 0 0 8.6099 -1.3426 0.7726 H 0 0 0 0 0 0 7.3592 0.4503 -0.3982 H 0 0 0 0 0 0 5.8533 1.8659 3.3872 H 0 0 0 0 0 0 7.1003 0.0659 4.5535 H 0 0 0 0 0 0 7.5478 3.2825 -0.0262 H 0 0 0 0 0 0 3.8850 5.2129 -1.1489 H 0 0 0 0 0 0 4.3115 0.7802 1.7528 H 0 0 0 0 0 0 1.6504 5.4425 -0.9873 H 0 0 0 0 0 0 -1.3226 5.6671 -0.9573 H 0 0 0 0 0 0 -3.2876 2.3955 1.0872 H 0 0 0 0 0 0 -1.0653 1.3616 1.5356 H 0 0 0 0 0 0 -4.7782 6.5328 -0.1545 H 0 0 0 0 0 0 -4.5349 3.0192 -0.9770 H 0 0 0 0 0 0 -5.6698 4.3298 -0.9482 H 0 0 0 0 0 0 8.5679 5.6959 -0.5053 H 0 0 0 0 0 0 -3.9240 6.0232 0.0155 N 0 3 0 0 0 0 -3.1577 6.5130 0.4632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 2 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943251 > 4.42808 > 6.39888e-05 > 1 > ZINC03943251-1700 $$$$ ZINC03943251 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 7.9449 -0.7837 2.7334 C 0 0 0 0 0 0 7.9815 -0.6891 1.3297 C 0 0 0 0 0 0 7.2701 0.3345 0.6740 C 0 0 0 0 0 0 6.5126 1.2710 1.4101 C 0 0 0 0 0 0 6.4879 1.1694 2.8188 C 0 0 0 0 0 0 7.1983 0.1479 3.4786 C 0 0 0 0 0 0 5.7645 2.3351 0.7192 C 0 0 0 0 0 0 6.4756 3.3138 -0.0012 C 0 0 0 0 0 0 5.8051 4.3542 -0.6710 C 0 0 0 0 0 0 4.3976 4.4023 -0.6130 C 0 0 0 0 0 0 3.6443 3.4381 0.0922 C 0 0 0 0 0 0 4.3496 2.3942 0.7609 C 0 0 0 0 0 0 3.6948 1.4067 1.4525 O 0 0 0 0 0 0 2.1779 3.5699 0.0901 C 0 0 0 0 0 0 1.3607 4.5030 -0.5032 C 0 0 0 0 0 0 0.0075 4.1499 -0.1766 C 0 0 0 0 0 0 -1.2614 4.6981 -0.4766 C 0 0 0 0 0 0 -2.4474 4.0995 0.0019 C 0 0 0 0 0 0 -2.3837 2.9337 0.7962 C 0 0 0 0 0 0 -1.1330 2.3685 1.1103 C 0 0 0 0 0 0 0.0404 2.9741 0.6272 C 0 0 0 0 0 0 1.3740 2.6674 0.7603 N 0 0 0 0 0 0 1.8157 1.8977 1.2584 H 0 0 0 0 0 0 -3.7347 4.6940 -0.3290 C 0 0 0 0 0 0 -4.7276 3.9197 -0.7793 N 0 0 0 0 0 0 6.5628 5.3706 -1.4125 C 0 0 0 0 0 0 7.9126 5.5329 -1.5750 C 0 0 0 0 0 0 8.0104 6.6565 -2.3680 N 0 0 0 0 0 0 6.8055 7.1659 -2.6829 N 0 0 0 0 0 0 5.9281 6.4026 -2.1148 N 0 0 0 0 0 0 8.8627 7.0870 -2.7004 H 0 0 0 0 0 0 8.4931 -1.5671 3.2379 H 0 0 0 0 0 0 8.5567 -1.4015 0.7555 H 0 0 0 0 0 0 7.3028 0.3973 -0.4047 H 0 0 0 0 0 0 5.9258 1.8867 3.4007 H 0 0 0 0 0 0 7.1758 0.0818 4.5572 H 0 0 0 0 0 0 7.5534 3.2625 -0.0296 H 0 0 0 0 0 0 3.8911 5.2033 -1.1282 H 0 0 0 0 0 0 4.3223 0.7748 1.7822 H 0 0 0 0 0 0 1.6654 5.3469 -1.1041 H 0 0 0 0 0 0 -1.3023 5.5758 -1.1034 H 0 0 0 0 0 0 -3.2845 2.4781 1.1830 H 0 0 0 0 0 0 -1.0652 1.4798 1.7225 H 0 0 0 0 0 0 -4.7535 6.5113 -0.4064 H 0 0 0 0 0 0 -4.5179 2.9395 -0.9315 H 0 0 0 0 0 0 -5.6499 4.2506 -1.0192 H 0 0 0 0 0 0 8.7625 4.9748 -1.2114 H 0 0 0 0 0 0 -3.9049 6.0128 -0.1850 N 0 3 0 0 0 0 -3.1351 6.5353 0.2179 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 2 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 47 1 0 0 0 27 28 1 0 0 0 28 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943251 > -2.08694 > 6.03108e-05 > 1 > ZINC03943251-1701 $$$$ ZINC03943253 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.9219 -3.0928 4.6654 C 0 0 0 0 0 0 -0.7055 -3.6587 4.2403 C 0 0 0 0 0 0 0.0515 -3.0277 3.2340 C 0 0 0 0 0 0 -0.3981 -1.8290 2.6391 C 0 0 0 0 0 0 -1.6176 -1.2673 3.0781 C 0 0 0 0 0 0 -2.3773 -1.8947 4.0844 C 0 0 0 0 0 0 0.3938 -1.1768 1.5820 C 0 0 0 0 0 0 1.6713 -0.6754 1.8957 C 0 0 0 0 0 0 2.4644 -0.0371 0.9226 C 0 0 0 0 0 0 1.9534 0.0914 -0.3865 C 0 0 0 0 0 0 0.6798 -0.4025 -0.7463 C 0 0 0 0 0 0 -0.0987 -1.0460 0.2607 C 0 0 0 0 0 0 -1.3368 -1.5724 -0.0081 O 0 0 0 0 0 0 0.2349 -0.2263 -2.1391 C 0 0 0 0 0 0 0.8536 0.3661 -3.2149 C 0 0 0 0 0 0 -0.0405 0.2536 -4.3335 C 0 0 0 0 0 0 0.0097 0.6545 -5.6890 C 0 0 0 0 0 0 -1.0569 0.3883 -6.5774 C 0 0 0 0 0 0 -2.2080 -0.2926 -6.1062 C 0 0 0 0 0 0 -2.2822 -0.7007 -4.7623 C 0 0 0 0 0 0 -1.2115 -0.4279 -3.8948 C 0 0 0 0 0 0 -0.9948 -0.6923 -2.5626 N 0 0 0 0 0 0 -1.5928 -1.1663 -1.8875 H 0 0 0 0 0 0 -3.5407 -0.6200 -7.1518 Cl 0 0 0 0 0 0 -0.9288 0.8405 -7.9649 C 0 0 0 0 0 0 -0.5335 2.0985 -8.2061 N 0 0 0 0 0 0 3.7957 0.4854 1.2711 C 0 0 0 0 0 0 4.4397 0.4865 2.5352 C 0 0 0 0 0 0 5.6199 1.0427 2.4289 N 0 0 0 0 0 0 5.6792 1.3703 1.1138 N 0 0 3 0 0 0 4.5822 1.0441 0.3820 N 0 0 0 0 0 0 6.4864 1.8264 0.7081 H 0 0 0 0 0 0 -2.5017 -3.5744 5.4404 H 0 0 0 0 0 0 -0.3516 -4.5766 4.6881 H 0 0 0 0 0 0 0.9836 -3.4717 2.9142 H 0 0 0 0 0 0 -1.9708 -0.3410 2.6462 H 0 0 0 0 0 0 -3.3068 -1.4539 4.4161 H 0 0 0 0 0 0 2.0341 -0.7838 2.9068 H 0 0 0 0 0 0 2.5622 0.5814 -1.1300 H 0 0 0 0 0 0 -1.6782 -2.0039 0.7664 H 0 0 0 0 0 0 1.8279 0.8315 -3.2292 H 0 0 0 0 0 0 0.9011 1.1516 -6.0400 H 0 0 0 0 0 0 -3.1581 -1.2167 -4.3955 H 0 0 0 0 0 0 -1.0671 0.2609 -9.9661 H 0 0 0 0 0 0 -0.4207 2.7172 -7.4110 H 0 0 0 0 0 0 -0.4036 2.4888 -9.1278 H 0 0 0 0 0 0 4.0886 0.1118 3.4856 H 0 0 0 0 0 0 -1.1545 0.0110 -8.9927 N 0 3 0 0 0 0 -1.5184 -0.9123 -8.7778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 47 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943253 > 20.455 > 5.51075e-05 > 1 > ZINC03943253-1702 $$$$ ZINC03943253 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.9532 -3.1214 4.6737 C 0 0 0 0 0 0 -0.7365 -3.6858 4.2474 C 0 0 0 0 0 0 0.0221 -3.0499 3.2454 C 0 0 0 0 0 0 -0.4261 -1.8480 2.6561 C 0 0 0 0 0 0 -1.6460 -1.2880 3.0961 C 0 0 0 0 0 0 -2.4073 -1.9201 4.0982 C 0 0 0 0 0 0 0.3671 -1.1911 1.6032 C 0 0 0 0 0 0 1.6418 -0.6852 1.9222 C 0 0 0 0 0 0 2.4331 -0.0430 0.9516 C 0 0 0 0 0 0 1.9289 0.0858 -0.3582 C 0 0 0 0 0 0 0.6589 -0.4125 -0.7234 C 0 0 0 0 0 0 -0.1213 -1.0596 0.2799 C 0 0 0 0 0 0 -1.3571 -1.5885 0.0050 O 0 0 0 0 0 0 0.2214 -0.2350 -2.1179 C 0 0 0 0 0 0 0.8515 0.3519 -3.1897 C 0 0 0 0 0 0 -0.0363 0.2466 -4.3131 C 0 0 0 0 0 0 0.0270 0.6473 -5.6678 C 0 0 0 0 0 0 -1.0359 0.3913 -6.5635 C 0 0 0 0 0 0 -2.1961 -0.2797 -6.1002 C 0 0 0 0 0 0 -2.2829 -0.6881 -4.7570 C 0 0 0 0 0 0 -1.2158 -0.4250 -3.8820 C 0 0 0 0 0 0 -1.0097 -0.6916 -2.5482 N 0 0 0 0 0 0 -1.6142 -1.1628 -1.8774 H 0 0 0 0 0 0 -3.5246 -0.5950 -7.1550 Cl 0 0 0 0 0 0 -0.8931 0.8442 -7.9492 C 0 0 0 0 0 0 -0.4799 2.0975 -8.1853 N 0 0 0 0 0 0 3.7579 0.4847 1.3028 C 0 0 0 0 0 0 4.4249 0.4942 2.4985 C 0 0 0 0 0 0 5.6152 1.1227 2.2001 N 0 0 0 0 0 0 5.6921 1.4836 0.9062 N 0 0 0 0 0 0 4.5826 1.1061 0.3567 N 0 0 0 0 0 0 6.3728 1.3141 2.8419 H 0 0 0 0 0 0 -2.5346 -3.6070 5.4450 H 0 0 0 0 0 0 -0.3842 -4.6067 4.6902 H 0 0 0 0 0 0 0.9541 -3.4928 2.9234 H 0 0 0 0 0 0 -1.9982 -0.3598 2.6677 H 0 0 0 0 0 0 -3.3373 -1.4808 4.4304 H 0 0 0 0 0 0 2.0083 -0.7894 2.9322 H 0 0 0 0 0 0 2.5413 0.5799 -1.0960 H 0 0 0 0 0 0 -1.6995 -2.0234 0.7769 H 0 0 0 0 0 0 1.8300 0.8092 -3.1980 H 0 0 0 0 0 0 0.9257 1.1363 -6.0116 H 0 0 0 0 0 0 -3.1656 -1.1968 -4.3964 H 0 0 0 0 0 0 -1.0235 0.2698 -9.9522 H 0 0 0 0 0 0 -0.3612 2.7119 -7.3875 H 0 0 0 0 0 0 -0.3364 2.4877 -9.1049 H 0 0 0 0 0 0 4.1653 0.1281 3.4806 H 0 0 0 0 0 0 -1.1223 0.0196 -8.9800 N 0 3 0 0 0 0 -1.4983 -0.8997 -8.7691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 47 1 0 0 0 28 29 1 0 0 0 29 32 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943253 > 7.06204 > 7.70564e-05 > 1 > ZINC03943253-1703 $$$$ ZINC03943253 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.9551 -3.0961 4.6611 C 0 0 0 0 0 0 -0.7194 -3.6437 4.2693 C 0 0 0 0 0 0 0.0439 -3.0145 3.2667 C 0 0 0 0 0 0 -0.4184 -1.8359 2.6419 C 0 0 0 0 0 0 -1.6571 -1.2918 3.0485 C 0 0 0 0 0 0 -2.4234 -1.9176 4.0510 C 0 0 0 0 0 0 0.3807 -1.1859 1.5886 C 0 0 0 0 0 0 1.6507 -0.6725 1.9117 C 0 0 0 0 0 0 2.4512 -0.0432 0.9417 C 0 0 0 0 0 0 1.9572 0.0767 -0.3730 C 0 0 0 0 0 0 0.6871 -0.4212 -0.7415 C 0 0 0 0 0 0 -0.0961 -1.0683 0.2603 C 0 0 0 0 0 0 -1.3253 -1.6090 -0.0203 O 0 0 0 0 0 0 0.2465 -0.2417 -2.1358 C 0 0 0 0 0 0 0.8323 0.4175 -3.1914 C 0 0 0 0 0 0 -0.0472 0.2783 -4.3197 C 0 0 0 0 0 0 -0.0192 0.7222 -5.6628 C 0 0 0 0 0 0 -1.0633 0.4132 -6.5645 C 0 0 0 0 0 0 -2.1679 -0.3567 -6.1201 C 0 0 0 0 0 0 -2.2194 -0.8087 -4.7893 C 0 0 0 0 0 0 -1.1725 -0.4915 -3.9083 C 0 0 0 0 0 0 -0.9458 -0.7778 -2.5825 N 0 0 0 0 0 0 -1.5263 -1.2903 -1.9201 H 0 0 0 0 0 0 -3.4725 -0.7398 -7.1819 Cl 0 0 0 0 0 0 -0.9636 0.9161 -7.9372 C 0 0 0 0 0 0 -0.6563 2.2054 -8.1384 N 0 0 0 0 0 0 3.7636 0.4766 1.3055 C 0 0 0 0 0 0 4.2869 0.9824 2.4635 C 0 0 0 0 0 0 5.6219 1.3211 2.2339 N 0 0 0 0 0 0 5.9409 1.0334 1.0116 N 0 0 0 0 0 0 4.8325 0.5238 0.4372 N 0 0 0 0 0 0 4.8420 0.1884 -0.5130 H 0 0 0 0 0 0 -2.5396 -3.5761 5.4336 H 0 0 0 0 0 0 -0.3551 -4.5458 4.7403 H 0 0 0 0 0 0 0.9915 -3.4439 2.9736 H 0 0 0 0 0 0 -2.0204 -0.3798 2.5953 H 0 0 0 0 0 0 -3.3675 -1.4902 4.3580 H 0 0 0 0 0 0 2.0133 -0.7691 2.9253 H 0 0 0 0 0 0 2.5641 0.5767 -1.1104 H 0 0 0 0 0 0 -1.6752 -2.0312 0.7559 H 0 0 0 0 0 0 1.7708 0.9506 -3.1867 H 0 0 0 0 0 0 0.8369 1.2892 -5.9952 H 0 0 0 0 0 0 -3.0610 -1.3916 -4.4429 H 0 0 0 0 0 0 -1.0588 0.3913 -9.9560 H 0 0 0 0 0 0 -0.5933 2.8078 -7.3255 H 0 0 0 0 0 0 -0.5535 2.6315 -9.0477 H 0 0 0 0 0 0 3.8232 1.1374 3.4278 H 0 0 0 0 0 0 -1.1289 0.1052 -8.9910 N 0 3 0 0 0 0 -1.4313 -0.8465 -8.8072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943253 > 13.8493 > 7.14771e-05 > 1 > ZINC03943253-1704 $$$$ ZINC03943254 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.9316 -3.0958 4.6582 C 0 0 0 0 0 0 -0.7137 -3.6611 4.2363 C 0 0 0 0 0 0 0.0462 -3.0288 3.2331 C 0 0 0 0 0 0 -0.4018 -1.8296 2.6380 C 0 0 0 0 0 0 -1.6227 -1.2686 3.0737 C 0 0 0 0 0 0 -2.3854 -1.8972 4.0770 C 0 0 0 0 0 0 0.3933 -1.1762 1.5841 C 0 0 0 0 0 0 1.6695 -0.6745 1.9024 C 0 0 0 0 0 0 2.4656 -0.0350 0.9324 C 0 0 0 0 0 0 1.9588 0.0944 -0.3783 C 0 0 0 0 0 0 0.6866 -0.3998 -0.7426 C 0 0 0 0 0 0 -0.0949 -1.0445 0.2613 C 0 0 0 0 0 0 -1.3319 -1.5711 -0.0120 O 0 0 0 0 0 0 0.2462 -0.2226 -2.1367 C 0 0 0 0 0 0 0.8690 0.3696 -3.2103 C 0 0 0 0 0 0 -0.0215 0.2591 -4.3321 C 0 0 0 0 0 0 0.0353 0.6620 -5.6875 C 0 0 0 0 0 0 -1.0337 0.4023 -6.5759 C 0 0 0 0 0 0 -2.1771 -0.2888 -6.1109 C 0 0 0 0 0 0 -2.2611 -0.6992 -4.7697 C 0 0 0 0 0 0 -1.1949 -0.4228 -3.8973 C 0 0 0 0 0 0 -0.9824 -0.6878 -2.5643 N 0 0 0 0 0 0 -1.5822 -1.1627 -1.8915 H 0 0 0 0 0 0 -3.1883 -0.5710 -6.9651 F 0 0 0 0 0 0 -0.9389 0.8479 -7.9688 C 0 0 0 0 0 0 -0.3781 2.0334 -8.2503 N 0 0 0 0 0 0 3.7955 0.4877 1.2858 C 0 0 0 0 0 0 4.4356 0.4874 2.5518 C 0 0 0 0 0 0 5.6158 1.0444 2.4499 N 0 0 0 0 0 0 5.6790 1.3738 1.1354 N 0 0 3 0 0 0 4.5844 1.0481 0.3999 N 0 0 0 0 0 0 6.4873 1.8308 0.7328 H 0 0 0 0 0 0 -2.5137 -3.5783 5.4309 H 0 0 0 0 0 0 -0.3611 -4.5794 4.6842 H 0 0 0 0 0 0 0.9794 -3.4724 2.9156 H 0 0 0 0 0 0 -1.9747 -0.3420 2.6418 H 0 0 0 0 0 0 -3.3160 -1.4569 4.4064 H 0 0 0 0 0 0 2.0291 -0.7836 2.9146 H 0 0 0 0 0 0 2.5698 0.5853 -1.1192 H 0 0 0 0 0 0 -1.6755 -2.0036 0.7610 H 0 0 0 0 0 0 1.8438 0.8340 -3.2210 H 0 0 0 0 0 0 0.9305 1.1558 -6.0317 H 0 0 0 0 0 0 -3.1351 -1.2252 -4.4139 H 0 0 0 0 0 0 -1.3303 0.3020 -9.9495 H 0 0 0 0 0 0 -0.1138 2.6285 -7.4740 H 0 0 0 0 0 0 -0.2624 2.3994 -9.1838 H 0 0 0 0 0 0 4.0818 0.1112 3.5006 H 0 0 0 0 0 0 -1.3923 0.0794 -8.9678 N 0 3 0 0 0 0 -1.9259 -0.7450 -8.7030 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 47 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943254 > 19.7629 > 4.08003e-05 > 1 > ZINC03943254-1705 $$$$ ZINC03943254 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.9646 -3.1013 4.6530 C 0 0 0 0 0 0 -0.7270 -3.6474 4.2647 C 0 0 0 0 0 0 0.0391 -3.0163 3.2655 C 0 0 0 0 0 0 -0.4221 -1.8375 2.6405 C 0 0 0 0 0 0 -1.6627 -1.2950 3.0435 C 0 0 0 0 0 0 -2.4318 -1.9225 4.0426 C 0 0 0 0 0 0 0.3799 -1.1855 1.5906 C 0 0 0 0 0 0 1.6483 -0.6712 1.9186 C 0 0 0 0 0 0 2.4515 -0.0401 0.9521 C 0 0 0 0 0 0 1.9620 0.0807 -0.3642 C 0 0 0 0 0 0 0.6937 -0.4180 -0.7376 C 0 0 0 0 0 0 -0.0924 -1.0670 0.2607 C 0 0 0 0 0 0 -1.3199 -1.6088 -0.0246 O 0 0 0 0 0 0 0.2577 -0.2373 -2.1332 C 0 0 0 0 0 0 0.8459 0.4248 -3.1857 C 0 0 0 0 0 0 -0.0289 0.2860 -4.3176 C 0 0 0 0 0 0 0.0049 0.7337 -5.6601 C 0 0 0 0 0 0 -1.0404 0.4281 -6.5626 C 0 0 0 0 0 0 -2.1341 -0.3554 -6.1261 C 0 0 0 0 0 0 -2.1946 -0.8117 -4.7985 C 0 0 0 0 0 0 -1.1542 -0.4883 -3.9116 C 0 0 0 0 0 0 -0.9315 -0.7759 -2.5851 N 0 0 0 0 0 0 -1.5128 -1.2914 -1.9256 H 0 0 0 0 0 0 -3.1199 -0.6808 -6.9944 F 0 0 0 0 0 0 -0.9740 0.9235 -7.9405 C 0 0 0 0 0 0 -0.5013 2.1554 -8.1820 N 0 0 0 0 0 0 3.7622 0.4804 1.3208 C 0 0 0 0 0 0 4.2804 0.9882 2.4802 C 0 0 0 0 0 0 5.6163 1.3266 2.2560 N 0 0 0 0 0 0 5.9408 1.0368 1.0356 N 0 0 0 0 0 0 4.8350 0.5260 0.4572 N 0 0 0 0 0 0 4.8487 0.1887 -0.4923 H 0 0 0 0 0 0 -2.5512 -3.5827 5.4229 H 0 0 0 0 0 0 -0.3636 -4.5497 4.7359 H 0 0 0 0 0 0 0.9881 -3.4445 2.9751 H 0 0 0 0 0 0 -2.0252 -0.3828 2.5900 H 0 0 0 0 0 0 -3.3773 -1.4963 4.3469 H 0 0 0 0 0 0 2.0075 -0.7685 2.9334 H 0 0 0 0 0 0 2.5711 0.5820 -1.0989 H 0 0 0 0 0 0 -1.6721 -2.0320 0.7499 H 0 0 0 0 0 0 1.7832 0.9601 -3.1762 H 0 0 0 0 0 0 0.8632 1.3007 -5.9849 H 0 0 0 0 0 0 -3.0319 -1.4071 -4.4644 H 0 0 0 0 0 0 -1.3199 0.4145 -9.9395 H 0 0 0 0 0 0 -0.2886 2.7463 -7.3870 H 0 0 0 0 0 0 -0.4117 2.5579 -9.1034 H 0 0 0 0 0 0 3.8124 1.1449 3.4422 H 0 0 0 0 0 0 -1.3666 0.1559 -8.9657 N 0 3 0 0 0 0 -1.8413 -0.7124 -8.7305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943254 > 13.1564 > 0.000100706 > 1 > ZINC03943254-1706 $$$$ ZINC03943254 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -1.9624 -3.1258 4.6660 C 0 0 0 0 0 0 -0.7440 -3.6889 4.2430 C 0 0 0 0 0 0 0.0175 -3.0514 3.2442 C 0 0 0 0 0 0 -0.4297 -1.8491 2.6548 C 0 0 0 0 0 0 -1.6513 -1.2904 3.0914 C 0 0 0 0 0 0 -2.4155 -1.9241 4.0904 C 0 0 0 0 0 0 0.3666 -1.1905 1.6053 C 0 0 0 0 0 0 1.6398 -0.6838 1.9291 C 0 0 0 0 0 0 2.4337 -0.0399 0.9619 C 0 0 0 0 0 0 1.9339 0.0895 -0.3496 C 0 0 0 0 0 0 0.6657 -0.4096 -0.7197 C 0 0 0 0 0 0 -0.1174 -1.0583 0.2804 C 0 0 0 0 0 0 -1.3517 -1.5880 0.0008 O 0 0 0 0 0 0 0.2329 -0.2314 -2.1155 C 0 0 0 0 0 0 0.8673 0.3550 -3.1851 C 0 0 0 0 0 0 -0.0167 0.2517 -4.3117 C 0 0 0 0 0 0 0.0534 0.6543 -5.6663 C 0 0 0 0 0 0 -1.0117 0.4049 -6.5620 C 0 0 0 0 0 0 -2.1645 -0.2761 -6.1051 C 0 0 0 0 0 0 -2.2613 -0.6866 -4.7645 C 0 0 0 0 0 0 -1.1988 -0.4199 -3.8846 C 0 0 0 0 0 0 -0.9971 -0.6871 -2.5499 N 0 0 0 0 0 0 -1.6034 -1.1592 -1.8815 H 0 0 0 0 0 0 -3.1724 -0.5487 -6.9662 F 0 0 0 0 0 0 -0.9022 0.8514 -7.9534 C 0 0 0 0 0 0 -0.3243 2.0300 -8.2292 N 0 0 0 0 0 0 3.7569 0.4887 1.3180 C 0 0 0 0 0 0 4.4202 0.4967 2.5158 C 0 0 0 0 0 0 5.6107 1.1272 2.2222 N 0 0 0 0 0 0 5.6910 1.4907 0.9292 N 0 0 0 0 0 0 4.5836 1.1129 0.3757 N 0 0 0 0 0 0 6.3661 1.3183 2.8666 H 0 0 0 0 0 0 -2.5461 -3.6126 5.4349 H 0 0 0 0 0 0 -0.3925 -4.6100 4.6860 H 0 0 0 0 0 0 0.9508 -3.4933 2.9248 H 0 0 0 0 0 0 -2.0027 -0.3619 2.6629 H 0 0 0 0 0 0 -3.3469 -1.4858 4.4200 H 0 0 0 0 0 0 2.0028 -0.7885 2.9403 H 0 0 0 0 0 0 2.5484 0.5849 -1.0848 H 0 0 0 0 0 0 -1.6962 -2.0242 0.7711 H 0 0 0 0 0 0 1.8463 0.8112 -3.1897 H 0 0 0 0 0 0 0.9559 1.1398 -6.0032 H 0 0 0 0 0 0 -3.1424 -1.2050 -4.4150 H 0 0 0 0 0 0 -1.2862 0.3130 -9.9374 H 0 0 0 0 0 0 -0.0546 2.6187 -7.4497 H 0 0 0 0 0 0 -0.1956 2.3957 -9.1610 H 0 0 0 0 0 0 4.1580 0.1284 3.4964 H 0 0 0 0 0 0 -1.3587 0.0902 -8.9566 N 0 3 0 0 0 0 -1.9035 -0.7283 -8.6963 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 48 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 47 1 0 0 0 28 29 1 0 0 0 29 32 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03943254 > 6.36826 > 8.91121e-05 > 1 > ZINC03943254-1707 $$$$ ZINC03943357 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -15.5127 4.7577 1.4230 C 0 0 0 0 0 0 -15.9645 3.6080 0.7500 C 0 0 0 0 0 0 -15.0402 2.7678 0.1015 C 0 0 0 0 0 0 -13.6652 3.0758 0.1176 C 0 0 0 0 0 0 -13.2012 4.2392 0.7804 C 0 0 0 0 0 0 -14.1385 5.0663 1.4381 C 0 0 0 0 0 0 -11.7754 4.6113 0.7972 C 0 0 0 0 0 0 -11.0830 5.1607 -0.3047 C 0 0 0 0 0 0 -9.7201 5.4227 -0.0903 C 0 0 0 0 0 0 -9.1093 5.1757 1.0874 N 0 0 0 0 0 0 -9.8770 4.6898 2.0450 C 0 0 0 0 0 0 -11.1568 4.4038 1.9802 N 0 0 0 0 0 0 -9.2807 4.4113 3.2458 N 0 0 0 0 0 0 -7.8953 4.6555 3.6011 C 0 0 0 0 0 0 -6.9528 3.6699 2.8911 C 0 0 0 0 0 0 -5.5796 4.1449 2.8840 N 0 0 0 0 0 0 -4.5697 3.6367 2.1523 C 0 0 0 0 0 0 -4.7055 2.4936 1.3296 C 0 0 0 0 0 0 -3.5986 2.0277 0.5841 C 0 0 0 0 0 0 -2.3615 2.7027 0.6666 C 0 0 0 0 0 0 -2.2804 3.8366 1.5050 C 0 0 0 0 0 0 -1.1904 2.2375 -0.0989 N 0 3 0 0 0 0 -1.3287 1.2445 -0.8028 O 0 0 0 0 0 0 -0.1479 2.8703 0.0163 O 0 5 0 0 0 0 -11.6825 5.4518 -1.6069 C 0 0 0 0 0 0 -12.9676 5.7505 -1.8599 N 0 0 0 0 0 0 -13.7141 5.8135 -1.1816 H 0 0 0 0 0 0 -13.1180 5.9618 -3.2199 C 0 0 0 0 0 0 -11.8678 5.7853 -3.7571 C 0 0 0 0 0 0 -10.9746 5.4728 -2.7334 N 0 0 0 0 0 0 -12.5665 2.0090 -0.6842 Cl 0 0 0 0 0 0 -16.2197 5.3989 1.9319 H 0 0 0 0 0 0 -17.0180 3.3646 0.7377 H 0 0 0 0 0 0 -15.3852 1.8797 -0.4090 H 0 0 0 0 0 0 -13.7919 5.9456 1.9625 H 0 0 0 0 0 0 -9.0965 5.8382 -0.8684 H 0 0 0 0 0 0 -9.9267 4.0877 3.9518 H 0 0 0 0 0 0 -7.7806 4.5977 4.6843 H 0 0 0 0 0 0 -7.6669 5.6825 3.3097 H 0 0 0 0 0 0 -7.2630 3.5400 1.8537 H 0 0 0 0 0 0 -7.0077 2.6878 3.3632 H 0 0 0 0 0 0 -5.4350 5.0115 3.3807 H 0 0 0 0 0 0 -5.6446 1.9628 1.2488 H 0 0 0 0 0 0 -3.6963 1.1568 -0.0499 H 0 0 0 0 0 0 -1.3681 4.4111 1.6235 H 0 0 0 0 0 0 -14.0623 6.2122 -3.6826 H 0 0 0 0 0 0 -11.5430 5.8589 -4.7856 H 0 0 0 0 0 0 -3.3678 4.2557 2.2060 N 0 3 0 0 0 0 -3.2408 5.0842 2.7930 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 21 48 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 48 49 1 0 0 0 M CHG 3 22 1 24 -1 48 1 M END > ZINC03943357 > -73.8638 > 0.000120005 > 1 > ZINC03943357-1708 $$$$ ZINC03943357 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -15.0626 3.0967 1.8024 C 0 0 0 0 0 0 -15.6836 2.3974 0.7519 C 0 0 0 0 0 0 -15.1111 2.4114 -0.5333 C 0 0 0 0 0 0 -13.9216 3.1278 -0.7729 C 0 0 0 0 0 0 -13.2931 3.8467 0.2750 C 0 0 0 0 0 0 -13.8735 3.8125 1.5624 C 0 0 0 0 0 0 -12.0504 4.6123 0.0671 C 0 0 0 0 0 0 -12.0033 5.8597 -0.6005 C 0 0 0 0 0 0 -10.7178 6.4289 -0.6882 C 0 0 0 0 0 0 -9.6252 5.8463 -0.1677 N 0 0 0 0 0 0 -9.8060 4.6915 0.4434 C 0 0 0 0 0 0 -10.9451 4.0553 0.5986 N 0 0 0 0 0 0 -8.7124 4.0690 0.9792 N 0 0 0 0 0 0 -7.3379 4.5332 0.9073 C 0 0 0 0 0 0 -6.3591 3.5506 1.5668 C 0 0 0 0 0 0 -4.9848 4.0221 1.4789 N 0 0 0 0 0 0 -3.8859 3.3976 1.9477 C 0 0 0 0 0 0 -3.9241 2.1511 2.6162 C 0 0 0 0 0 0 -2.7231 1.5628 3.0773 C 0 0 0 0 0 0 -1.4920 2.2214 2.8688 C 0 0 0 0 0 0 -1.5114 3.4630 2.1961 C 0 0 0 0 0 0 -0.2257 1.6304 3.3393 N 0 3 0 0 0 0 -0.2832 0.5510 3.9154 O 0 0 0 0 0 0 0.8059 2.2546 3.1254 O 0 5 0 0 0 0 -13.1877 6.5332 -1.1651 C 0 0 0 0 0 0 -13.8763 7.5229 -0.5845 N 0 0 0 0 0 0 -13.6798 7.9348 0.3242 H 0 0 0 0 0 0 -14.9115 7.8914 -1.4106 C 0 0 0 0 0 0 -14.8367 7.0909 -2.5274 C 0 0 0 0 0 0 -13.2542 3.1181 -2.3688 Cl 0 0 0 0 0 0 -15.4938 3.0721 2.7946 H 0 0 0 0 0 0 -16.5920 1.8388 0.9348 H 0 0 0 0 0 0 -15.5835 1.8607 -1.3350 H 0 0 0 0 0 0 -13.3917 4.3311 2.3791 H 0 0 0 0 0 0 -10.5662 7.3781 -1.1812 H 0 0 0 0 0 0 -8.9290 3.1865 1.4182 H 0 0 0 0 0 0 -7.2852 5.5123 1.3872 H 0 0 0 0 0 0 -7.0850 4.6808 -0.1444 H 0 0 0 0 0 0 -6.4295 2.5750 1.0826 H 0 0 0 0 0 0 -6.6204 3.4138 2.6177 H 0 0 0 0 0 0 -4.8708 4.9103 1.0113 H 0 0 0 0 0 0 -4.8537 1.6265 2.7883 H 0 0 0 0 0 0 -2.7421 0.6100 3.5894 H 0 0 0 0 0 0 -0.6093 4.0319 1.9967 H 0 0 0 0 0 0 -15.6179 8.6765 -1.1574 H 0 0 0 0 0 0 -15.4607 7.0523 -3.4138 H 0 0 0 0 0 0 -2.6868 3.9976 1.7670 N 0 3 0 0 0 0 -2.6231 4.8995 1.2875 H 0 0 0 0 0 0 -13.7576 6.2624 -2.3451 N 0 3 0 0 0 0 -13.4624 5.5388 -2.9972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 47 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 49 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 49 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 4 22 1 24 -1 47 1 49 1 M END > ZINC03943357 > 2.00382 > 9.04821e-05 > 1 > ZINC03943357-1709 $$$$ ZINC03944062 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.3353 2.8823 1.0031 C 0 0 0 0 0 0 1.1122 1.6004 1.4108 S 0 0 0 0 0 0 0.1549 2.1238 2.3921 O 0 0 0 0 0 0 1.8018 0.3219 1.6120 O 0 0 0 0 0 0 0.2431 1.3931 -0.0611 N 0 0 0 0 0 0 -0.8855 2.0008 -0.4709 C 0 0 0 0 0 0 -1.2038 3.3209 -0.0847 C 0 0 0 0 0 0 -2.3943 3.9253 -0.5287 C 0 0 0 0 0 0 -3.2781 3.2164 -1.3627 C 0 0 0 0 0 0 -2.9705 1.8968 -1.7604 C 0 0 0 0 0 0 -1.7702 1.2988 -1.3179 C 0 0 0 0 0 0 -3.9269 1.1205 -2.6454 C 0 0 2 0 0 0 -3.7107 0.0551 -2.5376 H 0 0 0 0 0 0 -3.8153 1.5357 -4.1208 C 0 0 0 0 0 0 -5.1334 1.4475 -6.2338 C 0 0 0 0 0 0 -6.3322 0.7637 -6.9043 C 0 0 0 0 0 0 -6.5570 1.2530 -8.2529 N 0 0 0 0 0 0 -7.4957 0.8153 -9.1172 C 0 0 0 0 0 0 -8.3954 -0.2200 -8.7808 C 0 0 0 0 0 0 -9.3627 -0.6518 -9.7083 C 0 0 0 0 0 0 -9.4588 -0.0660 -10.9897 C 0 0 0 0 0 0 -10.3025 -0.2621 -12.1403 C 0 0 0 0 0 0 -11.3799 -1.1207 -12.4598 C 0 0 0 0 0 0 -12.0103 -1.0564 -13.7180 C 0 0 0 0 0 0 -11.5717 -0.1285 -14.6809 C 0 0 0 0 0 0 -10.5016 0.7363 -14.3862 C 0 0 0 0 0 0 -9.8724 0.6707 -13.1277 C 0 0 0 0 0 0 -8.8125 1.4108 -12.6149 N 0 0 0 0 0 0 -8.3233 2.1410 -13.1109 H 0 0 0 0 0 0 -8.5473 0.9774 -11.3183 C 0 0 0 0 0 0 -7.5784 1.4117 -10.3921 C 0 0 0 0 0 0 -5.2811 1.3180 -2.2888 O 0 0 0 0 0 0 1.8269 3.8023 0.7285 H 0 0 0 0 0 0 2.9466 3.0555 1.8876 H 0 0 0 0 0 0 2.9669 2.5325 0.1900 H 0 0 0 0 0 0 0.3722 0.4498 -0.3905 H 0 0 0 0 0 0 -0.5505 3.8798 0.5693 H 0 0 0 0 0 0 -2.6315 4.9323 -0.2145 H 0 0 0 0 0 0 -4.1946 3.6931 -1.6823 H 0 0 0 0 0 0 -1.5324 0.2864 -1.6118 H 0 0 0 0 0 0 -3.8982 2.6217 -4.1994 H 0 0 0 0 0 0 -2.8461 1.2558 -4.5374 H 0 0 0 0 0 0 -5.3039 2.5246 -6.1784 H 0 0 0 0 0 0 -4.2320 1.2912 -6.8296 H 0 0 0 0 0 0 -6.1731 -0.3154 -6.9527 H 0 0 0 0 0 0 -7.2409 0.9296 -6.3216 H 0 0 0 0 0 0 -6.0006 2.0277 -8.5908 H 0 0 0 0 0 0 -8.3673 -0.7007 -7.8157 H 0 0 0 0 0 0 -10.0465 -1.4438 -9.4413 H 0 0 0 0 0 0 -11.7238 -1.8359 -11.7277 H 0 0 0 0 0 0 -12.8322 -1.7204 -13.9443 H 0 0 0 0 0 0 -12.0566 -0.0805 -15.6455 H 0 0 0 0 0 0 -10.1685 1.4470 -15.1282 H 0 0 0 0 0 0 -6.9035 2.2051 -10.6757 H 0 0 0 0 0 0 -5.3493 1.2418 -1.3407 H 0 0 0 0 0 0 -4.9192 0.9121 -4.8766 N 0 3 0 0 0 0 -5.7311 1.0957 -4.2926 H 0 0 0 0 0 0 -4.7875 -0.0872 -4.9097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 32 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 31 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 M CHG 1 56 1 M END > ZINC03944062 > 12_R_32_14_10_13 > -41.7624 > 9.88838e-05 > 1 > 12_R_32_14_10_13 > 12_R_32_14_10_13 > ZINC03944062-1710 $$$$ ZINC03945466 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.4059 2.1479 0.1478 C 0 0 0 0 0 0 -1.1207 1.3182 1.3589 C 0 0 0 0 0 0 -0.4386 1.7230 2.5559 C 0 0 0 0 0 0 0.1698 2.8997 3.0505 C 0 0 0 0 0 0 0.7650 2.9226 4.3294 C 0 0 0 0 0 0 0.7741 1.7673 5.1412 C 0 0 0 0 0 0 0.1629 0.5861 4.6719 C 0 0 0 0 0 0 -0.4263 0.5767 3.3954 C 0 0 0 0 0 0 -1.0819 -0.3813 2.6458 N 0 0 0 0 0 0 -1.2627 -1.3342 2.9269 H 0 0 0 0 0 0 -1.4935 0.0614 1.4312 N 0 0 0 0 0 0 1.3313 1.8059 6.3698 N 0 0 0 0 0 0 0.3697 1.7104 7.4704 C 0 0 0 0 0 0 2.6571 1.9008 6.6703 C 0 0 0 0 0 0 3.6387 1.8108 5.6733 C 0 0 0 0 0 0 4.9700 1.9150 6.0886 C 0 0 0 0 0 0 5.2998 2.0890 7.3769 N 0 0 0 0 0 0 4.2975 2.1552 8.2358 C 0 0 0 0 0 0 3.0096 2.0723 7.9608 N 0 0 0 0 0 0 4.5786 2.3470 9.5681 N 0 0 0 0 0 0 5.6976 2.5997 10.2763 C 0 0 0 0 0 0 6.9288 1.9769 9.9749 C 0 0 0 0 0 0 8.0753 2.2529 10.7432 C 0 0 0 0 0 0 8.0099 3.1473 11.8293 C 0 0 0 0 0 0 6.7740 3.7640 12.1420 C 0 0 0 0 0 0 5.6271 3.4859 11.3695 C 0 0 0 0 0 0 6.5959 4.9092 13.5170 S 0 0 0 0 0 0 7.6202 5.9583 13.4452 O 0 0 0 0 0 0 5.1744 5.2595 13.6421 O 0 0 0 0 0 0 6.9408 3.9631 14.8875 N 0 0 0 0 0 0 9.4539 3.4364 12.7348 Cl 0 0 0 0 0 0 -0.5645 2.1294 -0.5444 H 0 0 0 0 0 0 -1.5934 3.1871 0.4171 H 0 0 0 0 0 0 -2.2835 1.7840 -0.3872 H 0 0 0 0 0 0 0.1732 3.7901 2.4410 H 0 0 0 0 0 0 1.2174 3.8358 4.6902 H 0 0 0 0 0 0 0.1541 -0.3031 5.2823 H 0 0 0 0 0 0 0.5904 0.8421 8.0923 H 0 0 0 0 0 0 0.4247 2.6001 8.0988 H 0 0 0 0 0 0 -0.6590 1.6203 7.1186 H 0 0 0 0 0 0 3.3940 1.6654 4.6325 H 0 0 0 0 0 0 5.7815 1.8559 5.3786 H 0 0 0 0 0 0 3.7171 2.4939 10.0676 H 0 0 0 0 0 0 7.0055 1.2835 9.1492 H 0 0 0 0 0 0 9.0121 1.7748 10.4978 H 0 0 0 0 0 0 4.6949 3.9710 11.6183 H 0 0 0 0 0 0 7.2628 4.5813 15.6293 H 0 0 0 0 0 0 6.1022 3.4589 15.1644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03945466 > -148.111 > 9.14706e-05 > 1 > ZINC03945466-1711 $$$$ ZINC03945466 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.5024 1.9502 0.2723 C 0 0 0 0 0 0 -0.9145 1.1243 1.3665 C 0 0 0 0 0 0 -0.4134 1.6140 2.5601 C 0 0 0 0 0 0 -0.3037 2.9143 3.0833 C 0 0 0 0 0 0 0.2729 3.0652 4.3642 C 0 0 0 0 0 0 0.7302 1.9357 5.0917 C 0 0 0 0 0 0 0.5961 0.6375 4.5412 C 0 0 0 0 0 0 0.0219 0.5063 3.2658 C 0 0 0 0 0 0 -0.1694 -0.6506 2.5968 N 0 0 0 0 0 0 -1.0212 -0.9120 0.6952 H 0 0 0 0 0 0 -0.7553 -0.2508 1.4128 N 0 0 0 0 0 0 1.2694 2.1008 6.3195 N 0 0 0 0 0 0 0.2944 2.4043 7.3689 C 0 0 0 0 0 0 2.5907 2.0530 6.6426 C 0 0 0 0 0 0 3.5708 1.8320 5.6654 C 0 0 0 0 0 0 4.8990 1.8042 6.1025 C 0 0 0 0 0 0 5.2263 1.9806 7.3912 N 0 0 0 0 0 0 4.2238 2.1818 8.2288 C 0 0 0 0 0 0 2.9391 2.2325 7.9321 N 0 0 0 0 0 0 4.5033 2.3840 9.5599 N 0 0 0 0 0 0 5.6314 2.5332 10.2827 C 0 0 0 0 0 0 6.7921 1.7720 10.0218 C 0 0 0 0 0 0 7.9490 1.9432 10.8049 C 0 0 0 0 0 0 7.9635 2.8693 11.8659 C 0 0 0 0 0 0 6.7973 3.6253 12.1381 C 0 0 0 0 0 0 5.6400 3.4521 11.3509 C 0 0 0 0 0 0 6.7224 4.8209 13.4793 S 0 0 0 0 0 0 7.8574 5.7488 13.4020 O 0 0 0 0 0 0 5.3464 5.3290 13.5662 O 0 0 0 0 0 0 6.9365 3.8810 14.8804 N 0 0 0 0 0 0 9.4152 3.0249 12.7918 Cl 0 0 0 0 0 0 -0.7732 2.6684 -0.1031 H 0 0 0 0 0 0 -2.3696 2.5047 0.6314 H 0 0 0 0 0 0 -1.8228 1.3276 -0.5628 H 0 0 0 0 0 0 -0.6488 3.7722 2.5263 H 0 0 0 0 0 0 0.3695 4.0537 4.7899 H 0 0 0 0 0 0 0.9269 -0.2373 5.0802 H 0 0 0 0 0 0 0.3574 1.6657 8.1691 H 0 0 0 0 0 0 0.4933 3.3867 7.7987 H 0 0 0 0 0 0 -0.7311 2.4008 6.9969 H 0 0 0 0 0 0 3.3312 1.6882 4.6234 H 0 0 0 0 0 0 5.7103 1.6388 5.4092 H 0 0 0 0 0 0 3.6542 2.6346 10.0389 H 0 0 0 0 0 0 6.8061 1.0513 9.2163 H 0 0 0 0 0 0 8.8317 1.3591 10.5904 H 0 0 0 0 0 0 4.7622 4.0423 11.5687 H 0 0 0 0 0 0 7.3069 4.4812 15.6142 H 0 0 0 0 0 0 6.0436 3.4756 15.1498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03945466 > -126.691 > 0.000105041 > 1 > ZINC03945466-1712 $$$$ ZINC03945915 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.2116 -3.1214 -2.0610 C 0 0 0 0 0 0 3.0280 -1.6573 -2.4258 C 0 0 0 0 0 0 1.8211 -0.9947 -2.1147 C 0 0 0 0 0 0 1.6425 0.3675 -2.4420 C 0 0 0 0 0 0 2.6773 1.0586 -3.1191 C 0 0 0 0 0 0 3.8823 0.4004 -3.4299 C 0 0 0 0 0 0 4.0634 -0.9478 -3.0765 C 0 0 0 0 0 0 5.2757 -1.5783 -3.3834 N 0 0 0 0 0 0 6.2903 -1.5163 -2.5097 C 0 0 0 0 0 0 7.3700 -2.1662 -2.9262 N 0 0 0 0 0 0 7.0016 -2.6723 -4.1720 C 0 0 0 0 0 0 5.7157 -2.3117 -4.4721 C 0 0 0 0 0 0 4.9712 -2.6730 -5.7116 C 0 0 0 0 0 0 5.9403 -3.2472 -6.7711 C 0 0 0 0 0 0 7.0299 -4.1736 -6.1677 C 0 0 0 0 0 0 7.8771 -3.4871 -5.0677 C 0 0 0 0 0 0 0.4008 0.9657 -2.0974 N 0 0 0 0 0 0 0.1139 2.2682 -1.9286 C 0 0 0 0 0 0 0.9353 3.1817 -1.9953 O 0 0 0 0 0 0 -1.3252 2.6094 -1.5515 C 0 0 0 0 0 0 -1.3739 2.9595 -0.0723 C 0 0 0 0 0 0 -1.1417 4.2922 0.3314 C 0 0 0 0 0 0 -1.1242 4.6341 1.7004 C 0 0 0 0 0 0 -1.3710 3.6344 2.6681 C 0 0 0 0 0 0 -1.6067 2.3022 2.2674 C 0 0 0 0 0 0 -1.5965 1.9587 0.8994 C 0 0 0 0 0 0 -1.7819 0.6624 0.5116 O 0 0 0 0 0 0 -0.8253 6.0078 2.1026 C 0 0 0 0 0 0 -1.5481 6.6112 3.0464 N 0 0 0 0 0 0 4.0445 -3.2333 -1.3659 H 0 0 0 0 0 0 2.3194 -3.5466 -1.6029 H 0 0 0 0 0 0 3.4491 -3.7017 -2.9536 H 0 0 0 0 0 0 1.0359 -1.5411 -1.6130 H 0 0 0 0 0 0 2.5719 2.0913 -3.4158 H 0 0 0 0 0 0 4.6782 0.9201 -3.9418 H 0 0 0 0 0 0 6.2472 -1.0026 -1.5590 H 0 0 0 0 0 0 4.2189 -3.4233 -5.4674 H 0 0 0 0 0 0 4.4420 -1.8088 -6.1132 H 0 0 0 0 0 0 5.3810 -3.7628 -7.5521 H 0 0 0 0 0 0 6.4475 -2.4145 -7.2601 H 0 0 0 0 0 0 6.5295 -5.0359 -5.7257 H 0 0 0 0 0 0 7.6813 -4.5656 -6.9488 H 0 0 0 0 0 0 8.4308 -4.2305 -4.4943 H 0 0 0 0 0 0 8.6191 -2.8365 -5.5303 H 0 0 0 0 0 0 -0.3538 0.3299 -1.8823 H 0 0 0 0 0 0 -1.6566 3.4586 -2.1499 H 0 0 0 0 0 0 -2.0015 1.7863 -1.7853 H 0 0 0 0 0 0 -0.9543 5.0445 -0.4235 H 0 0 0 0 0 0 -1.3502 3.8715 3.7231 H 0 0 0 0 0 0 -1.7727 1.5461 3.0224 H 0 0 0 0 0 0 -2.0007 0.0678 1.2158 H 0 0 0 0 0 0 0.4257 7.6221 1.7493 H 0 0 0 0 0 0 -2.3529 6.1272 3.4224 H 0 0 0 0 0 0 -1.3641 7.5489 3.3705 H 0 0 0 0 0 0 0.1789 6.6695 1.5273 N 0 3 0 0 0 0 0.7532 6.1759 0.8531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 55 2 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03945915 > -22.1746 > 8.7632e-05 > 1 > ZINC03945915-1713 $$$$ ZINC03945915 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.1291 -3.3133 -2.0802 C 0 0 0 0 0 0 3.1846 -1.8098 -2.2926 C 0 0 0 0 0 0 2.0428 -1.0259 -2.0188 C 0 0 0 0 0 0 2.0585 0.3726 -2.2112 C 0 0 0 0 0 0 3.2393 0.9855 -2.6945 C 0 0 0 0 0 0 4.3815 0.2111 -2.9689 C 0 0 0 0 0 0 4.3582 -1.1827 -2.7717 C 0 0 0 0 0 0 5.5136 -1.9314 -3.0745 N 0 0 0 0 0 0 6.5110 -2.1855 -2.2149 C 0 0 0 0 0 0 7.0119 -3.1250 -4.1637 C 0 0 0 0 0 0 5.8090 -2.4929 -4.2929 C 0 0 0 0 0 0 4.9763 -2.4408 -5.5305 C 0 0 0 0 0 0 5.8206 -2.9158 -6.7396 C 0 0 0 0 0 0 6.7471 -4.1236 -6.4244 C 0 0 0 0 0 0 7.7244 -3.8727 -5.2455 C 0 0 0 0 0 0 0.8530 1.0850 -1.9595 N 0 0 0 0 0 0 0.6677 2.4059 -1.7890 C 0 0 0 0 0 0 1.5721 3.2275 -1.6536 O 0 0 0 0 0 0 -0.7801 2.8870 -1.7023 C 0 0 0 0 0 0 -1.1582 3.1719 -0.2563 C 0 0 0 0 0 0 -1.0884 4.4939 0.2375 C 0 0 0 0 0 0 -1.4330 4.7780 1.5775 C 0 0 0 0 0 0 -1.8514 3.7261 2.4231 C 0 0 0 0 0 0 -1.9209 2.4052 1.9330 C 0 0 0 0 0 0 -1.5721 2.1237 0.5959 C 0 0 0 0 0 0 -1.6321 0.8430 0.1235 O 0 0 0 0 0 0 -1.3552 6.1499 2.0818 C 0 0 0 0 0 0 -0.8008 6.4038 3.2673 N 0 0 0 0 0 0 3.8664 -3.6224 -1.3395 H 0 0 0 0 0 0 2.1475 -3.6331 -1.7291 H 0 0 0 0 0 0 3.3362 -3.8380 -3.0129 H 0 0 0 0 0 0 1.1437 -1.5074 -1.6615 H 0 0 0 0 0 0 3.2882 2.0484 -2.8800 H 0 0 0 0 0 0 5.2702 0.6959 -3.3463 H 0 0 0 0 0 0 6.5554 -1.8561 -1.1875 H 0 0 0 0 0 0 4.1096 -3.0891 -5.3946 H 0 0 0 0 0 0 4.5993 -1.4295 -5.6920 H 0 0 0 0 0 0 5.1647 -3.1426 -7.5817 H 0 0 0 0 0 0 6.4483 -2.0863 -7.0699 H 0 0 0 0 0 0 6.1107 -4.9751 -6.1766 H 0 0 0 0 0 0 7.3036 -4.4214 -7.3151 H 0 0 0 0 0 0 8.1230 -4.8146 -4.8655 H 0 0 0 0 0 0 8.5697 -3.2727 -5.5868 H 0 0 0 0 0 0 0.0158 0.5258 -1.8835 H 0 0 0 0 0 0 -0.8837 3.7907 -2.3037 H 0 0 0 0 0 0 -1.4604 2.1534 -2.1368 H 0 0 0 0 0 0 -0.7440 5.2842 -0.4163 H 0 0 0 0 0 0 -2.1344 3.9232 3.4483 H 0 0 0 0 0 0 -2.2446 1.6143 2.5955 H 0 0 0 0 0 0 -2.0248 0.2258 0.7255 H 0 0 0 0 0 0 -1.7914 8.1273 1.6547 H 0 0 0 0 0 0 -0.3632 5.6426 3.7696 H 0 0 0 0 0 0 -0.7463 7.3283 3.6687 H 0 0 0 0 0 0 -1.8400 7.1624 1.3627 N 0 3 0 0 0 0 -2.3159 6.9546 0.4943 H 0 0 0 0 0 0 7.4266 -2.9111 -2.8734 N 0 3 0 0 0 0 8.2950 -3.2406 -2.4657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 56 2 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 54 2 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03945915 > 46.7972 > 0.000104493 > 1 > ZINC03945915-1714 $$$$ ZINC03948910 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.5716 -6.5057 -1.0966 C 0 0 0 0 0 0 0.8046 -6.0135 -0.7063 C 0 0 0 0 0 0 1.0609 -4.6434 -0.5507 C 0 0 0 0 0 0 2.3562 -4.2255 -0.1829 C 0 0 0 0 0 0 3.3494 -5.2180 0.0159 C 0 0 0 0 0 0 4.6759 -4.8847 0.3853 C 0 0 0 0 0 0 5.6376 -5.8946 0.5752 C 0 0 0 0 0 0 5.2828 -7.2429 0.3984 C 0 0 0 0 0 0 3.9658 -7.5742 0.0316 C 0 0 0 0 0 0 2.9862 -6.5821 -0.1648 C 0 0 0 0 0 0 1.7403 -6.9588 -0.5161 N 0 0 0 0 0 0 2.6566 -2.7428 -0.0085 C 0 0 0 0 0 0 1.5238 -1.9158 -0.2510 O 0 0 0 0 0 0 1.6676 -0.5516 -0.1255 C 0 0 0 0 0 0 0.5304 0.2338 -0.3968 C 0 0 0 0 0 0 0.5811 1.6374 -0.2951 C 0 0 0 0 0 0 1.7727 2.2836 0.0941 C 0 0 0 0 0 0 2.9222 1.5021 0.3526 C 0 0 0 0 0 0 2.8709 0.0974 0.2482 C 0 0 0 0 0 0 1.8129 3.7818 0.1834 C 0 0 0 0 0 0 1.1252 4.4858 -0.5523 O 0 0 0 0 0 0 2.5931 4.2815 1.1501 N 0 0 0 0 0 0 2.7303 5.7001 1.4556 C 0 0 0 0 0 0 3.6800 6.4003 0.4695 C 0 0 0 0 0 0 3.8505 7.8987 0.7861 C 0 0 0 0 0 0 4.8190 8.6414 -0.1200 C 0 0 0 0 0 0 5.1541 8.0902 -1.3291 N 0 0 0 0 0 0 4.8175 7.2270 -1.7252 H 0 0 0 0 0 0 6.0197 8.9192 -1.9221 C 0 0 0 0 0 0 6.7587 8.7530 -3.3923 S 0 0 0 0 0 0 6.1412 9.9176 -1.0240 N 0 0 0 0 0 0 6.7289 10.7298 -1.1557 H 0 0 0 0 0 0 5.4027 9.7644 0.1080 N 0 0 0 0 0 0 -1.1924 -6.6221 -0.2085 H 0 0 0 0 0 0 -1.0577 -5.8000 -1.7699 H 0 0 0 0 0 0 -0.5125 -7.4697 -1.6030 H 0 0 0 0 0 0 0.2727 -3.9210 -0.7119 H 0 0 0 0 0 0 4.9792 -3.8597 0.5278 H 0 0 0 0 0 0 6.6498 -5.6362 0.8566 H 0 0 0 0 0 0 6.0173 -8.0225 0.5426 H 0 0 0 0 0 0 3.6846 -8.6063 -0.1069 H 0 0 0 0 0 0 3.4580 -2.4732 -0.6983 H 0 0 0 0 0 0 3.0100 -2.5854 1.0118 H 0 0 0 0 0 0 -0.3911 -0.2470 -0.6915 H 0 0 0 0 0 0 -0.3008 2.2226 -0.5168 H 0 0 0 0 0 0 3.8574 1.9723 0.6185 H 0 0 0 0 0 0 3.7728 -0.4578 0.4544 H 0 0 0 0 0 0 3.0632 3.6166 1.7439 H 0 0 0 0 0 0 1.7471 6.1757 1.4401 H 0 0 0 0 0 0 3.1056 5.7974 2.4750 H 0 0 0 0 0 0 4.6532 5.9068 0.4902 H 0 0 0 0 0 0 3.2880 6.2832 -0.5425 H 0 0 0 0 0 0 2.8845 8.4028 0.7386 H 0 0 0 0 0 0 4.2027 8.0100 1.8122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 33 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC03948910 > -19.2171 > 7.42644e-05 > 1 > ZINC03948910-1715 $$$$ ZINC03951088 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.5706 3.9547 -0.1919 C 0 0 0 0 0 0 0.3165 5.0402 -0.0596 C 0 0 0 0 0 0 1.7064 4.8129 -0.0542 C 0 0 0 0 0 0 2.2113 3.5032 -0.1860 C 0 0 0 0 0 0 1.3225 2.4017 -0.2857 C 0 0 0 0 0 0 -0.0688 2.6426 -0.3013 C 0 0 0 0 0 0 1.8156 0.9630 -0.3657 C 0 0 0 0 0 0 1.8255 0.4535 -1.6881 O 0 0 0 0 0 0 3.6128 3.3181 -0.1924 N 0 0 0 0 0 0 4.4865 3.0879 0.8646 C 0 0 0 0 0 0 5.7244 2.9322 0.2903 C 0 0 0 0 0 0 5.6058 3.0670 -1.0931 N 0 0 0 0 0 0 4.3256 3.3172 -1.3418 C 0 0 0 0 0 0 3.7206 3.6036 -2.9926 S 0 3 1 0 0 0 4.1960 2.0186 -3.7409 C 0 0 0 0 0 0 3.6518 1.8609 -5.1677 C 0 0 0 0 0 0 4.0804 0.5450 -5.8226 C 0 0 0 0 0 0 3.5237 0.5249 -7.1258 O 0 0 0 0 0 0 3.7663 -0.5699 -7.9267 C 0 0 0 0 0 0 4.5494 -1.6872 -7.5384 C 0 0 0 0 0 0 4.7454 -2.7660 -8.4233 C 0 0 0 0 0 0 4.1672 -2.7372 -9.7064 C 0 0 0 0 0 0 3.3795 -1.6335 -10.0983 C 0 0 0 0 0 0 3.1841 -0.5575 -9.2106 C 0 0 0 0 0 0 2.7282 -1.6526 -11.4706 C 0 0 0 0 0 0 3.5629 -2.4543 -12.4877 C 0 0 0 0 0 0 4.0677 -3.7799 -11.9068 C 0 0 0 0 0 0 4.2185 -4.7598 -12.6275 O 0 0 0 0 0 0 4.3638 -3.8172 -10.6004 N 0 0 0 0 0 0 2.0236 3.5995 -3.1036 O 0 0 0 0 0 0 -1.6396 4.1264 -0.1966 H 0 0 0 0 0 0 -0.0703 6.0447 0.0435 H 0 0 0 0 0 0 2.3887 5.6422 0.0583 H 0 0 0 0 0 0 -0.7574 1.8142 -0.3921 H 0 0 0 0 0 0 1.1579 0.3393 0.2415 H 0 0 0 0 0 0 2.8096 0.8597 0.0712 H 0 0 0 0 0 0 1.8329 -0.4950 -1.6393 H 0 0 0 0 0 0 4.1840 3.0441 1.9051 H 0 0 0 0 0 0 6.6792 2.7336 0.7589 H 0 0 0 0 0 0 5.2849 1.9576 -3.7384 H 0 0 0 0 0 0 3.8389 1.2094 -3.1068 H 0 0 0 0 0 0 2.5618 1.9054 -5.1535 H 0 0 0 0 0 0 3.9895 2.6928 -5.7868 H 0 0 0 0 0 0 5.1691 0.4863 -5.8743 H 0 0 0 0 0 0 3.7146 -0.3025 -5.2400 H 0 0 0 0 0 0 5.0144 -1.7459 -6.5671 H 0 0 0 0 0 0 5.3469 -3.6083 -8.1130 H 0 0 0 0 0 0 2.5776 0.2843 -9.5113 H 0 0 0 0 0 0 1.7365 -2.0963 -11.3744 H 0 0 0 0 0 0 2.5870 -0.6330 -11.8297 H 0 0 0 0 0 0 2.9903 -2.6389 -13.3971 H 0 0 0 0 0 0 4.4408 -1.8778 -12.7798 H 0 0 0 0 0 0 4.7610 -4.6755 -10.2516 H 0 0 0 0 0 0 1.7968 4.3429 -3.6425 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M CHG 1 14 1 M END > ZINC03951088 > 32.4341 > 0.00011173 > 1 > 14_R_30_13_15 > 14_R_30_13_15 > ZINC03951088-1716 $$$$ ZINC03952937 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.9452 -6.0993 -2.2700 C 0 0 0 0 0 0 7.1960 -4.6268 -2.6043 C 0 0 0 0 0 0 6.0287 -3.8756 -2.3101 O 0 0 0 0 0 0 6.0307 -2.5528 -2.5234 C 0 0 0 0 0 0 6.9769 -1.9004 -2.9664 O 0 0 0 0 0 0 4.6882 -1.8891 -2.1564 C 0 0 1 0 0 0 3.8905 -2.4344 -2.6626 H 0 0 0 0 0 0 4.4540 -1.9567 -0.6318 C 0 0 0 0 0 0 3.0617 -1.5167 -0.1996 C 0 0 0 0 0 0 2.7108 -0.1502 -0.2238 C 0 0 0 0 0 0 1.4306 0.2598 0.1966 C 0 0 0 0 0 0 0.4955 -0.6918 0.6514 C 0 0 0 0 0 0 0.8394 -2.0619 0.6884 C 0 0 0 0 0 0 2.1229 -2.4701 0.2569 C 0 0 0 0 0 0 -0.1233 -3.0478 1.1813 C 0 0 0 0 0 0 -1.3942 -3.0118 0.7802 N 0 0 0 0 0 0 4.6672 -0.5198 -2.5738 O 0 0 0 0 0 0 4.5152 -0.3178 -3.9786 C 0 0 0 0 0 0 5.2054 0.9529 -4.4482 C 0 0 0 0 0 0 4.6615 1.7169 -5.5028 C 0 0 0 0 0 0 5.3359 2.8638 -5.9732 C 0 0 0 0 0 0 6.5674 3.2519 -5.3975 C 0 0 0 0 0 0 7.1106 2.4873 -4.3404 C 0 0 0 0 0 0 6.4323 1.3438 -3.8716 C 0 0 0 0 0 0 7.2822 4.4260 -5.8994 C 0 0 0 0 0 0 6.6303 5.5633 -6.1423 N 0 0 0 0 0 0 6.1182 -6.5020 -2.8552 H 0 0 0 0 0 0 7.8286 -6.7003 -2.4885 H 0 0 0 0 0 0 6.7087 -6.2304 -1.2140 H 0 0 0 0 0 0 7.4513 -4.5195 -3.6598 H 0 0 0 0 0 0 8.0388 -4.2483 -2.0235 H 0 0 0 0 0 0 5.1904 -1.3329 -0.1224 H 0 0 0 0 0 0 4.6280 -2.9712 -0.2692 H 0 0 0 0 0 0 3.4253 0.5884 -0.5616 H 0 0 0 0 0 0 1.1720 1.3102 0.1813 H 0 0 0 0 0 0 -0.4750 -0.3559 0.9920 H 0 0 0 0 0 0 2.3902 -3.5184 0.2737 H 0 0 0 0 0 0 -0.3632 -4.7027 2.4000 H 0 0 0 0 0 0 -1.6641 -2.3270 0.0862 H 0 0 0 0 0 0 -2.1017 -3.6501 1.1138 H 0 0 0 0 0 0 4.9253 -1.1395 -4.5674 H 0 0 0 0 0 0 3.4499 -0.2758 -4.2089 H 0 0 0 0 0 0 3.7313 1.4156 -5.9655 H 0 0 0 0 0 0 4.9123 3.4239 -6.7962 H 0 0 0 0 0 0 8.0473 2.7686 -3.8781 H 0 0 0 0 0 0 6.8606 0.7525 -3.0725 H 0 0 0 0 0 0 9.1399 5.1545 -6.4519 H 0 0 0 0 0 0 5.6480 5.6170 -5.9074 H 0 0 0 0 0 0 7.0749 6.3904 -6.5125 H 0 0 0 0 0 0 0.2585 -3.9935 2.0398 N 0 3 0 0 0 0 1.1996 -3.9581 2.4100 H 0 0 0 0 0 0 8.5955 4.3713 -6.1220 N 0 3 0 0 0 0 9.0667 3.4833 -6.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 50 2 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 52 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 38 50 1 0 0 0 47 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 M CHG 2 50 1 52 1 M END > ZINC03952937 > 6_R_17_4_8_7 > 22.4229 > 5.80051e-05 > 1 > 6_R_17_4_8_7 > 6_R_17_4_8_7 > ZINC03952937-1717 $$$$ ZINC03954871 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.4847 4.3050 -0.5478 C 0 0 0 0 0 0 1.5927 3.4882 -0.2643 C 0 0 0 0 0 0 1.4125 2.1101 -0.0386 C 0 0 0 0 0 0 0.1306 1.5129 -0.0925 C 0 0 0 0 0 0 -0.9722 2.3601 -0.3702 C 0 0 0 0 0 0 -0.8006 3.7387 -0.5992 C 0 0 0 0 0 0 -0.0243 0.0412 0.1433 C 0 0 2 0 0 0 0.9158 -0.4140 0.4624 H 0 0 0 0 0 0 -0.4311 -0.6013 -1.1991 C 0 0 0 0 0 0 -1.4481 -1.2986 -1.2452 O 0 0 0 0 0 0 0.3582 -0.3446 -2.2586 N 0 0 0 0 0 0 0.2411 -0.7928 -3.6023 C 0 0 0 0 0 0 0.9578 -0.0797 -4.5862 C 0 0 0 0 0 0 0.9048 -0.4735 -5.9363 C 0 0 0 0 0 0 0.1437 -1.5879 -6.3465 C 0 0 0 0 0 0 -0.5686 -2.3046 -5.3412 C 0 0 0 0 0 0 -0.5225 -1.9201 -3.9884 C 0 0 0 0 0 0 -1.4363 -3.6493 -6.0794 S 0 0 0 0 0 0 -0.7824 -3.1425 -7.6379 C 0 0 0 0 0 0 0.0124 -2.0737 -7.6435 N 0 0 0 0 0 0 -1.0891 -3.8345 -8.7882 N 0 0 0 0 0 0 -1.0744 -0.1837 1.1265 N 0 0 0 0 0 0 -0.8911 -0.6739 2.3513 C 0 0 0 0 0 0 0.2112 -0.8040 2.8799 O 0 0 0 0 0 0 -2.1401 -1.0197 3.1094 C 0 0 0 0 0 0 -3.2812 -1.5320 2.4500 C 0 0 0 0 0 0 -4.4286 -1.8828 3.1878 C 0 0 0 0 0 0 -4.4399 -1.7440 4.5890 C 0 0 0 0 0 0 -3.2990 -1.2506 5.2568 C 0 0 0 0 0 0 -2.1570 -0.8859 4.5137 C 0 0 0 0 0 0 -3.2733 -1.1476 6.7643 C 0 0 0 0 0 0 0.6196 5.3632 -0.7223 H 0 0 0 0 0 0 2.5821 3.9212 -0.2165 H 0 0 0 0 0 0 2.2803 1.5062 0.1874 H 0 0 0 0 0 0 -1.9701 1.9485 -0.4228 H 0 0 0 0 0 0 -1.6559 4.3628 -0.8167 H 0 0 0 0 0 0 1.0825 0.3362 -2.0806 H 0 0 0 0 0 0 1.5523 0.7827 -4.3189 H 0 0 0 0 0 0 1.4506 0.0779 -6.6864 H 0 0 0 0 0 0 -1.0783 -2.5083 -3.2740 H 0 0 0 0 0 0 -0.7661 -3.5003 -9.6839 H 0 0 0 0 0 0 -1.7523 -4.5946 -8.7883 H 0 0 0 0 0 0 -2.0102 -0.1731 0.7526 H 0 0 0 0 0 0 -3.2836 -1.6718 1.3768 H 0 0 0 0 0 0 -5.2989 -2.2671 2.6726 H 0 0 0 0 0 0 -5.3320 -2.0226 5.1333 H 0 0 0 0 0 0 -1.2735 -0.5011 5.0064 H 0 0 0 0 0 0 -2.7578 -0.2338 7.0662 H 0 0 0 0 0 0 -4.2890 -1.0922 7.1605 H 0 0 0 0 0 0 -1.6447 -2.3554 6.9198 H 0 0 0 0 0 0 -2.5359 -2.2837 8.3117 H 0 0 0 0 0 0 -2.5788 -2.3266 7.3042 N 0 3 0 0 0 0 -3.0714 -3.1583 7.0121 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 52 1 0 0 0 50 52 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03954871 > 7_R_22_9_4_8 > -38.5623 > 9.1485e-05 > 1 > 7_R_22_9_4_8 > 7_R_22_9_4_8 > ZINC03954871-1718 $$$$ ZINC03954961 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3273 -0.0046 -6.6107 C 0 0 0 0 0 0 1.0896 1.2865 -7.1082 C 0 0 0 0 0 0 0.2286 2.1472 -6.4015 C 0 0 0 0 0 0 -0.3780 1.7700 -5.2508 N 0 0 0 0 0 0 -0.1575 0.5320 -4.7818 C 0 0 0 0 0 0 0.6904 -0.3932 -5.4192 C 0 0 0 0 0 0 -0.9001 0.1933 -3.4981 C 0 0 2 0 0 0 -1.9339 0.5236 -3.6240 H 0 0 0 0 0 0 -0.2722 0.8830 -2.2790 C 0 0 0 0 0 0 -0.2489 0.7659 0.2075 C 0 0 0 0 0 0 -0.9676 0.1905 1.4382 C 0 0 0 0 0 0 -0.2599 0.5858 2.7169 C 0 0 0 0 0 0 0.6766 -0.2844 3.3133 C 0 0 0 0 0 0 1.3514 0.1007 4.4876 C 0 0 0 0 0 0 1.1086 1.3608 5.0724 C 0 0 0 0 0 0 0.1524 2.2212 4.4841 C 0 0 0 0 0 0 -0.5252 1.8362 3.3123 C 0 0 0 0 0 0 1.8189 1.6835 6.2572 N 0 0 0 0 0 0 2.1385 2.8920 6.7547 C 0 0 0 0 0 0 1.8176 3.9596 6.2336 O 0 0 0 0 0 0 2.9441 2.9025 8.0610 C 0 0 0 0 0 0 4.0922 1.9255 8.0332 C 0 0 0 0 0 0 5.4275 2.2179 7.8871 C 0 0 0 0 0 0 6.4237 0.7871 7.9122 S 0 0 0 0 0 0 4.9673 -0.1655 8.1326 C 0 0 0 0 0 0 3.8482 0.5515 8.1773 N 0 0 0 0 0 0 4.9914 -1.5354 8.2422 N 0 0 0 0 0 0 -0.9257 -1.1916 -3.2031 O 0 0 0 0 0 0 -0.0212 3.4925 -6.9041 C 0 0 0 0 0 0 -0.2194 4.5611 -7.3008 N 0 0 0 0 0 0 1.9868 -0.6831 -7.1333 H 0 0 0 0 0 0 1.5633 1.6153 -8.0238 H 0 0 0 0 0 0 0.8712 -1.3813 -5.0194 H 0 0 0 0 0 0 -0.3551 1.9684 -2.3617 H 0 0 0 0 0 0 0.7927 0.6446 -2.2411 H 0 0 0 0 0 0 0.7807 0.4029 0.1850 H 0 0 0 0 0 0 -0.1984 1.8539 0.2850 H 0 0 0 0 0 0 -1.9981 0.5464 1.4897 H 0 0 0 0 0 0 -1.0185 -0.8985 1.3847 H 0 0 0 0 0 0 0.8890 -1.2526 2.8829 H 0 0 0 0 0 0 2.0676 -0.5759 4.9336 H 0 0 0 0 0 0 -0.0784 3.1808 4.9244 H 0 0 0 0 0 0 -1.2486 2.5155 2.8849 H 0 0 0 0 0 0 2.2443 0.9123 6.7605 H 0 0 0 0 0 0 3.3083 3.9149 8.2392 H 0 0 0 0 0 0 2.2671 2.6747 8.8845 H 0 0 0 0 0 0 5.8895 3.1867 7.7655 H 0 0 0 0 0 0 5.8774 -1.9614 8.4705 H 0 0 0 0 0 0 4.1909 -1.9662 8.6784 H 0 0 0 0 0 0 -1.1234 -1.6442 -4.0179 H 0 0 0 0 0 0 -0.9316 0.3964 -1.0495 N 0 3 0 0 0 0 -0.9431 -0.6127 -1.1670 H 0 0 0 0 0 0 -1.8882 0.7179 -1.0389 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 3 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 M CHG 1 51 1 M END > ZINC03954961 > 7_S_28_5_9_8 > -31.6916 > 9.51646e-05 > 1 > 7_S_28_5_9_8 > 7_S_28_5_9_8 > ZINC03954961-1719 $$$$ ZINC03954962 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.3533 7.0180 -0.3165 C 0 0 0 0 0 0 -1.0530 7.3874 -0.6978 C 0 0 0 0 0 0 0.0349 6.8414 0.0017 C 0 0 0 0 0 0 -0.1079 5.9638 1.0172 N 0 0 0 0 0 0 -1.3614 5.6128 1.3901 C 0 0 0 0 0 0 -2.5106 6.1148 0.7487 C 0 0 0 0 0 0 -1.4784 4.6614 2.5764 C 0 0 0 0 0 0 -1.0840 3.2187 2.2330 C 0 0 0 0 0 0 -1.8150 2.2908 2.5810 O 0 0 0 0 0 0 0.0760 3.0555 1.5715 N 0 0 0 0 0 0 0.6923 1.8576 1.1261 C 0 0 0 0 0 0 0.4940 0.6068 1.7563 C 0 0 0 0 0 0 1.1440 -0.5442 1.2740 C 0 0 0 0 0 0 2.0033 -0.4599 0.1591 C 0 0 0 0 0 0 2.2210 0.7896 -0.4587 C 0 0 0 0 0 0 1.5728 1.9414 0.0277 C 0 0 0 0 0 0 2.6750 -1.7076 -0.3741 C 0 0 0 0 0 0 1.7341 -2.4886 -1.3054 C 0 0 0 0 0 0 1.5367 -4.4985 -2.7609 C 0 0 0 0 0 0 2.4049 -5.5630 -3.4460 C 0 0 1 0 0 0 2.7273 -6.3096 -2.7164 H 0 0 0 0 0 0 1.6402 -6.2974 -4.5369 C 0 0 0 0 0 0 1.8749 -6.0564 -5.9037 C 0 0 0 0 0 0 1.1348 -6.7896 -6.8477 C 0 0 0 0 0 0 0.1966 -7.7254 -6.3843 C 0 0 0 0 0 0 0.0252 -7.8976 -4.9978 C 0 0 0 0 0 0 0.7366 -7.1846 -4.0923 N 0 0 0 0 0 0 -0.9504 -8.8616 -4.5040 C 0 0 0 0 0 0 -1.7254 -9.6250 -4.1103 N 0 0 0 0 0 0 3.5618 -4.8930 -3.9134 O 0 0 0 0 0 0 -3.2144 7.4238 -0.8275 H 0 0 0 0 0 0 -0.8911 8.0848 -1.5065 H 0 0 0 0 0 0 1.0472 7.1072 -0.2652 H 0 0 0 0 0 0 -3.5005 5.8214 1.0693 H 0 0 0 0 0 0 -2.4999 4.6712 2.9575 H 0 0 0 0 0 0 -0.8427 5.0171 3.3874 H 0 0 0 0 0 0 0.4962 3.9321 1.2764 H 0 0 0 0 0 0 -0.1506 0.5146 2.6188 H 0 0 0 0 0 0 0.9717 -1.4854 1.7758 H 0 0 0 0 0 0 2.8841 0.8824 -1.3069 H 0 0 0 0 0 0 1.7487 2.8927 -0.4550 H 0 0 0 0 0 0 3.5895 -1.4215 -0.8968 H 0 0 0 0 0 0 2.9826 -2.3222 0.4738 H 0 0 0 0 0 0 0.8215 -2.7557 -0.7687 H 0 0 0 0 0 0 1.4346 -1.8497 -2.1387 H 0 0 0 0 0 0 0.6963 -4.9603 -2.2389 H 0 0 0 0 0 0 1.1174 -3.8349 -3.5198 H 0 0 0 0 0 0 2.5945 -5.3257 -6.2459 H 0 0 0 0 0 0 1.2827 -6.6368 -7.9075 H 0 0 0 0 0 0 -0.3876 -8.3069 -7.0854 H 0 0 0 0 0 0 4.0073 -5.4915 -4.5061 H 0 0 0 0 0 0 2.3713 -3.7156 -1.8262 N 0 3 0 0 0 0 2.6624 -4.3117 -1.0656 H 0 0 0 0 0 0 3.1949 -3.4858 -2.3750 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 3 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03954962 > 20_S_30_22_19_21 > -33.4248 > 0.000109181 > 1 > 20_S_30_22_19_21 > 20_S_30_22_19_21 > ZINC03954962-1720 $$$$ ZINC03954965 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.5707 6.9021 -0.1454 C 0 0 0 0 0 0 -1.3278 7.3049 -0.6608 C 0 0 0 0 0 0 -0.1579 6.8130 -0.0603 C 0 0 0 0 0 0 -0.1696 5.9566 0.9828 N 0 0 0 0 0 0 -1.3674 5.5733 1.4849 C 0 0 0 0 0 0 -2.5909 6.0208 0.9492 C 0 0 0 0 0 0 -1.3340 4.6483 2.6970 C 0 0 0 0 0 0 -0.9229 3.2117 2.3477 C 0 0 0 0 0 0 -1.5822 2.2684 2.7857 O 0 0 0 0 0 0 0.1723 3.0715 1.5790 N 0 0 0 0 0 0 0.7848 1.8842 1.1011 C 0 0 0 0 0 0 0.6958 0.6443 1.7760 C 0 0 0 0 0 0 1.3359 -0.4961 1.2569 C 0 0 0 0 0 0 2.0764 -0.4117 0.0598 C 0 0 0 0 0 0 2.1863 0.8280 -0.6045 C 0 0 0 0 0 0 1.5483 1.9694 -0.0815 C 0 0 0 0 0 0 2.7358 -1.6495 -0.5105 C 0 0 0 0 0 0 1.7377 -2.4789 -1.3340 C 0 0 0 0 0 0 1.4769 -4.5216 -2.7348 C 0 0 0 0 0 0 2.3299 -5.5508 -3.4930 C 0 0 1 0 0 0 2.7347 -6.2889 -2.7967 H 0 0 0 0 0 0 1.5261 -6.2832 -4.5520 C 0 0 0 0 0 0 1.2942 -5.6933 -5.8152 C 0 0 0 0 0 0 0.5437 -6.3774 -6.7911 C 0 0 0 0 0 0 0.0197 -7.6543 -6.5121 C 0 0 0 0 0 0 0.2464 -8.2506 -5.2555 C 0 0 0 0 0 0 0.9985 -7.5647 -4.2784 C 0 0 0 0 0 0 -0.2940 -9.5692 -4.9628 C 0 0 0 0 0 0 -0.7218 -10.6155 -4.7246 N 0 0 0 0 0 0 3.4211 -4.8299 -4.0322 O 0 0 0 0 0 0 -3.4914 7.2662 -0.5777 H 0 0 0 0 0 0 -1.2705 7.9871 -1.4962 H 0 0 0 0 0 0 0.8133 7.1056 -0.4313 H 0 0 0 0 0 0 -3.5337 5.7028 1.3720 H 0 0 0 0 0 0 -2.3133 4.6330 3.1762 H 0 0 0 0 0 0 -0.6357 5.0455 3.4340 H 0 0 0 0 0 0 0.5296 3.9541 1.2250 H 0 0 0 0 0 0 0.1439 0.5530 2.7007 H 0 0 0 0 0 0 1.2487 -1.4292 1.7944 H 0 0 0 0 0 0 2.7579 0.9211 -1.5168 H 0 0 0 0 0 0 1.6407 2.9133 -0.6007 H 0 0 0 0 0 0 3.5873 -1.3469 -1.1227 H 0 0 0 0 0 0 3.1416 -2.2357 0.3159 H 0 0 0 0 0 0 0.8870 -2.7595 -0.7098 H 0 0 0 0 0 0 1.3436 -1.8681 -2.1489 H 0 0 0 0 0 0 0.7047 -5.0110 -2.1386 H 0 0 0 0 0 0 0.9674 -3.8747 -3.4522 H 0 0 0 0 0 0 1.6893 -4.7142 -6.0498 H 0 0 0 0 0 0 0.3691 -5.9255 -7.7583 H 0 0 0 0 0 0 -0.5553 -8.1762 -7.2659 H 0 0 0 0 0 0 1.1668 -8.0371 -3.3200 H 0 0 0 0 0 0 3.8796 -5.4020 -4.6415 H 0 0 0 0 0 0 2.3617 -3.6989 -1.8861 N 0 3 0 0 0 0 2.7437 -4.2701 -1.1477 H 0 0 0 0 0 0 3.1221 -3.4594 -2.5171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 29 3 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03954965 > 20_R_30_19_22_21 > -1.83818 > 9.0314e-05 > 1 > 20_R_30_19_22_21 > 20_R_30_19_22_21 > ZINC03954965-1721 $$$$ ZINC03954966 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.4443 1.5497 1.0535 C 0 0 0 0 0 0 1.0377 1.3988 -0.2146 C 0 0 0 0 0 0 0.8775 2.4014 -1.1920 C 0 0 0 0 0 0 0.1224 3.5560 -0.8962 C 0 0 0 0 0 0 -0.4746 3.7134 0.3743 C 0 0 0 0 0 0 -0.3092 2.7025 1.3480 C 0 0 0 0 0 0 -1.2811 4.9612 0.6852 C 0 0 2 0 0 0 -1.6284 5.3901 -0.2576 H 0 0 0 0 0 0 -0.4571 5.9977 1.4652 C 0 0 0 0 0 0 -0.7750 7.9810 2.9375 C 0 0 0 0 0 0 -1.7876 9.0380 3.4058 C 0 0 0 0 0 0 -1.1725 9.9636 4.4339 C 0 0 0 0 0 0 -1.3384 9.7115 5.8119 C 0 0 0 0 0 0 -0.7401 10.5605 6.7628 C 0 0 0 0 0 0 0.0386 11.6614 6.3502 C 0 0 0 0 0 0 0.1838 11.9239 4.9679 C 0 0 0 0 0 0 -0.4163 11.0783 4.0165 C 0 0 0 0 0 0 0.6092 12.4784 7.3598 N 0 0 0 0 0 0 1.7029 13.2600 7.3038 C 0 0 0 0 0 0 2.3945 13.4077 6.2967 O 0 0 0 0 0 0 2.0755 14.0080 8.5912 C 0 0 0 0 0 0 2.0165 13.1187 9.8073 C 0 0 0 0 0 0 3.0790 12.5878 10.4996 C 0 0 0 0 0 0 2.5661 11.6130 11.8511 S 0 0 0 0 0 0 0.9046 11.9775 11.4226 C 0 0 0 0 0 0 0.7758 12.7605 10.3555 N 0 0 0 0 0 0 -0.1651 11.4855 12.1318 N 0 0 0 0 0 0 -2.4218 4.6948 1.4782 O 0 0 0 0 0 0 1.4896 2.2500 -2.5030 C 0 0 0 0 0 0 1.9746 2.1355 -3.5452 N 0 0 0 0 0 0 0.5680 0.7759 1.7991 H 0 0 0 0 0 0 1.6146 0.5105 -0.4363 H 0 0 0 0 0 0 0.0058 4.3149 -1.6580 H 0 0 0 0 0 0 -0.7581 2.7985 2.3274 H 0 0 0 0 0 0 -0.0012 5.5183 2.3342 H 0 0 0 0 0 0 0.3556 6.3963 0.8552 H 0 0 0 0 0 0 -0.4347 7.3988 3.7964 H 0 0 0 0 0 0 0.1061 8.4729 2.5205 H 0 0 0 0 0 0 -2.1402 9.6396 2.5662 H 0 0 0 0 0 0 -2.6704 8.5649 3.8398 H 0 0 0 0 0 0 -1.9227 8.8707 6.1572 H 0 0 0 0 0 0 -0.8746 10.3548 7.8160 H 0 0 0 0 0 0 0.7490 12.7768 4.6199 H 0 0 0 0 0 0 -0.2862 11.3032 2.9678 H 0 0 0 0 0 0 0.2157 12.3974 8.2913 H 0 0 0 0 0 0 3.0745 14.4295 8.4742 H 0 0 0 0 0 0 1.4000 14.8563 8.7038 H 0 0 0 0 0 0 4.1337 12.7082 10.2995 H 0 0 0 0 0 0 0.0213 11.1393 13.0613 H 0 0 0 0 0 0 -1.0374 11.9814 12.0328 H 0 0 0 0 0 0 -2.8695 3.9400 1.1058 H 0 0 0 0 0 0 -1.3551 7.0759 1.9241 N 0 3 0 0 0 0 -2.1446 6.5643 2.3097 H 0 0 0 0 0 0 -1.6869 7.5979 1.1273 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 3 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03954966 > 7_R_28_9_5_8 > -0.100754 > 8.83833e-05 > 1 > 7_R_28_9_5_8 > 7_R_28_9_5_8 > ZINC03954966-1722 $$$$ ZINC03954968 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.0789 1.4386 -2.0573 C 0 0 0 0 0 0 2.2822 0.8134 -0.9263 C 0 0 0 0 0 0 2.2357 1.3660 0.3803 C 0 0 0 0 0 0 1.4583 0.6847 1.3452 C 0 0 0 0 0 0 0.7740 -0.4844 0.9803 C 0 0 0 0 0 0 0.8845 -0.9450 -0.3402 C 0 0 0 0 0 0 1.6278 -0.3101 -1.2660 N 0 0 0 0 0 0 3.0101 2.6169 0.7604 C 0 0 2 0 0 0 3.1716 3.2286 -0.1286 H 0 0 0 0 0 0 4.3569 2.2634 1.4125 C 0 0 0 0 0 0 6.0848 3.2664 2.8981 C 0 0 0 0 0 0 6.6064 4.5846 3.4916 C 0 0 0 0 0 0 7.7760 4.3385 4.4207 C 0 0 0 0 0 0 7.5685 4.2008 5.8092 C 0 0 0 0 0 0 8.6572 3.9442 6.6647 C 0 0 0 0 0 0 9.9610 3.8110 6.1440 C 0 0 0 0 0 0 10.1682 3.9723 4.7541 C 0 0 0 0 0 0 9.0816 4.2318 3.8984 C 0 0 0 0 0 0 11.0125 3.5571 7.0619 N 0 0 0 0 0 0 12.1994 2.9596 6.8515 C 0 0 0 0 0 0 12.5789 2.5448 5.7567 O 0 0 0 0 0 0 13.1173 2.8132 8.0728 C 0 0 0 0 0 0 12.3790 2.3078 9.2864 C 0 0 0 0 0 0 12.4316 1.0431 9.8229 C 0 0 0 0 0 0 11.4209 0.8817 11.2344 S 0 0 0 0 0 0 10.9670 2.5654 11.0436 C 0 0 0 0 0 0 11.5359 3.1691 10.0042 N 0 0 0 0 0 0 10.0925 3.1949 11.8969 N 0 0 0 0 0 0 2.3308 3.4344 1.6962 O 0 0 0 0 0 0 2.6575 2.4050 -2.3343 H 0 0 0 0 0 0 4.1237 1.5679 -1.7787 H 0 0 0 0 0 0 3.0548 0.8069 -2.9473 H 0 0 0 0 0 0 1.3861 1.0482 2.3603 H 0 0 0 0 0 0 0.1692 -1.0253 1.6943 H 0 0 0 0 0 0 0.3726 -1.8412 -0.6587 H 0 0 0 0 0 0 4.1923 1.5457 2.2191 H 0 0 0 0 0 0 5.0337 1.7921 0.6976 H 0 0 0 0 0 0 5.7740 2.6021 3.7071 H 0 0 0 0 0 0 6.8897 2.7578 2.3637 H 0 0 0 0 0 0 6.9288 5.2670 2.7032 H 0 0 0 0 0 0 5.8189 5.1002 4.0443 H 0 0 0 0 0 0 6.5794 4.2896 6.2353 H 0 0 0 0 0 0 8.4834 3.8397 7.7270 H 0 0 0 0 0 0 11.1590 3.9059 4.3277 H 0 0 0 0 0 0 9.2707 4.3481 2.8411 H 0 0 0 0 0 0 10.8233 3.7503 8.0396 H 0 0 0 0 0 0 13.9363 2.1404 7.8163 H 0 0 0 0 0 0 13.5738 3.7817 8.2780 H 0 0 0 0 0 0 13.0018 0.1937 9.4760 H 0 0 0 0 0 0 9.9288 2.7567 12.7912 H 0 0 0 0 0 0 10.1331 4.2021 11.9211 H 0 0 0 0 0 0 1.4539 3.6074 1.3645 H 0 0 0 0 0 0 4.9516 3.4898 1.9770 N 0 3 0 0 0 0 4.1663 3.9111 2.4669 H 0 0 0 0 0 0 5.2151 4.1103 1.2272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 29 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03954968 > 8_R_29_10_3_9 > -36.7474 > 6.08632e-05 > 1 > 8_R_29_10_3_9 > 8_R_29_10_3_9 > ZINC03954968-1723 $$$$ ZINC03954969 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.1056 0.8986 1.0169 C 0 0 0 0 0 0 1.7965 1.4062 1.0149 C 0 0 0 0 0 0 1.2781 1.9553 -0.1776 C 0 0 0 0 0 0 2.1188 1.9642 -1.3122 C 0 0 0 0 0 0 3.3672 1.4701 -1.3131 N 0 0 0 0 0 0 3.8559 0.9530 -0.1699 C 0 0 0 0 0 0 -0.1392 2.4891 -0.2369 C 0 0 2 0 0 0 -0.5464 2.4978 0.7767 H 0 0 0 0 0 0 -1.0418 1.6393 -1.1489 C 0 0 0 0 0 0 -3.1775 1.8071 -2.4187 C 0 0 0 0 0 0 -4.4640 2.6300 -2.5924 C 0 0 0 0 0 0 -5.3325 2.0588 -3.6932 C 0 0 0 0 0 0 -5.2531 2.5713 -5.0050 C 0 0 0 0 0 0 -6.0444 2.0172 -6.0298 C 0 0 0 0 0 0 -6.9139 0.9397 -5.7607 C 0 0 0 0 0 0 -7.0069 0.4440 -4.4389 C 0 0 0 0 0 0 -6.2192 0.9987 -3.4133 C 0 0 0 0 0 0 -7.6859 0.4323 -6.8384 N 0 0 0 0 0 0 -8.2420 -0.7842 -6.9899 C 0 0 0 0 0 0 -8.1517 -1.6878 -6.1617 O 0 0 0 0 0 0 -9.0211 -1.0422 -8.2890 C 0 0 0 0 0 0 -8.7980 0.0374 -9.3431 C 0 0 0 0 0 0 -9.6844 1.1318 -9.4397 C 0 0 0 0 0 0 -9.4594 2.1438 -10.3924 C 0 0 0 0 0 0 -8.3511 2.0648 -11.2579 C 0 0 0 0 0 0 -7.4698 0.9697 -11.1713 C 0 0 0 0 0 0 -7.6937 -0.0425 -10.2185 C 0 0 0 0 0 0 -8.1342 3.0301 -12.1590 N 0 0 0 0 0 0 -0.2161 3.8112 -0.7348 O 0 0 0 0 0 0 3.5387 0.4725 1.9112 H 0 0 0 0 0 0 1.2054 1.3687 1.9187 H 0 0 0 0 0 0 1.7719 2.3696 -2.2515 H 0 0 0 0 0 0 4.8653 0.5700 -0.2034 H 0 0 0 0 0 0 -0.5682 1.5109 -2.1243 H 0 0 0 0 0 0 -1.1971 0.6418 -0.7338 H 0 0 0 0 0 0 -2.6191 1.8052 -3.3571 H 0 0 0 0 0 0 -3.4304 0.7678 -2.1998 H 0 0 0 0 0 0 -5.0443 2.6464 -1.6681 H 0 0 0 0 0 0 -4.2309 3.6696 -2.8299 H 0 0 0 0 0 0 -4.5900 3.3909 -5.2425 H 0 0 0 0 0 0 -5.9717 2.4209 -7.0303 H 0 0 0 0 0 0 -7.6850 -0.3602 -4.1914 H 0 0 0 0 0 0 -6.3112 0.5974 -2.4145 H 0 0 0 0 0 0 -7.7823 1.0278 -7.6498 H 0 0 0 0 0 0 -8.7247 -2.0118 -8.6909 H 0 0 0 0 0 0 -10.0827 -1.1175 -8.0512 H 0 0 0 0 0 0 -10.5397 1.2048 -8.7828 H 0 0 0 0 0 0 -10.1447 2.9772 -10.4512 H 0 0 0 0 0 0 -6.6178 0.8959 -11.8317 H 0 0 0 0 0 0 -7.0099 -0.8776 -10.1620 H 0 0 0 0 0 0 -7.4932 2.8600 -12.9210 H 0 0 0 0 0 0 -8.8763 3.6810 -12.3740 H 0 0 0 0 0 0 0.4027 4.3569 -0.2567 H 0 0 0 0 0 0 -2.3261 2.3413 -1.3357 N 0 3 0 0 0 0 -2.0331 3.2925 -1.5442 H 0 0 0 0 0 0 -2.8279 2.3589 -0.4611 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03954969 > 7_R_29_9_3_8 > -19.8125 > 9.23039e-05 > 1 > 7_R_29_9_3_8 > 7_R_29_9_3_8 > ZINC03954969-1724 $$$$ ZINC03954971 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.6136 6.9447 -0.1908 C 0 0 0 0 0 0 -1.3318 7.3897 -0.5533 C 0 0 0 0 0 0 -0.2186 6.8520 0.1118 C 0 0 0 0 0 0 -0.3194 5.9108 1.0743 N 0 0 0 0 0 0 -1.5555 5.4872 1.4304 C 0 0 0 0 0 0 -2.7277 5.9754 0.8206 C 0 0 0 0 0 0 -1.6288 4.4719 2.5667 C 0 0 0 0 0 0 -1.1305 3.0766 2.1659 C 0 0 0 0 0 0 -1.8059 2.0843 2.4434 O 0 0 0 0 0 0 0.0543 3.0198 1.5317 N 0 0 0 0 0 0 0.7525 1.8786 1.0618 C 0 0 0 0 0 0 0.6728 0.6193 1.6998 C 0 0 0 0 0 0 1.3930 -0.4796 1.1974 C 0 0 0 0 0 0 2.2030 -0.3336 0.0521 C 0 0 0 0 0 0 2.3068 0.9283 -0.5709 C 0 0 0 0 0 0 1.5903 2.0292 -0.0622 C 0 0 0 0 0 0 2.9388 -1.5318 -0.5083 C 0 0 0 0 0 0 1.9894 -2.4218 -1.3270 C 0 0 0 0 0 0 1.8142 -4.5104 -2.6781 C 0 0 0 0 0 0 2.6766 -5.5652 -3.4066 C 0 0 1 0 0 0 3.1211 -6.2452 -2.6761 H 0 0 0 0 0 0 1.8792 -6.3925 -4.4179 C 0 0 0 0 0 0 1.3978 -7.6847 -4.0928 C 0 0 0 0 0 0 0.6738 -8.4273 -5.0526 C 0 0 0 0 0 0 0.4373 -7.8755 -6.3294 C 0 0 0 0 0 0 1.6108 -5.8921 -5.7132 C 0 0 0 0 0 0 -0.2360 -8.5322 -7.2857 N 0 0 0 0 0 0 3.7302 -4.8318 -4.0034 O 0 0 0 0 0 0 -3.4935 7.3442 -0.6742 H 0 0 0 0 0 0 -1.2035 8.1407 -1.3191 H 0 0 0 0 0 0 0.7802 7.1760 -0.1411 H 0 0 0 0 0 0 -3.7035 5.6262 1.1282 H 0 0 0 0 0 0 -2.6552 4.3943 2.9266 H 0 0 0 0 0 0 -1.0340 4.8307 3.4068 H 0 0 0 0 0 0 0.4201 3.9336 1.2778 H 0 0 0 0 0 0 0.0642 0.4856 2.5834 H 0 0 0 0 0 0 1.3107 -1.4278 1.7082 H 0 0 0 0 0 0 2.9330 1.0719 -1.4398 H 0 0 0 0 0 0 1.6775 2.9916 -0.5476 H 0 0 0 0 0 0 3.7729 -1.1831 -1.1201 H 0 0 0 0 0 0 3.3752 -2.0852 0.3253 H 0 0 0 0 0 0 1.1555 -2.7415 -0.6988 H 0 0 0 0 0 0 1.5614 -1.8378 -2.1446 H 0 0 0 0 0 0 1.0623 -4.9862 -2.0457 H 0 0 0 0 0 0 1.2762 -3.9081 -3.4135 H 0 0 0 0 0 0 1.5831 -8.1201 -3.1202 H 0 0 0 0 0 0 0.3156 -9.4166 -4.7946 H 0 0 0 0 0 0 1.9475 -4.9231 -6.0675 H 0 0 0 0 0 0 -0.3944 -8.1558 -8.2105 H 0 0 0 0 0 0 -0.5994 -9.4669 -7.1483 H 0 0 0 0 0 0 4.3659 -5.4261 -4.3943 H 0 0 0 0 0 0 2.6756 -3.6133 -1.8720 N 0 3 0 0 0 0 3.1058 -4.1301 -1.1189 H 0 0 0 0 0 0 3.4134 -3.3253 -2.5082 H 0 0 0 0 0 0 0.9101 -6.6391 -6.5996 N 0 3 0 0 0 0 0.7511 -6.2300 -7.5260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 27 1 0 0 0 25 55 2 0 0 0 26 48 1 0 0 0 26 55 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 52 1 55 1 M END > ZINC03954971 > 20_R_28_19_22_21 > 65.4633 > 9.73894e-05 > 1 > 20_R_28_19_22_21 > 20_R_28_19_22_21 > ZINC03954971-1725 $$$$ ZINC03954972 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.5455 2.8585 -1.5060 C 0 0 0 0 0 0 2.8817 3.2855 -1.4358 C 0 0 0 0 0 0 3.2435 4.2010 -0.4339 C 0 0 0 0 0 0 2.3678 4.6959 0.4613 N 0 0 0 0 0 0 1.0807 4.2876 0.3913 C 0 0 0 0 0 0 0.6272 3.3679 -0.5727 C 0 0 0 0 0 0 0.1207 4.8343 1.4396 C 0 0 0 0 0 0 0.5160 6.0944 1.9657 O 0 0 0 0 0 0 0.3035 7.1933 1.2469 C 0 0 0 0 0 0 -0.3199 7.2326 0.1863 O 0 0 0 0 0 0 0.8993 8.2526 1.9097 N 0 0 0 0 0 0 0.9662 9.6058 1.4952 C 0 0 0 0 0 0 0.0029 10.1972 0.6455 C 0 0 0 0 0 0 0.1205 11.5476 0.2688 C 0 0 0 0 0 0 1.2000 12.3244 0.7380 C 0 0 0 0 0 0 2.1484 11.7450 1.6070 C 0 0 0 0 0 0 2.0265 10.3945 1.9868 C 0 0 0 0 0 0 1.3454 13.7632 0.2920 C 0 0 0 0 0 0 2.0286 13.8396 -1.0828 C 0 0 0 0 0 0 2.7612 15.3739 -2.9080 C 0 0 0 0 0 0 2.5891 16.8228 -3.4164 C 0 0 1 0 0 0 3.2057 17.4983 -2.8187 H 0 0 0 0 0 0 2.9732 16.9881 -4.8889 C 0 0 0 0 0 0 4.2374 17.5049 -5.2652 C 0 0 0 0 0 0 4.5563 17.6552 -6.6337 C 0 0 0 0 0 0 3.6109 17.2904 -7.6154 C 0 0 0 0 0 0 2.0670 16.6394 -5.9174 C 0 0 0 0 0 0 3.8498 17.4159 -8.9293 N 0 0 0 0 0 0 1.2340 17.1446 -3.1618 O 0 0 0 0 0 0 1.2317 2.1504 -2.2592 H 0 0 0 0 0 0 3.6192 2.9129 -2.1310 H 0 0 0 0 0 0 4.2634 4.5464 -0.3496 H 0 0 0 0 0 0 -0.4067 3.0549 -0.5968 H 0 0 0 0 0 0 -0.8870 4.8914 1.0248 H 0 0 0 0 0 0 0.0782 4.1211 2.2624 H 0 0 0 0 0 0 1.4276 7.9734 2.7216 H 0 0 0 0 0 0 -0.8394 9.6280 0.2789 H 0 0 0 0 0 0 -0.6316 11.9700 -0.3816 H 0 0 0 0 0 0 2.9767 12.3209 1.9938 H 0 0 0 0 0 0 2.7609 9.9618 2.6519 H 0 0 0 0 0 0 0.3528 14.2166 0.2623 H 0 0 0 0 0 0 1.9147 14.3111 1.0450 H 0 0 0 0 0 0 3.0127 13.3696 -1.0285 H 0 0 0 0 0 0 1.4458 13.2669 -1.8073 H 0 0 0 0 0 0 3.8128 15.0812 -2.8981 H 0 0 0 0 0 0 2.2469 14.6884 -3.5851 H 0 0 0 0 0 0 4.9644 17.7971 -4.5196 H 0 0 0 0 0 0 5.5238 18.0570 -6.9095 H 0 0 0 0 0 0 1.0698 16.2511 -5.7371 H 0 0 0 0 0 0 3.1728 17.1770 -9.6411 H 0 0 0 0 0 0 4.7171 17.7939 -9.2890 H 0 0 0 0 0 0 1.0693 18.0628 -3.3619 H 0 0 0 0 0 0 2.1710 15.2338 -1.5557 N 0 3 0 0 0 0 2.7016 15.7694 -0.8844 H 0 0 0 0 0 0 1.2533 15.6628 -1.6356 H 0 0 0 0 0 0 2.4178 16.7984 -7.2159 N 0 3 0 0 0 0 1.7195 16.5363 -7.9192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 28 1 0 0 0 26 56 2 0 0 0 27 49 1 0 0 0 27 56 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 53 1 56 1 M END > ZINC03954972 > 21_R_29_20_23_22 > 27.1916 > 0.000128627 > 1 > 21_R_29_20_23_22 > 21_R_29_20_23_22 > ZINC03954972-1726 $$$$ ZINC03959458 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.8284 -0.1459 -2.7430 C 0 0 0 0 0 0 -4.0379 -0.9931 -1.7460 C 0 0 0 0 0 0 -4.9656 -1.7661 -0.9955 O 0 0 0 0 0 0 -4.4114 -2.5762 0.0431 C 0 0 1 0 0 0 -3.7522 -1.9332 0.6290 H 0 0 0 0 0 0 -5.4706 -3.1343 0.9876 C 0 0 0 0 0 0 -6.7665 -3.4794 0.5409 C 0 0 0 0 0 0 -7.7148 -3.9903 1.4486 C 0 0 0 0 0 0 -7.3980 -4.1888 2.8121 C 0 0 0 0 0 0 -6.0884 -3.8719 3.2388 C 0 0 0 0 0 0 -5.1351 -3.3589 2.3391 C 0 0 0 0 0 0 -3.8756 -3.1073 2.7751 F 0 0 0 0 0 0 -8.4010 -4.7212 3.7597 C 0 0 0 0 0 0 -9.3361 -5.7075 3.3767 C 0 0 0 0 0 0 -10.2694 -6.1849 4.3119 C 0 0 0 0 0 0 -10.2440 -5.6595 5.6131 C 0 0 0 0 0 0 -9.3629 -4.7208 6.0012 N 0 0 0 0 0 0 -8.4760 -4.2665 5.0961 C 0 0 0 0 0 0 -7.1206 -3.3459 -0.7588 F 0 0 0 0 0 0 -3.5834 -3.7494 -0.5177 C 0 0 0 0 0 0 -3.7961 -4.1801 -1.6500 O 0 0 0 0 0 0 -2.6396 -4.2470 0.3021 N 0 0 0 0 0 0 -1.6822 -5.3418 0.1011 C 0 0 0 0 0 0 -1.7342 -6.0657 -1.2383 C 0 0 0 0 0 0 -0.9075 -5.6489 -2.3031 C 0 0 0 0 0 0 -1.0267 -6.2512 -3.5719 C 0 0 0 0 0 0 -1.9822 -7.2698 -3.7850 C 0 0 0 0 0 0 -2.7910 -7.7056 -2.7117 C 0 0 0 0 0 0 -2.6632 -7.1077 -1.4423 C 0 0 0 0 0 0 -2.1591 -7.8452 -5.1142 C 0 0 0 0 0 0 -1.1039 -8.2360 -5.8290 N 0 0 0 0 0 0 -4.1645 0.4745 -3.3450 H 0 0 0 0 0 0 -5.4037 -0.7783 -3.4196 H 0 0 0 0 0 0 -5.5277 0.5127 -2.2274 H 0 0 0 0 0 0 -3.3316 -1.6251 -2.2849 H 0 0 0 0 0 0 -3.4633 -0.3440 -1.0838 H 0 0 0 0 0 0 -8.7024 -4.2210 1.0763 H 0 0 0 0 0 0 -5.7940 -4.0305 4.2665 H 0 0 0 0 0 0 -9.3379 -6.1064 2.3731 H 0 0 0 0 0 0 -10.9937 -6.9392 4.0418 H 0 0 0 0 0 0 -10.9453 -6.0024 6.3596 H 0 0 0 0 0 0 -7.7985 -3.5062 5.4561 H 0 0 0 0 0 0 -2.5998 -3.8004 1.2097 H 0 0 0 0 0 0 -0.6776 -4.9439 0.2496 H 0 0 0 0 0 0 -1.8323 -6.0720 0.8974 H 0 0 0 0 0 0 -0.2111 -4.8346 -2.1579 H 0 0 0 0 0 0 -0.4138 -5.8892 -4.3861 H 0 0 0 0 0 0 -3.5246 -8.4873 -2.8539 H 0 0 0 0 0 0 -3.3120 -7.4158 -0.6341 H 0 0 0 0 0 0 -3.5748 -8.3753 -6.5325 H 0 0 0 0 0 0 -0.1901 -8.1787 -5.3987 H 0 0 0 0 0 0 -1.1721 -8.6181 -6.7597 H 0 0 0 0 0 0 -3.3825 -7.9797 -5.6254 N 0 3 0 0 0 0 -4.1535 -7.5812 -5.1021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 53 2 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03959458 > 4_S_3_20_6_5 > -33.412 > 0.000108429 > 1 > 4_S_3_20_6_5 > 4_S_3_20_6_5 > ZINC03959458-1727 $$$$ ZINC03959464 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.3354 -0.9330 1.2372 C 0 0 0 0 0 0 2.1358 -0.1676 0.6789 C 0 0 0 0 0 0 2.2341 -0.1607 -0.7375 O 0 0 0 0 0 0 1.1566 0.5130 -1.3969 C 0 0 1 0 0 0 0.2150 0.1065 -1.0248 H 0 0 0 0 0 0 1.1908 2.0286 -1.2083 C 0 0 0 0 0 0 0.0447 2.7136 -0.7537 C 0 0 0 0 0 0 0.0772 4.1087 -0.5608 C 0 0 0 0 0 0 1.2477 4.8577 -0.8202 C 0 0 0 0 0 0 2.3838 4.1645 -1.2973 C 0 0 0 0 0 0 2.3587 2.7695 -1.4935 C 0 0 0 0 0 0 3.4730 2.1530 -1.9535 F 0 0 0 0 0 0 1.2825 6.3175 -0.5899 C 0 0 0 0 0 0 1.9130 7.1979 -1.5003 C 0 0 0 0 0 0 1.9360 8.5875 -1.2498 C 0 0 0 0 0 0 1.3256 9.0913 -0.0833 C 0 0 0 0 0 0 0.6882 6.8894 0.5583 C 0 0 0 0 0 0 1.3140 10.3979 0.2163 N 0 0 0 0 0 0 -1.0973 2.0408 -0.4799 F 0 0 0 0 0 0 1.2149 0.1770 -2.8941 C 0 0 0 0 0 0 0.3109 0.5233 -3.6523 O 0 0 0 0 0 0 2.3027 -0.4938 -3.2957 N 0 0 0 0 0 0 2.6033 -1.0858 -4.5982 C 0 0 0 0 0 0 1.4083 -1.5950 -5.3982 C 0 0 0 0 0 0 0.5734 -2.5966 -4.8583 C 0 0 0 0 0 0 -0.5330 -3.0739 -5.5896 C 0 0 0 0 0 0 -0.8106 -2.5561 -6.8746 C 0 0 0 0 0 0 0.0284 -1.5576 -7.4189 C 0 0 0 0 0 0 1.1317 -1.0791 -6.6822 C 0 0 0 0 0 0 -1.9605 -3.0468 -7.6314 C 0 0 0 0 0 0 -3.1465 -3.1856 -7.0389 N 0 0 0 0 0 0 3.3042 -0.9672 2.3266 H 0 0 0 0 0 0 3.3504 -1.9605 0.8732 H 0 0 0 0 0 0 4.2736 -0.4601 0.9456 H 0 0 0 0 0 0 2.1311 0.8492 1.0737 H 0 0 0 0 0 0 1.2081 -0.6489 0.9929 H 0 0 0 0 0 0 -0.8224 4.5943 -0.2105 H 0 0 0 0 0 0 3.3056 4.6888 -1.5041 H 0 0 0 0 0 0 2.3749 6.8095 -2.3969 H 0 0 0 0 0 0 2.4236 9.2403 -1.9616 H 0 0 0 0 0 0 0.1889 6.3054 1.3230 H 0 0 0 0 0 0 0.8859 10.7670 1.0537 H 0 0 0 0 0 0 1.7493 11.0911 -0.3776 H 0 0 0 0 0 0 2.9581 -0.6604 -2.5402 H 0 0 0 0 0 0 3.1474 -0.3437 -5.1839 H 0 0 0 0 0 0 3.2933 -1.9165 -4.4457 H 0 0 0 0 0 0 0.7818 -2.9937 -3.8741 H 0 0 0 0 0 0 -1.1551 -3.8464 -5.1584 H 0 0 0 0 0 0 -0.1771 -1.1353 -8.3932 H 0 0 0 0 0 0 1.7592 -0.3040 -7.1004 H 0 0 0 0 0 0 -2.6003 -3.6922 -9.4909 H 0 0 0 0 0 0 -3.2395 -2.8704 -6.0816 H 0 0 0 0 0 0 -3.9661 -3.5449 -7.5045 H 0 0 0 0 0 0 0.7306 8.2277 0.7658 N 0 3 0 0 0 0 0.2845 8.5738 1.6194 H 0 0 0 0 0 0 -1.8362 -3.3618 -8.9209 N 0 3 0 0 0 0 -0.9147 -3.3214 -9.3369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 18 1 0 0 0 16 54 2 0 0 0 17 41 1 0 0 0 17 54 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 56 2 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 51 56 1 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 M CHG 2 54 1 56 1 M END > ZINC03959464 > 4_S_3_20_6_5 > 23.6542 > 5.51845e-05 > 1 > 4_S_3_20_6_5 > 4_S_3_20_6_5 > ZINC03959464-1728 $$$$ ZINC03960430 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -3.9707 8.8270 -2.4787 C 0 0 0 0 0 0 -3.2090 7.6143 -2.9745 C 0 0 0 0 0 0 -2.0075 7.7779 -3.6951 C 0 0 0 0 0 0 -1.2906 6.6593 -4.1637 C 0 0 0 0 0 0 -1.8147 5.3655 -3.9291 C 0 0 0 0 0 0 -2.9944 5.1904 -3.1789 C 0 0 0 0 0 0 -3.6999 6.3190 -2.7163 C 0 0 0 0 0 0 -3.4648 3.9323 -2.9092 O 0 0 0 0 0 0 -2.5975 2.9924 -1.7978 S 0 0 0 0 0 0 -3.4081 1.7913 -1.5492 O 0 0 0 0 0 0 -1.2275 2.8612 -2.3160 O 0 0 0 0 0 0 -2.7285 4.0599 -0.3494 C 0 0 0 0 0 0 -4.0398 4.2377 0.1455 C 0 0 0 0 0 0 -4.2829 5.0710 1.2522 C 0 0 0 0 0 0 -3.2084 5.7302 1.8725 C 0 0 0 0 0 0 -1.8978 5.5482 1.3905 C 0 0 0 0 0 0 -1.6321 4.7100 0.2785 C 0 0 0 0 0 0 -0.1878 4.5363 -0.1833 C 0 0 0 0 0 0 0.6542 5.2048 0.6054 F 0 0 0 0 0 0 0.1689 3.2548 -0.1276 F 0 0 0 0 0 0 -0.0236 5.0188 -1.4132 F 0 0 0 0 0 0 -0.1021 6.8891 -4.8220 O 0 0 0 0 0 0 0.8218 5.8106 -4.8724 C 0 0 0 0 0 0 2.1969 6.3406 -5.2943 C 0 0 0 0 0 0 3.2293 5.2516 -5.2318 C 0 0 0 0 0 0 3.8392 4.8495 -6.2936 N 0 0 0 0 0 0 4.6724 3.8351 -5.8757 N 0 0 0 0 0 0 5.4523 3.1895 -6.7669 C 0 0 0 0 0 0 6.2596 2.1995 -6.3822 N 0 0 0 0 0 0 -4.7271 9.1204 -3.2073 H 0 0 0 0 0 0 -4.4700 8.6147 -1.5328 H 0 0 0 0 0 0 -3.3016 9.6737 -2.3213 H 0 0 0 0 0 0 -1.6213 8.7691 -3.8857 H 0 0 0 0 0 0 -1.3093 4.4850 -4.2947 H 0 0 0 0 0 0 -4.6199 6.1899 -2.1634 H 0 0 0 0 0 0 -4.8623 3.7268 -0.3368 H 0 0 0 0 0 0 -5.2898 5.2022 1.6252 H 0 0 0 0 0 0 -3.3875 6.3714 2.7248 H 0 0 0 0 0 0 -1.0903 6.0612 1.8927 H 0 0 0 0 0 0 0.8982 5.3379 -3.8907 H 0 0 0 0 0 0 0.4758 5.0590 -5.5842 H 0 0 0 0 0 0 2.1342 6.7629 -6.2983 H 0 0 0 0 0 0 2.4914 7.1562 -4.6329 H 0 0 0 0 0 0 3.4082 4.8329 -4.2367 H 0 0 0 0 0 0 4.6654 3.5936 -4.8927 H 0 0 0 0 0 0 5.9581 3.1216 -8.7930 H 0 0 0 0 0 0 6.3106 1.8964 -5.4184 H 0 0 0 0 0 0 6.8477 1.7083 -7.0407 H 0 0 0 0 0 0 5.4180 3.5431 -8.0529 N 0 3 0 0 0 0 4.7835 4.3009 -8.2860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 49 2 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03960430 > -6.16556 > 0.00010559 > 1 > ZINC03960430-1729 $$$$ ZINC03960431 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.1574 8.7236 -2.1079 C 0 0 0 0 0 0 -3.3473 7.5618 -2.6461 C 0 0 0 0 0 0 -2.1017 7.7910 -3.2676 C 0 0 0 0 0 0 -1.3379 6.7187 -3.7703 C 0 0 0 0 0 0 -1.8568 5.4052 -3.6660 C 0 0 0 0 0 0 -3.0852 5.1634 -3.0200 C 0 0 0 0 0 0 -3.8377 6.2464 -2.5241 C 0 0 0 0 0 0 -3.5580 3.8850 -2.8897 O 0 0 0 0 0 0 -2.7803 2.8571 -1.7881 S 0 0 0 0 0 0 -3.5324 1.5921 -1.7959 O 0 0 0 0 0 0 -1.3399 2.8537 -2.1034 O 0 0 0 0 0 0 -3.1187 3.7264 -0.2392 C 0 0 0 0 0 0 -4.2612 3.3222 0.4847 C 0 0 0 0 0 0 -4.6033 3.9615 1.6901 C 0 0 0 0 0 0 -3.8006 5.0095 2.1730 C 0 0 0 0 0 0 -2.6616 5.4196 1.4538 C 0 0 0 0 0 0 -2.3032 4.7882 0.2337 C 0 0 0 0 0 0 -1.2002 5.1689 -0.5013 O 0 0 0 0 0 0 -0.5779 6.4091 -0.1971 C 0 0 0 0 0 0 -0.1132 7.0158 -4.3296 O 0 0 0 0 0 0 0.7768 5.9329 -4.5596 C 0 0 0 0 0 0 2.1454 6.4845 -4.9751 C 0 0 0 0 0 0 3.1330 5.3705 -5.1760 C 0 0 0 0 0 0 3.6486 5.1415 -6.3349 N 0 0 0 0 0 0 4.4673 4.0465 -6.1651 N 0 0 0 0 0 0 5.1491 3.5430 -7.2146 C 0 0 0 0 0 0 5.9412 2.4789 -7.0721 N 0 0 0 0 0 0 -4.9128 9.0246 -2.8344 H 0 0 0 0 0 0 -4.6631 8.4473 -1.1820 H 0 0 0 0 0 0 -3.5220 9.5848 -1.8986 H 0 0 0 0 0 0 -1.7186 8.7976 -3.3557 H 0 0 0 0 0 0 -1.3171 4.5540 -4.0499 H 0 0 0 0 0 0 -4.7896 6.0642 -2.0454 H 0 0 0 0 0 0 -4.8760 2.5157 0.1101 H 0 0 0 0 0 0 -5.4774 3.6468 2.2434 H 0 0 0 0 0 0 -4.0582 5.5004 3.1011 H 0 0 0 0 0 0 -2.0739 6.2248 1.8674 H 0 0 0 0 0 0 -1.2969 7.2298 -0.1985 H 0 0 0 0 0 0 -0.0678 6.3736 0.7661 H 0 0 0 0 0 0 0.1703 6.6292 -0.9586 H 0 0 0 0 0 0 0.8780 5.3357 -3.6503 H 0 0 0 0 0 0 0.3813 5.2906 -5.3487 H 0 0 0 0 0 0 2.0375 7.0754 -5.8860 H 0 0 0 0 0 0 2.5144 7.1650 -4.2071 H 0 0 0 0 0 0 3.3636 4.7800 -4.2842 H 0 0 0 0 0 0 4.5250 3.6383 -5.2407 H 0 0 0 0 0 0 5.4949 3.8115 -9.2576 H 0 0 0 0 0 0 6.0539 2.0118 -6.1820 H 0 0 0 0 0 0 6.4555 2.0928 -7.8515 H 0 0 0 0 0 0 5.0314 4.1143 -8.4145 N 0 3 0 0 0 0 4.4132 4.9184 -8.4631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 50 2 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03960431 > 35.2362 > 0.000103145 > 1 > ZINC03960431-1730 $$$$ ZINC03961311 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.1515 8.3494 3.8471 C 0 0 0 0 0 0 -4.0035 6.8592 4.1990 C 0 0 0 0 0 0 -4.2313 6.6421 5.7030 C 0 0 0 0 0 0 -4.9427 5.9600 3.3693 C 0 0 0 0 0 0 -4.6123 5.9319 1.8682 C 0 0 0 0 0 0 -5.4817 4.9822 1.1737 N 0 0 2 0 0 0 -5.1216 4.6118 -0.4595 S 0 0 0 0 0 0 -4.7605 5.8769 -1.1148 O 0 0 0 0 0 0 -6.2314 3.7879 -0.9545 O 0 0 0 0 0 0 -3.6564 3.5908 -0.3225 C 0 0 0 0 0 0 -3.6829 2.4544 0.5050 C 0 0 0 0 0 0 -2.5268 1.6585 0.6361 C 0 0 0 0 0 0 -1.3326 1.9898 -0.0491 C 0 0 0 0 0 0 -1.3295 3.1415 -0.8742 C 0 0 0 0 0 0 -2.4818 3.9418 -1.0116 C 0 0 0 0 0 0 -0.1222 1.1514 0.0869 C 0 0 0 0 0 0 -0.1723 -0.2521 0.2565 C 0 0 0 0 0 0 0.9426 -1.0025 0.3891 N 0 0 0 0 0 0 2.1250 -0.3541 0.3522 C 0 0 0 0 0 0 2.2058 1.0650 0.1785 C 0 0 0 0 0 0 1.0665 1.8010 0.0486 N 0 0 0 0 0 0 3.5128 1.8343 0.1219 C 0 0 0 0 0 0 4.6007 1.2782 -0.0375 O 0 0 0 0 0 0 3.3667 3.1627 0.2675 N 0 0 0 0 0 0 4.3437 4.1965 0.2608 C 0 0 0 0 0 0 5.7364 3.9812 0.3779 C 0 0 0 0 0 0 6.5926 5.0953 0.3685 C 0 0 0 0 0 0 6.0339 6.3777 0.2461 C 0 0 0 0 0 0 4.7095 6.5939 0.1422 N 0 0 0 0 0 0 3.8923 5.5256 0.1508 C 0 0 0 0 0 0 3.1754 -1.1664 0.5012 N 0 0 0 0 0 0 -3.4977 8.9650 4.4659 H 0 0 0 0 0 0 -3.8854 8.5504 2.8094 H 0 0 0 0 0 0 -5.1737 8.6965 4.0025 H 0 0 0 0 0 0 -2.9751 6.5645 3.9833 H 0 0 0 0 0 0 -4.0757 5.5992 5.9812 H 0 0 0 0 0 0 -3.5415 7.2421 6.2977 H 0 0 0 0 0 0 -5.2455 6.9158 5.9963 H 0 0 0 0 0 0 -5.9769 6.2745 3.5173 H 0 0 0 0 0 0 -4.8803 4.9400 3.7525 H 0 0 0 0 0 0 -3.5709 5.6444 1.7168 H 0 0 0 0 0 0 -4.7395 6.9167 1.4164 H 0 0 0 0 0 0 -6.4630 5.2501 1.2272 H 0 0 0 0 0 0 -4.5928 2.2060 1.0325 H 0 0 0 0 0 0 -2.5627 0.7922 1.2808 H 0 0 0 0 0 0 -0.4340 3.4143 -1.4142 H 0 0 0 0 0 0 -2.4719 4.8199 -1.6414 H 0 0 0 0 0 0 -1.1121 -0.7834 0.2807 H 0 0 0 0 0 0 2.3943 3.4354 0.3295 H 0 0 0 0 0 0 6.1681 2.9985 0.4854 H 0 0 0 0 0 0 7.6615 4.9692 0.4552 H 0 0 0 0 0 0 6.6665 7.2531 0.2361 H 0 0 0 0 0 0 2.8370 5.7409 0.0659 H 0 0 0 0 0 0 3.0476 -2.1655 0.4580 H 0 0 0 0 0 0 4.1077 -0.8066 0.3245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03961311 > 8.52286 > 8.65932e-05 > 1 > 6_R_7_5_43 > 6_R_7_5_43 > ZINC03961311-1731 $$$$ ZINC03961907 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.1733 13.3323 -3.3853 C 0 0 0 0 0 0 -4.1587 12.1585 -3.4142 C 0 0 0 0 0 0 -3.9261 11.2574 -2.2945 N 0 0 0 0 0 0 -4.6546 10.1600 -2.0580 C 0 0 0 0 0 0 -5.5707 9.7930 -2.7895 O 0 0 0 0 0 0 -4.2297 9.3413 -0.8716 C 0 0 0 0 0 0 -4.3999 7.9380 -0.8961 C 0 0 0 0 0 0 -4.0202 7.1521 0.2105 C 0 0 0 0 0 0 -3.4753 7.7727 1.3497 C 0 0 0 0 0 0 -3.3167 9.1710 1.3978 C 0 0 0 0 0 0 -3.6995 9.9551 0.2900 C 0 0 0 0 0 0 -2.9596 6.7575 2.7334 S 0 0 0 0 0 0 -4.0501 5.8223 3.0468 O 0 0 0 0 0 0 -2.3659 7.6056 3.7781 O 0 0 0 0 0 0 -1.6407 5.8219 2.0674 N 0 0 0 0 0 0 -1.6738 4.3639 2.3188 C 0 0 0 0 0 0 -1.4623 3.6565 1.0011 C 0 0 0 0 0 0 -1.8959 2.3432 0.6463 C 0 0 0 0 0 0 -1.5336 1.9778 -0.6273 C 0 0 0 0 0 0 -0.6152 3.2457 -1.4193 S 0 0 0 0 0 0 -0.7650 4.2535 -0.0068 C 0 0 0 0 0 0 -0.2328 5.5946 0.1250 C 0 0 0 0 0 0 -0.6941 6.3486 1.2348 C 0 0 0 0 0 0 -0.1675 7.6445 1.4430 C 0 0 0 0 0 0 0.7777 8.1873 0.5515 C 0 0 0 0 0 0 1.2138 7.4390 -0.5574 C 0 0 0 0 0 0 0.7124 6.1410 -0.7682 C 0 0 0 0 0 0 -1.7762 0.7109 -1.3475 C 0 0 0 0 0 0 -2.1173 -0.3013 -0.7489 O 0 0 0 0 0 0 -1.6662 0.7099 -2.6710 N 0 0 0 0 0 0 -3.3524 14.0039 -4.2257 H 0 0 0 0 0 0 -3.2767 13.9173 -2.4708 H 0 0 0 0 0 0 -2.1408 12.9883 -3.4550 H 0 0 0 0 0 0 -4.0584 11.6061 -4.3505 H 0 0 0 0 0 0 -5.1850 12.5289 -3.3749 H 0 0 0 0 0 0 -3.1579 11.4489 -1.6727 H 0 0 0 0 0 0 -4.8237 7.4628 -1.7706 H 0 0 0 0 0 0 -4.1383 6.0779 0.1948 H 0 0 0 0 0 0 -2.9071 9.6320 2.2851 H 0 0 0 0 0 0 -3.5928 11.0286 0.3474 H 0 0 0 0 0 0 -0.8715 4.1192 3.0152 H 0 0 0 0 0 0 -2.5921 4.0185 2.7898 H 0 0 0 0 0 0 -2.4528 1.7075 1.3198 H 0 0 0 0 0 0 -0.4752 8.2349 2.2929 H 0 0 0 0 0 0 1.1721 9.1784 0.7240 H 0 0 0 0 0 0 1.9422 7.8544 -1.2391 H 0 0 0 0 0 0 1.0651 5.5648 -1.6103 H 0 0 0 0 0 0 -1.4126 1.5517 -3.1602 H 0 0 0 0 0 0 -1.8560 -0.1524 -3.1556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03961907 > -16.8839 > 7.33776e-05 > 1 > ZINC03961907-1732 $$$$ ZINC03962528 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 9.2407 -4.8488 1.3885 C 0 0 0 0 0 0 9.1767 -3.4705 1.1099 C 0 0 0 0 0 0 7.9276 -2.8323 0.9889 C 0 0 0 0 0 0 6.7367 -3.5746 1.1429 C 0 0 0 0 0 0 6.8042 -4.9548 1.4335 C 0 0 0 0 0 0 8.0552 -5.5893 1.5541 C 0 0 0 0 0 0 5.3898 -2.8980 0.9706 C 0 0 0 0 0 0 5.0873 -2.5434 -0.4987 C 0 0 2 0 0 0 5.7797 -1.7749 -0.8461 H 0 0 0 0 0 0 3.6501 -2.0480 -0.6579 C 0 0 0 0 0 0 2.8556 -2.8211 -1.1901 O 0 0 0 0 0 0 3.3576 -0.8037 -0.2358 N 0 0 0 0 0 0 2.0871 -0.1669 -0.2171 C 0 0 0 0 0 0 0.8729 -0.8736 -0.1145 C 0 0 0 0 0 0 -0.3800 -0.2150 -0.0625 C 0 0 0 0 0 0 -0.3685 1.1915 -0.1165 C 0 0 0 0 0 0 0.8254 1.8986 -0.1999 C 0 0 0 0 0 0 2.0395 1.2373 -0.2408 C 0 0 0 0 0 0 0.5509 3.2308 -0.2255 N 0 0 0 0 0 0 1.2204 3.9849 -0.2618 H 0 0 0 0 0 0 -0.8122 3.4313 -0.1635 C 0 0 0 0 0 0 -1.3777 2.1781 -0.1071 C 0 0 0 0 0 0 -2.8137 1.9181 -0.0774 C 0 0 0 0 0 0 -3.4171 0.7813 -0.0061 N 0 0 0 0 0 0 -2.8770 -0.4819 0.0713 N 0 0 0 0 0 0 -1.6415 -1.0208 0.0736 C 0 0 0 0 0 0 -1.5454 -2.2406 0.1873 O 0 0 0 0 0 0 -1.3627 4.7809 -0.1629 C 0 0 0 0 0 0 -2.2717 5.1876 0.8373 C 0 0 0 0 0 0 -2.7950 6.4954 0.8402 C 0 0 0 0 0 0 -2.4101 7.4097 -0.1583 C 0 0 0 0 0 0 -1.5007 7.0147 -1.1575 C 0 0 0 0 0 0 -0.9783 5.7064 -1.1571 C 0 0 0 0 0 0 10.2011 -5.3355 1.4923 H 0 0 0 0 0 0 10.0912 -2.9032 1.0019 H 0 0 0 0 0 0 7.9028 -1.7700 0.7894 H 0 0 0 0 0 0 5.9072 -5.5405 1.5836 H 0 0 0 0 0 0 8.1106 -6.6440 1.7885 H 0 0 0 0 0 0 5.3783 -1.9968 1.5870 H 0 0 0 0 0 0 4.6081 -3.5413 1.3820 H 0 0 0 0 0 0 4.1190 -0.2305 0.0944 H 0 0 0 0 0 0 0.8701 -1.9538 -0.0596 H 0 0 0 0 0 0 2.9439 1.8223 -0.3044 H 0 0 0 0 0 0 -3.4557 2.7981 -0.1286 H 0 0 0 0 0 0 -3.5946 -1.1871 0.1527 H 0 0 0 0 0 0 -2.5679 4.4968 1.6136 H 0 0 0 0 0 0 -3.4913 6.7981 1.6094 H 0 0 0 0 0 0 -2.8128 8.4129 -0.1579 H 0 0 0 0 0 0 -1.2075 7.7154 -1.9263 H 0 0 0 0 0 0 -0.2888 5.4107 -1.9342 H 0 0 0 0 0 0 4.4174 -4.2950 -1.1996 H 0 0 0 0 0 0 5.2467 -3.4641 -2.3225 H 0 0 0 0 0 0 5.2503 -3.7375 -1.3517 N 0 3 0 0 0 0 6.0877 -4.2450 -1.1034 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 53 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 51 53 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03962528 > 8_R_53_10_7_9 > 2.31862 > 8.15415e-05 > 1 > 8_R_53_10_7_9 > 8_R_53_10_7_9 > ZINC03962528-1733 $$$$ ZINC03962721 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.8488 14.4444 -2.9063 C 0 0 0 0 0 0 0.4328 15.6556 -3.4891 C 0 0 0 0 0 0 -0.8399 16.1767 -3.1889 C 0 0 0 0 0 0 -1.7036 15.4900 -2.3130 C 0 0 0 0 0 0 -1.2971 14.2614 -1.7354 C 0 0 0 0 0 0 -0.0109 13.7530 -2.0310 C 0 0 0 0 0 0 -2.2099 13.5050 -0.7775 C 0 0 0 0 0 0 -2.1066 12.0567 -0.8670 N 0 0 0 0 0 0 -2.7562 11.1489 -0.0778 C 0 0 0 0 0 0 -3.4034 11.6059 0.9791 N 0 0 0 0 0 0 -4.0378 10.6902 1.7322 C 0 0 0 0 0 0 -4.0541 9.3162 1.4225 C 0 0 0 0 0 0 -3.2955 8.9683 0.2789 C 0 0 0 0 0 0 -2.6586 9.8915 -0.4674 N 0 0 0 0 0 0 -3.1677 7.6907 -0.1263 N 0 0 0 0 0 0 -2.2769 7.1738 -1.1494 C 0 0 0 0 0 0 -2.2306 5.6359 -1.1310 C 0 0 0 0 0 0 -1.3753 5.1003 -2.2925 C 0 0 0 0 0 0 -1.3015 3.5642 -2.2854 C 0 0 0 0 0 0 -0.7573 3.0247 -0.9473 C 0 0 0 0 0 0 -1.6212 3.5581 0.2165 C 0 0 0 0 0 0 -1.6935 5.0928 0.2098 C 0 0 0 0 0 0 -0.6885 1.4855 -0.9639 C 0 0 0 0 0 0 -4.7618 8.3119 2.3015 C 0 0 0 0 0 0 -4.3416 7.1650 2.4288 O 0 0 0 0 0 0 -5.9031 8.6722 2.8881 N 0 0 0 0 0 0 -3.2481 16.1832 -1.9655 Cl 0 0 0 0 0 0 1.8303 14.0490 -3.1263 H 0 0 0 0 0 0 1.0908 16.1899 -4.1592 H 0 0 0 0 0 0 -1.1565 17.1114 -3.6285 H 0 0 0 0 0 0 0.3294 12.8336 -1.5775 H 0 0 0 0 0 0 -3.2530 13.7674 -0.9531 H 0 0 0 0 0 0 -1.9781 13.8174 0.2416 H 0 0 0 0 0 0 -1.7064 11.6687 -1.7045 H 0 0 0 0 0 0 -4.5544 11.0725 2.6004 H 0 0 0 0 0 0 -3.5654 7.0310 0.5355 H 0 0 0 0 0 0 -1.2797 7.5914 -1.0002 H 0 0 0 0 0 0 -2.6252 7.5345 -2.1186 H 0 0 0 0 0 0 -3.2495 5.2694 -1.2708 H 0 0 0 0 0 0 -0.3695 5.5196 -2.2341 H 0 0 0 0 0 0 -1.7903 5.4419 -3.2424 H 0 0 0 0 0 0 -0.6717 3.2352 -3.1136 H 0 0 0 0 0 0 -2.2965 3.1589 -2.4789 H 0 0 0 0 0 0 0.2548 3.4182 -0.8310 H 0 0 0 0 0 0 -2.6346 3.1578 0.1471 H 0 0 0 0 0 0 -1.2280 3.2393 1.1817 H 0 0 0 0 0 0 -0.7068 5.5151 0.4065 H 0 0 0 0 0 0 -2.3293 5.4221 1.0336 H 0 0 0 0 0 0 -0.1425 1.1460 -1.8463 H 0 0 0 0 0 0 -1.6917 1.0604 -1.0342 H 0 0 0 0 0 0 0.0211 -0.0535 0.1948 H 0 0 0 0 0 0 0.9285 1.3199 0.2867 H 0 0 0 0 0 0 -6.3302 9.5754 2.7557 H 0 0 0 0 0 0 -6.3689 7.9771 3.4542 H 0 0 0 0 0 0 -0.0125 0.9556 0.2354 N 0 3 0 0 0 0 -0.5227 1.2388 1.0602 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 51 55 1 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03962721 > -87.6835 > 0.000104026 > 1 > ZINC03962721-1734 $$$$ ZINC03962723 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.2534 7.8458 1.0000 C 0 0 0 0 0 0 -6.9684 8.5480 1.9876 C 0 0 0 0 0 0 -6.3634 8.8230 3.2284 C 0 0 0 0 0 0 -5.0469 8.3954 3.4912 C 0 0 0 0 0 0 -4.3266 7.6753 2.5053 C 0 0 0 0 0 0 -4.9378 7.4146 1.2574 C 0 0 0 0 0 0 -2.8978 7.2081 2.7524 C 0 0 0 0 0 0 -2.6128 5.8792 2.2330 N 0 0 0 0 0 0 -1.4015 5.2470 2.2526 C 0 0 0 0 0 0 -0.3443 5.9533 2.6061 N 0 0 0 0 0 0 0.8378 5.3068 2.6182 C 0 0 0 0 0 0 0.9666 3.9477 2.2748 C 0 0 0 0 0 0 -0.2447 3.3114 1.9200 C 0 0 0 0 0 0 -1.4203 3.9715 1.9083 N 0 0 0 0 0 0 -0.3162 2.0096 1.5686 N 0 0 0 0 0 0 -1.5025 1.2609 1.1904 C 0 0 0 0 0 0 -1.1682 -0.2027 0.8536 C 0 0 0 0 0 0 -0.2467 -0.3214 -0.3721 C 0 0 0 0 0 0 0.0816 -1.7875 -0.7021 C 0 0 0 0 0 0 -1.1394 -2.6225 -0.8439 N 0 0 0 0 0 0 -2.1356 -2.4791 0.2497 C 0 0 0 0 0 0 -2.4442 -1.0062 0.5704 C 0 0 0 0 0 0 -1.2686 -3.5580 -1.8266 C 0 0 0 0 0 0 -0.3287 -3.7278 -2.7642 N 0 0 0 0 0 0 2.2947 3.2979 2.3018 N 0 3 0 0 0 0 3.2535 3.9679 2.6652 O 0 0 0 0 0 0 2.3928 2.1219 1.9575 O 0 5 0 0 0 0 -4.3495 8.7715 5.0269 Cl 0 0 0 0 0 0 -6.7122 7.6447 0.0422 H 0 0 0 0 0 0 -7.9769 8.8835 1.7925 H 0 0 0 0 0 0 -6.9088 9.3698 3.9839 H 0 0 0 0 0 0 -4.3930 6.8917 0.4848 H 0 0 0 0 0 0 -2.6670 7.2002 3.8173 H 0 0 0 0 0 0 -2.2153 7.9249 2.2937 H 0 0 0 0 0 0 -3.3982 5.2833 2.0330 H 0 0 0 0 0 0 1.6914 5.9018 2.9077 H 0 0 0 0 0 0 0.5684 1.5151 1.6068 H 0 0 0 0 0 0 -1.9808 1.7557 0.3431 H 0 0 0 0 0 0 -2.2125 1.3069 2.0184 H 0 0 0 0 0 0 -0.6704 -0.6457 1.7189 H 0 0 0 0 0 0 -0.7054 0.1630 -1.2358 H 0 0 0 0 0 0 0.6865 0.2144 -0.1913 H 0 0 0 0 0 0 0.6972 -2.2167 0.0897 H 0 0 0 0 0 0 0.6886 -1.8021 -1.6051 H 0 0 0 0 0 0 -1.7408 -2.9770 1.1365 H 0 0 0 0 0 0 -3.0732 -2.9764 0.0097 H 0 0 0 0 0 0 -3.1030 -0.9585 1.4394 H 0 0 0 0 0 0 -3.0001 -0.5541 -0.2530 H 0 0 0 0 0 0 -2.4588 -5.0569 -2.6198 H 0 0 0 0 0 0 0.5026 -3.1512 -2.7641 H 0 0 0 0 0 0 -0.4003 -4.4141 -3.5021 H 0 0 0 0 0 0 -2.3402 -4.3563 -1.9016 N 0 3 0 0 0 0 -3.0875 -4.2734 -1.2249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 52 2 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 49 52 1 0 0 0 52 53 1 0 0 0 M CHG 3 25 1 27 -1 52 1 M END > ZINC03962723 > -83.4593 > 7.29329e-05 > 1 > ZINC03962723-1735 $$$$ ZINC03966468 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.0907 6.8907 4.4952 C 0 0 0 0 0 0 1.6883 7.9581 3.1585 C 0 0 0 0 0 0 1.5373 5.4828 3.2495 C 0 0 0 0 0 0 0.6180 4.4100 2.6390 C 0 0 2 0 0 0 -0.1384 4.1002 3.3629 H 0 0 0 0 0 0 1.3772 3.1728 2.1398 C 0 0 0 0 0 0 0.3946 2.2047 1.8089 O 0 0 0 0 0 0 0.8152 0.9995 1.2906 C 0 0 0 0 0 0 -0.1852 0.0780 0.9240 C 0 0 0 0 0 0 0.1519 -1.1757 0.3792 C 0 0 0 0 0 0 1.5026 -1.5291 0.1856 C 0 0 0 0 0 0 2.5094 -0.6161 0.5660 C 0 0 0 0 0 0 2.1729 0.6379 1.1100 C 0 0 0 0 0 0 1.7930 -2.7405 -0.3272 N 0 0 0 0 0 0 2.7294 -3.2208 -1.2092 C 0 0 0 0 0 0 3.6748 -2.4074 -1.6445 N 0 0 0 0 0 0 4.5550 -2.9301 -2.5211 C 0 0 0 0 0 0 4.4953 -4.2624 -2.9678 C 0 0 0 0 0 0 3.4367 -5.0271 -2.4229 C 0 0 0 0 0 0 2.5638 -4.4852 -1.5462 N 0 0 0 0 0 0 3.2253 -6.3232 -2.7313 N 0 0 0 0 0 0 2.1848 -7.1717 -2.6288 C 0 0 0 0 0 0 1.4975 -7.3794 -1.4127 C 0 0 0 0 0 0 0.4266 -8.2932 -1.3518 C 0 0 0 0 0 0 0.0420 -9.0078 -2.5035 C 0 0 0 0 0 0 0.7324 -8.8095 -3.7155 C 0 0 0 0 0 0 1.8021 -7.8967 -3.7756 C 0 0 0 0 0 0 2.4709 -7.7115 -4.9395 F 0 0 0 0 0 0 5.4984 -4.7585 -3.9329 N 0 3 0 0 0 0 6.4470 -4.0274 -4.1957 O 0 0 0 0 0 0 5.3451 -5.8662 -4.4361 O 0 5 0 0 0 0 -0.0169 5.0245 1.5317 O 0 0 0 0 0 0 0.4730 6.9066 5.4295 H 0 0 0 0 0 0 -0.6790 7.8082 4.4414 H 0 0 0 0 0 0 -0.7959 6.0598 4.5383 H 0 0 0 0 0 0 2.2504 7.9018 2.2246 H 0 0 0 0 0 0 1.1008 8.8772 3.1257 H 0 0 0 0 0 0 2.4010 8.0408 3.9808 H 0 0 0 0 0 0 1.9192 5.1781 4.2257 H 0 0 0 0 0 0 2.4072 5.5957 2.5990 H 0 0 0 0 0 0 2.0175 2.7840 2.9337 H 0 0 0 0 0 0 2.0054 3.4177 1.2808 H 0 0 0 0 0 0 -1.2261 0.3329 1.0579 H 0 0 0 0 0 0 -0.6394 -1.8578 0.1032 H 0 0 0 0 0 0 3.5518 -0.8718 0.4413 H 0 0 0 0 0 0 2.9834 1.2968 1.3774 H 0 0 0 0 0 0 1.0821 -3.4375 -0.1773 H 0 0 0 0 0 0 5.3193 -2.2510 -2.8691 H 0 0 0 0 0 0 3.8173 -6.6009 -3.5109 H 0 0 0 0 0 0 1.7902 -6.8405 -0.5235 H 0 0 0 0 0 0 -0.0966 -8.4479 -0.4192 H 0 0 0 0 0 0 -0.7776 -9.7108 -2.4574 H 0 0 0 0 0 0 0.4479 -9.3574 -4.6013 H 0 0 0 0 0 0 -0.4244 4.3287 1.0193 H 0 0 0 0 0 0 0.8111 6.7752 3.3239 N 0 3 0 0 0 0 0.2226 6.7107 2.4933 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 55 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 55 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 3 29 1 31 -1 55 1 M END > ZINC03966468 > 4_R_32_6_3_5 > -77.4925 > 0.000100865 > 1 > 4_R_32_6_3_5 > 4_R_32_6_3_5 > ZINC03966468-1736 $$$$ ZINC03968540 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.0397 -3.1078 11.7992 C 0 0 0 0 0 0 -0.0600 -2.1634 10.6046 C 0 0 0 0 0 0 -0.0388 -2.6056 9.3314 C 0 0 0 0 0 0 -0.0182 -3.9299 8.9327 N 0 0 0 0 0 0 0.0744 -4.3021 7.5962 N 0 0 0 0 0 0 0.3121 -5.5730 7.2527 C 0 0 0 0 0 0 0.4659 -6.4644 8.0881 O 0 0 0 0 0 0 0.3802 -5.8518 5.8041 C 0 0 0 0 0 0 0.6122 -7.0247 5.1406 C 0 0 0 0 0 0 0.5689 -6.7207 3.7511 C 0 0 0 0 0 0 0.3123 -5.3812 3.6526 C 0 0 0 0 0 0 0.1946 -4.8376 4.9035 O 0 0 0 0 0 0 0.1607 -4.5247 2.4591 C 0 0 0 0 0 0 0.2724 -4.9812 1.3210 O 0 0 0 0 0 0 -0.1060 -3.2344 2.6913 N 0 0 0 0 0 0 -0.2838 -2.3435 1.6392 N 0 0 0 0 0 0 0.0467 -1.0051 1.7512 C 0 0 0 0 0 0 0.1648 -0.1374 0.7274 C 0 0 0 0 0 0 0.5224 1.3165 0.9695 C 0 0 0 0 0 0 0.0139 -0.5468 -0.6824 C 0 0 0 0 0 0 0.7700 -1.6198 -1.2062 C 0 0 0 0 0 0 0.6195 -2.0137 -2.5500 C 0 0 0 0 0 0 -0.2871 -1.3341 -3.3852 C 0 0 0 0 0 0 -1.0406 -0.2603 -2.8746 C 0 0 0 0 0 0 -0.8892 0.1313 -1.5298 C 0 0 0 0 0 0 -0.0486 -0.7154 10.9017 C 0 0 0 0 0 0 0.7473 0.1695 10.1376 C 0 0 0 0 0 0 0.7535 1.5515 10.4101 C 0 0 0 0 0 0 -0.0416 2.0677 11.4499 C 0 0 0 0 0 0 -0.8415 1.1990 12.2150 C 0 0 0 0 0 0 -0.8447 -0.1829 11.9414 C 0 0 0 0 0 0 0.8207 -2.8857 12.4310 H 0 0 0 0 0 0 -0.9418 -2.9980 12.3998 H 0 0 0 0 0 0 0.0275 -4.1555 11.5102 H 0 0 0 0 0 0 -0.0460 -1.9058 8.5073 H 0 0 0 0 0 0 0.0715 -4.6863 9.6046 H 0 0 0 0 0 0 -0.0628 -3.5800 6.9062 H 0 0 0 0 0 0 0.7911 -7.9818 5.6103 H 0 0 0 0 0 0 0.7069 -7.3920 2.9152 H 0 0 0 0 0 0 -0.2185 -2.8716 3.6251 H 0 0 0 0 0 0 -0.3361 -2.7694 0.7168 H 0 0 0 0 0 0 0.1923 -0.6753 2.7703 H 0 0 0 0 0 0 1.4582 1.5598 0.4655 H 0 0 0 0 0 0 -0.2543 1.9782 0.5869 H 0 0 0 0 0 0 0.6464 1.5273 2.0319 H 0 0 0 0 0 0 1.4765 -2.1422 -0.5765 H 0 0 0 0 0 0 1.2019 -2.8363 -2.9393 H 0 0 0 0 0 0 -0.4032 -1.6355 -4.4164 H 0 0 0 0 0 0 -1.7372 0.2628 -3.5135 H 0 0 0 0 0 0 -1.4789 0.9512 -1.1472 H 0 0 0 0 0 0 1.3727 -0.2107 9.3433 H 0 0 0 0 0 0 1.3712 2.2150 9.8225 H 0 0 0 0 0 0 -0.0379 3.1276 11.6604 H 0 0 0 0 0 0 -1.4556 1.5920 13.0123 H 0 0 0 0 0 0 -1.4745 -0.8287 12.5342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03968540 > 37.88 > 5.38124e-05 > 1 > ZINC03968540-1737 $$$$ ZINC03968570 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8798 -3.9822 5.7781 C 0 0 0 0 0 0 -1.9519 -3.1971 4.8747 C 0 0 0 0 0 0 -2.2317 -3.0862 3.4978 C 0 0 0 0 0 0 -1.3646 -2.3620 2.6566 C 0 0 0 0 0 0 -0.2154 -1.7323 3.1821 C 0 0 0 0 0 0 0.0708 -1.8636 4.5617 C 0 0 0 0 0 0 -0.7956 -2.5887 5.4034 C 0 0 0 0 0 0 0.7031 -0.9727 2.2676 C 0 0 0 0 0 0 0.8486 -1.3234 1.0982 O 0 0 0 0 0 0 1.2365 0.1314 2.8158 N 0 0 0 0 0 0 2.1641 1.0567 2.2676 C 0 0 0 0 0 0 2.9991 0.7685 1.1615 C 0 0 0 0 0 0 3.9211 1.7277 0.6977 C 0 0 0 0 0 0 4.0329 2.9841 1.3375 C 0 0 0 0 0 0 3.1896 3.2729 2.4305 C 0 0 0 0 0 0 2.2711 2.3140 2.8986 C 0 0 0 0 0 0 5.0038 4.0229 0.8509 C 0 0 0 0 0 0 4.7181 5.2204 0.9015 O 0 0 0 0 0 0 6.1795 3.5392 0.4303 N 0 0 0 0 0 0 7.2196 4.2778 -0.0267 N 0 0 0 0 0 0 8.2325 3.6532 -0.5328 C 0 0 0 0 0 0 8.2697 2.2157 -0.9020 C 0 0 0 0 0 0 7.2197 1.6668 -1.6677 C 0 0 0 0 0 0 7.2219 0.3072 -2.0395 C 0 0 0 0 0 0 8.3050 -0.5093 -1.6538 C 0 0 0 0 0 0 9.3826 0.0169 -0.9038 C 0 0 0 0 0 0 9.3560 1.3833 -0.5342 C 0 0 0 0 0 0 10.4667 -0.7408 -0.5049 O 0 0 0 0 0 0 10.5414 -2.0950 -0.9118 C 0 0 0 0 0 0 6.1024 -0.2529 -2.8179 N 0 3 0 0 0 0 5.1065 0.4455 -2.9864 O 0 0 0 0 0 0 6.2070 -1.3951 -3.2564 O 0 5 0 0 0 0 -2.5736 -5.0279 5.8122 H 0 0 0 0 0 0 -2.8635 -3.5851 6.7934 H 0 0 0 0 0 0 -3.9069 -3.9358 5.4153 H 0 0 0 0 0 0 -3.1075 -3.5594 3.0776 H 0 0 0 0 0 0 -1.5801 -2.2869 1.5995 H 0 0 0 0 0 0 0.9641 -1.4251 4.9830 H 0 0 0 0 0 0 -0.5629 -2.6832 6.4544 H 0 0 0 0 0 0 0.8973 0.3395 3.7395 H 0 0 0 0 0 0 2.9553 -0.1844 0.6547 H 0 0 0 0 0 0 4.5354 1.4893 -0.1589 H 0 0 0 0 0 0 3.2581 4.2372 2.9149 H 0 0 0 0 0 0 1.6467 2.5615 3.7443 H 0 0 0 0 0 0 6.3694 2.5491 0.4873 H 0 0 0 0 0 0 9.1497 4.2170 -0.7062 H 0 0 0 0 0 0 6.4057 2.3040 -1.9803 H 0 0 0 0 0 0 8.2911 -1.5464 -1.9451 H 0 0 0 0 0 0 9.7155 -2.6781 -0.5031 H 0 0 0 0 0 0 10.5503 -2.1836 -1.9987 H 0 0 0 0 0 0 11.4686 -2.5277 -0.5372 H 0 0 0 0 0 0 10.3963 1.8926 0.1935 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 3 30 1 32 -1 52 -1 M END > ZINC03968570 > 20.1681 > 0.000122006 > 1 > ZINC03968570-1738 $$$$ ZINC03968579 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2203 9.5375 -0.2723 C 0 0 0 0 0 0 1.4281 10.1412 0.1249 C 0 0 0 0 0 0 2.6574 9.6931 -0.4119 C 0 0 0 0 0 0 2.6617 8.6284 -1.3383 C 0 0 0 0 0 0 1.4491 8.0294 -1.7542 C 0 0 0 0 0 0 0.2317 8.4837 -1.2051 C 0 0 0 0 0 0 1.3960 6.9455 -2.6692 N 0 0 0 0 0 0 2.2355 6.6607 -3.6787 C 0 0 0 0 0 0 3.2548 7.2917 -3.9471 O 0 0 0 0 0 0 1.8759 5.4347 -4.4676 C 0 0 0 0 0 0 0.5275 5.1125 -4.7476 C 0 0 0 0 0 0 0.2157 3.9681 -5.5057 C 0 0 0 0 0 0 1.2471 3.1446 -5.9966 C 0 0 0 0 0 0 2.6027 3.4580 -5.7432 C 0 0 0 0 0 0 2.9025 4.6104 -4.9801 C 0 0 0 0 0 0 3.6839 2.5975 -6.2676 N 0 3 0 0 0 0 3.3698 1.6222 -6.9433 O 0 0 0 0 0 0 4.8439 2.8935 -6.0006 O 0 5 0 0 0 0 3.9578 10.3008 0.0255 C 0 0 0 0 0 0 4.9602 9.6073 0.1876 O 0 0 0 0 0 0 3.9301 11.6332 0.1716 N 0 0 0 0 0 0 4.9843 12.3937 0.5663 N 0 0 0 0 0 0 4.8334 13.6607 0.7628 C 0 0 0 0 0 0 3.5541 14.4069 0.7655 C 0 0 0 0 0 0 2.4258 13.8917 1.4455 C 0 0 0 0 0 0 1.2067 14.5922 1.4491 C 0 0 0 0 0 0 1.1053 15.8303 0.7908 C 0 0 0 0 0 0 2.2273 16.3706 0.1353 C 0 0 0 0 0 0 3.4506 15.6684 0.1237 C 0 0 0 0 0 0 4.5206 16.2220 -0.5214 O 0 0 0 0 0 0 -0.1623 13.9271 2.2579 Cl 0 0 0 0 0 0 -0.7162 9.8773 0.1465 H 0 0 0 0 0 0 1.4018 10.9320 0.8608 H 0 0 0 0 0 0 3.6135 8.2790 -1.7157 H 0 0 0 0 0 0 -0.7053 8.0314 -1.4956 H 0 0 0 0 0 0 0.5960 6.3400 -2.5993 H 0 0 0 0 0 0 -0.2770 5.7454 -4.4007 H 0 0 0 0 0 0 -0.8153 3.7236 -5.7195 H 0 0 0 0 0 0 0.9958 2.2698 -6.5795 H 0 0 0 0 0 0 3.9347 4.8691 -4.7835 H 0 0 0 0 0 0 3.0816 12.1280 -0.0501 H 0 0 0 0 0 0 5.7351 14.2491 0.9378 H 0 0 0 0 0 0 2.4935 12.9568 1.9828 H 0 0 0 0 0 0 0.1681 16.3680 0.7964 H 0 0 0 0 0 0 2.1361 17.3276 -0.3572 H 0 0 0 0 0 0 4.3475 17.0525 -0.9383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03968579 > 31.2707 > 5.07567e-05 > 1 > ZINC03968579-1739 $$$$ ZINC03968580 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.6866 7.1228 0.4358 C 0 0 0 0 0 0 9.4789 7.8292 0.6817 O 0 0 0 0 0 0 8.3437 7.4304 0.0055 C 0 0 0 0 0 0 8.2975 6.3568 -0.9164 C 0 0 0 0 0 0 7.0917 6.0329 -1.5658 C 0 0 0 0 0 0 5.9233 6.7685 -1.2939 C 0 0 0 0 0 0 5.9419 7.8297 -0.3596 C 0 0 0 0 0 0 7.1670 8.1608 0.2703 C 0 0 0 0 0 0 7.2657 9.1888 1.1622 O 0 0 0 0 0 0 4.7164 8.6117 -0.0812 C 0 0 0 0 0 0 3.5361 8.1356 0.1348 N 0 0 0 0 0 0 3.3635 6.7985 0.2973 N 0 0 0 0 0 0 2.1761 6.1926 0.4418 C 0 0 0 0 0 0 1.0967 6.7816 0.4609 O 0 0 0 0 0 0 2.2481 4.7061 0.6371 C 0 0 0 0 0 0 3.1693 3.9191 -0.0922 C 0 0 0 0 0 0 3.1986 2.5223 0.0796 C 0 0 0 0 0 0 2.3096 1.9029 0.9777 C 0 0 0 0 0 0 1.3886 2.6743 1.7172 C 0 0 0 0 0 0 1.3524 4.0762 1.5278 C 0 0 0 0 0 0 0.5007 1.9863 2.5854 N 0 0 0 0 0 0 -0.0873 2.4314 3.7086 C 0 0 0 0 0 0 0.0140 3.5722 4.1532 O 0 0 0 0 0 0 -0.9681 1.4263 4.3965 C 0 0 0 0 0 0 -0.6197 0.0565 4.4469 C 0 0 0 0 0 0 -1.4522 -0.8656 5.1135 C 0 0 0 0 0 0 -2.6411 -0.4389 5.7502 C 0 0 0 0 0 0 -2.9761 0.9342 5.7108 C 0 0 0 0 0 0 -2.1448 1.8575 5.0456 C 0 0 0 0 0 0 -3.5116 -1.4080 6.4478 N 0 3 0 0 0 0 -4.5299 -0.9890 6.9889 O 0 0 0 0 0 0 -3.1764 -2.5886 6.4505 O 0 5 0 0 0 0 10.9862 7.1966 -0.6106 H 0 0 0 0 0 0 11.4859 7.5552 1.0377 H 0 0 0 0 0 0 10.5977 6.0716 0.7136 H 0 0 0 0 0 0 9.1750 5.7736 -1.1505 H 0 0 0 0 0 0 7.0662 5.2247 -2.2829 H 0 0 0 0 0 0 5.0113 6.5275 -1.8221 H 0 0 0 0 0 0 8.1605 9.2344 1.4733 H 0 0 0 0 0 0 4.8323 9.6958 -0.0519 H 0 0 0 0 0 0 4.2050 6.2477 0.3537 H 0 0 0 0 0 0 3.8428 4.3760 -0.8027 H 0 0 0 0 0 0 3.8984 1.9229 -0.4846 H 0 0 0 0 0 0 2.3456 0.8296 1.0942 H 0 0 0 0 0 0 0.6351 4.6911 2.0546 H 0 0 0 0 0 0 0.3274 1.0189 2.3724 H 0 0 0 0 0 0 0.2938 -0.2989 3.9923 H 0 0 0 0 0 0 -1.1716 -1.9090 5.1435 H 0 0 0 0 0 0 -3.8747 1.2862 6.1974 H 0 0 0 0 0 0 -2.4110 2.9062 5.0327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03968580 > 40.6282 > 0.000123057 > 1 > ZINC03968580-1740 $$$$ ZINC03968581 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 0.7352 -4.5558 -4.1556 C 0 0 0 0 0 0 1.5231 -3.3182 -3.7674 C 0 0 0 0 0 0 2.3116 -3.1345 -2.6842 C 0 0 0 0 0 0 2.9503 -1.8286 -2.4337 C 0 0 0 0 0 0 2.2274 -0.6264 -2.6048 C 0 0 0 0 0 0 2.8398 0.6206 -2.3719 C 0 0 0 0 0 0 4.1879 0.6773 -1.9692 C 0 0 0 0 0 0 4.9193 -0.5122 -1.8019 C 0 0 0 0 0 0 4.3046 -1.7578 -2.0341 C 0 0 0 0 0 0 4.7930 1.8769 -1.7408 O 0 0 0 0 0 0 2.5913 -4.0744 -1.7007 N 0 0 0 0 0 0 2.5190 -5.4434 -1.9107 N 0 0 0 0 0 0 3.2375 -6.2792 -1.1546 C 0 0 0 0 0 0 3.9618 -5.8764 -0.2447 O 0 0 0 0 0 0 3.1278 -7.7743 -1.4541 C 0 0 0 0 0 0 4.5044 -8.4188 -1.7016 C 0 0 0 0 0 0 4.4201 -9.9415 -1.9151 C 0 0 0 0 0 0 5.7811 -10.5524 -2.2489 C 0 0 0 0 0 0 6.4450 -10.1206 -3.1909 O 0 0 0 0 0 0 6.2082 -11.5634 -1.4860 N 0 0 0 0 0 0 7.4435 -12.1463 -1.7264 N 0 0 0 0 0 0 8.1751 -12.8156 -0.7539 C 0 0 0 0 0 0 7.6800 -13.4043 0.3584 C 0 0 0 0 0 0 6.2315 -13.5099 0.7987 C 0 0 0 0 0 0 9.6184 -12.8722 -1.0537 C 0 0 0 0 0 0 10.3036 -11.7187 -1.4995 C 0 0 0 0 0 0 11.6830 -11.7676 -1.7789 C 0 0 0 0 0 0 12.3940 -12.9696 -1.6131 C 0 0 0 0 0 0 11.7243 -14.1242 -1.1646 C 0 0 0 0 0 0 10.3447 -14.0725 -0.8846 C 0 0 0 0 0 0 13.7285 -13.0052 -1.8874 O 0 0 0 0 0 0 0.3573 -5.0907 -3.2852 H 0 0 0 0 0 0 -0.1324 -4.2611 -4.7465 H 0 0 0 0 0 0 1.3460 -5.2240 -4.7630 H 0 0 0 0 0 0 1.4308 -2.5026 -4.4712 H 0 0 0 0 0 0 1.1904 -0.6571 -2.9050 H 0 0 0 0 0 0 2.2643 1.5246 -2.5042 H 0 0 0 0 0 0 5.9552 -0.4701 -1.4981 H 0 0 0 0 0 0 4.8865 -2.6605 -1.9146 H 0 0 0 0 0 0 4.2272 2.6211 -1.8735 H 0 0 0 0 0 0 3.1994 -3.8107 -0.9308 H 0 0 0 0 0 0 1.9403 -5.7362 -2.6840 H 0 0 0 0 0 0 2.6430 -8.2465 -0.5994 H 0 0 0 0 0 0 2.4782 -7.9374 -2.3147 H 0 0 0 0 0 0 4.9693 -7.9487 -2.5705 H 0 0 0 0 0 0 5.1668 -8.2110 -0.8589 H 0 0 0 0 0 0 4.0011 -10.4208 -1.0297 H 0 0 0 0 0 0 3.7469 -10.1655 -2.7430 H 0 0 0 0 0 0 5.7050 -11.9211 -0.6876 H 0 0 0 0 0 0 7.9351 -11.7489 -2.5217 H 0 0 0 0 0 0 8.3804 -13.8560 1.0472 H 0 0 0 0 0 0 6.1046 -14.4020 1.4124 H 0 0 0 0 0 0 5.9494 -12.6445 1.3987 H 0 0 0 0 0 0 5.5524 -13.6094 -0.0471 H 0 0 0 0 0 0 9.7769 -10.7828 -1.6188 H 0 0 0 0 0 0 12.1967 -10.8796 -2.1178 H 0 0 0 0 0 0 12.2556 -15.0549 -1.0327 H 0 0 0 0 0 0 9.8405 -14.9670 -0.5494 H 0 0 0 0 0 0 14.1234 -13.8521 -1.7520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC03968581 > -18.0969 > 6.7147e-05 > 1 > ZINC03968581-1741 $$$$ ZINC03968582 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 4.1465 -10.5197 1.5358 C 0 0 0 0 0 0 3.6542 -11.7051 2.3454 C 0 0 0 0 0 0 4.1000 -12.1414 3.5453 C 0 0 0 0 0 0 3.5412 -13.3631 4.1546 C 0 0 0 0 0 0 3.2097 -13.3918 5.5287 C 0 0 0 0 0 0 2.6688 -14.5541 6.1114 C 0 0 0 0 0 0 2.4504 -15.7004 5.3266 C 0 0 0 0 0 0 2.7713 -15.6831 3.9556 C 0 0 0 0 0 0 3.3111 -14.5188 3.3746 C 0 0 0 0 0 0 1.9271 -16.8198 5.9016 O 0 0 0 0 0 0 5.1015 -11.5602 4.3122 N 0 0 0 0 0 0 5.4517 -10.2212 4.2222 N 0 0 0 0 0 0 6.0273 -9.6049 5.2593 C 0 0 0 0 0 0 6.2845 -10.1952 6.3081 O 0 0 0 0 0 0 6.3672 -8.1230 5.1007 C 0 0 0 0 0 0 5.7466 -7.2632 6.2175 C 0 0 0 0 0 0 6.1612 -5.7827 6.1307 C 0 0 0 0 0 0 5.4610 -4.9269 7.1864 C 0 0 0 0 0 0 4.2329 -4.9085 7.2580 O 0 0 0 0 0 0 6.2314 -4.2046 8.0071 N 0 0 0 0 0 0 5.6507 -3.4025 8.9838 N 0 0 0 0 0 0 6.3557 -2.8322 10.0319 C 0 0 0 0 0 0 7.6891 -2.9649 10.2050 C 0 0 0 0 0 0 8.5204 -2.3664 11.3242 C 0 0 0 0 0 0 5.4847 -2.1067 10.9694 C 0 0 0 0 0 0 5.3775 -2.5158 12.3162 C 0 0 0 0 0 0 4.5279 -1.8308 13.2068 C 0 0 0 0 0 0 3.7734 -0.7316 12.7520 C 0 0 0 0 0 0 3.8688 -0.3223 11.4093 C 0 0 0 0 0 0 4.7186 -1.0094 10.5210 C 0 0 0 0 0 0 2.9473 -0.0596 13.6025 O 0 0 0 0 0 0 5.2180 -10.3615 1.6509 H 0 0 0 0 0 0 3.9666 -10.7059 0.4767 H 0 0 0 0 0 0 3.6075 -9.6143 1.8155 H 0 0 0 0 0 0 2.8364 -12.2408 1.8833 H 0 0 0 0 0 0 3.3569 -12.5159 6.1441 H 0 0 0 0 0 0 2.4179 -14.5642 7.1622 H 0 0 0 0 0 0 2.6102 -16.5550 3.3394 H 0 0 0 0 0 0 3.5612 -14.5207 2.3240 H 0 0 0 0 0 0 1.8175 -17.5410 5.3022 H 0 0 0 0 0 0 5.3488 -11.9886 5.1995 H 0 0 0 0 0 0 5.1981 -9.7610 3.3606 H 0 0 0 0 0 0 6.0371 -7.7646 4.1251 H 0 0 0 0 0 0 7.4534 -8.0312 5.1191 H 0 0 0 0 0 0 6.0350 -7.6596 7.1931 H 0 0 0 0 0 0 4.6588 -7.3460 6.1709 H 0 0 0 0 0 0 5.8982 -5.3788 5.1527 H 0 0 0 0 0 0 7.2432 -5.6905 6.2289 H 0 0 0 0 0 0 7.2384 -4.1987 7.9644 H 0 0 0 0 0 0 4.6342 -3.3971 8.9855 H 0 0 0 0 0 0 8.2651 -3.5462 9.5023 H 0 0 0 0 0 0 9.3691 -1.8266 10.9044 H 0 0 0 0 0 0 7.9568 -1.6641 11.9375 H 0 0 0 0 0 0 8.9045 -3.1561 11.9699 H 0 0 0 0 0 0 5.9506 -3.3620 12.6659 H 0 0 0 0 0 0 4.4632 -2.1598 14.2331 H 0 0 0 0 0 0 3.2890 0.5195 11.0598 H 0 0 0 0 0 0 4.7874 -0.6879 9.4920 H 0 0 0 0 0 0 2.9389 -0.4094 14.4795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC03968582 > -18.1396 > 8.52831e-05 > 1 > ZINC03968582-1742 $$$$ ZINC03968739 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.0838 0.4235 4.0412 C 0 0 0 0 0 0 1.6967 0.5298 4.2451 C 0 0 0 0 0 0 1.0729 1.7882 4.1696 C 0 0 0 0 0 0 1.8253 2.9459 3.8908 C 0 0 0 0 0 0 3.2307 2.8485 3.6814 C 0 0 0 0 0 0 3.8426 1.5762 3.7614 C 0 0 0 0 0 0 4.1088 3.9975 3.3765 C 0 0 0 0 0 0 3.6870 5.2091 3.2907 N 0 0 0 0 0 0 4.6016 6.1558 2.9779 N 0 0 0 0 0 0 4.3490 7.4700 2.8983 C 0 0 0 0 0 0 3.2564 7.9757 3.1486 O 0 0 0 0 0 0 5.5055 8.2930 2.4926 C 0 0 0 0 0 0 5.6785 9.6491 2.4482 C 0 0 0 0 0 0 7.0024 9.8751 1.9711 C 0 0 0 0 0 0 7.5497 8.6426 1.7448 C 0 0 0 0 0 0 6.6436 7.6703 2.0661 O 0 0 0 0 0 0 8.8745 8.2385 1.2344 C 0 0 0 0 0 0 9.7599 9.0600 1.0059 O 0 0 0 0 0 0 8.9922 6.9193 1.0384 N 0 0 0 0 0 0 10.0831 6.2706 0.5590 N 0 0 0 0 0 0 10.0084 4.9972 0.3673 C 0 0 0 0 0 0 8.7885 4.1774 0.5387 C 0 0 0 0 0 0 7.6205 4.4988 -0.1926 C 0 0 0 0 0 0 6.4475 3.7330 -0.0490 C 0 0 0 0 0 0 6.4350 2.6275 0.8206 C 0 0 0 0 0 0 7.5924 2.2956 1.5496 C 0 0 0 0 0 0 8.7669 3.0626 1.4155 C 0 0 0 0 0 0 9.8523 2.7069 2.1666 O 0 0 0 0 0 0 1.1517 4.1332 3.8329 O 0 0 0 0 0 0 3.5652 -0.5424 4.1010 H 0 0 0 0 0 0 1.1089 -0.3509 4.4608 H 0 0 0 0 0 0 0.0069 1.8695 4.3274 H 0 0 0 0 0 0 4.9073 1.4715 3.6104 H 0 0 0 0 0 0 5.1675 3.7842 3.2191 H 0 0 0 0 0 0 5.5388 5.8391 2.7847 H 0 0 0 0 0 0 4.9343 10.3814 2.7289 H 0 0 0 0 0 0 7.5014 10.8192 1.8023 H 0 0 0 0 0 0 8.1904 6.3460 1.2488 H 0 0 0 0 0 0 10.9154 4.4743 0.0616 H 0 0 0 0 0 0 7.6256 5.3332 -0.8810 H 0 0 0 0 0 0 5.5626 3.9841 -0.6179 H 0 0 0 0 0 0 5.5406 2.0286 0.9222 H 0 0 0 0 0 0 7.5830 1.4440 2.2151 H 0 0 0 0 0 0 10.5900 3.2960 2.1032 H 0 0 0 0 0 0 1.7358 4.8665 3.6649 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03968739 > 50.4268 > 4.18586e-05 > 1 > ZINC03968739-1743 $$$$ ZINC03968740 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.4473 3.7334 -0.0490 C 0 0 0 0 0 0 6.4347 2.6277 0.8205 C 0 0 0 0 0 0 7.5922 2.2956 1.5493 C 0 0 0 0 0 0 8.7668 3.0625 1.4151 C 0 0 0 0 0 0 8.7883 4.1775 0.5385 C 0 0 0 0 0 0 7.6203 4.4991 -0.1926 C 0 0 0 0 0 0 10.0084 4.9972 0.3671 C 0 0 0 0 0 0 10.0832 6.2706 0.5590 N 0 0 0 0 0 0 8.9923 6.9193 1.0386 N 0 0 0 0 0 0 8.8747 8.2384 1.2348 C 0 0 0 0 0 0 9.7599 9.0600 1.0059 O 0 0 0 0 0 0 7.5498 8.6425 1.7452 C 0 0 0 0 0 0 7.0023 9.8751 1.9709 C 0 0 0 0 0 0 5.6784 9.6490 2.4479 C 0 0 0 0 0 0 5.5055 8.2929 2.4926 C 0 0 0 0 0 0 6.6438 7.6703 2.0666 O 0 0 0 0 0 0 4.3491 7.4700 2.8986 C 0 0 0 0 0 0 3.2564 7.9757 3.1485 O 0 0 0 0 0 0 4.6017 6.1558 2.9781 N 0 0 0 0 0 0 3.6871 5.2090 3.2910 N 0 0 0 0 0 0 4.1089 3.9975 3.3768 C 0 0 0 0 0 0 3.2309 2.8485 3.6816 C 0 0 0 0 0 0 3.8427 1.5762 3.7616 C 0 0 0 0 0 0 3.0839 0.4234 4.0412 C 0 0 0 0 0 0 1.6968 0.5297 4.2451 C 0 0 0 0 0 0 1.0730 1.7881 4.1696 C 0 0 0 0 0 0 1.8254 2.9458 3.8909 C 0 0 0 0 0 0 1.1518 4.1331 3.8330 O 0 0 0 0 0 0 9.8523 2.7066 2.1661 O 0 0 0 0 0 0 5.5624 3.9847 -0.6177 H 0 0 0 0 0 0 5.5404 2.0289 0.9221 H 0 0 0 0 0 0 7.5828 1.4440 2.2148 H 0 0 0 0 0 0 7.6254 5.3336 -0.8809 H 0 0 0 0 0 0 10.9153 4.4743 0.0612 H 0 0 0 0 0 0 8.1905 6.3459 1.2491 H 0 0 0 0 0 0 7.5012 10.8191 1.8018 H 0 0 0 0 0 0 4.9341 10.3813 2.7282 H 0 0 0 0 0 0 5.5389 5.8391 2.7850 H 0 0 0 0 0 0 5.1677 3.7841 3.2193 H 0 0 0 0 0 0 4.9075 1.4714 3.6106 H 0 0 0 0 0 0 3.5653 -0.5424 4.1010 H 0 0 0 0 0 0 1.1090 -0.3510 4.4608 H 0 0 0 0 0 0 0.0070 1.8694 4.3273 H 0 0 0 0 0 0 1.7359 4.8664 3.6650 H 0 0 0 0 0 0 10.5900 3.2957 2.1027 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03968740 > 50.4266 > 9.43162e-05 > 1 > ZINC03968740-1744 $$$$ ZINC03969217 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.5297 -11.3010 -2.8664 C 0 0 0 0 0 0 -6.2269 -10.5021 -2.9296 C 0 0 0 0 0 0 -5.7988 -10.2407 -1.6012 O 0 0 0 0 0 0 -4.6415 -9.5166 -1.4162 C 0 0 0 0 0 0 -4.2562 -9.2598 -0.0868 C 0 0 0 0 0 0 -3.0888 -8.5277 0.2017 C 0 0 0 0 0 0 -2.2822 -8.0290 -0.8480 C 0 0 0 0 0 0 -2.6587 -8.2948 -2.1810 C 0 0 0 0 0 0 -3.8275 -9.0269 -2.4664 C 0 0 0 0 0 0 -1.0792 -7.2991 -0.6433 N 0 0 0 0 0 0 -0.6667 -6.6284 0.4473 C 0 0 0 0 0 0 -1.3034 -6.5349 1.4934 O 0 0 0 0 0 0 0.6903 -5.9367 0.3406 C 0 0 0 0 0 0 0.6594 -4.4858 0.8683 C 0 0 1 0 0 0 0.2333 -4.4383 1.8716 H 0 0 0 0 0 0 2.0384 -3.8667 0.9004 C 0 0 0 0 0 0 2.3171 -2.8270 0.2500 N 0 0 0 0 0 0 1.1665 -2.3504 -0.4730 C 0 0 0 0 0 0 1.0676 -1.3289 -1.2259 N 0 0 0 0 0 0 2.2770 -0.5707 -1.4006 N 0 0 0 0 0 0 2.3732 0.5391 -0.7752 C 0 0 0 0 0 0 1.3733 1.2599 0.0565 C 0 0 0 0 0 0 1.8103 1.9302 1.2208 C 0 0 0 0 0 0 0.8974 2.6363 2.0289 C 0 0 0 0 0 0 -0.4635 2.6861 1.6746 C 0 0 0 0 0 0 -0.9094 2.0353 0.5103 C 0 0 0 0 0 0 0.0053 1.3316 -0.2971 C 0 0 0 0 0 0 -2.2283 2.0946 0.1709 O 0 0 0 0 0 0 -0.2665 -3.3837 -0.2161 S 0 0 0 0 0 0 2.9810 -4.4925 1.6678 O 0 0 0 0 0 0 -8.3039 -10.7422 -2.3402 H 0 0 0 0 0 0 -7.8993 -11.5268 -3.8666 H 0 0 0 0 0 0 -7.3827 -12.2449 -2.3411 H 0 0 0 0 0 0 -6.3955 -9.5674 -3.4667 H 0 0 0 0 0 0 -5.4706 -11.0760 -3.4675 H 0 0 0 0 0 0 -4.8649 -9.6318 0.7241 H 0 0 0 0 0 0 -2.8319 -8.3696 1.2382 H 0 0 0 0 0 0 -2.0585 -7.9334 -3.0028 H 0 0 0 0 0 0 -4.0778 -9.1998 -3.5014 H 0 0 0 0 0 0 -0.4763 -7.2322 -1.4470 H 0 0 0 0 0 0 1.0567 -5.9556 -0.6864 H 0 0 0 0 0 0 1.3901 -6.5303 0.9301 H 0 0 0 0 0 0 3.3363 1.0529 -0.8355 H 0 0 0 0 0 0 2.8525 1.8971 1.5057 H 0 0 0 0 0 0 1.2393 3.1394 2.9216 H 0 0 0 0 0 0 -1.1658 3.2262 2.2932 H 0 0 0 0 0 0 -0.3346 0.8451 -1.1996 H 0 0 0 0 0 0 -2.4406 1.6078 -0.6107 H 0 0 0 0 0 0 3.7466 -3.9486 1.5572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03969217 > 14_S_29_16_13_15 > -12.1383 > 7.56372e-05 > 1 > 14_S_29_16_13_15 > 14_S_29_16_13_15 > ZINC03969217-1745 $$$$ ZINC03969348 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1560 -0.6076 1.6820 C 0 0 0 0 0 0 0.7933 -0.5012 1.3525 C 0 0 0 0 0 0 0.1998 0.7682 1.2309 C 0 0 0 0 0 0 0.9586 1.9369 1.4370 C 0 0 0 0 0 0 2.3396 1.8398 1.7703 C 0 0 0 0 0 0 2.9211 0.5565 1.8880 C 0 0 0 0 0 0 3.2262 3.0012 1.9904 C 0 0 0 0 0 0 2.8160 4.2197 1.9816 N 0 0 0 0 0 0 3.7594 5.1774 2.1445 N 0 0 0 0 0 0 3.5416 6.4981 2.2008 C 0 0 0 0 0 0 2.4245 7.0168 2.1881 O 0 0 0 0 0 0 4.8097 7.3067 2.3223 C 0 0 0 0 0 0 4.7631 8.6504 2.7389 C 0 0 0 0 0 0 5.9598 9.3747 2.8501 C 0 0 0 0 0 0 7.1660 8.7328 2.5305 C 0 0 0 0 0 0 7.1403 7.3902 2.1073 C 0 0 0 0 0 0 5.9790 6.6908 2.0129 N 0 0 0 0 0 0 8.4180 6.6853 1.7179 C 0 0 0 0 0 0 9.5297 7.1837 1.8987 O 0 0 0 0 0 0 8.1983 5.5005 1.1340 N 0 0 0 0 0 0 9.1263 4.6550 0.6201 N 0 0 0 0 0 0 8.7414 3.5945 -0.0095 C 0 0 0 0 0 0 7.3496 3.2289 -0.3783 C 0 0 0 0 0 0 6.4533 4.1963 -0.8959 C 0 0 0 0 0 0 5.1393 3.8448 -1.2582 C 0 0 0 0 0 0 4.7088 2.5127 -1.1287 C 0 0 0 0 0 0 5.5927 1.5348 -0.6374 C 0 0 0 0 0 0 6.9081 1.8839 -0.2662 C 0 0 0 0 0 0 7.7359 0.9037 0.2064 O 0 0 0 0 0 0 0.3174 3.1351 1.2984 O 0 0 0 0 0 0 2.6125 -1.5824 1.7795 H 0 0 0 0 0 0 0.1999 -1.3905 1.1947 H 0 0 0 0 0 0 -0.8478 0.8494 0.9784 H 0 0 0 0 0 0 3.9663 0.4532 2.1421 H 0 0 0 0 0 0 4.2841 2.7912 2.1600 H 0 0 0 0 0 0 4.7298 4.8977 2.1855 H 0 0 0 0 0 0 3.8140 9.1137 2.9724 H 0 0 0 0 0 0 5.9525 10.4063 3.1710 H 0 0 0 0 0 0 8.1070 9.2621 2.5971 H 0 0 0 0 0 0 7.2261 5.2379 1.0539 H 0 0 0 0 0 0 9.5150 2.8808 -0.2956 H 0 0 0 0 0 0 6.7746 5.2182 -1.0405 H 0 0 0 0 0 0 4.4653 4.5952 -1.6483 H 0 0 0 0 0 0 3.7012 2.2408 -1.4117 H 0 0 0 0 0 0 5.2471 0.5149 -0.5516 H 0 0 0 0 0 0 7.3899 0.0277 0.1304 H 0 0 0 0 0 0 0.8889 3.8682 1.5050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03969348 > 32.8708 > 8.13926e-05 > 1 > ZINC03969348-1746 $$$$ ZINC03969349 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.1392 3.8450 -1.2584 C 0 0 0 0 0 0 4.7085 2.5131 -1.1287 C 0 0 0 0 0 0 5.5922 1.5350 -0.6372 C 0 0 0 0 0 0 6.9077 1.8839 -0.2660 C 0 0 0 0 0 0 7.3494 3.2288 -0.3785 C 0 0 0 0 0 0 6.4533 4.1963 -0.8961 C 0 0 0 0 0 0 8.7412 3.5942 -0.0093 C 0 0 0 0 0 0 9.1262 4.6546 0.6203 N 0 0 0 0 0 0 8.1982 5.5003 1.1339 N 0 0 0 0 0 0 8.4180 6.6849 1.7182 C 0 0 0 0 0 0 9.5297 7.1836 1.8986 O 0 0 0 0 0 0 7.1404 7.3903 2.1068 C 0 0 0 0 0 0 7.1661 8.7332 2.5290 C 0 0 0 0 0 0 5.9600 9.3753 2.8482 C 0 0 0 0 0 0 4.7632 8.6511 2.7374 C 0 0 0 0 0 0 4.8098 7.3070 2.3219 C 0 0 0 0 0 0 5.9790 6.6909 2.0130 N 0 0 0 0 0 0 3.5416 6.4984 2.2009 C 0 0 0 0 0 0 2.4245 7.0171 2.1875 O 0 0 0 0 0 0 3.7594 5.1777 2.1446 N 0 0 0 0 0 0 2.8160 4.2200 1.9817 N 0 0 0 0 0 0 3.2261 3.0015 1.9906 C 0 0 0 0 0 0 2.3395 1.8401 1.7705 C 0 0 0 0 0 0 2.9210 0.5567 1.8884 C 0 0 0 0 0 0 2.1560 -0.6073 1.6822 C 0 0 0 0 0 0 0.7934 -0.5009 1.3521 C 0 0 0 0 0 0 0.2000 0.7685 1.2302 C 0 0 0 0 0 0 0.9587 1.9372 1.4366 C 0 0 0 0 0 0 0.3176 3.1354 1.2975 O 0 0 0 0 0 0 7.7352 0.9036 0.2069 O 0 0 0 0 0 0 4.4654 4.5955 -1.6486 H 0 0 0 0 0 0 3.7008 2.2413 -1.4116 H 0 0 0 0 0 0 5.2463 0.5152 -0.5512 H 0 0 0 0 0 0 6.7748 5.2181 -1.0408 H 0 0 0 0 0 0 9.5147 2.8803 -0.2952 H 0 0 0 0 0 0 7.2260 5.2378 1.0536 H 0 0 0 0 0 0 8.1072 9.2625 2.5953 H 0 0 0 0 0 0 5.9526 10.4072 3.1684 H 0 0 0 0 0 0 3.8141 9.1146 2.9706 H 0 0 0 0 0 0 4.7298 4.8980 2.1856 H 0 0 0 0 0 0 4.2840 2.7915 2.1603 H 0 0 0 0 0 0 3.9661 0.4535 2.1429 H 0 0 0 0 0 0 2.6124 -1.5821 1.7799 H 0 0 0 0 0 0 0.2001 -1.3902 1.1941 H 0 0 0 0 0 0 -0.8475 0.8497 0.9773 H 0 0 0 0 0 0 0.8890 3.8685 1.5043 H 0 0 0 0 0 0 7.3890 0.0277 0.1310 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03969349 > 32.8709 > 7.71182e-05 > 1 > ZINC03969349-1747 $$$$ ZINC03969446 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0774 1.3215 -2.4678 C 0 0 0 0 0 0 -4.6934 0.5544 -3.4730 C 0 0 0 0 0 0 -4.0075 0.2856 -4.6722 C 0 0 0 0 0 0 -2.7063 0.7896 -4.8777 C 0 0 0 0 0 0 -2.0866 1.5838 -3.8790 C 0 0 0 0 0 0 -2.7791 1.8272 -2.6689 C 0 0 0 0 0 0 -0.7186 2.1147 -4.0775 C 0 0 0 0 0 0 -0.3231 3.3190 -3.8329 N 0 0 0 0 0 0 -1.2314 4.2743 -3.5069 N 0 0 0 0 0 0 -0.9291 5.5361 -3.1697 C 0 0 0 0 0 0 0.2140 5.9900 -3.1434 O 0 0 0 0 0 0 -2.1147 6.4113 -2.8782 C 0 0 0 0 0 0 -3.2455 5.9076 -2.1935 C 0 0 0 0 0 0 -4.3425 6.7472 -1.9148 C 0 0 0 0 0 0 -4.3195 8.1072 -2.3037 C 0 0 0 0 0 0 -3.1928 8.6064 -2.9910 C 0 0 0 0 0 0 -2.0935 7.7687 -3.2636 C 0 0 0 0 0 0 -5.4827 9.0144 -2.0222 C 0 0 0 0 0 0 -5.8020 9.9038 -2.8094 O 0 0 0 0 0 0 -6.0738 8.8140 -0.8357 N 0 0 0 0 0 0 -7.1399 9.5166 -0.3708 N 0 0 0 0 0 0 -7.6006 9.2666 0.8069 C 0 0 0 0 0 0 -7.0168 8.3160 1.7749 C 0 0 0 0 0 0 -5.6674 8.4609 2.1737 C 0 0 0 0 0 0 -5.0945 7.5725 3.1037 C 0 0 0 0 0 0 -5.8707 6.5345 3.6508 C 0 0 0 0 0 0 -7.2170 6.3873 3.2677 C 0 0 0 0 0 0 -7.7947 7.2701 2.3343 C 0 0 0 0 0 0 -9.1012 7.0681 1.9835 O 0 0 0 0 0 0 -2.0676 0.5045 -6.0526 O 0 0 0 0 0 0 -4.5963 1.5128 -1.5391 H 0 0 0 0 0 0 -5.6890 0.1621 -3.3205 H 0 0 0 0 0 0 -4.4913 -0.3139 -5.4294 H 0 0 0 0 0 0 -2.3048 2.3921 -1.8787 H 0 0 0 0 0 0 0.0176 1.4160 -4.4765 H 0 0 0 0 0 0 -2.1997 4.0023 -3.5692 H 0 0 0 0 0 0 -3.2781 4.8776 -1.8696 H 0 0 0 0 0 0 -5.2031 6.3346 -1.4080 H 0 0 0 0 0 0 -3.1690 9.6415 -3.3044 H 0 0 0 0 0 0 -1.2294 8.1672 -3.7783 H 0 0 0 0 0 0 -5.7066 8.1013 -0.2246 H 0 0 0 0 0 0 -8.5042 9.7915 1.1190 H 0 0 0 0 0 0 -5.0672 9.2670 1.7741 H 0 0 0 0 0 0 -4.0629 7.6930 3.4041 H 0 0 0 0 0 0 -5.4368 5.8532 4.3689 H 0 0 0 0 0 0 -7.8113 5.5902 3.6912 H 0 0 0 0 0 0 -9.4126 7.6269 1.2869 H 0 0 0 0 0 0 -2.5775 -0.0109 -6.6584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03969446 > 56.1471 > 9.61412e-05 > 1 > ZINC03969446-1748 $$$$ ZINC03969447 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.2292 1.4430 7.6717 C 0 0 0 0 0 0 1.9209 1.7422 8.0906 C 0 0 0 0 0 0 1.3608 2.9971 7.7915 C 0 0 0 0 0 0 2.0987 3.9595 7.0748 C 0 0 0 0 0 0 3.4250 3.6662 6.6449 C 0 0 0 0 0 0 3.9730 2.3999 6.9545 C 0 0 0 0 0 0 4.2821 4.6041 5.8875 C 0 0 0 0 0 0 3.8995 5.7809 5.5395 N 0 0 0 0 0 0 4.7735 6.5503 4.8476 N 0 0 0 0 0 0 4.5155 7.8064 4.4536 C 0 0 0 0 0 0 3.4806 8.4086 4.7353 O 0 0 0 0 0 0 5.6268 8.4798 3.7002 C 0 0 0 0 0 0 6.4180 7.7670 2.7692 C 0 0 0 0 0 0 7.4460 8.4197 2.0590 C 0 0 0 0 0 0 7.7014 9.7958 2.2701 C 0 0 0 0 0 0 6.8888 10.5109 3.1759 C 0 0 0 0 0 0 5.8596 9.8594 3.8835 C 0 0 0 0 0 0 8.7826 10.5166 1.5132 C 0 0 0 0 0 0 8.6750 11.7109 1.2387 O 0 0 0 0 0 0 9.8652 9.7777 1.2296 N 0 0 0 0 0 0 10.9712 10.2366 0.5892 N 0 0 0 0 0 0 11.9122 9.4152 0.2638 C 0 0 0 0 0 0 11.8566 7.9381 0.3524 C 0 0 0 0 0 0 10.7313 7.2350 -0.1401 C 0 0 0 0 0 0 10.6735 5.8301 -0.0724 C 0 0 0 0 0 0 11.7488 5.1108 0.4795 C 0 0 0 0 0 0 12.8833 5.7958 0.9535 C 0 0 0 0 0 0 12.9460 7.2033 0.8868 C 0 0 0 0 0 0 14.0657 7.8355 1.3516 O 0 0 0 0 0 0 1.4880 5.1557 6.8232 O 0 0 0 0 0 0 3.6617 0.4795 7.9009 H 0 0 0 0 0 0 1.3449 1.0125 8.6414 H 0 0 0 0 0 0 0.3555 3.2272 8.1141 H 0 0 0 0 0 0 4.9763 2.1480 6.6430 H 0 0 0 0 0 0 5.2835 4.2616 5.6217 H 0 0 0 0 0 0 5.6726 6.1474 4.6384 H 0 0 0 0 0 0 6.2271 6.7218 2.5736 H 0 0 0 0 0 0 8.0199 7.8575 1.3370 H 0 0 0 0 0 0 7.0532 11.5698 3.3248 H 0 0 0 0 0 0 5.2415 10.4231 4.5695 H 0 0 0 0 0 0 9.8978 8.8175 1.5314 H 0 0 0 0 0 0 12.8441 9.8420 -0.1090 H 0 0 0 0 0 0 9.9119 7.7755 -0.5933 H 0 0 0 0 0 0 9.8103 5.3042 -0.4558 H 0 0 0 0 0 0 11.7099 4.0318 0.5280 H 0 0 0 0 0 0 13.7051 5.2276 1.3642 H 0 0 0 0 0 0 14.7346 7.2549 1.6805 H 0 0 0 0 0 0 2.0542 5.7526 6.3431 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03969447 > 51.0165 > 9.14889e-05 > 1 > ZINC03969447-1749 $$$$ ZINC03969448 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.6737 5.8294 -0.0715 C 0 0 0 0 0 0 11.7493 5.1107 0.4809 C 0 0 0 0 0 0 12.8836 5.7963 0.9544 C 0 0 0 0 0 0 12.9460 7.2038 0.8868 C 0 0 0 0 0 0 11.8564 7.9380 0.3518 C 0 0 0 0 0 0 10.7312 7.2343 -0.1401 C 0 0 0 0 0 0 11.9117 9.4150 0.2626 C 0 0 0 0 0 0 10.9705 10.2364 0.5876 N 0 0 0 0 0 0 9.8646 9.7775 1.2283 N 0 0 0 0 0 0 8.7818 10.5163 1.5115 C 0 0 0 0 0 0 8.6744 11.7109 1.2386 O 0 0 0 0 0 0 7.7013 9.7957 2.2695 C 0 0 0 0 0 0 6.8893 10.5110 3.1758 C 0 0 0 0 0 0 5.8605 9.8597 3.8841 C 0 0 0 0 0 0 5.6274 8.4802 3.7011 C 0 0 0 0 0 0 6.4178 7.7671 2.7696 C 0 0 0 0 0 0 7.4454 8.4197 2.0586 C 0 0 0 0 0 0 4.5165 7.8071 4.4554 C 0 0 0 0 0 0 3.4810 8.4085 4.7366 O 0 0 0 0 0 0 4.7741 6.5506 4.8486 N 0 0 0 0 0 0 3.9000 5.7812 5.5404 N 0 0 0 0 0 0 4.2822 4.6040 5.8876 C 0 0 0 0 0 0 3.4250 3.6661 6.6448 C 0 0 0 0 0 0 3.9726 2.3994 6.9536 C 0 0 0 0 0 0 3.2287 1.4425 7.6705 C 0 0 0 0 0 0 1.9206 1.7419 8.0899 C 0 0 0 0 0 0 1.3609 2.9971 7.7914 C 0 0 0 0 0 0 2.0988 3.9597 7.0750 C 0 0 0 0 0 0 1.4884 5.1561 6.8241 O 0 0 0 0 0 0 14.0655 7.8365 1.3513 O 0 0 0 0 0 0 9.8106 5.3031 -0.4546 H 0 0 0 0 0 0 11.7106 4.0317 0.5301 H 0 0 0 0 0 0 13.7054 5.2285 1.3656 H 0 0 0 0 0 0 9.9117 7.7743 -0.5936 H 0 0 0 0 0 0 12.8434 9.8419 -0.1105 H 0 0 0 0 0 0 9.8973 8.8173 1.5301 H 0 0 0 0 0 0 7.0539 11.5699 3.3244 H 0 0 0 0 0 0 5.2430 10.4236 4.5704 H 0 0 0 0 0 0 6.2266 6.7220 2.5741 H 0 0 0 0 0 0 8.0186 7.8573 1.3362 H 0 0 0 0 0 0 5.6730 6.1475 4.6389 H 0 0 0 0 0 0 5.2834 4.2613 5.6212 H 0 0 0 0 0 0 4.9758 2.1474 6.6418 H 0 0 0 0 0 0 3.6609 0.4787 7.8992 H 0 0 0 0 0 0 1.3445 1.0122 8.6404 H 0 0 0 0 0 0 0.3556 3.2274 8.1143 H 0 0 0 0 0 0 2.0547 5.7531 6.3441 H 0 0 0 0 0 0 14.7345 7.2563 1.6807 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03969448 > 51.0167 > 0.00013424 > 1 > ZINC03969448-1750 $$$$ ZINC03969680 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.5649 14.6973 -5.2822 C 0 0 0 0 0 0 -4.8797 13.6477 -4.2253 C 0 0 0 0 0 0 -4.0029 13.3109 -3.4341 O 0 0 0 0 0 0 -6.1363 13.1710 -4.2294 N 0 0 0 0 0 0 -6.7234 12.1919 -3.3828 C 0 0 0 0 0 0 -5.9762 11.2124 -2.6866 C 0 0 0 0 0 0 -6.6272 10.2591 -1.8799 C 0 0 0 0 0 0 -8.0355 10.2684 -1.7503 C 0 0 0 0 0 0 -8.7796 11.2273 -2.4703 C 0 0 0 0 0 0 -8.1301 12.1800 -3.2791 C 0 0 0 0 0 0 -8.7497 9.2580 -0.8966 C 0 0 0 0 0 0 -9.8926 8.8933 -1.1718 O 0 0 0 0 0 0 -8.0862 8.8692 0.2018 N 0 0 0 0 0 0 -8.5618 7.9847 1.1191 N 0 0 0 0 0 0 -7.8511 7.7133 2.1584 C 0 0 0 0 0 0 -6.5553 8.3406 2.4724 C 0 0 0 0 0 0 -6.5427 9.6384 3.0282 C 0 0 0 0 0 0 -5.3238 10.2633 3.3534 C 0 0 0 0 0 0 -4.1083 9.5901 3.1308 C 0 0 0 0 0 0 -4.1120 8.2976 2.5728 C 0 0 0 0 0 0 -5.3285 7.6733 2.2216 C 0 0 0 0 0 0 -5.2952 6.4142 1.6715 O 0 0 0 0 0 0 -5.2837 6.2837 0.3214 C 0 0 0 0 0 0 -5.2890 7.2405 -0.4570 O 0 0 0 0 0 0 -5.2736 4.8606 -0.1277 C 0 0 0 0 0 0 -5.2481 3.7834 0.7902 C 0 0 0 0 0 0 -5.2416 2.4512 0.3293 C 0 0 0 0 0 0 -5.2607 2.1639 -1.0550 C 0 0 0 0 0 0 -5.2870 3.2413 -1.9696 C 0 0 0 0 0 0 -5.2933 4.5740 -1.5113 C 0 0 0 0 0 0 -5.2528 0.7663 -1.5352 N 0 3 0 0 0 0 -5.2642 0.5692 -2.7461 O 0 0 0 0 0 0 -5.2322 -0.1324 -0.6999 O 0 5 0 0 0 0 -5.1796 15.5852 -5.1357 H 0 0 0 0 0 0 -3.5178 14.9956 -5.2194 H 0 0 0 0 0 0 -4.7448 14.3018 -6.2818 H 0 0 0 0 0 0 -6.7605 13.6020 -4.8915 H 0 0 0 0 0 0 -4.9002 11.1649 -2.7679 H 0 0 0 0 0 0 -6.0280 9.5155 -1.3763 H 0 0 0 0 0 0 -9.8587 11.2309 -2.3986 H 0 0 0 0 0 0 -8.7276 12.9041 -3.8133 H 0 0 0 0 0 0 -7.1616 9.2376 0.3652 H 0 0 0 0 0 0 -8.2242 6.9636 2.8567 H 0 0 0 0 0 0 -7.4735 10.1581 3.2102 H 0 0 0 0 0 0 -5.3215 11.2573 3.7787 H 0 0 0 0 0 0 -3.1718 10.0666 3.3847 H 0 0 0 0 0 0 -3.1746 7.7889 2.3991 H 0 0 0 0 0 0 -5.2340 3.9607 1.8562 H 0 0 0 0 0 0 -5.2225 1.6426 1.0463 H 0 0 0 0 0 0 -5.3039 3.0469 -3.0327 H 0 0 0 0 0 0 -5.3165 5.3797 -2.2329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03969680 > 41.3344 > 9.01307e-05 > 1 > ZINC03969680-1751 $$$$ ZINC03969709 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.0968 8.1365 0.5217 C 0 0 0 0 0 0 -4.1590 7.3094 1.3781 C 0 0 0 0 0 0 -3.7718 7.7581 2.6575 C 0 0 0 0 0 0 -2.9113 6.9751 3.4505 C 0 0 0 0 0 0 -2.4399 5.7332 2.9765 C 0 0 0 0 0 0 -2.8275 5.2877 1.6949 C 0 0 0 0 0 0 -3.6807 6.0744 0.8978 C 0 0 0 0 0 0 -1.5300 4.8836 3.8476 C 0 0 0 0 0 0 -0.2302 4.6627 3.1965 N 0 0 0 0 0 0 0.0412 3.4499 2.5530 C 0 0 0 0 0 0 -0.6990 2.2801 2.3790 C 0 0 0 0 0 0 -0.0913 1.2402 1.6410 C 0 0 0 0 0 0 1.2057 1.3822 1.1016 C 0 0 0 0 0 0 1.9491 2.5703 1.2804 C 0 0 0 0 0 0 1.3399 3.5854 2.0151 C 0 0 0 0 0 0 0.8267 5.5117 3.0736 C 0 0 0 0 0 0 0.8917 7.1562 3.7408 S 0 0 0 0 0 0 2.3899 8.0121 3.1502 C 0 0 0 0 0 0 2.7449 7.6347 1.7193 C 0 0 0 0 0 0 3.5714 6.7375 1.5305 O 0 0 0 0 0 0 2.0027 8.1738 0.7475 N 0 0 0 0 0 0 2.0048 7.7319 -0.5329 N 0 0 0 0 0 0 1.1089 8.1680 -1.3534 C 0 0 0 0 0 0 0.0053 9.1085 -1.0471 C 0 0 0 0 0 0 -0.1328 10.2270 -1.8976 C 0 0 0 0 0 0 -1.1547 11.1713 -1.6888 C 0 0 0 0 0 0 -2.0574 11.0066 -0.6254 C 0 0 0 0 0 0 -1.9437 9.8878 0.2223 C 0 0 0 0 0 0 -0.9282 8.9302 0.0131 C 0 0 0 0 0 0 -0.8768 7.8425 0.8442 O 0 0 0 0 0 0 -3.0361 11.9361 -0.4327 O 0 0 0 0 0 0 -6.0088 7.5762 0.3122 H 0 0 0 0 0 0 -5.3804 9.0654 1.0173 H 0 0 0 0 0 0 -4.6256 8.3883 -0.4291 H 0 0 0 0 0 0 -4.1423 8.6973 3.0447 H 0 0 0 0 0 0 -2.6276 7.3285 4.4324 H 0 0 0 0 0 0 -2.4792 4.3389 1.3159 H 0 0 0 0 0 0 -3.9785 5.7209 -0.0799 H 0 0 0 0 0 0 -2.0089 3.9346 4.0855 H 0 0 0 0 0 0 -1.3430 5.3802 4.8014 H 0 0 0 0 0 0 -1.6966 2.1603 2.7788 H 0 0 0 0 0 0 -0.6342 0.3146 1.4829 H 0 0 0 0 0 0 1.6368 0.5624 0.5373 H 0 0 0 0 0 0 2.9411 2.6778 0.8604 H 0 0 0 0 0 0 2.2519 9.0905 3.2326 H 0 0 0 0 0 0 3.2242 7.7502 3.8018 H 0 0 0 0 0 0 1.2404 8.7974 0.9834 H 0 0 0 0 0 0 1.1816 7.8355 -2.3894 H 0 0 0 0 0 0 0.5548 10.3762 -2.7183 H 0 0 0 0 0 0 -1.2436 12.0269 -2.3441 H 0 0 0 0 0 0 -2.6412 9.7643 1.0362 H 0 0 0 0 0 0 -1.7042 7.6386 1.2727 H 0 0 0 0 0 0 -3.5781 11.8102 0.3309 H 0 0 0 0 0 0 1.7842 4.8564 2.3656 N 0 3 0 0 0 0 2.6477 5.3199 2.0690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 54 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03969709 > 10.3867 > 0.00016351 > 1 > ZINC03969709-1752 $$$$ ZINC03969772 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0938 2.0047 -0.2244 C 0 0 0 0 0 0 1.0125 2.8558 -0.0373 C 0 0 0 0 0 0 2.3209 2.3402 -0.1222 C 0 0 0 0 0 0 2.5298 0.9726 -0.4003 C 0 0 0 0 0 0 1.4173 0.1222 -0.5786 C 0 0 0 0 0 0 0.1089 0.6374 -0.4939 C 0 0 0 0 0 0 3.9431 0.4217 -0.4696 C 0 0 0 0 0 0 4.0297 -0.7394 -1.2870 O 0 0 0 0 0 0 5.2552 -1.3523 -1.4271 C 0 0 0 0 0 0 6.4498 -0.9065 -0.8117 C 0 0 0 0 0 0 7.6594 -1.6001 -1.0115 C 0 0 0 0 0 0 7.7063 -2.7509 -1.8313 C 0 0 0 0 0 0 6.5136 -3.1908 -2.4416 C 0 0 0 0 0 0 5.3044 -2.4984 -2.2422 C 0 0 0 0 0 0 8.9315 -3.5411 -2.0560 C 0 0 0 0 0 0 9.9955 -3.6980 -1.2350 C 0 0 0 0 0 0 10.0616 -3.1196 0.0670 C 0 0 0 0 0 0 10.1993 -2.6816 1.1301 N 0 0 0 0 0 0 11.1347 -4.5092 -1.6721 C 0 0 0 0 0 0 11.1824 -5.0763 -2.7637 O 0 0 0 0 0 0 12.1315 -4.5954 -0.7630 N 0 0 0 0 0 0 13.3707 -5.2879 -0.8500 C 0 0 0 0 0 0 14.0268 -5.5823 0.3665 C 0 0 0 0 0 0 15.2678 -6.2498 0.3661 C 0 0 0 0 0 0 15.8602 -6.6206 -0.8544 C 0 0 0 0 0 0 15.2293 -6.3186 -2.0752 C 0 0 0 0 0 0 13.9885 -5.6500 -2.0743 C 0 0 0 0 0 0 17.4460 -7.4524 -0.8372 S 0 0 0 0 0 0 17.3615 -8.6503 0.0070 O 0 0 0 0 0 0 17.9622 -7.5155 -2.2105 O 0 0 0 0 0 0 18.4386 -6.3463 -0.0142 N 0 0 0 0 0 0 -1.0974 2.3997 -0.1595 H 0 0 0 0 0 0 0.8573 3.9043 0.1722 H 0 0 0 0 0 0 3.1647 2.9984 0.0255 H 0 0 0 0 0 0 1.5666 -0.9285 -0.7826 H 0 0 0 0 0 0 -0.7385 -0.0176 -0.6351 H 0 0 0 0 0 0 4.6018 1.1978 -0.8630 H 0 0 0 0 0 0 4.2616 0.1896 0.5478 H 0 0 0 0 0 0 6.4681 -0.0313 -0.1808 H 0 0 0 0 0 0 8.5466 -1.2093 -0.5383 H 0 0 0 0 0 0 6.5153 -4.0716 -3.0676 H 0 0 0 0 0 0 4.4007 -2.8505 -2.7180 H 0 0 0 0 0 0 8.9629 -4.0328 -3.0196 H 0 0 0 0 0 0 11.9633 -4.1542 0.1298 H 0 0 0 0 0 0 13.5835 -5.3074 1.3131 H 0 0 0 0 0 0 15.7729 -6.4855 1.2919 H 0 0 0 0 0 0 15.6984 -6.6000 -3.0070 H 0 0 0 0 0 0 13.5361 -5.4216 -3.0280 H 0 0 0 0 0 0 18.6677 -5.5847 -0.6486 H 0 0 0 0 0 0 19.2829 -6.8370 0.2722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03969772 > 1.64901 > 9.47994e-05 > 1 > ZINC03969772-1753 $$$$ ZINC03969773 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.7794 12.8844 -2.2391 C 0 0 0 0 0 0 2.5399 11.8790 -2.8669 C 0 0 0 0 0 0 2.3947 10.5348 -2.4710 C 0 0 0 0 0 0 1.4928 10.1899 -1.4414 C 0 0 0 0 0 0 0.7272 11.2001 -0.8213 C 0 0 0 0 0 0 0.8722 12.5446 -1.2170 C 0 0 0 0 0 0 1.3150 8.7410 -1.0234 C 0 0 0 0 0 0 2.4842 7.9654 -1.2576 O 0 0 0 0 0 0 2.4640 6.6316 -0.9144 C 0 0 0 0 0 0 3.6549 5.9062 -1.1081 C 0 0 0 0 0 0 3.7282 4.5383 -0.7835 C 0 0 0 0 0 0 2.6082 3.8642 -0.2561 C 0 0 0 0 0 0 1.4095 4.5868 -0.0681 C 0 0 0 0 0 0 1.3354 5.9560 -0.3898 C 0 0 0 0 0 0 2.7351 2.4293 0.0632 C 0 0 0 0 0 0 2.2701 1.7059 1.1093 C 0 0 0 0 0 0 2.4847 0.2969 1.1030 C 0 0 0 0 0 0 2.5987 -0.8544 1.1257 N 0 0 0 0 0 0 1.5808 2.2633 2.2771 C 0 0 0 0 0 0 1.6862 3.4287 2.6542 O 0 0 0 0 0 0 0.8368 1.3558 2.9472 N 0 0 0 0 0 0 0.0330 1.5447 4.1043 C 0 0 0 0 0 0 -0.5498 2.7883 4.4570 C 0 0 0 0 0 0 -1.3570 2.8951 5.6074 C 0 0 0 0 0 0 -1.5931 1.7576 6.4013 C 0 0 0 0 0 0 -1.0302 0.5157 6.0559 C 0 0 0 0 0 0 -0.2242 0.4092 4.9049 C 0 0 0 0 0 0 -2.6039 1.8762 7.8744 S 0 0 0 0 0 0 -2.9598 3.2839 8.0937 O 0 0 0 0 0 0 -3.6251 0.8217 7.8520 O 0 0 0 0 0 0 -1.5102 1.4696 9.1087 N 0 0 0 0 0 0 1.8912 13.9154 -2.5425 H 0 0 0 0 0 0 3.2349 12.1374 -3.6526 H 0 0 0 0 0 0 2.9788 9.7670 -2.9579 H 0 0 0 0 0 0 0.0275 10.9463 -0.0384 H 0 0 0 0 0 0 0.2868 13.3152 -0.7366 H 0 0 0 0 0 0 0.4746 8.3327 -1.5866 H 0 0 0 0 0 0 1.0599 8.7102 0.0373 H 0 0 0 0 0 0 4.5233 6.4097 -1.5069 H 0 0 0 0 0 0 4.6581 4.0107 -0.9380 H 0 0 0 0 0 0 0.5316 4.0980 0.3265 H 0 0 0 0 0 0 0.3984 6.4637 -0.2221 H 0 0 0 0 0 0 3.2588 1.8685 -0.6981 H 0 0 0 0 0 0 0.8903 0.4005 2.6254 H 0 0 0 0 0 0 -0.3974 3.6736 3.8568 H 0 0 0 0 0 0 -1.7987 3.8428 5.8796 H 0 0 0 0 0 0 -1.2268 -0.3451 6.6790 H 0 0 0 0 0 0 0.1994 -0.5523 4.6513 H 0 0 0 0 0 0 -0.8863 2.2587 9.2610 H 0 0 0 0 0 0 -2.0463 1.2718 9.9507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03969773 > 7.32623 > 8.83928e-05 > 1 > ZINC03969773-1754 $$$$ ZINC03969774 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.9628 -1.0495 1.4845 C 0 0 0 0 0 0 -7.6389 -1.2008 1.9400 C 0 0 0 0 0 0 -6.6763 -0.2142 1.6487 C 0 0 0 0 0 0 -7.0312 0.9255 0.8953 C 0 0 0 0 0 0 -8.3611 1.0762 0.4485 C 0 0 0 0 0 0 -9.3241 0.0898 0.7397 C 0 0 0 0 0 0 -6.0046 2.0031 0.5949 C 0 0 0 0 0 0 -4.6791 1.4880 0.5564 O 0 0 0 0 0 0 -3.6435 2.3599 0.3010 C 0 0 0 0 0 0 -3.8035 3.7494 0.0818 C 0 0 0 0 0 0 -2.6806 4.5583 -0.1727 C 0 0 0 0 0 0 -1.3922 3.9941 -0.2137 C 0 0 0 0 0 0 -1.2110 2.6093 0.0042 C 0 0 0 0 0 0 -2.3466 1.8105 0.2578 C 0 0 0 0 0 0 0.1044 1.9438 -0.0545 C 0 0 0 0 0 0 1.1911 2.2907 -0.7819 C 0 0 0 0 0 0 1.1978 3.3931 -1.6868 C 0 0 0 0 0 0 1.2943 4.2761 -2.4298 N 0 0 0 0 0 0 2.4220 1.5044 -0.6663 C 0 0 0 0 0 0 2.5423 0.5432 0.0933 O 0 0 0 0 0 0 3.4282 1.9360 -1.4592 N 0 0 0 0 0 0 4.7454 1.4193 -1.6047 C 0 0 0 0 0 0 5.7148 2.2850 -2.1595 C 0 0 0 0 0 0 7.0391 1.8446 -2.3539 C 0 0 0 0 0 0 7.3972 0.5320 -1.9982 C 0 0 0 0 0 0 6.4402 -0.3487 -1.4614 C 0 0 0 0 0 0 5.1153 0.0920 -1.2682 C 0 0 0 0 0 0 9.0803 -0.0165 -2.2686 S 0 0 0 0 0 0 10.0091 0.9094 -1.6090 O 0 0 0 0 0 0 9.1488 -1.4654 -2.0399 O 0 0 0 0 0 0 9.2800 0.2037 -3.9412 N 0 0 0 0 0 0 -9.7009 -1.8063 1.7080 H 0 0 0 0 0 0 -7.3604 -2.0729 2.5137 H 0 0 0 0 0 0 -5.6625 -0.3343 2.0035 H 0 0 0 0 0 0 -8.6463 1.9489 -0.1207 H 0 0 0 0 0 0 -10.3404 0.2075 0.3924 H 0 0 0 0 0 0 -6.0879 2.7686 1.3679 H 0 0 0 0 0 0 -6.2486 2.4616 -0.3649 H 0 0 0 0 0 0 -4.7742 4.2203 0.1049 H 0 0 0 0 0 0 -2.8078 5.6188 -0.3349 H 0 0 0 0 0 0 -0.5559 4.6526 -0.3912 H 0 0 0 0 0 0 -2.2319 0.7482 0.4189 H 0 0 0 0 0 0 0.1864 1.0809 0.5935 H 0 0 0 0 0 0 3.2491 2.7742 -1.9935 H 0 0 0 0 0 0 5.4569 3.2977 -2.4353 H 0 0 0 0 0 0 7.7884 2.5022 -2.7711 H 0 0 0 0 0 0 6.7244 -1.3579 -1.2003 H 0 0 0 0 0 0 4.4020 -0.6121 -0.8661 H 0 0 0 0 0 0 8.7889 -0.5440 -4.4257 H 0 0 0 0 0 0 10.2763 0.1655 -4.1449 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03969774 > 4.13767 > 7.0212e-05 > 1 > ZINC03969774-1755 $$$$ ZINC03969775 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3646 -2.3835 0.3846 C 0 0 0 0 0 0 -0.8821 -1.1695 0.9108 C 0 0 0 0 0 0 0.4952 -0.8771 0.8601 C 0 0 0 0 0 0 1.3957 -1.7941 0.2776 C 0 0 0 0 0 0 0.9082 -3.0131 -0.2405 C 0 0 0 0 0 0 -0.4689 -3.3059 -0.1900 C 0 0 0 0 0 0 2.8813 -1.4818 0.2453 C 0 0 0 0 0 0 3.5382 -2.1102 -0.8488 O 0 0 0 0 0 0 4.8961 -1.9258 -0.9915 C 0 0 0 0 0 0 5.6929 -1.1424 -0.1213 C 0 0 0 0 0 0 7.0752 -1.0129 -0.3521 C 0 0 0 0 0 0 7.6750 -1.6612 -1.4474 C 0 0 0 0 0 0 6.8983 -2.4515 -2.3225 C 0 0 0 0 0 0 5.5129 -2.5693 -2.0831 C 0 0 0 0 0 0 7.4726 -3.1498 -3.4887 C 0 0 0 0 0 0 8.6301 -3.8379 -3.6318 C 0 0 0 0 0 0 8.9607 -4.3405 -4.9239 C 0 0 0 0 0 0 9.2942 -4.7346 -5.9595 N 0 0 0 0 0 0 9.5695 -4.1375 -2.5468 C 0 0 0 0 0 0 9.2659 -4.1729 -1.3560 O 0 0 0 0 0 0 10.8177 -4.4229 -2.9789 N 0 0 0 0 0 0 11.9720 -4.7429 -2.2137 C 0 0 0 0 0 0 12.9880 -5.4854 -2.8563 C 0 0 0 0 0 0 14.1706 -5.8207 -2.1673 C 0 0 0 0 0 0 14.3459 -5.4008 -0.8364 C 0 0 0 0 0 0 13.3494 -4.6493 -0.1867 C 0 0 0 0 0 0 12.1662 -4.3152 -0.8757 C 0 0 0 0 0 0 15.8495 -5.8477 0.0270 S 0 0 0 0 0 0 17.0106 -5.4890 -0.7968 O 0 0 0 0 0 0 15.7394 -5.4167 1.4264 O 0 0 0 0 0 0 15.7738 -7.5445 0.0500 N 0 0 0 0 0 0 -2.4208 -2.6082 0.4233 H 0 0 0 0 0 0 -1.5686 -0.4630 1.3545 H 0 0 0 0 0 0 0.8585 0.0546 1.2687 H 0 0 0 0 0 0 1.5919 -3.7257 -0.6795 H 0 0 0 0 0 0 -0.8367 -4.2390 -0.5917 H 0 0 0 0 0 0 3.0113 -0.4003 0.1798 H 0 0 0 0 0 0 3.3144 -1.8194 1.1880 H 0 0 0 0 0 0 5.2707 -0.6315 0.7301 H 0 0 0 0 0 0 7.6793 -0.4159 0.3151 H 0 0 0 0 0 0 8.7367 -1.5450 -1.6067 H 0 0 0 0 0 0 4.9020 -3.1685 -2.7423 H 0 0 0 0 0 0 6.8714 -3.0524 -4.3818 H 0 0 0 0 0 0 10.9506 -4.4702 -3.9784 H 0 0 0 0 0 0 12.8689 -5.8131 -3.8793 H 0 0 0 0 0 0 14.9503 -6.3948 -2.6472 H 0 0 0 0 0 0 13.4971 -4.3277 0.8342 H 0 0 0 0 0 0 11.4241 -3.7243 -0.3589 H 0 0 0 0 0 0 16.6949 -7.8965 0.3011 H 0 0 0 0 0 0 15.0835 -7.8281 0.7416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03969775 > 9.78703 > 0.000108039 > 1 > ZINC03969775-1756 $$$$ ZINC03969776 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9411 3.1443 -0.1087 C 0 0 0 0 0 0 2.8348 2.9149 0.9551 C 0 0 0 0 0 0 3.6697 1.7801 0.9421 C 0 0 0 0 0 0 3.6189 0.8714 -0.1361 C 0 0 0 0 0 0 2.7158 1.1026 -1.1971 C 0 0 0 0 0 0 1.8813 2.2373 -1.1843 C 0 0 0 0 0 0 4.5153 -0.3550 -0.1284 C 0 0 0 0 0 0 4.6423 -0.9379 -1.4189 O 0 0 0 0 0 0 5.4149 -2.0712 -1.5695 C 0 0 0 0 0 0 6.1278 -2.6780 -0.5047 C 0 0 0 0 0 0 6.9106 -3.8250 -0.7296 C 0 0 0 0 0 0 6.9889 -4.3794 -2.0181 C 0 0 0 0 0 0 6.2844 -3.7860 -3.0808 C 0 0 0 0 0 0 5.4916 -2.6341 -2.8678 C 0 0 0 0 0 0 4.7580 -1.9749 -3.9678 C 0 0 0 0 0 0 5.1186 -1.8650 -5.2663 C 0 0 0 0 0 0 6.3578 -2.3632 -5.7664 C 0 0 0 0 0 0 7.3328 -2.7513 -6.2564 N 0 0 0 0 0 0 4.2247 -1.1940 -6.2133 C 0 0 0 0 0 0 3.1136 -0.7608 -5.9074 O 0 0 0 0 0 0 4.7197 -1.1052 -7.4680 N 0 0 0 0 0 0 4.1355 -0.5223 -8.6263 C 0 0 0 0 0 0 4.6450 -0.9353 -9.8780 C 0 0 0 0 0 0 4.1332 -0.3913 -11.0728 C 0 0 0 0 0 0 3.1118 0.5740 -11.0187 C 0 0 0 0 0 0 2.6059 1.0097 -9.7802 C 0 0 0 0 0 0 3.1189 0.4660 -8.5853 C 0 0 0 0 0 0 2.4860 1.2682 -12.5462 S 0 0 0 0 0 0 2.0487 0.1840 -13.4340 O 0 0 0 0 0 0 1.6075 2.4008 -12.2271 O 0 0 0 0 0 0 3.8794 1.9398 -13.2487 N 0 0 0 0 0 0 1.3003 4.0143 -0.0996 H 0 0 0 0 0 0 2.8792 3.6093 1.7817 H 0 0 0 0 0 0 4.3512 1.6092 1.7627 H 0 0 0 0 0 0 2.6594 0.4118 -2.0264 H 0 0 0 0 0 0 1.1948 2.4097 -2.0007 H 0 0 0 0 0 0 5.4987 -0.0600 0.2412 H 0 0 0 0 0 0 4.0910 -1.0779 0.5700 H 0 0 0 0 0 0 6.0953 -2.2811 0.4979 H 0 0 0 0 0 0 7.4510 -4.2798 0.0880 H 0 0 0 0 0 0 7.5871 -5.2625 -2.1925 H 0 0 0 0 0 0 6.3484 -4.2484 -4.0539 H 0 0 0 0 0 0 3.8074 -1.5529 -3.6694 H 0 0 0 0 0 0 5.6089 -1.5551 -7.6312 H 0 0 0 0 0 0 5.4277 -1.6783 -9.9369 H 0 0 0 0 0 0 4.5121 -0.7064 -12.0345 H 0 0 0 0 0 0 1.8278 1.7588 -9.7503 H 0 0 0 0 0 0 2.7191 0.8305 -7.6505 H 0 0 0 0 0 0 3.6762 2.1283 -14.2278 H 0 0 0 0 0 0 4.1033 2.8031 -12.7591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03969776 > 3.89333 > 9.37028e-05 > 1 > ZINC03969776-1757 $$$$ ZINC03969876 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0069 -6.9286 -0.8099 C 0 0 0 0 0 0 -0.4281 -6.2232 0.3759 C 0 0 0 0 0 0 -0.6771 -6.3502 1.7219 C 0 0 0 0 0 0 0.1767 -5.4401 2.4314 C 0 0 0 0 0 0 0.3879 -5.0946 3.7882 C 0 0 0 0 0 0 1.3270 -4.1070 4.1517 C 0 0 0 0 0 0 2.0781 -3.4419 3.1637 C 0 0 0 0 0 0 1.8857 -3.7614 1.8073 C 0 0 0 0 0 0 0.9459 -4.7450 1.4532 C 0 0 0 0 0 0 0.5355 -5.2371 0.2284 N 0 0 0 0 0 0 0.8377 -4.8772 -0.6752 H 0 0 0 0 0 0 -1.6658 -7.2296 2.3704 C 0 0 0 0 0 0 -2.9417 -7.0929 2.2501 N 0 0 0 0 0 0 -3.3979 -6.1019 1.4462 N 0 0 0 0 0 0 -4.6237 -5.5546 1.5066 C 0 0 0 0 0 0 -5.4966 -5.9565 2.2744 O 0 0 0 0 0 0 -4.9448 -4.3735 0.5769 C 0 0 0 0 0 0 -3.6881 -3.7435 0.0573 C 0 0 0 0 0 0 -3.1488 -4.0927 -1.1172 N 0 0 0 0 0 0 -1.9567 -3.4336 -1.3684 N 0 0 0 0 0 0 -1.6213 -2.6053 -0.3720 C 0 0 0 0 0 0 -2.7734 -2.5300 0.9513 S 0 0 0 0 0 0 -0.4596 -1.8022 -0.3941 N 0 0 0 0 0 0 0.6685 -1.9994 -1.0917 C 0 0 0 0 0 0 0.9620 -3.0458 -1.6728 O 0 0 0 0 0 0 1.6764 -0.8920 -0.9673 C 0 0 0 0 0 0 1.2701 0.4615 -0.8806 C 0 0 0 0 0 0 2.2297 1.4874 -0.7703 C 0 0 0 0 0 0 3.6015 1.1718 -0.7563 C 0 0 0 0 0 0 4.0150 -0.1693 -0.8628 C 0 0 0 0 0 0 3.0564 -1.1952 -0.9742 C 0 0 0 0 0 0 -1.9204 -7.4667 -0.5570 H 0 0 0 0 0 0 -1.2472 -6.2252 -1.6077 H 0 0 0 0 0 0 -0.2976 -7.6539 -1.2091 H 0 0 0 0 0 0 -0.1834 -5.5956 4.5555 H 0 0 0 0 0 0 1.4747 -3.8621 5.1948 H 0 0 0 0 0 0 2.8029 -2.6909 3.4473 H 0 0 0 0 0 0 2.4640 -3.2619 1.0453 H 0 0 0 0 0 0 -1.2867 -8.0170 3.0224 H 0 0 0 0 0 0 -2.7020 -5.7163 0.8193 H 0 0 0 0 0 0 -5.5262 -3.6290 1.1202 H 0 0 0 0 0 0 -5.5537 -4.7256 -0.2559 H 0 0 0 0 0 0 -0.4639 -0.9950 0.2054 H 0 0 0 0 0 0 0.2242 0.7302 -0.9130 H 0 0 0 0 0 0 1.9151 2.5193 -0.7050 H 0 0 0 0 0 0 4.3374 1.9591 -0.6754 H 0 0 0 0 0 0 5.0682 -0.4118 -0.8655 H 0 0 0 0 0 0 3.3838 -2.2217 -1.0672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03969876 > -2.61998 > 0.000115646 > 1 > ZINC03969876-1758 $$$$ ZINC03969877 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9449 2.3575 -1.7515 C 0 0 0 0 0 0 1.5424 1.0936 -1.5869 C 0 0 0 0 0 0 0.7903 0.0209 -1.0692 C 0 0 0 0 0 0 -0.5609 0.2052 -0.7015 C 0 0 0 0 0 0 -1.1594 1.4745 -0.8871 C 0 0 0 0 0 0 -0.4066 2.5467 -1.4059 C 0 0 0 0 0 0 -1.3495 -0.9516 -0.1595 C 0 0 0 0 0 0 -1.1031 -2.1047 -0.5177 O 0 0 0 0 0 0 -2.2150 -0.6280 0.8118 N 0 0 0 0 0 0 -3.1207 -1.4919 1.4620 C 0 0 0 0 0 0 -3.7483 -2.4861 0.8243 N 0 0 0 0 0 0 -4.5621 -3.2139 1.6756 N 0 0 0 0 0 0 -4.5290 -2.7516 2.9321 C 0 0 0 0 0 0 -3.5389 -1.3106 3.1576 S 0 0 0 0 0 0 -5.2492 -3.4366 4.0497 C 0 0 0 0 0 0 -4.2980 -4.4273 4.7316 C 0 0 0 0 0 0 -4.2687 -4.4783 5.9603 O 0 0 0 0 0 0 -3.5332 -5.2039 3.9444 N 0 0 0 0 0 0 -2.6525 -6.1330 4.3935 N 0 0 0 0 0 0 -1.7847 -6.6224 3.5740 C 0 0 0 0 0 0 -1.5100 -6.1175 2.2164 C 0 0 0 0 0 0 -1.4405 -4.8024 1.8362 C 0 0 0 0 0 0 -1.1640 -4.7620 0.4802 N 0 0 0 0 0 0 -1.1158 -3.8892 -0.0506 H 0 0 0 0 0 0 -1.0053 -6.0375 -0.0290 C 0 0 0 0 0 0 -1.2093 -6.9285 1.0691 C 0 0 0 0 0 0 -1.0931 -8.3156 0.8088 C 0 0 0 0 0 0 -0.7895 -8.7919 -0.4838 C 0 0 0 0 0 0 -0.5977 -7.8894 -1.5479 C 0 0 0 0 0 0 -0.7068 -6.5051 -1.3200 C 0 0 0 0 0 0 1.5212 3.1789 -2.1531 H 0 0 0 0 0 0 2.5767 0.9443 -1.8625 H 0 0 0 0 0 0 1.2540 -0.9494 -0.9533 H 0 0 0 0 0 0 -2.2016 1.6353 -0.6517 H 0 0 0 0 0 0 -0.8674 3.5139 -1.5484 H 0 0 0 0 0 0 -2.1705 0.3197 1.1458 H 0 0 0 0 0 0 -5.5985 -2.6958 4.7690 H 0 0 0 0 0 0 -6.1204 -3.9670 3.6651 H 0 0 0 0 0 0 -3.5697 -5.1018 2.9359 H 0 0 0 0 0 0 -1.1964 -7.4777 3.9080 H 0 0 0 0 0 0 -1.5718 -3.8976 2.4113 H 0 0 0 0 0 0 -1.2451 -9.0196 1.6126 H 0 0 0 0 0 0 -0.7072 -9.8554 -0.6612 H 0 0 0 0 0 0 -0.3683 -8.2591 -2.5377 H 0 0 0 0 0 0 -0.5625 -5.8052 -2.1292 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC03969877 > -0.504559 > 9.27157e-05 > 1 > ZINC03969877-1759 $$$$ ZINC03969899 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.8721 -0.4605 -1.8404 C 0 0 0 0 0 0 0.3326 0.8396 -1.2601 C 0 0 0 0 0 0 -0.3309 0.8046 -0.2281 O 0 0 0 0 0 0 0.6482 1.9572 -1.9374 N 0 0 0 0 0 0 0.3003 3.3085 -1.6615 C 0 0 0 0 0 0 -0.7598 3.6913 -0.8056 C 0 0 0 0 0 0 -1.0532 5.0521 -0.5942 C 0 0 0 0 0 0 -0.2917 6.0565 -1.2355 C 0 0 0 0 0 0 0.7492 5.6733 -2.1060 C 0 0 0 0 0 0 1.0427 4.3130 -2.3165 C 0 0 0 0 0 0 -0.5264 7.4489 -1.0838 N 0 0 0 0 0 0 -1.1587 8.1192 -0.1064 C 0 0 0 0 0 0 -1.7975 7.5798 0.7965 O 0 0 0 0 0 0 -1.1087 9.5727 -0.2605 C 0 0 0 0 0 0 -0.0887 10.2683 -0.8416 C 0 0 0 0 0 0 1.2088 9.7942 -1.3564 C 0 0 0 0 0 0 2.0612 8.9773 -0.5819 C 0 0 0 0 0 0 3.2865 8.5233 -1.1080 C 0 0 0 0 0 0 3.6895 8.8861 -2.4139 C 0 0 0 0 0 0 2.8401 9.7200 -3.1774 C 0 0 0 0 0 0 1.6134 10.1724 -2.6519 C 0 0 0 0 0 0 4.9702 8.4018 -2.9698 N 0 3 0 0 0 0 5.2766 8.7509 -4.1052 O 0 0 0 0 0 0 5.6595 7.6622 -2.2751 O 0 5 0 0 0 0 -2.2542 10.1648 0.2881 N 0 0 0 0 0 0 -2.7795 11.3850 0.0993 C 0 0 0 0 0 0 -2.3468 12.2215 -0.6919 O 0 0 0 0 0 0 -4.0434 11.6457 0.8690 C 0 0 0 0 0 0 -4.2419 11.0993 2.1603 C 0 0 0 0 0 0 -5.4292 11.3647 2.8710 C 0 0 0 0 0 0 -6.4229 12.1848 2.3039 C 0 0 0 0 0 0 -6.2268 12.7459 1.0279 C 0 0 0 0 0 0 -5.0401 12.4809 0.3167 C 0 0 0 0 0 0 0.5423 -1.3086 -1.2393 H 0 0 0 0 0 0 0.5107 -0.6064 -2.8583 H 0 0 0 0 0 0 1.9619 -0.4542 -1.8477 H 0 0 0 0 0 0 1.2530 1.8180 -2.7300 H 0 0 0 0 0 0 -1.3727 2.9587 -0.3024 H 0 0 0 0 0 0 -1.8759 5.2956 0.0610 H 0 0 0 0 0 0 1.3394 6.4208 -2.6158 H 0 0 0 0 0 0 1.8509 4.0504 -2.9832 H 0 0 0 0 0 0 -0.0493 8.0506 -1.7378 H 0 0 0 0 0 0 -0.1736 11.3417 -0.9124 H 0 0 0 0 0 0 1.7781 8.6904 0.4217 H 0 0 0 0 0 0 3.9215 7.8928 -0.5015 H 0 0 0 0 0 0 3.1303 10.0175 -4.1753 H 0 0 0 0 0 0 0.9792 10.8101 -3.2528 H 0 0 0 0 0 0 -2.7879 9.5295 0.8677 H 0 0 0 0 0 0 -3.4859 10.4815 2.6238 H 0 0 0 0 0 0 -5.5760 10.9433 3.8553 H 0 0 0 0 0 0 -7.3323 12.3897 2.8503 H 0 0 0 0 0 0 -6.9847 13.3829 0.5948 H 0 0 0 0 0 0 -4.8929 12.9206 -0.6604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03969899 > 3.68193 > 9.99916e-05 > 1 > ZINC03969899-1760 $$$$ ZINC03969927 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.0357 2.3317 -1.9034 C 0 0 0 0 0 0 -6.7641 3.1496 -1.7595 C 0 0 0 0 0 0 -5.7187 2.7941 -0.8746 C 0 0 0 0 0 0 -4.5972 3.6446 -0.8186 C 0 0 0 0 0 0 -4.5323 4.8004 -1.6256 C 0 0 0 0 0 0 -5.6122 5.0389 -2.5094 C 0 0 0 0 0 0 -6.6974 4.2352 -2.5614 N 0 0 0 0 0 0 -5.6627 6.2311 -3.4491 C 0 0 0 0 0 0 -3.3380 5.7074 -1.5332 C 0 0 0 0 0 0 -2.7775 6.1495 -2.5337 O 0 0 0 0 0 0 -2.9712 5.9879 -0.2755 N 0 0 0 0 0 0 -1.8589 6.6713 0.0986 N 0 0 0 0 0 0 -1.5058 6.6401 1.3403 C 0 0 0 0 0 0 -2.1266 5.7854 2.3721 C 0 0 0 0 0 0 -2.5683 6.3484 3.5878 C 0 0 0 0 0 0 -3.2235 5.5445 4.5434 C 0 0 0 0 0 0 -3.4448 4.1761 4.2887 C 0 0 0 0 0 0 -2.9847 3.6052 3.0864 C 0 0 0 0 0 0 -2.3058 4.4017 2.1483 C 0 0 0 0 0 0 -3.2029 2.2907 2.8012 O 0 0 0 0 0 0 -5.7829 1.5894 0.0190 C 0 0 0 0 0 0 -6.7788 1.3483 0.6991 O 0 0 0 0 0 0 -4.6860 0.8194 -0.0077 N 0 0 0 0 0 0 -4.4948 -0.2859 0.7550 N 0 0 0 0 0 0 -3.3808 -0.9307 0.6666 C 0 0 0 0 0 0 -2.2024 -0.5236 -0.1238 C 0 0 0 0 0 0 -1.6688 0.7838 -0.0454 C 0 0 0 0 0 0 -0.5475 1.1444 -0.8175 C 0 0 0 0 0 0 0.0576 0.1973 -1.6654 C 0 0 0 0 0 0 -0.4563 -1.1127 -1.7333 C 0 0 0 0 0 0 -1.5781 -1.4714 -0.9618 C 0 0 0 0 0 0 0.1238 -2.0420 -2.5444 O 0 0 0 0 0 0 -8.6316 2.3984 -0.9931 H 0 0 0 0 0 0 -8.6466 2.6908 -2.7322 H 0 0 0 0 0 0 -7.8026 1.2834 -2.0889 H 0 0 0 0 0 0 -3.7882 3.4112 -0.1422 H 0 0 0 0 0 0 -4.8986 6.1353 -4.2206 H 0 0 0 0 0 0 -6.6316 6.3058 -3.9438 H 0 0 0 0 0 0 -5.4919 7.1600 -2.9055 H 0 0 0 0 0 0 -3.5220 5.6197 0.4851 H 0 0 0 0 0 0 -0.6919 7.2933 1.6574 H 0 0 0 0 0 0 -2.4288 7.4028 3.7827 H 0 0 0 0 0 0 -3.5720 5.9823 5.4679 H 0 0 0 0 0 0 -3.9645 3.5760 5.0220 H 0 0 0 0 0 0 -1.9404 3.9521 1.2363 H 0 0 0 0 0 0 -3.8079 1.8526 3.3844 H 0 0 0 0 0 0 -3.9296 1.0480 -0.6344 H 0 0 0 0 0 0 -3.3004 -1.8713 1.2129 H 0 0 0 0 0 0 -2.1101 1.5118 0.6197 H 0 0 0 0 0 0 -0.1464 2.1460 -0.7547 H 0 0 0 0 0 0 0.9177 0.4855 -2.2523 H 0 0 0 0 0 0 -1.9648 -2.4787 -1.0271 H 0 0 0 0 0 0 0.8600 -1.7174 -3.0401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03969927 > 3.60387 > 8.05273e-05 > 1 > ZINC03969927-1761 $$$$ ZINC03969985 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.8687 8.0846 0.7510 C 0 0 0 0 0 0 -0.4813 7.2936 -0.4585 C 0 0 0 0 0 0 -0.8520 7.4065 -1.7776 C 0 0 0 0 0 0 -0.1624 6.3991 -2.5328 C 0 0 0 0 0 0 -0.1222 5.9972 -3.8898 C 0 0 0 0 0 0 0.6806 4.9148 -4.3065 C 0 0 0 0 0 0 1.4638 4.2094 -3.3729 C 0 0 0 0 0 0 1.4395 4.5836 -2.0171 C 0 0 0 0 0 0 0.6344 5.6614 -1.6094 C 0 0 0 0 0 0 0.3967 6.2241 -0.3695 N 0 0 0 0 0 0 0.7551 5.8632 0.5127 H 0 0 0 0 0 0 -1.8138 8.3595 -2.3593 C 0 0 0 0 0 0 -3.0777 8.3543 -2.1074 N 0 0 0 0 0 0 -3.5422 7.4382 -1.2234 N 0 0 0 0 0 0 -4.8142 7.0123 -1.1425 C 0 0 0 0 0 0 -5.7183 7.4754 -1.8361 O 0 0 0 0 0 0 -5.1498 5.8958 -0.1410 C 0 0 0 0 0 0 -3.9130 5.1561 0.2701 C 0 0 0 0 0 0 -3.2260 5.4747 1.3741 N 0 0 0 0 0 0 -2.0830 4.7072 1.5254 N 0 0 0 0 0 0 -1.9314 3.8298 0.5262 C 0 0 0 0 0 0 -3.2143 3.8404 -0.6730 S 0 0 0 0 0 0 -0.8559 2.9167 0.4574 N 0 0 0 0 0 0 0.3503 3.0158 1.0350 C 0 0 0 0 0 0 0.8002 4.0394 1.5524 O 0 0 0 0 0 0 1.2293 1.8115 0.8473 C 0 0 0 0 0 0 0.6915 0.5032 0.8471 C 0 0 0 0 0 0 1.5309 -0.6160 0.6764 C 0 0 0 0 0 0 2.9280 -0.4480 0.5127 C 0 0 0 0 0 0 3.4605 0.8554 0.5333 C 0 0 0 0 0 0 2.6239 1.9747 0.7061 C 0 0 0 0 0 0 3.8201 -1.4828 0.3381 O 0 0 0 0 0 0 3.3169 -2.8106 0.3399 C 0 0 0 0 0 0 -1.7393 8.7132 0.5642 H 0 0 0 0 0 0 -1.1067 7.4297 1.5898 H 0 0 0 0 0 0 -0.0522 8.7372 1.0606 H 0 0 0 0 0 0 -0.7193 6.5288 -4.6158 H 0 0 0 0 0 0 0.6993 4.6282 -5.3493 H 0 0 0 0 0 0 2.0849 3.3859 -3.6981 H 0 0 0 0 0 0 2.0447 4.0538 -1.2977 H 0 0 0 0 0 0 -1.4302 9.0852 -3.0770 H 0 0 0 0 0 0 -2.8260 7.0045 -0.6535 H 0 0 0 0 0 0 -5.8556 5.1996 -0.5935 H 0 0 0 0 0 0 -5.6297 6.3305 0.7359 H 0 0 0 0 0 0 -0.9987 2.1032 -0.1160 H 0 0 0 0 0 0 -0.3664 0.3399 0.9925 H 0 0 0 0 0 0 1.0794 -1.5962 0.6818 H 0 0 0 0 0 0 4.5259 0.9956 0.4210 H 0 0 0 0 0 0 3.0590 2.9641 0.7308 H 0 0 0 0 0 0 2.8381 -3.0542 1.2893 H 0 0 0 0 0 0 2.6091 -2.9699 -0.4746 H 0 0 0 0 0 0 4.1426 -3.5080 0.1994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03969985 > -1.96836 > 8.39882e-05 > 1 > ZINC03969985-1762 $$$$ ZINC03970113 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.4533 7.8362 -2.1948 C 0 0 0 0 0 0 -7.4705 6.8802 -2.3758 C 0 0 0 0 0 0 -7.2095 5.5184 -2.1275 C 0 0 0 0 0 0 -5.9344 5.1022 -1.6863 C 0 0 0 0 0 0 -4.9117 6.0677 -1.5226 C 0 0 0 0 0 0 -5.1734 7.4296 -1.7719 C 0 0 0 0 0 0 -5.6733 3.6442 -1.4424 C 0 0 0 0 0 0 -6.2146 2.7786 -2.1294 O 0 0 0 0 0 0 -4.8255 3.3790 -0.4358 N 0 0 0 0 0 0 -4.5018 2.1022 0.0343 C 0 0 0 0 0 0 -3.2143 1.7002 0.1731 C 0 0 0 0 0 0 -1.9861 2.4186 -0.2229 C 0 0 0 0 0 0 -1.9216 3.2436 -1.3708 C 0 0 0 0 0 0 -0.7362 3.9318 -1.6948 C 0 0 0 0 0 0 0.3995 3.8035 -0.8737 C 0 0 0 0 0 0 0.3474 2.9816 0.2677 C 0 0 0 0 0 0 -0.8375 2.2933 0.5906 C 0 0 0 0 0 0 -0.8705 1.5093 1.6947 F 0 0 0 0 0 0 -5.6013 1.2348 0.4603 C 0 0 0 0 0 0 -6.5862 1.6477 1.0683 O 0 0 0 0 0 0 -5.4263 -0.0450 0.0836 N 0 0 0 0 0 0 -6.2535 -1.1751 0.3229 C 0 0 0 0 0 0 -7.2004 -1.2425 1.3762 C 0 0 0 0 0 0 -7.9731 -2.4059 1.5652 C 0 0 0 0 0 0 -7.7965 -3.5072 0.7073 C 0 0 0 0 0 0 -6.8502 -3.4585 -0.3322 C 0 0 0 0 0 0 -6.0791 -2.2943 -0.5216 C 0 0 0 0 0 0 -8.7526 -5.0026 0.9443 S 0 0 0 0 0 0 -9.5810 -4.8522 2.1475 O 0 0 0 0 0 0 -9.3302 -5.4257 -0.3374 O 0 0 0 0 0 0 -7.5595 -6.1454 1.3391 N 0 0 0 0 0 0 -6.6539 8.8804 -2.3873 H 0 0 0 0 0 0 -8.4514 7.1890 -2.7078 H 0 0 0 0 0 0 -7.9926 4.7863 -2.2730 H 0 0 0 0 0 0 -3.9172 5.7762 -1.2176 H 0 0 0 0 0 0 -4.3911 8.1641 -1.6444 H 0 0 0 0 0 0 -4.4196 4.1614 0.0488 H 0 0 0 0 0 0 -3.0200 0.7302 0.6120 H 0 0 0 0 0 0 -2.7707 3.3371 -2.0313 H 0 0 0 0 0 0 -0.6963 4.5530 -2.5789 H 0 0 0 0 0 0 1.3109 4.3291 -1.1210 H 0 0 0 0 0 0 1.2155 2.8754 0.9014 H 0 0 0 0 0 0 -4.6405 -0.1909 -0.5286 H 0 0 0 0 0 0 -7.3500 -0.4153 2.0545 H 0 0 0 0 0 0 -8.6992 -2.4557 2.3637 H 0 0 0 0 0 0 -6.7291 -4.3170 -0.9770 H 0 0 0 0 0 0 -5.3607 -2.2688 -1.3282 H 0 0 0 0 0 0 -7.2646 -5.9839 2.2992 H 0 0 0 0 0 0 -7.9704 -7.0714 1.2435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03970113 > -14.4115 > 9.16783e-05 > 1 > ZINC03970113-1763 $$$$ ZINC03970162 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.4100 -0.3170 -4.4746 C 0 0 0 0 0 0 1.8896 -0.7454 -5.7299 C 0 0 0 0 0 0 1.2035 -0.3962 -6.9189 C 0 0 0 0 0 0 0.0373 0.3855 -6.8215 C 0 0 0 0 0 0 -0.4399 0.8145 -5.5696 C 0 0 0 0 0 0 0.2360 0.4705 -4.3842 C 0 0 0 0 0 0 -0.3055 0.9366 -3.2069 O 0 0 0 0 0 0 0.3153 0.5820 -1.9792 C 0 0 0 0 0 0 -0.5095 1.2421 -0.8631 C 0 0 1 0 0 0 -1.5720 1.0627 -1.0411 H 0 0 0 0 0 0 -0.1360 0.7588 0.5495 C 0 0 0 0 0 0 -0.7571 1.6455 1.5206 N 0 0 0 0 0 0 -0.7280 1.5994 2.8601 C 0 0 0 0 0 0 -0.2403 0.4718 3.5566 C 0 0 0 0 0 0 -0.2380 0.4740 4.9681 C 0 0 0 0 0 0 -1.1773 2.6535 5.0131 C 0 0 0 0 0 0 -1.2014 2.7008 3.6030 C 0 0 0 0 0 0 -0.2635 2.6381 -0.8902 O 0 0 0 0 0 0 1.5929 -0.7694 -8.1860 O 0 0 0 0 0 0 2.7866 -1.5237 -8.3420 C 0 0 0 0 0 0 2.9507 -1.7802 -9.8482 C 0 0 1 0 0 0 2.7846 -0.8500 -10.3960 H 0 0 0 0 0 0 4.3227 -2.3636 -10.2299 C 0 0 0 0 0 0 4.2593 -2.8322 -11.6052 N 0 0 0 0 0 0 5.2154 -3.3885 -12.3627 C 0 0 0 0 0 0 6.5719 -3.3879 -11.9699 C 0 0 0 0 0 0 7.5388 -3.9826 -12.8088 C 0 0 0 0 0 0 5.8715 -4.5693 -14.3933 C 0 0 0 0 0 0 4.8670 -3.9877 -13.5909 C 0 0 0 0 0 0 1.9811 -2.7339 -10.2485 O 0 0 0 0 0 0 1.9640 -0.6061 -3.5952 H 0 0 0 0 0 0 2.7873 -1.3434 -5.7519 H 0 0 0 0 0 0 -0.4988 0.6616 -7.7179 H 0 0 0 0 0 0 -1.3372 1.4143 -5.5199 H 0 0 0 0 0 0 1.3551 0.9120 -1.9426 H 0 0 0 0 0 0 0.2957 -0.5029 -1.8627 H 0 0 0 0 0 0 -0.4658 -0.2710 0.6954 H 0 0 0 0 0 0 0.9469 0.7837 0.6830 H 0 0 0 0 0 0 -0.9355 2.5353 1.0554 H 0 0 0 0 0 0 0.1264 -0.3924 3.0212 H 0 0 0 0 0 0 0.1180 -0.3541 5.5682 H 0 0 0 0 0 0 -1.5256 3.4607 5.6456 H 0 0 0 0 0 0 -1.5854 3.5795 3.1013 H 0 0 0 0 0 0 -0.3631 2.9164 -1.7933 H 0 0 0 0 0 0 3.6333 -0.9443 -7.9700 H 0 0 0 0 0 0 2.7452 -2.4639 -7.7888 H 0 0 0 0 0 0 5.1005 -1.6076 -10.1113 H 0 0 0 0 0 0 4.5712 -3.2021 -9.5769 H 0 0 0 0 0 0 3.2801 -3.0145 -11.8237 H 0 0 0 0 0 0 6.8772 -2.9342 -11.0377 H 0 0 0 0 0 0 8.5954 -4.0180 -12.5746 H 0 0 0 0 0 0 5.6763 -5.0445 -15.3467 H 0 0 0 0 0 0 3.8374 -4.0025 -13.9241 H 0 0 0 0 0 0 1.1482 -2.4423 -9.8962 H 0 0 0 0 0 0 -0.7013 1.5532 5.6410 N 0 3 0 0 0 0 -0.6932 1.5366 6.6658 H 0 0 0 0 0 0 7.1597 -4.5473 -13.9792 N 0 3 0 0 0 0 7.8757 -4.9733 -14.5762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 55 2 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 30 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 57 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03970162 > 9_R_18_8_11_10 > 21_R_30_20_23_22 > 65.8643 > 9.55316e-05 > 1 > 9_R_18_8_11_10 > 21_R_30_20_23_22 > 9_R_18_8_11_10 > 21_R_30_20_23_22 > ZINC03970162-1764 $$$$ ZINC03970163 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -8.3000 3.5047 0.2625 C 0 0 0 0 0 0 -9.5973 4.0571 0.2990 C 0 0 0 0 0 0 -10.7258 3.2281 0.5125 C 0 0 0 0 0 0 -10.5254 1.8466 0.6911 C 0 0 0 0 0 0 -9.2315 1.2957 0.6548 C 0 0 0 0 0 0 -8.1062 2.1127 0.4389 C 0 0 0 0 0 0 -6.8815 1.4833 0.4151 O 0 0 0 0 0 0 -5.7150 2.2613 0.1864 C 0 0 0 0 0 0 -4.5302 1.2828 0.1745 C 0 0 2 0 0 0 -4.6067 0.6079 1.0298 H 0 0 0 0 0 0 -3.1560 1.9757 0.1867 C 0 0 0 0 0 0 -2.1366 0.9853 -0.1217 N 0 0 0 0 0 0 -0.8067 1.1292 -0.2111 C 0 0 0 0 0 0 -0.0320 0.0900 -0.7667 C 0 0 0 0 0 0 1.3686 0.2358 -0.8575 C 0 0 0 0 0 0 1.2526 2.3914 0.1298 C 0 0 0 0 0 0 -0.1511 2.2948 0.2427 C 0 0 0 0 0 0 -4.5885 0.5243 -1.0219 O 0 0 0 0 0 0 -12.0277 3.6744 0.5597 O 0 0 0 0 0 0 -12.2852 5.0587 0.3711 C 0 0 0 0 0 0 -13.8106 5.2342 0.4352 C 0 0 1 0 0 0 -14.2032 4.6937 1.2993 H 0 0 0 0 0 0 -14.2618 6.7042 0.4990 C 0 0 0 0 0 0 -15.6952 6.7581 0.2593 N 0 0 0 0 0 0 -16.5162 7.8176 0.2309 C 0 0 0 0 0 0 -16.1088 9.0886 0.6922 C 0 0 0 0 0 0 -17.0160 10.1689 0.6447 C 0 0 0 0 0 0 -18.6959 8.7782 -0.2928 C 0 0 0 0 0 0 -17.8273 7.6665 -0.2662 C 0 0 0 0 0 0 -14.3734 4.6906 -0.7471 O 0 0 0 0 0 0 -7.4694 4.1728 0.0960 H 0 0 0 0 0 0 -9.6985 5.1219 0.1586 H 0 0 0 0 0 0 -11.3742 1.1993 0.8576 H 0 0 0 0 0 0 -9.1026 0.2321 0.7938 H 0 0 0 0 0 0 -5.5943 2.9810 0.9977 H 0 0 0 0 0 0 -5.7748 2.8118 -0.7544 H 0 0 0 0 0 0 -2.9725 2.4335 1.1600 H 0 0 0 0 0 0 -3.1256 2.7670 -0.5644 H 0 0 0 0 0 0 -2.5904 0.2250 -0.6277 H 0 0 0 0 0 0 -0.5017 -0.8185 -1.1207 H 0 0 0 0 0 0 2.0242 -0.5208 -1.2708 H 0 0 0 0 0 0 1.8225 3.2518 0.4574 H 0 0 0 0 0 0 -0.7114 3.1098 0.6784 H 0 0 0 0 0 0 -5.4806 0.2069 -1.1018 H 0 0 0 0 0 0 -11.8118 5.6282 1.1726 H 0 0 0 0 0 0 -11.8920 5.4166 -0.5823 H 0 0 0 0 0 0 -14.0128 7.1339 1.4705 H 0 0 0 0 0 0 -13.7484 7.2900 -0.2656 H 0 0 0 0 0 0 -15.9529 5.9145 -0.2524 H 0 0 0 0 0 0 -15.1133 9.2412 1.0842 H 0 0 0 0 0 0 -16.7751 11.1693 0.9820 H 0 0 0 0 0 0 -19.7141 8.7344 -0.6591 H 0 0 0 0 0 0 -18.1733 6.7055 -0.6242 H 0 0 0 0 0 0 -13.9885 3.8296 -0.8629 H 0 0 0 0 0 0 1.9570 1.3698 -0.4109 N 0 3 0 0 0 0 2.9757 1.4569 -0.4838 H 0 0 0 0 0 0 -18.2651 9.9791 0.1587 N 0 3 0 0 0 0 -18.9107 10.7747 0.1330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 55 2 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 30 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 57 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03970163 > 9_S_18_8_11_10 > 21_R_30_20_23_22 > 65.8894 > 8.22934e-05 > 1 > 9_S_18_8_11_10 > 21_R_30_20_23_22 > 9_S_18_8_11_10 > 21_R_30_20_23_22 > ZINC03970163-1765 $$$$ ZINC03970164 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -8.3168 3.4842 0.0250 C 0 0 0 0 0 0 -9.6154 4.0347 0.0273 C 0 0 0 0 0 0 -10.7518 3.1953 0.1292 C 0 0 0 0 0 0 -10.5583 1.8048 0.2270 C 0 0 0 0 0 0 -9.2632 1.2556 0.2227 C 0 0 0 0 0 0 -8.1296 2.0836 0.1228 C 0 0 0 0 0 0 -6.9039 1.4557 0.1258 O 0 0 0 0 0 0 -5.7270 2.2494 0.0693 C 0 0 0 0 0 0 -4.5387 1.2753 0.0897 C 0 0 2 0 0 0 -4.6913 0.5314 0.8747 H 0 0 0 0 0 0 -3.1778 1.9648 0.2925 C 0 0 0 0 0 0 -2.1252 1.0036 0.0041 N 0 0 0 0 0 0 -0.7941 1.1500 0.0689 C 0 0 0 0 0 0 0.0410 0.1589 -0.4873 C 0 0 0 0 0 0 1.4425 0.3070 -0.4160 C 0 0 0 0 0 0 1.2104 2.3715 0.7323 C 0 0 0 0 0 0 -0.1968 2.2706 0.6868 C 0 0 0 0 0 0 -4.4757 0.6192 -1.1655 O 0 0 0 0 0 0 -12.0550 3.6400 0.1425 O 0 0 0 0 0 0 -12.3060 5.0314 0.0040 C 0 0 0 0 0 0 -13.8315 5.2100 0.0542 C 0 0 2 0 0 0 -14.3057 4.4741 -0.5989 H 0 0 0 0 0 0 -14.3015 6.6225 -0.3362 C 0 0 0 0 0 0 -15.7035 6.7594 0.0252 N 0 0 0 0 0 0 -16.5317 7.7998 -0.1456 C 0 0 0 0 0 0 -16.1876 8.9000 -0.9614 C 0 0 0 0 0 0 -17.1001 9.9665 -1.1112 C 0 0 0 0 0 0 -18.6628 8.8920 0.3165 C 0 0 0 0 0 0 -17.7863 7.8012 0.4984 C 0 0 0 0 0 0 -14.2641 4.9947 1.3870 O 0 0 0 0 0 0 -7.4801 4.1606 -0.0544 H 0 0 0 0 0 0 -9.7112 5.1065 -0.0491 H 0 0 0 0 0 0 -11.4134 1.1492 0.3052 H 0 0 0 0 0 0 -9.1395 0.1850 0.2984 H 0 0 0 0 0 0 -5.6869 2.9017 0.9432 H 0 0 0 0 0 0 -5.7038 2.8737 -0.8259 H 0 0 0 0 0 0 -3.0935 2.3404 1.3134 H 0 0 0 0 0 0 -3.0812 2.8156 -0.3843 H 0 0 0 0 0 0 -2.5196 0.2886 -0.6066 H 0 0 0 0 0 0 -0.3835 -0.7146 -0.9649 H 0 0 0 0 0 0 2.1424 -0.4141 -0.8198 H 0 0 0 0 0 0 1.7376 3.1990 1.1903 H 0 0 0 0 0 0 -0.8045 3.0479 1.1278 H 0 0 0 0 0 0 -5.3527 0.3071 -1.3559 H 0 0 0 0 0 0 -11.8198 5.6096 0.7920 H 0 0 0 0 0 0 -11.9238 5.3751 -0.9587 H 0 0 0 0 0 0 -13.7188 7.3752 0.1977 H 0 0 0 0 0 0 -14.1569 6.7863 -1.4052 H 0 0 0 0 0 0 -15.8999 6.0804 0.7603 H 0 0 0 0 0 0 -15.2369 8.9319 -1.4742 H 0 0 0 0 0 0 -16.9062 10.8401 -1.7209 H 0 0 0 0 0 0 -19.6401 8.9588 0.7784 H 0 0 0 0 0 0 -18.0834 6.9723 1.1277 H 0 0 0 0 0 0 -13.8629 4.1838 1.6777 H 0 0 0 0 0 0 1.9739 1.3969 0.1850 N 0 3 0 0 0 0 2.9940 1.4863 0.2286 H 0 0 0 0 0 0 -18.2936 9.9268 -0.4738 N 0 3 0 0 0 0 -18.9442 10.7094 -0.5953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 55 2 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 30 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 57 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03970164 > 9_S_18_8_11_10 > 21_S_30_20_23_22 > 65.8643 > 0.000101114 > 1 > 9_S_18_8_11_10 > 21_S_30_20_23_22 > 9_S_18_8_11_10 > 21_S_30_20_23_22 > ZINC03970164-1766 $$$$ ZINC03970165 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.7680 1.3806 0.8546 C 0 0 0 0 0 0 -2.0402 1.1463 0.2973 C 0 0 0 0 0 0 -2.7034 2.1974 -0.3621 C 0 0 0 0 0 0 -0.8920 3.6877 0.0676 C 0 0 0 0 0 0 -0.1881 2.6621 0.7386 C 0 0 0 0 0 0 -0.4117 4.9335 -0.0872 N 0 0 0 0 0 0 0.9147 5.4427 0.2137 C 0 0 0 0 0 0 0.9054 6.9711 0.0476 C 0 0 1 0 0 0 0.3191 7.4253 0.8498 H 0 0 0 0 0 0 2.3092 7.5966 0.0224 C 0 0 0 0 0 0 2.1211 9.0016 0.1007 O 0 0 0 0 0 0 3.2268 9.8231 0.0901 C 0 0 0 0 0 0 4.5646 9.3724 -0.0279 C 0 0 0 0 0 0 5.6329 10.2936 -0.0320 C 0 0 0 0 0 0 5.3845 11.6835 0.0837 C 0 0 0 0 0 0 4.0530 12.1239 0.2016 C 0 0 0 0 0 0 2.9875 11.2053 0.2038 C 0 0 0 0 0 0 6.3600 12.6560 0.0923 O 0 0 0 0 0 0 7.7174 12.2677 -0.0575 C 0 0 0 0 0 0 8.5454 13.5614 0.0018 C 0 0 2 0 0 0 8.0914 14.3140 -0.6470 H 0 0 0 0 0 0 10.0209 13.3667 -0.3835 C 0 0 0 0 0 0 10.7637 14.5533 0.0031 N 0 0 0 0 0 0 12.0398 14.8757 -0.2695 C 0 0 0 0 0 0 12.8517 14.1421 -1.1642 C 0 0 0 0 0 0 14.1831 14.5516 -1.3915 C 0 0 0 0 0 0 14.6799 15.6859 -0.7203 C 0 0 0 0 0 0 13.8352 16.3847 0.1616 C 0 0 0 0 0 0 8.5375 14.0345 1.3373 O 0 0 0 0 0 0 0.2769 7.2370 -1.1940 O 0 0 0 0 0 0 -0.2442 0.5843 1.3656 H 0 0 0 0 0 0 -2.5039 0.1697 0.3755 H 0 0 0 0 0 0 -3.6838 2.0983 -0.8157 H 0 0 0 0 0 0 0.7877 2.8334 1.1692 H 0 0 0 0 0 0 -0.8856 5.5938 -0.6983 H 0 0 0 0 0 0 1.2127 5.1737 1.2278 H 0 0 0 0 0 0 1.6292 4.9888 -0.4749 H 0 0 0 0 0 0 2.8848 7.2584 0.8858 H 0 0 0 0 0 0 2.8489 7.3118 -0.8829 H 0 0 0 0 0 0 4.8010 8.3236 -0.1181 H 0 0 0 0 0 0 6.6352 9.9052 -0.1243 H 0 0 0 0 0 0 3.8432 13.1801 0.2905 H 0 0 0 0 0 0 1.9740 11.5686 0.2952 H 0 0 0 0 0 0 8.0255 11.5691 0.7228 H 0 0 0 0 0 0 7.8517 11.7820 -1.0256 H 0 0 0 0 0 0 10.4406 12.5049 0.1378 H 0 0 0 0 0 0 10.1117 13.1842 -1.4550 H 0 0 0 0 0 0 10.2666 15.0200 0.7574 H 0 0 0 0 0 0 12.4784 13.2715 -1.6833 H 0 0 0 0 0 0 14.8183 14.0030 -2.0735 H 0 0 0 0 0 0 15.6992 16.0178 -0.8808 H 0 0 0 0 0 0 14.1413 17.2666 0.7143 H 0 0 0 0 0 0 7.6355 13.9950 1.6435 H 0 0 0 0 0 0 0.4177 8.1597 -1.3879 H 0 0 0 0 0 0 -2.1099 3.4110 -0.4498 N 0 3 0 0 0 0 -2.6340 4.1429 -0.9359 H 0 0 0 0 0 0 12.5648 15.9567 0.3496 N 0 3 0 0 0 0 11.9897 16.5005 0.9978 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 55 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 57 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03970165 > 8_S_30_10_7_9 > 20_S_29_19_22_21 > 53.0107 > 0.000102661 > 1 > 8_S_30_10_7_9 > 20_S_29_19_22_21 > 8_S_30_10_7_9 > 20_S_29_19_22_21 > ZINC03970165-1767 $$$$ ZINC03970166 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 14.3915 14.3422 0.5181 C 0 0 0 0 0 0 14.7446 15.6194 0.0404 C 0 0 0 0 0 0 13.7332 16.4826 -0.4194 C 0 0 0 0 0 0 12.0518 14.8587 0.0527 C 0 0 0 0 0 0 13.0336 13.9578 0.5241 C 0 0 0 0 0 0 10.7391 14.5713 0.0236 N 0 0 0 0 0 0 10.0783 13.3029 0.2760 C 0 0 0 0 0 0 8.5589 13.5360 0.3055 C 0 0 2 0 0 0 8.2890 14.0946 1.2047 H 0 0 0 0 0 0 7.7352 12.2399 0.2410 C 0 0 0 0 0 0 6.3902 12.6091 0.5061 O 0 0 0 0 0 0 5.4135 11.6384 0.4690 C 0 0 0 0 0 0 4.0944 12.0604 0.7190 C 0 0 0 0 0 0 3.0279 11.1432 0.6976 C 0 0 0 0 0 0 3.2538 9.7809 0.4257 C 0 0 0 0 0 0 4.5797 9.3480 0.1781 C 0 0 0 0 0 0 5.6491 10.2677 0.1995 C 0 0 0 0 0 0 2.1475 8.9602 0.4211 O 0 0 0 0 0 0 2.3175 7.5807 0.1316 C 0 0 0 0 0 0 0.9116 6.9595 0.1511 C 0 0 2 0 0 0 0.3794 7.2916 1.0456 H 0 0 0 0 0 0 0.9157 5.4233 0.0900 C 0 0 0 0 0 0 -0.4312 4.9655 -0.2027 N 0 0 0 0 0 0 -0.9120 3.7104 -0.2108 C 0 0 0 0 0 0 -0.1787 2.5950 0.2540 C 0 0 0 0 0 0 -0.7615 1.3104 0.2078 C 0 0 0 0 0 0 -2.0658 1.1628 -0.3029 C 0 0 0 0 0 0 -2.7576 2.3016 -0.7548 C 0 0 0 0 0 0 0.2122 7.4056 -0.9974 O 0 0 0 0 0 0 8.2499 14.3167 -0.8358 O 0 0 0 0 0 0 15.1560 13.6661 0.8760 H 0 0 0 0 0 0 15.7815 15.9348 0.0275 H 0 0 0 0 0 0 13.9224 17.4804 -0.8007 H 0 0 0 0 0 0 12.7712 12.9768 0.8924 H 0 0 0 0 0 0 10.0897 15.1889 -0.4569 H 0 0 0 0 0 0 10.4140 12.8717 1.2199 H 0 0 0 0 0 0 10.3417 12.6057 -0.5210 H 0 0 0 0 0 0 8.0772 11.5404 1.0058 H 0 0 0 0 0 0 7.8373 11.7594 -0.7340 H 0 0 0 0 0 0 3.8949 13.1013 0.9294 H 0 0 0 0 0 0 2.0240 11.4923 0.8919 H 0 0 0 0 0 0 4.8058 8.3143 -0.0325 H 0 0 0 0 0 0 6.6420 9.8935 0.0042 H 0 0 0 0 0 0 2.9403 7.1222 0.9016 H 0 0 0 0 0 0 2.7995 7.4277 -0.8360 H 0 0 0 0 0 0 1.2702 5.0073 1.0339 H 0 0 0 0 0 0 1.5837 5.0749 -0.6993 H 0 0 0 0 0 0 -0.9336 5.7100 -0.6794 H 0 0 0 0 0 0 0.8218 2.6996 0.6475 H 0 0 0 0 0 0 -0.2155 0.4459 0.5601 H 0 0 0 0 0 0 -2.5322 0.1853 -0.3470 H 0 0 0 0 0 0 -3.7636 2.2720 -1.1597 H 0 0 0 0 0 0 0.3520 8.3464 -1.0631 H 0 0 0 0 0 0 7.3006 14.3209 -0.9241 H 0 0 0 0 0 0 12.4432 16.0726 -0.3954 N 0 3 0 0 0 0 11.7450 16.7377 -0.7372 H 0 0 0 0 0 0 -2.1602 3.5147 -0.6917 N 0 3 0 0 0 0 -2.7056 4.3117 -1.0292 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 55 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 55 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 57 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03970166 > 8_R_30_10_7_9 > 20_S_29_19_22_21 > 53.0379 > 8.20449e-05 > 1 > 8_R_30_10_7_9 > 20_S_29_19_22_21 > 8_R_30_10_7_9 > 20_S_29_19_22_21 > ZINC03970166-1768 $$$$ ZINC03970269 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.1124 2.6972 -0.0183 C 0 0 0 0 0 0 2.0328 2.6284 1.0451 C 0 0 0 0 0 0 3.0189 1.6225 1.0586 C 0 0 0 0 0 0 3.0906 0.6808 0.0100 C 0 0 0 0 0 0 2.1634 0.7532 -1.0528 C 0 0 0 0 0 0 1.1784 1.7599 -1.0667 C 0 0 0 0 0 0 4.1530 -0.4041 0.0473 C 0 0 0 0 0 0 4.3298 -1.0302 -1.2190 O 0 0 0 0 0 0 5.3971 -1.8850 -1.4128 C 0 0 0 0 0 0 6.1818 -2.3558 -0.3327 C 0 0 0 0 0 0 7.2554 -3.2303 -0.5530 C 0 0 0 0 0 0 7.5674 -3.6531 -1.8553 C 0 0 0 0 0 0 8.6545 -4.5322 -2.0431 C 0 0 0 0 0 0 8.9965 -4.9723 -3.3333 C 0 0 0 0 0 0 8.2515 -4.5308 -4.4394 C 0 0 0 0 0 0 7.1651 -3.6544 -4.2560 C 0 0 0 0 0 0 6.7970 -3.2006 -2.9600 C 0 0 0 0 0 0 5.7013 -2.3102 -2.7402 C 0 0 0 0 0 0 4.8668 -1.8742 -3.8960 C 0 0 0 0 0 0 4.5876 -0.6663 -4.2542 N 0 0 0 0 0 0 5.0172 0.3715 -3.5008 N 0 0 0 0 0 0 4.7726 1.6600 -3.7711 C 0 0 0 0 0 0 4.3332 2.0634 -4.8464 O 0 0 0 0 0 0 5.0629 2.6446 -2.6414 C 0 0 0 0 0 0 3.9966 3.7603 -2.5595 C 0 0 0 0 0 0 4.1001 4.6129 -1.3176 C 0 0 0 0 0 0 2.9930 5.5764 -0.9939 C 0 0 0 0 0 0 2.0084 5.7140 -1.7187 O 0 0 0 0 0 0 3.1343 6.2797 0.1493 N 0 0 0 0 0 0 2.4006 6.9245 0.3845 H 0 0 0 0 0 0 4.1753 6.1940 0.9996 C 0 0 0 0 0 0 4.2432 6.8505 2.0302 O 0 0 0 0 0 0 5.1391 5.3220 0.6282 N 0 0 0 0 0 0 5.9526 5.2211 1.2195 H 0 0 0 0 0 0 5.1138 4.5342 -0.5073 N 0 0 0 0 0 0 0.3577 3.4711 -0.0352 H 0 0 0 0 0 0 1.9821 3.3475 1.8502 H 0 0 0 0 0 0 3.7204 1.5758 1.8790 H 0 0 0 0 0 0 2.2027 0.0411 -1.8656 H 0 0 0 0 0 0 0.4754 1.8148 -1.8859 H 0 0 0 0 0 0 5.0885 0.0541 0.3734 H 0 0 0 0 0 0 3.8583 -1.1455 0.7912 H 0 0 0 0 0 0 5.9753 -2.0712 0.6874 H 0 0 0 0 0 0 7.8382 -3.5784 0.2879 H 0 0 0 0 0 0 9.2342 -4.8739 -1.1978 H 0 0 0 0 0 0 9.8306 -5.6448 -3.4743 H 0 0 0 0 0 0 8.5146 -4.8625 -5.4339 H 0 0 0 0 0 0 6.6335 -3.3387 -5.1413 H 0 0 0 0 0 0 4.4800 -2.6716 -4.5309 H 0 0 0 0 0 0 5.3722 0.1114 -2.5921 H 0 0 0 0 0 0 5.0984 2.0939 -1.7004 H 0 0 0 0 0 0 6.0529 3.0733 -2.7995 H 0 0 0 0 0 0 4.0640 4.4008 -3.4397 H 0 0 0 0 0 0 3.0031 3.3119 -2.5972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC03970269 > 16.032 > 9.81595e-05 > 1 > ZINC03970269-1769 $$$$ ZINC03970285 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.0533 -2.7188 -5.6336 C 0 0 0 0 0 0 3.6592 -2.7254 -5.3646 O 0 0 0 0 0 0 3.0212 -1.5136 -5.2146 C 0 0 0 0 0 0 1.6374 -1.5494 -4.9571 C 0 0 0 0 0 0 0.9016 -0.3610 -4.7898 C 0 0 0 0 0 0 1.5451 0.8954 -4.8765 C 0 0 0 0 0 0 2.9316 0.9358 -5.1353 C 0 0 0 0 0 0 3.6651 -0.2549 -5.3030 C 0 0 0 0 0 0 0.7736 2.2068 -4.7039 C 0 0 2 0 0 0 -0.1680 2.2552 -3.4945 C 0 0 0 0 0 0 -1.5495 2.4660 -4.0063 C 0 0 0 0 0 0 -2.7912 2.5359 -3.3327 C 0 0 0 0 0 0 -3.9708 2.7568 -4.0780 C 0 0 0 0 0 0 -3.9190 2.9080 -5.4815 C 0 0 0 0 0 0 -2.6828 2.8368 -6.1554 C 0 0 0 0 0 0 -1.5206 2.6133 -5.3947 C 0 0 0 0 0 0 -0.1493 2.5016 -5.8912 C 0 0 0 0 0 0 0.2330 2.6295 -7.0552 O 0 0 0 0 0 0 0.2951 2.1376 -2.3093 N 0 0 0 0 0 0 -0.5531 2.1745 -1.1417 C 0 0 0 0 0 0 0.3061 2.0278 0.1209 C 0 0 0 0 0 0 -0.5344 2.0524 1.3839 C 0 0 0 0 0 0 -0.8086 3.2792 2.0270 C 0 0 0 0 0 0 -1.5985 3.3030 3.1939 C 0 0 0 0 0 0 -2.1147 2.0998 3.7109 C 0 0 0 0 0 0 -1.8420 0.8714 3.0788 C 0 0 0 0 0 0 -1.0518 0.8492 1.9119 C 0 0 0 0 0 0 -3.1028 2.1431 5.2033 S 0 0 0 0 0 0 -4.2696 3.0089 4.9925 O 0 0 0 0 0 0 -3.2483 0.7740 5.7146 O 0 0 0 0 0 0 -2.0899 2.9497 6.3036 N 0 0 0 0 0 0 5.6134 -2.2514 -4.8227 H 0 0 0 0 0 0 5.4060 -3.7457 -5.7283 H 0 0 0 0 0 0 5.2759 -2.2062 -6.5704 H 0 0 0 0 0 0 1.1362 -2.5037 -4.8875 H 0 0 0 0 0 0 -0.1586 -0.4270 -4.5929 H 0 0 0 0 0 0 3.4436 1.8843 -5.2087 H 0 0 0 0 0 0 4.7229 -0.1745 -5.4994 H 0 0 0 0 0 0 -2.8745 2.4250 -2.2645 H 0 0 0 0 0 0 -4.9231 2.8112 -3.5697 H 0 0 0 0 0 0 -4.8287 3.0770 -6.0405 H 0 0 0 0 0 0 -2.6248 2.9478 -7.2296 H 0 0 0 0 0 0 1.4820 3.0299 -4.6179 H 0 0 0 0 0 0 -1.2764 1.3573 -1.1679 H 0 0 0 0 0 0 -1.0989 3.1185 -1.0893 H 0 0 0 0 0 0 0.8703 1.0946 0.0832 H 0 0 0 0 0 0 1.0461 2.8282 0.1662 H 0 0 0 0 0 0 -0.4168 4.2042 1.6281 H 0 0 0 0 0 0 -1.8180 4.2335 3.6975 H 0 0 0 0 0 0 -2.2419 -0.0444 3.4899 H 0 0 0 0 0 0 -0.8460 -0.0933 1.4240 H 0 0 0 0 0 0 -2.6540 3.2283 7.1032 H 0 0 0 0 0 0 -1.3528 2.3104 6.5916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03970285 > 9_R_17_10_6_43 > 44.0228 > 8.67886e-05 > 1 > 9_R_17_10_6_43 > 9_R_17_10_6_43 > ZINC03970285-1770 $$$$ ZINC03970285 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.6816 -2.9044 -7.0433 C 0 0 0 0 0 0 3.2729 -2.8438 -6.8738 O 0 0 0 0 0 0 2.7324 -1.6970 -6.3352 C 0 0 0 0 0 0 1.3351 -1.6708 -6.1634 C 0 0 0 0 0 0 0.6946 -0.5442 -5.6143 C 0 0 0 0 0 0 1.4500 0.5853 -5.2235 C 0 0 0 0 0 0 2.8497 0.5670 -5.4010 C 0 0 0 0 0 0 3.4876 -0.5622 -5.9500 C 0 0 0 0 0 0 0.7881 1.8149 -4.5961 C 0 0 2 0 0 0 -0.2322 1.5266 -3.4766 C 0 0 0 0 0 0 -1.5233 2.0796 -3.9024 C 0 0 0 0 0 0 -2.7595 2.0375 -3.2297 C 0 0 0 0 0 0 -3.8806 2.6497 -3.8340 C 0 0 0 0 0 0 -3.7591 3.2929 -5.0890 C 0 0 0 0 0 0 -2.5142 3.3313 -5.7552 C 0 0 0 0 0 0 -1.4120 2.7135 -5.1364 C 0 0 0 0 0 0 -0.0324 2.6195 -5.6184 C 0 0 0 0 0 0 0.4294 3.1036 -6.6524 O 0 0 0 0 0 0 -0.0285 0.9398 -2.3610 N 0 0 0 0 0 0 1.2941 0.4397 -2.0431 C 0 0 0 0 0 0 1.3289 -0.0626 -0.5943 C 0 0 0 0 0 0 2.6955 -0.6073 -0.2220 C 0 0 0 0 0 0 3.0653 -1.9110 -0.6191 C 0 0 0 0 0 0 4.3406 -2.4137 -0.2929 C 0 0 0 0 0 0 5.2432 -1.6088 0.4274 C 0 0 0 0 0 0 4.8801 -0.3105 0.8343 C 0 0 0 0 0 0 3.6045 0.1913 0.5062 C 0 0 0 0 0 0 6.8555 -2.2633 0.8489 S 0 0 0 0 0 0 7.5868 -2.5927 -0.3808 O 0 0 0 0 0 0 7.4520 -1.4155 1.8893 O 0 0 0 0 0 0 6.4809 -3.7389 1.6040 N 0 0 0 0 0 0 5.2026 -2.8081 -6.0897 H 0 0 0 0 0 0 4.9513 -3.8706 -7.4694 H 0 0 0 0 0 0 5.0341 -2.1323 -7.7284 H 0 0 0 0 0 0 0.7495 -2.5303 -6.4555 H 0 0 0 0 0 0 -0.3790 -0.5621 -5.4906 H 0 0 0 0 0 0 3.4477 1.4201 -5.1141 H 0 0 0 0 0 0 4.5602 -0.5327 -6.0649 H 0 0 0 0 0 0 -2.8419 1.5455 -2.2705 H 0 0 0 0 0 0 -4.8378 2.6269 -3.3329 H 0 0 0 0 0 0 -4.6242 3.7579 -5.5404 H 0 0 0 0 0 0 -2.4065 3.8192 -6.7141 H 0 0 0 0 0 0 1.5576 2.4760 -4.1995 H 0 0 0 0 0 0 2.0536 1.2138 -2.1726 H 0 0 0 0 0 0 1.5574 -0.3890 -2.7032 H 0 0 0 0 0 0 1.0577 0.7433 0.0890 H 0 0 0 0 0 0 0.5843 -0.8473 -0.4522 H 0 0 0 0 0 0 2.3756 -2.5263 -1.1799 H 0 0 0 0 0 0 4.6388 -3.4079 -0.5933 H 0 0 0 0 0 0 5.5827 0.2932 1.3906 H 0 0 0 0 0 0 3.3297 1.1907 0.8127 H 0 0 0 0 0 0 7.3357 -4.2875 1.6630 H 0 0 0 0 0 0 6.1166 -3.5426 2.5333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03970285 > 9_R_17_10_6_43 > 40.0112 > 0.000114897 > 1 > 9_R_17_10_6_43 > 9_R_17_10_6_43 > ZINC03970285-1771 $$$$ ZINC03970536 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.6447 2.5404 -0.1634 C 0 0 0 0 0 0 -3.7711 3.6541 -0.2226 O 0 0 0 0 0 0 -2.5751 3.5746 0.3743 C 0 0 0 0 0 0 -2.1575 2.5963 0.9973 O 0 0 0 0 0 0 -1.7621 4.8641 0.2068 C 0 0 0 0 0 0 -0.3896 4.7966 0.8636 C 0 0 0 0 0 0 -0.2246 4.8402 2.2060 C 0 0 0 0 0 0 1.1133 4.7805 2.7783 C 0 0 0 0 0 0 1.3564 4.8086 3.9819 O 0 0 0 0 0 0 2.1042 4.6843 1.8740 N 0 0 0 0 0 0 1.9295 4.6474 0.4862 C 0 0 0 0 0 0 0.7234 4.7277 0.0153 N 0 0 0 0 0 0 3.0457 4.6697 2.2276 H 0 0 0 0 0 0 3.0871 4.5614 -0.2985 N 0 0 0 0 0 0 3.9992 3.6610 -0.1232 C 0 0 0 0 0 0 5.1463 3.7461 -0.8717 N 0 0 0 0 0 0 3.9478 2.5640 0.7329 N 0 0 0 0 0 0 4.8610 1.6500 1.1157 C 0 0 0 0 0 0 6.1199 2.0472 1.6175 C 0 0 0 0 0 0 7.0560 1.0801 2.0305 C 0 0 0 0 0 0 6.7373 -0.2924 1.9557 C 0 0 0 0 0 0 5.4825 -0.6884 1.4542 C 0 0 0 0 0 0 4.5448 0.2775 1.0406 C 0 0 0 0 0 0 7.6354 -1.2519 2.3465 O 0 0 0 0 0 0 8.1242 -1.1849 3.6261 C 0 0 0 0 0 0 7.2576 -1.2131 4.7403 C 0 0 0 0 0 0 7.7815 -1.1478 6.0463 C 0 0 0 0 0 0 9.1735 -1.0600 6.2434 C 0 0 0 0 0 0 10.0411 -1.0401 5.1338 C 0 0 0 0 0 0 9.5163 -1.1049 3.8280 C 0 0 0 0 0 0 -4.1884 1.6640 -0.6256 H 0 0 0 0 0 0 -4.8953 2.2975 0.8701 H 0 0 0 0 0 0 -5.5694 2.7639 -0.6952 H 0 0 0 0 0 0 -2.3251 5.6942 0.6327 H 0 0 0 0 0 0 -1.6467 5.0683 -0.8579 H 0 0 0 0 0 0 -1.0777 4.9050 2.8659 H 0 0 0 0 0 0 5.2819 4.4635 -1.5694 H 0 0 0 0 0 0 5.8861 3.0596 -0.8553 H 0 0 0 0 0 0 3.0266 2.2349 0.9867 H 0 0 0 0 0 0 6.3721 3.0957 1.6903 H 0 0 0 0 0 0 8.0178 1.3910 2.4113 H 0 0 0 0 0 0 5.2410 -1.7392 1.3887 H 0 0 0 0 0 0 3.5894 -0.0499 0.6562 H 0 0 0 0 0 0 6.1899 -1.2827 4.5919 H 0 0 0 0 0 0 7.1149 -1.1663 6.8963 H 0 0 0 0 0 0 9.5756 -1.0107 7.2453 H 0 0 0 0 0 0 11.1091 -0.9768 5.2835 H 0 0 0 0 0 0 10.1810 -1.0923 2.9767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 36 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03970536 > -22.8507 > 6.54894e-05 > 1 > ZINC03970536-1772 $$$$ ZINC03970536 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.1125 4.0243 -1.6565 C 0 0 0 0 0 0 -3.0376 4.5589 -0.9052 O 0 0 0 0 0 0 -3.2180 4.8267 0.3970 C 0 0 0 0 0 0 -4.2719 4.6650 1.0159 O 0 0 0 0 0 0 -1.9731 5.3951 1.0796 C 0 0 0 0 0 0 -0.8923 4.3591 1.3423 C 0 0 0 0 0 0 -1.0613 3.3189 2.2716 C 0 0 0 0 0 0 0.0279 2.4626 2.4355 C 0 0 0 0 0 0 -0.0462 1.4210 3.3046 O 0 0 0 0 0 0 1.1697 2.6320 1.7585 N 0 0 0 0 0 0 1.2543 3.6630 0.9071 C 0 0 0 0 0 0 0.2680 4.5231 0.6858 N 0 0 0 0 0 0 -0.8864 1.3735 3.7267 H 0 0 0 0 0 0 2.4206 3.9030 0.1445 N 0 0 0 0 0 0 3.5552 3.2955 0.2977 C 0 0 0 0 0 0 4.6098 3.5999 -0.5355 N 0 0 0 0 0 0 3.8280 2.3236 1.2469 N 0 0 0 0 0 0 4.8637 1.5099 1.5230 C 0 0 0 0 0 0 6.1594 2.0271 1.7414 C 0 0 0 0 0 0 7.2271 1.1596 2.0410 C 0 0 0 0 0 0 7.0057 -0.2308 2.1367 C 0 0 0 0 0 0 5.7129 -0.7459 1.9216 C 0 0 0 0 0 0 4.6439 0.1207 1.6223 C 0 0 0 0 0 0 8.0321 -1.0941 2.4220 O 0 0 0 0 0 0 8.7346 -0.8894 3.5820 C 0 0 0 0 0 0 8.0833 -0.8577 4.8344 C 0 0 0 0 0 0 8.8260 -0.6516 6.0136 C 0 0 0 0 0 0 10.2228 -0.4824 5.9460 C 0 0 0 0 0 0 10.8764 -0.5219 4.6988 C 0 0 0 0 0 0 10.1328 -0.7275 3.5199 C 0 0 0 0 0 0 -4.4361 3.0675 -1.2446 H 0 0 0 0 0 0 -4.9628 4.7077 -1.6591 H 0 0 0 0 0 0 -3.8007 3.8634 -2.6883 H 0 0 0 0 0 0 -2.2631 5.8515 2.0251 H 0 0 0 0 0 0 -1.5657 6.1905 0.4556 H 0 0 0 0 0 0 -1.9888 3.2020 2.8119 H 0 0 0 0 0 0 4.5261 4.2755 -1.2796 H 0 0 0 0 0 0 5.4908 3.1112 -0.5207 H 0 0 0 0 0 0 2.9609 2.0565 1.7277 H 0 0 0 0 0 0 6.3375 3.0918 1.6909 H 0 0 0 0 0 0 8.2161 1.5609 2.2069 H 0 0 0 0 0 0 5.5421 -1.8101 1.9898 H 0 0 0 0 0 0 3.6570 -0.2904 1.4624 H 0 0 0 0 0 0 7.0124 -0.9890 4.8890 H 0 0 0 0 0 0 8.3232 -0.6246 6.9694 H 0 0 0 0 0 0 10.7927 -0.3252 6.8506 H 0 0 0 0 0 0 11.9480 -0.3962 4.6456 H 0 0 0 0 0 0 10.6334 -0.7605 2.5634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 36 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03970536 > -89.1559 > 8.19706e-05 > 1 > ZINC03970536-1773 $$$$ ZINC03970536 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.2286 5.0628 -1.1756 C 0 0 0 0 0 0 -4.0486 5.5003 -0.5240 O 0 0 0 0 0 0 -3.1503 4.5903 -0.1281 C 0 0 0 0 0 0 -3.2579 3.3739 -0.2842 O 0 0 0 0 0 0 -1.9393 5.2395 0.5551 C 0 0 0 0 0 0 -0.9020 4.2335 1.0439 C 0 0 0 0 0 0 -1.1063 3.3834 2.0676 C 0 0 0 0 0 0 -0.0313 2.4809 2.4778 C 0 0 0 0 0 0 -0.1882 1.6827 3.3991 O 0 0 0 0 0 0 1.1825 2.5682 1.7815 N 0 0 0 0 0 0 1.3523 3.4203 0.8029 C 0 0 0 0 0 0 0.3313 4.2696 0.4151 N 0 0 0 0 0 0 0.4994 4.9039 -0.3489 H 0 0 0 0 0 0 2.5135 3.5981 0.0365 N 0 0 0 0 0 0 3.6315 2.9727 0.2299 C 0 0 0 0 0 0 4.6766 3.2277 -0.6228 N 0 0 0 0 0 0 3.9082 2.0411 1.2206 N 0 0 0 0 0 0 4.9756 1.2816 1.5316 C 0 0 0 0 0 0 6.2372 1.8672 1.7736 C 0 0 0 0 0 0 7.3399 1.0600 2.1128 C 0 0 0 0 0 0 7.1871 -0.3385 2.2233 C 0 0 0 0 0 0 5.9283 -0.9222 1.9822 C 0 0 0 0 0 0 4.8245 -0.1158 1.6435 C 0 0 0 0 0 0 8.2484 -1.1441 2.5467 O 0 0 0 0 0 0 8.9081 -0.8892 3.7218 C 0 0 0 0 0 0 8.2236 -0.8825 4.9567 C 0 0 0 0 0 0 8.9226 -0.6240 6.1522 C 0 0 0 0 0 0 10.3090 -0.3771 6.1183 C 0 0 0 0 0 0 10.9961 -0.3912 4.8887 C 0 0 0 0 0 0 10.2962 -0.6493 3.6935 C 0 0 0 0 0 0 -4.9890 4.5274 -2.0953 H 0 0 0 0 0 0 -5.8069 4.4011 -0.5293 H 0 0 0 0 0 0 -5.8520 5.9192 -1.4321 H 0 0 0 0 0 0 -2.2921 5.8243 1.4047 H 0 0 0 0 0 0 -1.4846 5.9402 -0.1447 H 0 0 0 0 0 0 -2.0557 3.3521 2.5829 H 0 0 0 0 0 0 4.5993 3.8631 -1.4014 H 0 0 0 0 0 0 5.5574 2.7377 -0.5849 H 0 0 0 0 0 0 3.0893 1.7666 1.7557 H 0 0 0 0 0 0 6.3596 2.9389 1.7066 H 0 0 0 0 0 0 8.3025 1.5142 2.2958 H 0 0 0 0 0 0 5.8111 -1.9929 2.0594 H 0 0 0 0 0 0 3.8659 -0.5796 1.4603 H 0 0 0 0 0 0 7.1608 -1.0735 4.9852 H 0 0 0 0 0 0 8.3943 -0.6165 7.0944 H 0 0 0 0 0 0 10.8454 -0.1796 7.0354 H 0 0 0 0 0 0 12.0600 -0.2058 4.8613 H 0 0 0 0 0 0 10.8224 -0.6628 2.7504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 36 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03970536 > -20.2838 > 0.000116546 > 1 > ZINC03970536-1774 $$$$ ZINC03970604 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.0887 2.5147 3.4617 C 0 0 0 0 0 0 -0.8461 1.6614 3.6563 C 0 0 0 0 0 0 -0.4109 1.3641 4.9655 C 0 0 0 0 0 0 0.7367 0.5761 5.1730 C 0 0 0 0 0 0 1.4557 0.0808 4.0699 C 0 0 0 0 0 0 1.0272 0.3736 2.7612 C 0 0 0 0 0 0 -0.1235 1.1637 2.5453 C 0 0 0 0 0 0 -0.5417 1.4495 1.2991 N 0 0 0 0 0 0 0.0258 1.0582 0.0210 C 0 0 0 0 0 0 -0.7853 1.6139 -1.1510 C 0 0 0 0 0 0 -1.7848 2.3008 -0.9291 O 0 0 0 0 0 0 -0.3475 1.3117 -2.3807 N 0 0 0 0 0 0 -0.9607 1.7316 -3.5253 N 0 0 0 0 0 0 -0.5209 1.4281 -4.7013 C 0 0 0 0 0 0 0.6619 0.6154 -4.9810 C 0 0 0 0 0 0 1.1016 0.3119 -6.1570 N 0 0 0 0 0 0 0.4884 0.7318 -7.3016 N 0 0 0 0 0 0 0.9263 0.4296 -8.5313 C 0 0 0 0 0 0 1.9257 -0.2572 -8.7532 O 0 0 0 0 0 0 0.1151 0.9854 -9.7032 C 0 0 0 0 0 0 0.6826 0.5941 -10.9814 N 0 0 0 0 0 0 0.2644 0.8798 -12.2276 C 0 0 0 0 0 0 -0.8863 1.6700 -12.4435 C 0 0 0 0 0 0 -1.3148 1.9627 -13.7522 C 0 0 0 0 0 0 -0.5958 1.4675 -14.8553 C 0 0 0 0 0 0 0.5518 0.6795 -14.6478 C 0 0 0 0 0 0 0.9870 0.3821 -13.3386 C 0 0 0 0 0 0 2.2296 -0.4712 -13.1440 C 0 0 0 0 0 0 -2.8459 1.9603 2.9066 H 0 0 0 0 0 0 -2.5227 2.8140 4.4156 H 0 0 0 0 0 0 -1.8435 3.4196 2.9048 H 0 0 0 0 0 0 -0.9560 1.7396 5.8190 H 0 0 0 0 0 0 1.0645 0.3521 6.1780 H 0 0 0 0 0 0 2.3366 -0.5241 4.2261 H 0 0 0 0 0 0 1.5932 -0.0162 1.9295 H 0 0 0 0 0 0 -1.3731 2.0205 1.1776 H 0 0 0 0 0 0 0.0509 -0.0303 -0.0459 H 0 0 0 0 0 0 1.0507 1.4251 -0.0476 H 0 0 0 0 0 0 0.4786 0.7441 -2.4797 H 0 0 0 0 0 0 -1.0748 1.8076 -5.5591 H 0 0 0 0 0 0 1.2157 0.2359 -4.1232 H 0 0 0 0 0 0 -0.3377 1.2994 -7.2026 H 0 0 0 0 0 0 -0.9097 0.6184 -9.6347 H 0 0 0 0 0 0 0.0900 2.0738 -9.6364 H 0 0 0 0 0 0 1.5140 0.0231 -10.8599 H 0 0 0 0 0 0 -1.4523 2.0598 -11.6117 H 0 0 0 0 0 0 -2.1957 2.5676 -13.9083 H 0 0 0 0 0 0 -0.9236 1.6914 -15.8602 H 0 0 0 0 0 0 1.0969 0.3040 -15.5013 H 0 0 0 0 0 0 1.9844 -1.3761 -12.5871 H 0 0 0 0 0 0 2.6635 -0.7705 -14.0980 H 0 0 0 0 0 0 2.9868 0.0833 -12.5889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970604 > 4.80676 > 7.32673e-05 > 1 > ZINC03970604-1775 $$$$ ZINC03970605 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 9.2409 -0.8595 -0.0761 C 0 0 0 0 0 0 9.5680 0.6249 -0.0735 C 0 0 0 0 0 0 10.9185 1.0342 -0.0830 C 0 0 0 0 0 0 11.2482 2.4025 -0.0808 C 0 0 0 0 0 0 10.2267 3.3696 -0.0692 C 0 0 0 0 0 0 8.8773 2.9683 -0.0598 C 0 0 0 0 0 0 8.5389 1.5970 -0.0618 C 0 0 0 0 0 0 7.2528 1.2025 -0.0529 N 0 0 0 0 0 0 6.0401 2.0010 -0.0404 C 0 0 0 0 0 0 4.7867 1.1237 -0.0335 C 0 0 0 0 0 0 4.9025 -0.1036 -0.0384 O 0 0 0 0 0 0 3.6077 1.7607 -0.0222 N 0 0 0 0 0 0 2.4084 1.1254 -0.0150 N 0 0 0 0 0 0 1.3478 1.8484 -0.0046 C 0 0 0 0 0 0 0.0528 1.1921 0.0034 C 0 0 0 0 0 0 -1.0934 1.7900 0.0140 N 0 0 0 0 0 0 -1.2139 3.1494 0.0190 N 0 0 0 0 0 0 -2.3902 3.7911 0.0299 C 0 0 0 0 0 0 -3.4835 3.2220 0.0364 O 0 0 0 0 0 0 -2.3350 5.3200 0.0341 C 0 0 0 0 0 0 -3.6643 5.9038 0.0455 N 0 0 0 0 0 0 -4.0333 7.1973 0.0519 C 0 0 0 0 0 0 -3.0671 8.2276 0.0479 C 0 0 0 0 0 0 -3.4649 9.5780 0.0547 C 0 0 0 0 0 0 -4.8323 9.9086 0.0656 C 0 0 0 0 0 0 -5.8006 8.8873 0.0697 C 0 0 0 0 0 0 -5.4089 7.5315 0.0629 C 0 0 0 0 0 0 -6.4760 6.4492 0.0675 C 0 0 0 0 0 0 8.6525 -1.1163 -0.9575 H 0 0 0 0 0 0 10.1444 -1.4689 -0.0855 H 0 0 0 0 0 0 8.6668 -1.1226 0.8128 H 0 0 0 0 0 0 11.7102 0.2993 -0.0919 H 0 0 0 0 0 0 12.2844 2.7090 -0.0881 H 0 0 0 0 0 0 10.4769 4.4201 -0.0676 H 0 0 0 0 0 0 8.1094 3.7262 -0.0509 H 0 0 0 0 0 0 7.0431 0.2083 -0.0546 H 0 0 0 0 0 0 6.0214 2.6443 -0.9210 H 0 0 0 0 0 0 6.0354 2.6381 0.8448 H 0 0 0 0 0 0 3.5919 2.7682 -0.0189 H 0 0 0 0 0 0 1.3919 2.9374 -0.0015 H 0 0 0 0 0 0 0.0711 0.1011 -0.0001 H 0 0 0 0 0 0 -0.3643 3.6876 0.0142 H 0 0 0 0 0 0 -1.7851 5.6556 0.9142 H 0 0 0 0 0 0 -1.7980 5.6609 -0.8520 H 0 0 0 0 0 0 -4.3842 5.1865 0.0487 H 0 0 0 0 0 0 -2.0135 7.9958 0.0396 H 0 0 0 0 0 0 -2.7199 10.3598 0.0516 H 0 0 0 0 0 0 -5.1392 10.9447 0.0708 H 0 0 0 0 0 0 -6.8480 9.1514 0.0780 H 0 0 0 0 0 0 -6.3713 5.8174 0.9501 H 0 0 0 0 0 0 -7.4792 6.8753 0.0760 H 0 0 0 0 0 0 -6.3842 5.8225 -0.8202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03970605 > 0.0168443 > 8.51092e-05 > 1 > ZINC03970605-1776 $$$$ ZINC03971701 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.4356 -0.4651 0.0240 C 0 0 0 0 0 0 -2.6800 0.9250 0.0350 C 0 0 0 0 0 0 -1.6048 1.8399 0.0299 C 0 0 0 0 0 0 -0.2734 1.3777 0.0138 C 0 0 0 0 0 0 -0.0506 -0.0308 0.0029 C 0 0 0 0 0 0 -1.1128 -0.9521 0.0078 C 0 0 0 0 0 0 1.3276 -0.1504 -0.0116 N 0 0 0 0 0 0 1.8754 -0.9928 -0.0223 H 0 0 0 0 0 0 1.8320 1.0989 -0.0089 C 0 0 0 0 0 0 0.9207 2.0740 0.0062 N 0 0 0 0 0 0 3.2559 1.3098 -0.0219 C 0 0 0 0 0 0 3.7901 2.4800 -0.0208 N 0 0 0 0 0 0 5.1470 2.5549 -0.0338 N 0 0 0 0 0 0 5.8359 3.7061 -0.0345 C 0 0 0 0 0 0 5.3058 4.8157 -0.0233 O 0 0 0 0 0 0 7.3617 3.5702 -0.0503 C 0 0 0 0 0 0 8.1005 4.9216 -0.0500 C 0 0 0 0 0 0 9.6286 4.7581 -0.0660 C 0 0 0 0 0 0 10.3674 6.1095 -0.0657 C 0 0 0 0 0 0 11.8932 5.9736 -0.0815 C 0 0 0 0 0 0 12.4233 4.8639 -0.0933 O 0 0 0 0 0 0 12.5821 7.1247 -0.0816 N 0 0 0 0 0 0 13.9390 7.1996 -0.0946 N 0 0 0 0 0 0 14.4733 8.3698 -0.0931 C 0 0 0 0 0 0 15.8972 8.5807 -0.1059 C 0 0 0 0 0 0 16.4015 9.8300 -0.1042 N 0 0 0 0 0 0 15.8537 10.6725 -0.0944 H 0 0 0 0 0 0 17.7798 9.7105 -0.1184 C 0 0 0 0 0 0 18.8420 10.6318 -0.1240 C 0 0 0 0 0 0 20.1647 10.1448 -0.1396 C 0 0 0 0 0 0 20.4092 8.7546 -0.1493 C 0 0 0 0 0 0 19.3339 7.8397 -0.1436 C 0 0 0 0 0 0 18.0025 8.3019 -0.1281 C 0 0 0 0 0 0 16.8084 7.6056 -0.1200 N 0 0 0 0 0 0 -3.2681 -1.1564 0.0281 H 0 0 0 0 0 0 -3.6970 1.2931 0.0474 H 0 0 0 0 0 0 -1.7839 2.9040 0.0383 H 0 0 0 0 0 0 -0.9266 -2.0150 -0.0006 H 0 0 0 0 0 0 3.8936 0.4251 -0.0331 H 0 0 0 0 0 0 5.6464 1.6802 -0.0435 H 0 0 0 0 0 0 7.6643 2.9881 0.8206 H 0 0 0 0 0 0 7.6470 2.9980 -0.9335 H 0 0 0 0 0 0 7.7863 5.5062 -0.9164 H 0 0 0 0 0 0 7.8035 5.4964 0.8290 H 0 0 0 0 0 0 9.9429 4.1734 0.8004 H 0 0 0 0 0 0 9.9256 4.1833 -0.9450 H 0 0 0 0 0 0 10.0648 6.6916 -0.9365 H 0 0 0 0 0 0 10.0821 6.6816 0.8175 H 0 0 0 0 0 0 12.0828 7.9995 -0.0715 H 0 0 0 0 0 0 13.8356 9.2545 -0.0816 H 0 0 0 0 0 0 18.6557 11.6947 -0.1166 H 0 0 0 0 0 0 20.9972 10.8360 -0.1441 H 0 0 0 0 0 0 21.4261 8.3865 -0.1613 H 0 0 0 0 0 0 19.5131 6.7756 -0.1510 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 M END > ZINC03971701 > 23.9882 > 9.04832e-05 > 1 > ZINC03971701-1777 $$$$ ZINC03971701 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.4473 -0.1961 0.0259 C 0 0 0 0 0 0 -2.5433 1.2116 0.0351 C 0 0 0 0 0 0 -1.3922 2.0291 0.0284 C 0 0 0 0 0 0 -0.1642 1.3754 0.0123 C 0 0 0 0 0 0 -0.0667 -0.0369 0.0030 C 0 0 0 0 0 0 -1.1960 -0.8506 0.0095 C 0 0 0 0 0 0 1.2940 -0.3496 -0.0124 N 0 0 0 0 0 0 1.7032 -1.2753 -0.0220 H 0 0 0 0 0 0 2.0008 0.8130 -0.0127 C 0 0 0 0 0 0 3.4635 0.9441 -0.0265 C 0 0 0 0 0 0 3.9828 2.1179 -0.0249 N 0 0 0 0 0 0 5.3351 2.2496 -0.0376 N 0 0 0 0 0 0 5.9434 3.4464 -0.0368 C 0 0 0 0 0 0 5.3146 4.5038 -0.0245 O 0 0 0 0 0 0 7.4758 3.4407 -0.0519 C 0 0 0 0 0 0 8.0957 4.8525 -0.0500 C 0 0 0 0 0 0 9.6335 4.8271 -0.0651 C 0 0 0 0 0 0 10.2534 6.2389 -0.0632 C 0 0 0 0 0 0 11.7857 6.2333 -0.0782 C 0 0 0 0 0 0 12.4145 5.1758 -0.0900 O 0 0 0 0 0 0 12.3941 7.4301 -0.0777 N 0 0 0 0 0 0 13.7463 7.5618 -0.0901 N 0 0 0 0 0 0 14.2656 8.7355 -0.0890 C 0 0 0 0 0 0 15.7284 8.8666 -0.1025 C 0 0 0 0 0 0 16.4351 10.0292 -0.1036 N 0 0 0 0 0 0 16.0260 10.9549 -0.0949 H 0 0 0 0 0 0 17.7958 9.7165 -0.1184 C 0 0 0 0 0 0 18.9251 10.5302 -0.1252 C 0 0 0 0 0 0 20.1764 9.8757 -0.1407 C 0 0 0 0 0 0 20.2725 8.4681 -0.1487 C 0 0 0 0 0 0 19.1214 7.6505 -0.1416 C 0 0 0 0 0 0 17.8934 8.3042 -0.1264 C 0 0 0 0 0 0 -3.3580 -0.7845 0.0315 H 0 0 0 0 0 0 -3.5247 1.6721 0.0476 H 0 0 0 0 0 0 -1.4853 3.1073 0.0356 H 0 0 0 0 0 0 -1.1471 -1.9315 0.0027 H 0 0 0 0 0 0 4.0856 0.0474 -0.0379 H 0 0 0 0 0 0 5.8914 1.4066 -0.0480 H 0 0 0 0 0 0 7.8279 2.8860 0.8184 H 0 0 0 0 0 0 7.8106 2.8960 -0.9353 H 0 0 0 0 0 0 7.7323 5.4088 -0.9160 H 0 0 0 0 0 0 7.7493 5.3989 0.8291 H 0 0 0 0 0 0 9.9969 4.2708 0.8008 H 0 0 0 0 0 0 9.9799 4.2807 -0.9443 H 0 0 0 0 0 0 9.9013 6.7936 -0.9335 H 0 0 0 0 0 0 9.9185 6.7836 0.8201 H 0 0 0 0 0 0 11.8378 8.2730 -0.0677 H 0 0 0 0 0 0 13.6435 9.6322 -0.0782 H 0 0 0 0 0 0 18.8762 11.6111 -0.1193 H 0 0 0 0 0 0 21.0871 10.4641 -0.1466 H 0 0 0 0 0 0 21.2539 8.0075 -0.1605 H 0 0 0 0 0 0 19.2145 6.5723 -0.1479 H 0 0 0 0 0 0 1.1396 1.8644 0.0021 N 0 3 0 0 0 0 1.4539 2.8298 0.0046 H 0 0 0 0 0 0 16.5896 7.8152 -0.1162 N 0 3 0 0 0 0 16.2753 6.8498 -0.1181 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 53 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 53 2 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 55 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 55 1 0 0 0 53 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 53 1 55 1 M END > ZINC03971701 > 75.736 > 0.000177559 > 1 > ZINC03971701-1778 $$$$ ZINC03971701 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.5017 -0.0908 0.0271 C 0 0 0 0 0 0 -2.5766 1.3182 0.0360 C 0 0 0 0 0 0 -1.4134 2.1183 0.0290 C 0 0 0 0 0 0 -0.1954 1.4462 0.0129 C 0 0 0 0 0 0 -0.1189 0.0325 0.0040 C 0 0 0 0 0 0 -1.2603 -0.7641 0.0108 C 0 0 0 0 0 0 1.2369 -0.3006 -0.0115 N 0 0 0 0 0 0 1.6349 -1.2311 -0.0209 H 0 0 0 0 0 0 1.9603 0.8514 -0.0121 C 0 0 0 0 0 0 3.4235 0.9625 -0.0261 C 0 0 0 0 0 0 3.9535 2.1307 -0.0245 N 0 0 0 0 0 0 5.3056 2.2474 -0.0373 N 0 0 0 0 0 0 5.9278 3.4362 -0.0364 C 0 0 0 0 0 0 5.3124 4.5016 -0.0240 O 0 0 0 0 0 0 7.4578 3.4017 -0.0519 C 0 0 0 0 0 0 8.1123 4.7959 -0.0505 C 0 0 0 0 0 0 9.6464 4.7083 -0.0664 C 0 0 0 0 0 0 10.3361 6.0864 -0.0655 C 0 0 0 0 0 0 11.8658 5.9914 -0.0813 C 0 0 0 0 0 0 12.4189 4.8929 -0.0934 O 0 0 0 0 0 0 12.5320 7.1560 -0.0810 N 0 0 0 0 0 0 13.8877 7.2494 -0.0939 N 0 0 0 0 0 0 14.4124 8.4242 -0.0923 C 0 0 0 0 0 0 15.8354 8.6423 -0.1050 C 0 0 0 0 0 0 16.3358 9.8931 -0.1032 N 0 0 0 0 0 0 15.7882 10.7356 -0.0933 H 0 0 0 0 0 0 17.7146 9.7773 -0.1174 C 0 0 0 0 0 0 18.7740 10.7016 -0.1228 C 0 0 0 0 0 0 20.0981 10.2183 -0.1384 C 0 0 0 0 0 0 20.3466 8.8289 -0.1483 C 0 0 0 0 0 0 19.2741 7.9108 -0.1427 C 0 0 0 0 0 0 17.9415 8.3694 -0.1272 C 0 0 0 0 0 0 16.7491 7.6697 -0.1193 N 0 0 0 0 0 0 -3.4209 -0.6655 0.0330 H 0 0 0 0 0 0 -3.5505 1.7941 0.0485 H 0 0 0 0 0 0 -1.4886 3.1980 0.0360 H 0 0 0 0 0 0 -1.2265 -1.8454 0.0042 H 0 0 0 0 0 0 4.0358 0.0591 -0.0375 H 0 0 0 0 0 0 5.8553 1.4000 -0.0478 H 0 0 0 0 0 0 7.7991 2.8397 0.8181 H 0 0 0 0 0 0 7.7816 2.8497 -0.9349 H 0 0 0 0 0 0 7.7688 5.3631 -0.9174 H 0 0 0 0 0 0 7.7863 5.3531 0.8295 H 0 0 0 0 0 0 9.9868 4.1368 0.7991 H 0 0 0 0 0 0 9.9693 4.1468 -0.9451 H 0 0 0 0 0 0 10.0169 6.6589 -0.9367 H 0 0 0 0 0 0 10.0344 6.6489 0.8185 H 0 0 0 0 0 0 12.0218 8.0244 -0.0708 H 0 0 0 0 0 0 13.7689 9.3045 -0.0808 H 0 0 0 0 0 0 18.5860 11.7643 -0.1152 H 0 0 0 0 0 0 20.9289 10.9118 -0.1428 H 0 0 0 0 0 0 21.3649 8.4643 -0.1603 H 0 0 0 0 0 0 19.4577 6.8475 -0.1503 H 0 0 0 0 0 0 1.1152 1.9155 0.0025 N 0 3 0 0 0 0 1.4468 2.8755 0.0048 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 54 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 54 2 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03971701 > 40.6404 > 0.00015511 > 1 > ZINC03971701-1779 $$$$ ZINC03971909 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.5608 7.9453 -1.0849 C 0 0 0 0 0 0 -6.1415 7.4192 -0.8685 C 0 0 0 0 0 0 -6.2277 6.0834 -0.3882 O 0 0 0 0 0 0 -5.0664 5.4453 -0.0149 C 0 0 0 0 0 0 -3.7695 5.9637 -0.2255 C 0 0 0 0 0 0 -2.6216 5.2684 0.2217 C 0 0 0 0 0 0 -2.7740 3.9925 0.8252 C 0 0 0 0 0 0 -4.0716 3.4511 1.0158 C 0 0 0 0 0 0 -5.2010 4.1961 0.6126 C 0 0 0 0 0 0 -4.2636 2.1369 1.6646 C 0 0 0 0 0 0 -4.9690 1.1614 1.2033 N 0 0 0 0 0 0 -5.5467 1.2611 -0.0235 N 0 0 0 0 0 0 -6.3386 0.3304 -0.5751 C 0 0 0 0 0 0 -6.5677 -0.7657 -0.0662 O 0 0 0 0 0 0 -6.8769 0.6873 -1.9315 C 0 0 0 0 0 0 -7.2312 2.0206 -2.2522 C 0 0 0 0 0 0 -7.7426 2.3341 -3.5271 C 0 0 0 0 0 0 -7.9138 1.3191 -4.4875 C 0 0 0 0 0 0 -7.5815 -0.0116 -4.1707 C 0 0 0 0 0 0 -7.0703 -0.3259 -2.8962 C 0 0 0 0 0 0 -1.6630 3.2866 1.2136 O 0 0 0 0 0 0 -1.2714 5.8495 0.0172 C 0 0 0 0 0 0 -0.9292 7.0832 0.1876 N 0 0 0 0 0 0 -1.8041 7.9599 0.7441 N 0 0 0 0 0 0 -1.6663 9.2929 0.7483 C 0 0 0 0 0 0 -0.7103 9.8907 0.2573 O 0 0 0 0 0 0 -2.8489 10.0359 1.3025 C 0 0 0 0 0 0 -3.5982 9.5187 2.3870 C 0 0 0 0 0 0 -4.7093 10.2268 2.8864 C 0 0 0 0 0 0 -5.0743 11.4605 2.3149 C 0 0 0 0 0 0 -4.3229 11.9913 1.2495 C 0 0 0 0 0 0 -3.2121 11.2837 0.7496 C 0 0 0 0 0 0 -7.5443 8.9708 -1.4545 H 0 0 0 0 0 0 -8.0979 7.3355 -1.8116 H 0 0 0 0 0 0 -8.1275 7.9347 -0.1536 H 0 0 0 0 0 0 -5.6226 8.0552 -0.1487 H 0 0 0 0 0 0 -5.5922 7.4499 -1.8107 H 0 0 0 0 0 0 -3.6351 6.9021 -0.7424 H 0 0 0 0 0 0 -6.1954 3.8094 0.7898 H 0 0 0 0 0 0 -3.7532 1.9813 2.6159 H 0 0 0 0 0 0 -5.3641 2.1047 -0.5436 H 0 0 0 0 0 0 -7.1301 2.8126 -1.5245 H 0 0 0 0 0 0 -8.0121 3.3528 -3.7668 H 0 0 0 0 0 0 -8.3094 1.5587 -5.4641 H 0 0 0 0 0 0 -7.7224 -0.7939 -4.9028 H 0 0 0 0 0 0 -6.8237 -1.3511 -2.6548 H 0 0 0 0 0 0 -1.8232 2.3881 1.4647 H 0 0 0 0 0 0 -0.4915 5.1580 -0.3047 H 0 0 0 0 0 0 -2.6481 7.5629 1.1233 H 0 0 0 0 0 0 -3.3218 8.5850 2.8551 H 0 0 0 0 0 0 -5.2773 9.8292 3.7154 H 0 0 0 0 0 0 -5.9232 12.0063 2.7014 H 0 0 0 0 0 0 -4.5937 12.9443 0.8178 H 0 0 0 0 0 0 -2.6340 11.6983 -0.0653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03971909 > 52.5024 > 6.07781e-05 > 1 > ZINC03971909-1780 $$$$ ZINC03971910 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.4144 -1.7207 3.3260 C 0 0 0 0 0 0 6.2489 -1.0944 2.5589 C 0 0 0 0 0 0 6.4364 0.3133 2.5370 O 0 0 0 0 0 0 5.5083 1.0953 1.8860 C 0 0 0 0 0 0 4.3565 0.5979 1.2353 C 0 0 0 0 0 0 3.4447 1.4666 0.5958 C 0 0 0 0 0 0 3.7027 2.8692 0.5977 C 0 0 0 0 0 0 4.8681 3.3749 1.2307 C 0 0 0 0 0 0 5.7429 2.4795 1.8836 C 0 0 0 0 0 0 5.1460 4.8314 1.2524 C 0 0 0 0 0 0 6.2858 5.4032 1.0500 N 0 0 0 0 0 0 7.3518 4.6727 0.6327 N 0 0 0 0 0 0 8.5971 5.1470 0.4860 C 0 0 0 0 0 0 8.9415 6.2883 0.7903 O 0 0 0 0 0 0 9.6002 4.1380 0.0029 C 0 0 0 0 0 0 9.2448 3.1473 -0.9440 C 0 0 0 0 0 0 10.2015 2.2145 -1.3915 C 0 0 0 0 0 0 11.5214 2.2694 -0.9048 C 0 0 0 0 0 0 11.8876 3.2625 0.0232 C 0 0 0 0 0 0 10.9316 4.1957 0.4703 C 0 0 0 0 0 0 2.8453 3.7482 -0.0121 O 0 0 0 0 0 0 2.2666 0.8334 -0.0400 C 0 0 0 0 0 0 1.3599 1.4990 -0.6611 N 0 0 0 0 0 0 0.3272 0.8109 -1.2040 N 0 0 0 0 0 0 -0.6671 1.3828 -1.8998 C 0 0 0 0 0 0 -0.7071 2.5838 -2.1632 O 0 0 0 0 0 0 -1.7082 0.4355 -2.4235 C 0 0 0 0 0 0 -2.1266 -0.6850 -1.6663 C 0 0 0 0 0 0 -3.1134 -1.5559 -2.1701 C 0 0 0 0 0 0 -3.6958 -1.3097 -3.4279 C 0 0 0 0 0 0 -3.2985 -0.1873 -4.1789 C 0 0 0 0 0 0 -2.3129 0.6841 -3.6754 C 0 0 0 0 0 0 8.3662 -1.4891 2.8472 H 0 0 0 0 0 0 7.4553 -1.3450 4.3487 H 0 0 0 0 0 0 7.3166 -2.8054 3.3709 H 0 0 0 0 0 0 5.3083 -1.3463 3.0512 H 0 0 0 0 0 0 6.2234 -1.4922 1.5432 H 0 0 0 0 0 0 4.1538 -0.4622 1.2265 H 0 0 0 0 0 0 6.6096 2.8556 2.4094 H 0 0 0 0 0 0 4.2928 5.4810 1.4525 H 0 0 0 0 0 0 7.1721 3.7052 0.4189 H 0 0 0 0 0 0 8.2433 3.1034 -1.3469 H 0 0 0 0 0 0 9.9259 1.4615 -2.1158 H 0 0 0 0 0 0 12.2564 1.5570 -1.2509 H 0 0 0 0 0 0 12.9029 3.3139 0.3897 H 0 0 0 0 0 0 11.2187 4.9622 1.1774 H 0 0 0 0 0 0 2.1010 3.3142 -0.4208 H 0 0 0 0 0 0 2.1809 -0.2524 0.0315 H 0 0 0 0 0 0 0.3245 -0.1897 -1.0841 H 0 0 0 0 0 0 -1.7104 -0.8780 -0.6884 H 0 0 0 0 0 0 -3.4320 -2.4090 -1.5883 H 0 0 0 0 0 0 -4.4555 -1.9750 -3.8127 H 0 0 0 0 0 0 -3.7529 0.0101 -5.1394 H 0 0 0 0 0 0 -2.0173 1.5502 -4.2522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03971910 > 46.8958 > 8.18622e-05 > 1 > ZINC03971910-1781 $$$$ ZINC03971911 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.8020 8.1898 -2.4726 C 0 0 0 0 0 0 -5.7968 7.4090 -1.8495 O 0 0 0 0 0 0 -6.0462 6.1221 -1.5603 C 0 0 0 0 0 0 -7.1082 5.5531 -1.8125 O 0 0 0 0 0 0 -4.9010 5.4465 -0.8881 C 0 0 0 0 0 0 -3.6301 6.0524 -0.7898 C 0 0 0 0 0 0 -2.5589 5.4081 -0.1282 C 0 0 0 0 0 0 -2.7480 4.0972 0.3845 C 0 0 0 0 0 0 -4.0168 3.4690 0.2749 C 0 0 0 0 0 0 -5.0846 4.1632 -0.3364 C 0 0 0 0 0 0 -4.2449 2.1146 0.8265 C 0 0 0 0 0 0 -4.8179 1.1307 0.2208 N 0 0 0 0 0 0 -5.2124 1.2628 -1.0733 N 0 0 0 0 0 0 -5.8554 0.3227 -1.7800 C 0 0 0 0 0 0 -6.0580 -0.8223 -1.3789 O 0 0 0 0 0 0 -6.2491 0.7451 -3.1664 C 0 0 0 0 0 0 -6.7065 2.0597 -3.4274 C 0 0 0 0 0 0 -7.0803 2.4373 -4.7321 C 0 0 0 0 0 0 -7.0096 1.5038 -5.7836 C 0 0 0 0 0 0 -6.5742 0.1893 -5.5289 C 0 0 0 0 0 0 -6.2013 -0.1892 -4.2240 C 0 0 0 0 0 0 -1.6975 3.4422 0.9774 O 0 0 0 0 0 0 -1.2387 6.0775 -0.0189 C 0 0 0 0 0 0 -1.0233 7.3204 0.2587 N 0 0 0 0 0 0 -2.0529 8.1223 0.6339 N 0 0 0 0 0 0 -1.9905 9.4558 0.7528 C 0 0 0 0 0 0 -0.9828 10.1234 0.5257 O 0 0 0 0 0 0 -3.3009 10.1125 1.0840 C 0 0 0 0 0 0 -4.2351 9.4912 1.9479 C 0 0 0 0 0 0 -5.4595 10.1222 2.2445 C 0 0 0 0 0 0 -5.7565 11.3816 1.6898 C 0 0 0 0 0 0 -4.8252 12.0147 0.8450 C 0 0 0 0 0 0 -3.6009 11.3842 0.5482 C 0 0 0 0 0 0 -7.6964 8.2405 -1.8502 H 0 0 0 0 0 0 -6.4391 9.2054 -2.6302 H 0 0 0 0 0 0 -7.0755 7.7706 -3.4418 H 0 0 0 0 0 0 -3.4646 7.0222 -1.2390 H 0 0 0 0 0 0 -6.0645 3.7055 -0.3797 H 0 0 0 0 0 0 -3.8829 1.9334 1.8393 H 0 0 0 0 0 0 -5.0233 2.1479 -1.5162 H 0 0 0 0 0 0 -6.7944 2.7857 -2.6320 H 0 0 0 0 0 0 -7.4317 3.4411 -4.9239 H 0 0 0 0 0 0 -7.3005 1.7917 -6.7837 H 0 0 0 0 0 0 -6.5309 -0.5319 -6.3324 H 0 0 0 0 0 0 -5.8755 -1.2024 -4.0308 H 0 0 0 0 0 0 -1.8416 2.5228 1.1495 H 0 0 0 0 0 0 -0.3634 5.4480 -0.1849 H 0 0 0 0 0 0 -2.9380 7.6663 0.7837 H 0 0 0 0 0 0 -4.0166 8.5359 2.4028 H 0 0 0 0 0 0 -6.1681 9.6457 2.9069 H 0 0 0 0 0 0 -6.6927 11.8686 1.9222 H 0 0 0 0 0 0 -5.0452 12.9874 0.4287 H 0 0 0 0 0 0 -2.8850 11.8774 -0.0956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03971911 > 49.8487 > 0.000110958 > 1 > ZINC03971911-1782 $$$$ ZINC03971912 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.2613 -0.9517 3.4751 C 0 0 0 0 0 0 6.3806 -0.1095 2.7507 O 0 0 0 0 0 0 6.6586 1.2024 2.6571 C 0 0 0 0 0 0 7.6492 1.7262 3.1656 O 0 0 0 0 0 0 5.6456 1.9603 1.8673 C 0 0 0 0 0 0 4.5319 1.3289 1.2704 C 0 0 0 0 0 0 3.5765 2.0646 0.5353 C 0 0 0 0 0 0 3.7493 3.4722 0.3845 C 0 0 0 0 0 0 4.8762 4.1144 0.9618 C 0 0 0 0 0 0 5.7989 3.3525 1.7127 C 0 0 0 0 0 0 5.0645 5.5793 0.8230 C 0 0 0 0 0 0 6.1690 6.1930 0.5572 N 0 0 0 0 0 0 7.2768 5.4843 0.2196 N 0 0 0 0 0 0 8.4960 6.0075 0.0279 C 0 0 0 0 0 0 8.7772 7.1909 0.2125 O 0 0 0 0 0 0 9.5537 5.0082 -0.3461 C 0 0 0 0 0 0 9.2594 3.9140 -1.1949 C 0 0 0 0 0 0 10.2662 2.9909 -1.5413 C 0 0 0 0 0 0 11.5752 3.1581 -1.0506 C 0 0 0 0 0 0 11.8802 4.2533 -0.2204 C 0 0 0 0 0 0 10.8742 5.1770 0.1252 C 0 0 0 0 0 0 2.8450 4.2252 -0.3193 O 0 0 0 0 0 0 2.4458 1.2942 -0.0316 C 0 0 0 0 0 0 1.5180 1.8268 -0.7433 N 0 0 0 0 0 0 0.5318 1.0212 -1.2049 N 0 0 0 0 0 0 -0.5070 1.4553 -1.9344 C 0 0 0 0 0 0 -0.6963 2.6399 -2.2074 O 0 0 0 0 0 0 -1.4940 0.3966 -2.3350 C 0 0 0 0 0 0 -1.0682 -0.9072 -2.6856 C 0 0 0 0 0 0 -2.0088 -1.8835 -3.0701 C 0 0 0 0 0 0 -3.3789 -1.5634 -3.1166 C 0 0 0 0 0 0 -3.8087 -0.2640 -2.7871 C 0 0 0 0 0 0 -2.8687 0.7127 -2.4036 C 0 0 0 0 0 0 6.8955 -1.9781 3.4559 H 0 0 0 0 0 0 8.2606 -0.9374 3.0377 H 0 0 0 0 0 0 7.3335 -0.6348 4.5164 H 0 0 0 0 0 0 4.4016 0.2618 1.3834 H 0 0 0 0 0 0 6.6326 3.8484 2.1931 H 0 0 0 0 0 0 4.1726 6.1938 0.9522 H 0 0 0 0 0 0 7.1520 4.4914 0.1085 H 0 0 0 0 0 0 8.2667 3.7825 -1.6003 H 0 0 0 0 0 0 10.0375 2.1590 -2.1917 H 0 0 0 0 0 0 12.3486 2.4529 -1.3191 H 0 0 0 0 0 0 12.8865 4.3900 0.1487 H 0 0 0 0 0 0 11.1137 6.0213 0.7574 H 0 0 0 0 0 0 2.1296 3.7037 -0.6736 H 0 0 0 0 0 0 2.4156 0.2230 0.1757 H 0 0 0 0 0 0 0.5840 0.0437 -0.9656 H 0 0 0 0 0 0 -0.0196 -1.1663 -2.6803 H 0 0 0 0 0 0 -1.6799 -2.8771 -3.3392 H 0 0 0 0 0 0 -4.1001 -2.3106 -3.4153 H 0 0 0 0 0 0 -4.8587 -0.0128 -2.8335 H 0 0 0 0 0 0 -3.2029 1.7123 -2.1600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03971912 > 44.5615 > 4.6582e-05 > 1 > ZINC03971912-1783 $$$$ ZINC03971915 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.2507 7.4132 -0.9073 C 0 0 0 0 0 0 -6.3188 6.0949 -0.3788 O 0 0 0 0 0 0 -5.1434 5.4729 -0.0234 C 0 0 0 0 0 0 -3.8565 6.0054 -0.2611 C 0 0 0 0 0 0 -2.6927 5.3202 0.1596 C 0 0 0 0 0 0 -2.8191 4.0460 0.7725 C 0 0 0 0 0 0 -4.1069 3.4945 0.9966 C 0 0 0 0 0 0 -5.2519 4.2256 0.6131 C 0 0 0 0 0 0 -4.2714 2.1835 1.6590 C 0 0 0 0 0 0 -4.9704 1.1949 1.2163 N 0 0 0 0 0 0 -5.5683 1.2765 -0.0020 N 0 0 0 0 0 0 -6.3479 0.3257 -0.5368 C 0 0 0 0 0 0 -6.5483 -0.7709 -0.0169 O 0 0 0 0 0 0 -6.9096 0.6605 -1.8894 C 0 0 0 0 0 0 -7.2960 1.9834 -2.2159 C 0 0 0 0 0 0 -7.8291 2.2759 -3.4869 C 0 0 0 0 0 0 -7.9899 1.2500 -4.4375 C 0 0 0 0 0 0 -7.6255 -0.0709 -4.1146 C 0 0 0 0 0 0 -7.0927 -0.3642 -2.8439 C 0 0 0 0 0 0 -1.6929 3.3518 1.1374 O 0 0 0 0 0 0 -1.3536 5.9091 -0.0856 C 0 0 0 0 0 0 -1.0117 7.1424 0.0857 N 0 0 0 0 0 0 -1.8675 8.0090 0.6863 N 0 0 0 0 0 0 -1.7133 9.3398 0.7291 C 0 0 0 0 0 0 -0.7785 9.9438 0.2058 O 0 0 0 0 0 0 -2.8506 10.0772 1.3774 C 0 0 0 0 0 0 -3.5391 9.5329 2.4885 C 0 0 0 0 0 0 -4.6050 10.2389 3.0808 C 0 0 0 0 0 0 -4.9849 11.4969 2.5757 C 0 0 0 0 0 0 -4.2931 12.0537 1.4834 C 0 0 0 0 0 0 -3.2274 11.3483 0.8908 C 0 0 0 0 0 0 -7.2611 7.7871 -1.0730 H 0 0 0 0 0 0 -5.7562 8.0981 -0.2164 H 0 0 0 0 0 0 -5.7327 7.4316 -1.8670 H 0 0 0 0 0 0 -3.7410 6.9450 -0.7807 H 0 0 0 0 0 0 -6.2382 3.8288 0.8125 H 0 0 0 0 0 0 -3.7447 2.0427 2.6037 H 0 0 0 0 0 0 -5.4087 2.1195 -0.5304 H 0 0 0 0 0 0 -7.2033 2.7828 -1.4952 H 0 0 0 0 0 0 -8.1234 3.2866 -3.7311 H 0 0 0 0 0 0 -8.4022 1.4734 -5.4110 H 0 0 0 0 0 0 -7.7584 -0.8617 -4.8389 H 0 0 0 0 0 0 -6.8214 -1.3819 -2.5976 H 0 0 0 0 0 0 -1.8390 2.4531 1.3964 H 0 0 0 0 0 0 -0.5827 5.2246 -0.4422 H 0 0 0 0 0 0 -2.6950 7.6056 1.0941 H 0 0 0 0 0 0 -3.2485 8.5801 2.9067 H 0 0 0 0 0 0 -5.1263 9.8210 3.9303 H 0 0 0 0 0 0 -5.7987 12.0410 3.0333 H 0 0 0 0 0 0 -4.5747 13.0250 1.1024 H 0 0 0 0 0 0 -2.6939 11.7834 0.0564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03971915 > 54.5309 > 6.4116e-05 > 1 > ZINC03971915-1784 $$$$ ZINC03971917 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.1895 -1.0888 2.6424 C 0 0 0 0 0 0 6.4007 0.3149 2.5952 O 0 0 0 0 0 0 5.4835 1.0964 1.9287 C 0 0 0 0 0 0 4.3345 0.5986 1.2732 C 0 0 0 0 0 0 3.4322 1.4657 0.6183 C 0 0 0 0 0 0 3.6970 2.8669 0.6096 C 0 0 0 0 0 0 4.8598 3.3728 1.2471 C 0 0 0 0 0 0 5.7258 2.4793 1.9142 C 0 0 0 0 0 0 5.1434 4.8282 1.2594 C 0 0 0 0 0 0 6.2864 5.3939 1.0579 N 0 0 0 0 0 0 7.3508 4.6565 0.6485 N 0 0 0 0 0 0 8.5981 5.1260 0.5022 C 0 0 0 0 0 0 8.9464 6.2664 0.8054 O 0 0 0 0 0 0 9.5979 4.1129 0.0212 C 0 0 0 0 0 0 9.2403 3.1240 -0.9268 C 0 0 0 0 0 0 10.1941 2.1877 -1.3730 C 0 0 0 0 0 0 11.5134 2.2371 -0.8839 C 0 0 0 0 0 0 11.8818 3.2284 0.0454 C 0 0 0 0 0 0 10.9287 4.1651 0.4911 C 0 0 0 0 0 0 2.8485 3.7446 -0.0145 O 0 0 0 0 0 0 2.2563 0.8323 -0.0215 C 0 0 0 0 0 0 1.3580 1.4966 -0.6559 N 0 0 0 0 0 0 0.3263 0.8087 -1.2013 N 0 0 0 0 0 0 -0.6593 1.3793 -1.9103 C 0 0 0 0 0 0 -0.6911 2.5781 -2.1846 O 0 0 0 0 0 0 -1.7007 0.4325 -2.4343 C 0 0 0 0 0 0 -2.1311 -0.6791 -1.6706 C 0 0 0 0 0 0 -3.1179 -1.5496 -2.1749 C 0 0 0 0 0 0 -3.6887 -1.3117 -3.4397 C 0 0 0 0 0 0 -3.2794 -0.1981 -4.1973 C 0 0 0 0 0 0 -2.2937 0.6729 -3.6933 C 0 0 0 0 0 0 6.1902 -1.5264 1.6433 H 0 0 0 0 0 0 6.9983 -1.5547 3.2056 H 0 0 0 0 0 0 5.2538 -1.3350 3.1461 H 0 0 0 0 0 0 4.1270 -0.4606 1.2725 H 0 0 0 0 0 0 6.5904 2.8567 2.4427 H 0 0 0 0 0 0 4.2922 5.4826 1.4516 H 0 0 0 0 0 0 7.1675 3.6892 0.4368 H 0 0 0 0 0 0 8.2394 3.0844 -1.3316 H 0 0 0 0 0 0 9.9170 1.4362 -2.0982 H 0 0 0 0 0 0 12.2462 1.5220 -1.2289 H 0 0 0 0 0 0 12.8965 3.2755 0.4137 H 0 0 0 0 0 0 11.2175 4.9303 1.1990 H 0 0 0 0 0 0 2.1053 3.3106 -0.4254 H 0 0 0 0 0 0 2.1647 -0.2523 0.0591 H 0 0 0 0 0 0 0.3176 -0.1907 -1.0725 H 0 0 0 0 0 0 -1.7240 -0.8654 -0.6877 H 0 0 0 0 0 0 -3.4457 -2.3959 -1.5883 H 0 0 0 0 0 0 -4.4484 -1.9767 -3.8250 H 0 0 0 0 0 0 -3.7248 -0.0071 -5.1633 H 0 0 0 0 0 0 -1.9890 1.5323 -4.2753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03971917 > 48.774 > 7.59591e-05 > 1 > ZINC03971917-1785 $$$$ ZINC03971981 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.6352 2.9079 -1.6981 C 0 0 0 0 0 0 -7.3823 2.4058 -2.1023 C 0 0 0 0 0 0 -6.2069 2.7770 -1.4146 C 0 0 0 0 0 0 -6.3059 3.6656 -0.3189 C 0 0 0 0 0 0 -7.5590 4.1684 0.0843 C 0 0 0 0 0 0 -8.7343 3.7832 -0.5924 C 0 0 0 0 0 0 -10.0326 4.3269 -0.1484 C 0 0 0 0 0 0 -11.1104 3.6470 0.0506 N 0 0 0 0 0 0 -11.0754 2.2919 -0.0247 N 0 0 0 0 0 0 -12.1475 1.4919 0.0744 C 0 0 0 0 0 0 -13.3049 1.9049 0.1702 O 0 0 0 0 0 0 -11.8620 0.0170 -0.0563 C 0 0 0 0 0 0 -10.6474 -0.5148 0.4442 C 0 0 0 0 0 0 -10.3548 -1.8865 0.3218 C 0 0 0 0 0 0 -11.2765 -2.7512 -0.2925 C 0 0 0 0 0 0 -12.4983 -2.2427 -0.7736 C 0 0 0 0 0 0 -12.8006 -0.8711 -0.6507 C 0 0 0 0 0 0 -14.0112 -0.4416 -1.1202 O 0 0 0 0 0 0 -10.9779 -4.0770 -0.4085 O 0 0 0 0 0 0 -4.9111 2.2366 -1.8568 C 0 0 0 0 0 0 -3.8119 2.5295 -1.2590 N 0 0 0 0 0 0 -2.6708 1.9818 -1.7425 N 0 0 0 0 0 0 -1.4505 2.2178 -1.2351 C 0 0 0 0 0 0 -1.2346 3.0143 -0.3189 O 0 0 0 0 0 0 -0.3106 1.5160 -1.9294 C 0 0 0 0 0 0 -0.5019 0.2196 -2.4684 C 0 0 0 0 0 0 0.5471 -0.4512 -3.1259 C 0 0 0 0 0 0 1.8075 0.1583 -3.2457 C 0 0 0 0 0 0 2.0206 1.4366 -2.6949 C 0 0 0 0 0 0 0.9769 2.1123 -2.0302 C 0 0 0 0 0 0 1.2529 3.3411 -1.4967 O 0 0 0 0 0 0 2.8134 -0.5016 -3.8883 O 0 0 0 0 0 0 -9.5211 2.6289 -2.2524 H 0 0 0 0 0 0 -7.3313 1.7380 -2.9508 H 0 0 0 0 0 0 -5.4190 3.9702 0.2203 H 0 0 0 0 0 0 -7.6108 4.8465 0.9250 H 0 0 0 0 0 0 -10.0759 5.4014 0.0348 H 0 0 0 0 0 0 -10.1657 1.8816 -0.1674 H 0 0 0 0 0 0 -9.9274 0.1198 0.9393 H 0 0 0 0 0 0 -9.4242 -2.2799 0.7056 H 0 0 0 0 0 0 -13.2214 -2.8977 -1.2369 H 0 0 0 0 0 0 -14.2046 0.4458 -0.8267 H 0 0 0 0 0 0 -11.6730 -4.5884 -0.7946 H 0 0 0 0 0 0 -4.9065 1.5690 -2.7202 H 0 0 0 0 0 0 -2.7626 1.3737 -2.5406 H 0 0 0 0 0 0 -1.4521 -0.2843 -2.3748 H 0 0 0 0 0 0 0.3886 -1.4389 -3.5352 H 0 0 0 0 0 0 2.9877 1.9117 -2.7683 H 0 0 0 0 0 0 0.5573 3.6321 -0.9119 H 0 0 0 0 0 0 3.6301 -0.0258 -3.9010 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03971981 > 62.75 > 7.07433e-05 > 1 > ZINC03971981-1786 $$$$ ZINC03972173 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.2961 2.5643 -7.6893 C 0 0 0 0 0 0 -2.6509 2.4234 -6.3262 C 0 0 0 0 0 0 -3.4155 2.6134 -5.1583 C 0 0 0 0 0 0 -2.8200 2.4786 -3.8894 C 0 0 0 0 0 0 -1.4496 2.1418 -3.7740 C 0 0 0 0 0 0 -0.6885 1.9624 -4.9491 C 0 0 0 0 0 0 -1.2848 2.0973 -6.2175 C 0 0 0 0 0 0 -0.7696 2.0078 -2.5321 N 0 0 0 0 0 0 -1.2735 1.8108 -1.3007 C 0 0 0 0 0 0 -2.4684 1.6730 -1.0507 O 0 0 0 0 0 0 -0.2486 1.7324 -0.1696 C 0 0 0 0 0 0 -0.7846 2.2636 1.1794 C 0 0 1 0 0 0 -1.8134 1.9461 1.3538 H 0 0 0 0 0 0 0.0306 1.7516 2.3596 C 0 0 0 0 0 0 0.2545 0.5568 2.5354 O 0 0 0 0 0 0 0.4818 2.7107 3.1668 N 0 0 0 0 0 0 0.2312 4.0361 2.8498 C 0 0 0 0 0 0 0.6367 5.0336 3.5700 N 0 0 0 0 0 0 1.3711 4.6278 4.7339 N 0 0 0 0 0 0 1.8132 5.5478 5.5024 C 0 0 0 0 0 0 1.6796 7.0305 5.4507 C 0 0 0 0 0 0 0.8733 7.7925 4.6410 C 0 0 0 0 0 0 1.0736 9.1281 4.9560 N 0 0 0 0 0 0 0.5931 9.8860 4.4942 H 0 0 0 0 0 0 2.0009 9.2583 5.9710 C 0 0 0 0 0 0 2.4041 7.9310 6.3095 C 0 0 0 0 0 0 3.3637 7.7944 7.3437 C 0 0 0 0 0 0 3.8933 8.9220 8.0050 C 0 0 0 0 0 0 3.4753 10.2177 7.6473 C 0 0 0 0 0 0 2.5240 10.3875 6.6248 C 0 0 0 0 0 0 -0.7073 4.0613 1.3059 S 0 0 0 0 0 0 -2.5697 2.8918 -8.4336 H 0 0 0 0 0 0 -3.7098 1.6079 -8.0097 H 0 0 0 0 0 0 -4.1036 3.2966 -7.6635 H 0 0 0 0 0 0 -4.4640 2.8652 -5.2268 H 0 0 0 0 0 0 -3.4361 2.6453 -3.0187 H 0 0 0 0 0 0 0.3604 1.7116 -4.8913 H 0 0 0 0 0 0 -0.6886 1.9482 -7.1062 H 0 0 0 0 0 0 0.2352 2.0223 -2.5910 H 0 0 0 0 0 0 0.0248 0.6803 -0.0758 H 0 0 0 0 0 0 0.6628 2.2651 -0.4423 H 0 0 0 0 0 0 1.0207 2.5002 3.9913 H 0 0 0 0 0 0 2.3999 5.2095 6.3602 H 0 0 0 0 0 0 0.1748 7.4916 3.8725 H 0 0 0 0 0 0 3.6990 6.8101 7.6322 H 0 0 0 0 0 0 4.6248 8.7923 8.7909 H 0 0 0 0 0 0 3.8845 11.0790 8.1573 H 0 0 0 0 0 0 2.2002 11.3790 6.3476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03972173 > 12_S_31_14_11_13 > -17.8503 > 7.93457e-05 > 1 > 12_S_31_14_11_13 > 12_S_31_14_11_13 > ZINC03972173-1787 $$$$ ZINC03972929 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.3792 -10.8922 -1.0484 C 0 0 0 0 0 0 -2.4851 -10.5002 0.4279 C 0 0 0 0 0 0 -2.1497 -9.1312 0.5713 O 0 0 0 0 0 0 -2.1770 -8.5670 1.7940 C 0 0 0 0 0 0 -2.4791 -9.1804 2.8193 O 0 0 0 0 0 0 -1.8026 -7.1225 1.7793 C 0 0 0 0 0 0 -1.7918 -6.3976 2.9915 C 0 0 0 0 0 0 -1.4445 -5.0328 3.0104 C 0 0 0 0 0 0 -1.1080 -4.3609 1.8168 C 0 0 0 0 0 0 -1.1055 -5.0859 0.6014 C 0 0 0 0 0 0 -1.4532 -6.4509 0.5839 C 0 0 0 0 0 0 -0.7501 -2.9886 1.9204 N 0 0 0 0 0 0 -0.7055 -2.0455 0.9625 C 0 0 0 0 0 0 -1.0201 -2.2303 -0.2106 O 0 0 0 0 0 0 -0.2526 -0.6583 1.4181 C 0 0 0 0 0 0 0.4342 0.1620 0.3015 C 0 0 1 0 0 0 -0.0621 0.0250 -0.6601 H 0 0 0 0 0 0 0.4060 1.6577 0.5864 C 0 0 0 0 0 0 -0.6304 2.2568 0.8576 O 0 0 0 0 0 0 1.5987 2.2505 0.5250 N 0 0 0 0 0 0 2.7230 1.4777 0.2730 C 0 0 0 0 0 0 3.9225 1.9618 0.2006 N 0 0 0 0 0 0 4.1111 3.3391 0.3521 C 0 0 0 0 0 0 3.8137 4.2312 -0.7028 C 0 0 0 0 0 0 4.0072 5.6159 -0.5353 C 0 0 0 0 0 0 4.5100 6.1157 0.6811 C 0 0 0 0 0 0 4.8288 5.2311 1.7280 C 0 0 0 0 0 0 4.6331 3.8447 1.5622 C 0 0 0 0 0 0 5.3253 5.7268 2.8973 O 0 0 0 0 0 0 2.1814 -0.2393 0.1084 S 0 0 0 0 0 0 -2.6324 -11.9429 -1.1897 H 0 0 0 0 0 0 -3.0586 -10.2989 -1.6609 H 0 0 0 0 0 0 -1.3670 -10.7385 -1.4231 H 0 0 0 0 0 0 -1.8109 -11.1118 1.0295 H 0 0 0 0 0 0 -3.4990 -10.6734 0.7919 H 0 0 0 0 0 0 -2.0528 -6.8904 3.9179 H 0 0 0 0 0 0 -1.4477 -4.5084 3.9548 H 0 0 0 0 0 0 -0.8334 -4.6192 -0.3335 H 0 0 0 0 0 0 -1.4448 -6.9729 -0.3621 H 0 0 0 0 0 0 -0.5422 -2.6698 2.8525 H 0 0 0 0 0 0 0.4098 -0.7394 2.2802 H 0 0 0 0 0 0 -1.1494 -0.1426 1.7652 H 0 0 0 0 0 0 1.6834 3.2425 0.6814 H 0 0 0 0 0 0 3.4378 3.8565 -1.6447 H 0 0 0 0 0 0 3.7761 6.2961 -1.3418 H 0 0 0 0 0 0 4.6611 7.1781 0.8084 H 0 0 0 0 0 0 4.8793 3.1597 2.3602 H 0 0 0 0 0 0 5.5766 5.0604 3.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03972929 > 16_S_30_18_15_17 > -18.5997 > 9.96001e-05 > 1 > 16_S_30_18_15_17 > 16_S_30_18_15_17 > ZINC03972929-1788 $$$$ ZINC03972931 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.1631 -0.8362 -1.8916 C 0 0 0 0 0 0 2.4773 -0.1241 -0.7224 C 0 0 0 0 0 0 1.1288 -0.5519 -0.6424 O 0 0 0 0 0 0 0.3316 -0.0488 0.3204 C 0 0 0 0 0 0 0.7111 0.7752 1.1540 O 0 0 0 0 0 0 -1.0567 -0.5944 0.2718 C 0 0 0 0 0 0 -1.4546 -1.5479 -0.6950 C 0 0 0 0 0 0 -2.7738 -2.0418 -0.7133 C 0 0 0 0 0 0 -3.7247 -1.5895 0.2252 C 0 0 0 0 0 0 -3.3269 -0.6449 1.2007 C 0 0 0 0 0 0 -2.0074 -0.1523 1.2183 C 0 0 0 0 0 0 -5.0297 -2.1498 0.1524 N 0 0 0 0 0 0 -6.1850 -1.6839 0.6598 C 0 0 0 0 0 0 -6.2958 -0.6381 1.2942 O 0 0 0 0 0 0 -7.4242 -2.5383 0.3964 C 0 0 0 0 0 0 -8.6729 -1.6956 0.0498 C 0 0 2 0 0 0 -8.7141 -0.7791 0.6400 H 0 0 0 0 0 0 -9.9704 -2.4432 0.3271 C 0 0 0 0 0 0 -10.2106 -2.9674 1.4106 O 0 0 0 0 0 0 -10.8106 -2.4854 -0.7073 N 0 0 0 0 0 0 -10.4211 -1.9241 -1.9149 C 0 0 0 0 0 0 -11.1647 -1.9215 -2.9755 N 0 0 0 0 0 0 -12.4286 -2.5157 -2.9163 C 0 0 0 0 0 0 -12.5735 -3.9122 -3.0712 C 0 0 0 0 0 0 -13.8503 -4.5028 -3.0070 C 0 0 0 0 0 0 -14.9887 -3.7010 -2.7988 C 0 0 0 0 0 0 -14.8533 -2.3069 -2.6630 C 0 0 0 0 0 0 -13.5753 -1.7146 -2.7253 C 0 0 0 0 0 0 -15.9648 -1.5407 -2.4707 O 0 0 0 0 0 0 -8.7557 -1.2552 -1.6965 S 0 0 0 0 0 0 2.6670 -0.6074 -2.8351 H 0 0 0 0 0 0 4.2043 -0.5254 -1.9772 H 0 0 0 0 0 0 3.1469 -1.9178 -1.7557 H 0 0 0 0 0 0 2.5152 0.9569 -0.8653 H 0 0 0 0 0 0 2.9938 -0.3503 0.2117 H 0 0 0 0 0 0 -0.7536 -1.9108 -1.4328 H 0 0 0 0 0 0 -3.0468 -2.7684 -1.4645 H 0 0 0 0 0 0 -4.0133 -0.2862 1.9532 H 0 0 0 0 0 0 -1.7272 0.5718 1.9708 H 0 0 0 0 0 0 -5.1052 -2.9888 -0.3986 H 0 0 0 0 0 0 -7.2336 -3.2685 -0.3902 H 0 0 0 0 0 0 -7.5975 -3.1103 1.3093 H 0 0 0 0 0 0 -11.7046 -2.9421 -0.6189 H 0 0 0 0 0 0 -11.7064 -4.5347 -3.2415 H 0 0 0 0 0 0 -13.9591 -5.5712 -3.1230 H 0 0 0 0 0 0 -15.9686 -4.1540 -2.7519 H 0 0 0 0 0 0 -13.4644 -0.6447 -2.6256 H 0 0 0 0 0 0 -15.7891 -0.6130 -2.4442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03972931 > 16_R_30_18_15_17 > -18.3134 > 9.4436e-05 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC03972931-1789 $$$$ ZINC03972936 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7701 -2.8508 -3.4382 C 0 0 0 0 0 0 0.9699 -1.6779 -2.4744 C 0 0 0 0 0 0 -0.1679 -1.5634 -1.6377 O 0 0 0 0 0 0 -0.2089 -0.5906 -0.7062 C 0 0 0 0 0 0 0.7015 0.2215 -0.5328 O 0 0 0 0 0 0 -1.4695 -0.6005 0.0922 C 0 0 0 0 0 0 -2.4903 -1.5552 -0.1303 C 0 0 0 0 0 0 -3.6688 -1.5364 0.6412 C 0 0 0 0 0 0 -3.8555 -0.5613 1.6423 C 0 0 0 0 0 0 -2.8334 0.3879 1.8762 C 0 0 0 0 0 0 -1.6553 0.3677 1.1043 C 0 0 0 0 0 0 -5.0609 -0.6206 2.3899 N 0 0 0 0 0 0 -5.6678 0.3444 3.1020 C 0 0 0 0 0 0 -5.2636 1.4993 3.2039 O 0 0 0 0 0 0 -6.9614 -0.0512 3.8126 C 0 0 0 0 0 0 -8.1549 -0.1174 2.8357 C 0 0 1 0 0 0 -8.0236 0.5710 1.9990 H 0 0 0 0 0 0 -8.3552 -1.5272 2.2859 C 0 0 0 0 0 0 -7.4301 -2.1682 1.7898 O 0 0 0 0 0 0 -9.5933 -2.0026 2.4131 N 0 0 0 0 0 0 -10.5360 -1.2433 3.0903 C 0 0 0 0 0 0 -11.7612 -1.6216 3.2721 N 0 0 0 0 0 0 -12.1664 -2.8596 2.7681 C 0 0 0 0 0 0 -12.8484 -2.9277 1.5350 C 0 0 0 0 0 0 -13.2595 -4.1714 1.0180 C 0 0 0 0 0 0 -12.9966 -5.3535 1.7378 C 0 0 0 0 0 0 -12.3300 -5.2896 2.9752 C 0 0 0 0 0 0 -11.9210 -4.0461 3.4933 C 0 0 0 0 0 0 -13.3859 -6.5638 1.2474 O 0 0 0 0 0 0 -9.7228 0.2773 3.6330 S 0 0 0 0 0 0 1.6321 -2.9628 -4.0958 H 0 0 0 0 0 0 0.6399 -3.7868 -2.8945 H 0 0 0 0 0 0 -0.1102 -2.6987 -4.0631 H 0 0 0 0 0 0 1.1137 -0.7516 -3.0329 H 0 0 0 0 0 0 1.8620 -1.8372 -1.8668 H 0 0 0 0 0 0 -2.3822 -2.3123 -0.8934 H 0 0 0 0 0 0 -4.4335 -2.2763 0.4512 H 0 0 0 0 0 0 -2.9287 1.1381 2.6474 H 0 0 0 0 0 0 -0.8882 1.1049 1.2970 H 0 0 0 0 0 0 -5.5955 -1.4755 2.2828 H 0 0 0 0 0 0 -6.8172 -0.9921 4.3459 H 0 0 0 0 0 0 -7.1553 0.6993 4.5799 H 0 0 0 0 0 0 -9.8320 -2.9188 2.0671 H 0 0 0 0 0 0 -13.0591 -2.0237 0.9817 H 0 0 0 0 0 0 -13.7776 -4.2041 0.0711 H 0 0 0 0 0 0 -12.1383 -6.1958 3.5312 H 0 0 0 0 0 0 -11.4210 -4.0080 4.4504 H 0 0 0 0 0 0 -13.8695 -6.5115 0.4378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03972936 > 16_S_30_18_15_17 > -30.2282 > 0.00010166 > 1 > 16_S_30_18_15_17 > 16_S_30_18_15_17 > ZINC03972936-1790 $$$$ ZINC03972942 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5590 12.7727 -1.0752 C 0 0 0 0 0 0 -1.7069 12.3245 -2.2657 C 0 0 0 0 0 0 -1.2497 11.0027 -2.0395 O 0 0 0 0 0 0 -0.4752 10.4023 -2.9635 C 0 0 0 0 0 0 -0.1336 10.9408 -4.0181 O 0 0 0 0 0 0 -0.0742 9.0173 -2.5791 C 0 0 0 0 0 0 0.7439 8.2659 -3.4515 C 0 0 0 0 0 0 1.1406 6.9567 -3.1164 C 0 0 0 0 0 0 0.7346 6.3730 -1.8982 C 0 0 0 0 0 0 -0.0950 7.1174 -1.0263 C 0 0 0 0 0 0 -0.4910 8.4268 -1.3627 C 0 0 0 0 0 0 1.1602 5.0407 -1.6407 N 0 0 0 0 0 0 1.2030 4.3704 -0.4754 C 0 0 0 0 0 0 0.8957 4.8479 0.6139 O 0 0 0 0 0 0 1.7008 2.9276 -0.5555 C 0 0 0 0 0 0 1.0244 1.9920 0.4730 C 0 0 2 0 0 0 0.8861 2.4871 1.4350 H 0 0 0 0 0 0 1.8531 0.7445 0.7487 C 0 0 0 0 0 0 3.0372 0.7976 1.0679 O 0 0 0 0 0 0 1.1857 -0.4005 0.6031 N 0 0 0 0 0 0 -0.1327 -0.3619 0.1729 C 0 0 0 0 0 0 -0.8575 -1.4202 -0.0072 N 0 0 0 0 0 0 -0.3049 -2.6739 0.2654 C 0 0 0 0 0 0 0.1570 -3.4813 -0.7950 C 0 0 0 0 0 0 0.7144 -4.7479 -0.5337 C 0 0 0 0 0 0 0.8045 -5.2166 0.7917 C 0 0 0 0 0 0 0.3317 -4.4216 1.8519 C 0 0 0 0 0 0 -0.2274 -3.1563 1.5907 C 0 0 0 0 0 0 1.3441 -6.4391 1.0586 O 0 0 0 0 0 0 -0.5732 1.3721 -0.0878 S 0 0 0 0 0 0 -3.4231 12.1208 -0.9442 H 0 0 0 0 0 0 -1.9809 12.7551 -0.1510 H 0 0 0 0 0 0 -2.9254 13.7888 -1.2214 H 0 0 0 0 0 0 -0.8552 12.9944 -2.3928 H 0 0 0 0 0 0 -2.2941 12.3613 -3.1845 H 0 0 0 0 0 0 1.0726 8.6954 -4.3877 H 0 0 0 0 0 0 1.7674 6.4106 -3.8061 H 0 0 0 0 0 0 -0.4486 6.7039 -0.0936 H 0 0 0 0 0 0 -1.1214 8.9681 -0.6719 H 0 0 0 0 0 0 1.5192 4.5444 -2.4396 H 0 0 0 0 0 0 2.7767 2.9656 -0.3782 H 0 0 0 0 0 0 1.5684 2.5316 -1.5626 H 0 0 0 0 0 0 1.6402 -1.2822 0.7810 H 0 0 0 0 0 0 0.0838 -3.1304 -1.8143 H 0 0 0 0 0 0 1.0656 -5.3503 -1.3582 H 0 0 0 0 0 0 0.3925 -4.7858 2.8672 H 0 0 0 0 0 0 -0.5979 -2.5598 2.4119 H 0 0 0 0 0 0 1.6024 -6.9200 0.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03972942 > 16_R_30_18_15_17 > -26.3635 > 0.000104056 > 1 > 16_R_30_18_15_17 > 16_R_30_18_15_17 > ZINC03972942-1791 $$$$ ZINC03973108 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.4262 0.3448 -0.4940 C 0 0 0 0 0 0 -2.2441 0.4519 -1.1187 C 0 0 0 0 0 0 -1.5027 -0.7060 -1.7593 C 0 0 0 0 0 0 -1.3025 -0.5162 -3.1897 N 0 0 0 0 0 0 -1.9793 -1.0419 -4.2331 C 0 0 0 0 0 0 -1.5264 -0.6462 -5.4232 N 0 0 0 0 0 0 -0.4701 0.1934 -5.1517 N 0 0 0 0 0 0 -0.3835 0.2413 -3.8209 C 0 0 0 0 0 0 0.7934 1.2022 -2.9271 S 0 0 0 0 0 0 1.4554 2.2278 -4.2886 C 0 0 0 0 0 0 2.2084 3.4636 -3.7997 C 0 0 0 0 0 0 3.1286 3.9350 -4.4636 O 0 0 0 0 0 0 1.7863 3.9810 -2.6376 N 0 0 0 0 0 0 2.3077 5.0680 -2.0139 N 0 0 0 0 0 0 1.8271 5.4148 -0.8687 C 0 0 0 0 0 0 0.7898 4.6720 -0.1222 C 0 0 0 0 0 0 1.0255 3.3278 0.2495 C 0 0 0 0 0 0 0.0498 2.5916 0.9479 C 0 0 0 0 0 0 -1.1730 3.1990 1.2892 C 0 0 0 0 0 0 -1.4114 4.5411 0.9360 C 0 0 0 0 0 0 -0.4397 5.2823 0.2329 C 0 0 0 0 0 0 -0.7318 6.5751 -0.1096 O 0 0 0 0 0 0 -2.1321 2.4936 1.9542 O 0 0 0 0 0 0 -3.1454 -1.9655 -4.0649 C 0 0 0 0 0 0 -4.2760 -1.3409 -3.3937 N 0 0 0 0 0 0 -5.4256 -1.9197 -3.0057 C 0 0 0 0 0 0 -5.6758 -3.2943 -3.2156 C 0 0 0 0 0 0 -6.8900 -3.8672 -2.7891 C 0 0 0 0 0 0 -7.8608 -3.0721 -2.1508 C 0 0 0 0 0 0 -7.6158 -1.7019 -1.9405 C 0 0 0 0 0 0 -6.4023 -1.1283 -2.3672 C 0 0 0 0 0 0 -3.9005 1.2106 -0.0525 H 0 0 0 0 0 0 -3.9390 -0.6038 -0.4138 H 0 0 0 0 0 0 -1.7696 1.4218 -1.1777 H 0 0 0 0 0 0 -2.0388 -1.6398 -1.5877 H 0 0 0 0 0 0 -0.5295 -0.8177 -1.2802 H 0 0 0 0 0 0 2.1085 1.6212 -4.9168 H 0 0 0 0 0 0 0.6389 2.5804 -4.9193 H 0 0 0 0 0 0 1.0365 3.5060 -2.1557 H 0 0 0 0 0 0 2.2021 6.3326 -0.4143 H 0 0 0 0 0 0 1.9639 2.8540 -0.0044 H 0 0 0 0 0 0 0.2508 1.5639 1.2139 H 0 0 0 0 0 0 -2.3511 5.0049 1.1997 H 0 0 0 0 0 0 -0.1094 6.9792 -0.6964 H 0 0 0 0 0 0 -1.8782 1.6154 2.1945 H 0 0 0 0 0 0 -3.4612 -2.3121 -5.0503 H 0 0 0 0 0 0 -2.8172 -2.8439 -3.5084 H 0 0 0 0 0 0 -4.1871 -0.3421 -3.2642 H 0 0 0 0 0 0 -4.9496 -3.9251 -3.7053 H 0 0 0 0 0 0 -7.0765 -4.9182 -2.9544 H 0 0 0 0 0 0 -8.7928 -3.5122 -1.8253 H 0 0 0 0 0 0 -8.3597 -1.0887 -1.4531 H 0 0 0 0 0 0 -6.2320 -0.0751 -2.1978 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03973108 > 8.4768 > 9.37899e-05 > 1 > ZINC03973108-1792 $$$$ ZINC03973160 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.3853 1.2747 -0.7399 C 0 0 0 0 0 0 2.1441 1.2761 -1.2485 C 0 0 0 0 0 0 1.3959 2.5218 -1.6832 C 0 0 0 0 0 0 1.0971 2.5223 -3.1092 N 0 0 0 0 0 0 1.7166 3.1676 -4.1206 C 0 0 0 0 0 0 1.1809 2.9319 -5.3188 N 0 0 0 0 0 0 0.1250 2.0801 -5.0860 N 0 0 0 0 0 0 0.1227 1.8655 -3.7690 C 0 0 0 0 0 0 -1.0214 0.8203 -2.9325 S 0 0 0 0 0 0 -1.4826 -0.2813 -4.3175 C 0 0 0 0 0 0 -1.9935 -1.6487 -3.8659 C 0 0 0 0 0 0 -2.7239 -2.3107 -4.5995 O 0 0 0 0 0 0 -1.5775 -2.0623 -2.6608 N 0 0 0 0 0 0 -1.8866 -3.2475 -2.0767 N 0 0 0 0 0 0 -1.4121 -3.5044 -0.9056 C 0 0 0 0 0 0 -0.5992 -2.5758 -0.0919 C 0 0 0 0 0 0 -1.1271 -1.3134 0.2664 C 0 0 0 0 0 0 -0.3707 -0.4116 1.0389 C 0 0 0 0 0 0 0.9198 -0.7696 1.4696 C 0 0 0 0 0 0 1.4514 -2.0265 1.1253 C 0 0 0 0 0 0 0.7018 -2.9306 0.3472 C 0 0 0 0 0 0 1.2772 -4.1272 0.0204 O 0 0 0 0 0 0 2.9114 4.0454 -3.9150 C 0 0 0 0 0 0 4.0779 3.3160 -3.4397 N 0 0 0 0 0 0 5.2669 3.8188 -3.0646 C 0 0 0 0 0 0 5.5257 5.2077 -3.0759 C 0 0 0 0 0 0 6.7822 5.6981 -2.6696 C 0 0 0 0 0 0 7.7870 4.8059 -2.2497 C 0 0 0 0 0 0 7.5336 3.4212 -2.2378 C 0 0 0 0 0 0 6.2777 2.9301 -2.6444 C 0 0 0 0 0 0 3.8641 0.3523 -0.4440 H 0 0 0 0 0 0 3.9424 2.1927 -0.6118 H 0 0 0 0 0 0 1.6219 0.3359 -1.3613 H 0 0 0 0 0 0 1.9698 3.4139 -1.4314 H 0 0 0 0 0 0 0.4604 2.5903 -1.1269 H 0 0 0 0 0 0 -2.2336 0.2093 -4.9372 H 0 0 0 0 0 0 -0.6145 -0.4637 -4.9515 H 0 0 0 0 0 0 -0.9981 -1.4351 -2.1206 H 0 0 0 0 0 0 -1.6114 -4.4884 -0.4799 H 0 0 0 0 0 0 -2.1229 -1.0335 -0.0498 H 0 0 0 0 0 0 -0.7831 0.5514 1.3055 H 0 0 0 0 0 0 1.5036 -0.0816 2.0645 H 0 0 0 0 0 0 2.4433 -2.2988 1.4566 H 0 0 0 0 0 0 0.7829 -4.6418 -0.6008 H 0 0 0 0 0 0 3.1544 4.5315 -4.8612 H 0 0 0 0 0 0 2.6482 4.8345 -3.2101 H 0 0 0 0 0 0 3.9808 2.3101 -3.4658 H 0 0 0 0 0 0 4.7738 5.9128 -3.3962 H 0 0 0 0 0 0 6.9749 6.7609 -2.6823 H 0 0 0 0 0 0 8.7512 5.1830 -1.9396 H 0 0 0 0 0 0 8.3033 2.7340 -1.9184 H 0 0 0 0 0 0 6.1013 1.8645 -2.6293 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03973160 > 8.2773 > 7.48168e-05 > 1 > ZINC03973160-1793 $$$$ ZINC03973231 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.1253 -1.7548 -4.3870 C 0 0 0 0 0 0 1.0236 -1.6796 -3.5761 C 0 0 0 0 0 0 1.0570 -0.7843 -2.4910 C 0 0 0 0 0 0 -0.0618 0.0239 -2.2256 C 0 0 0 0 0 0 -1.2408 -0.0292 -3.0310 C 0 0 0 0 0 0 -1.2423 -0.9367 -4.1180 C 0 0 0 0 0 0 -2.1618 0.9345 -2.4936 C 0 0 0 0 0 0 -1.5824 1.4967 -1.3810 C 0 0 0 0 0 0 -0.3070 0.9745 -1.2513 N 0 0 0 0 0 0 0.3457 1.2906 -0.5440 H 0 0 0 0 0 0 -3.4990 1.2308 -3.0577 C 0 0 0 0 0 0 -4.0482 2.3980 -3.1109 N 0 0 0 0 0 0 -3.3040 3.4541 -2.7122 N 0 0 0 0 0 0 -3.7292 4.6948 -2.4545 C 0 0 0 0 0 0 -4.8277 5.1480 -2.7715 O 0 0 0 0 0 0 -2.7293 5.5007 -1.7286 C 0 0 0 0 0 0 -2.6688 6.8302 -1.4163 C 0 0 0 0 0 0 -1.4670 7.0150 -0.6707 C 0 0 0 0 0 0 -0.8740 5.7820 -0.5715 C 0 0 0 0 0 0 -1.6366 4.8621 -1.2196 O 0 0 0 0 0 0 0.3580 5.3144 0.0988 C 0 0 0 0 0 0 0.6292 4.1126 0.1455 O 0 0 0 0 0 0 1.1231 6.2744 0.6350 N 0 0 0 0 0 0 2.3029 6.0622 1.2696 N 0 0 0 0 0 0 2.8982 7.0602 1.8269 C 0 0 0 0 0 0 2.3280 8.4099 1.9864 C 0 0 0 0 0 0 1.0602 8.7176 2.4121 C 0 0 0 0 0 0 0.9471 10.0997 2.4389 N 0 0 0 0 0 0 0.1151 10.5900 2.7362 H 0 0 0 0 0 0 2.1358 10.7012 2.0631 C 0 0 0 0 0 0 3.0436 9.6371 1.7764 C 0 0 0 0 0 0 4.3522 9.9923 1.3698 C 0 0 0 0 0 0 4.7372 11.3441 1.2537 C 0 0 0 0 0 0 3.8198 12.3727 1.5421 C 0 0 0 0 0 0 2.5118 12.0505 1.9491 C 0 0 0 0 0 0 -0.1482 -2.4409 -5.2226 H 0 0 0 0 0 0 1.8784 -2.3068 -3.7885 H 0 0 0 0 0 0 1.9358 -0.7203 -1.8674 H 0 0 0 0 0 0 -2.1121 -0.9998 -4.7540 H 0 0 0 0 0 0 -1.9527 2.2348 -0.6805 H 0 0 0 0 0 0 -4.0545 0.3895 -3.4735 H 0 0 0 0 0 0 -2.3558 3.2251 -2.4462 H 0 0 0 0 0 0 -3.4104 7.5666 -1.6926 H 0 0 0 0 0 0 -1.0942 7.9386 -0.2534 H 0 0 0 0 0 0 0.8471 7.2411 0.5548 H 0 0 0 0 0 0 3.9069 6.9023 2.2108 H 0 0 0 0 0 0 0.2471 8.0691 2.7133 H 0 0 0 0 0 0 5.0665 9.2157 1.1409 H 0 0 0 0 0 0 5.7419 11.5937 0.9405 H 0 0 0 0 0 0 4.1213 13.4074 1.4512 H 0 0 0 0 0 0 1.8079 12.8378 2.1727 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC03973231 > 44.4447 > 7.21829e-05 > 1 > ZINC03973231-1794 $$$$ ZINC03973270 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.5124 1.1975 -2.4577 C 0 0 0 0 0 0 0.0484 -0.1390 -3.0073 C 0 0 0 0 0 0 -1.2044 -0.6482 -3.0231 C 0 0 0 0 0 0 -1.4563 -2.0047 -3.5451 C 0 0 0 0 0 0 -2.5519 -2.2501 -4.4048 C 0 0 0 0 0 0 -2.7913 -3.5425 -4.9111 C 0 0 0 0 0 0 -1.9349 -4.6046 -4.5652 C 0 0 0 0 0 0 -0.8380 -4.3711 -3.7148 C 0 0 0 0 0 0 -0.5996 -3.0776 -3.2102 C 0 0 0 0 0 0 -2.3532 -0.0245 -2.5540 N 0 0 0 0 0 0 -2.4768 1.3518 -2.4231 N 0 0 0 0 0 0 -3.6766 1.9402 -2.4665 C 0 0 0 0 0 0 -4.7217 1.2970 -2.5683 O 0 0 0 0 0 0 -3.6802 3.4341 -2.3100 C 0 0 0 0 0 0 -2.6284 4.2273 -2.8257 C 0 0 0 0 0 0 -2.6564 5.6294 -2.6836 C 0 0 0 0 0 0 -3.7366 6.2607 -2.0238 C 0 0 0 0 0 0 -4.8006 5.4702 -1.5393 C 0 0 0 0 0 0 -4.7725 4.0688 -1.6809 C 0 0 0 0 0 0 -3.7932 7.7544 -1.8778 C 0 0 0 0 0 0 -4.8631 8.3633 -1.8700 O 0 0 0 0 0 0 -2.6189 8.3672 -1.6887 N 0 0 0 0 0 0 -2.5592 9.7464 -1.5094 N 0 0 0 0 0 0 -1.3772 10.4590 -1.3870 C 0 0 0 0 0 0 -0.1511 9.8915 -1.3851 C 0 0 0 0 0 0 1.1787 10.6111 -1.2597 C 0 0 0 0 0 0 -1.6044 11.9018 -1.2109 C 0 0 0 0 0 0 -1.1881 12.5580 -0.0324 C 0 0 0 0 0 0 -1.4265 13.9356 0.1403 C 0 0 0 0 0 0 -2.0894 14.6666 -0.8640 C 0 0 0 0 0 0 -2.5145 14.0181 -2.0393 C 0 0 0 0 0 0 -2.2749 12.6404 -2.2098 C 0 0 0 0 0 0 1.5623 1.1255 -2.1725 H 0 0 0 0 0 0 0.4209 1.9763 -3.2149 H 0 0 0 0 0 0 -0.0385 1.4852 -1.5631 H 0 0 0 0 0 0 0.8405 -0.7310 -3.4451 H 0 0 0 0 0 0 -3.2103 -1.4425 -4.6917 H 0 0 0 0 0 0 -3.6311 -3.7175 -5.5680 H 0 0 0 0 0 0 -2.1184 -5.5963 -4.9530 H 0 0 0 0 0 0 -0.1795 -5.1846 -3.4471 H 0 0 0 0 0 0 0.2408 -2.9146 -2.5513 H 0 0 0 0 0 0 -3.2389 -0.5179 -2.6143 H 0 0 0 0 0 0 -1.6158 1.8626 -2.3067 H 0 0 0 0 0 0 -1.8022 3.7705 -3.3515 H 0 0 0 0 0 0 -1.8515 6.2146 -3.1047 H 0 0 0 0 0 0 -5.6467 5.9425 -1.0585 H 0 0 0 0 0 0 -5.5971 3.4767 -1.3075 H 0 0 0 0 0 0 -1.7483 7.8651 -1.6306 H 0 0 0 0 0 0 -3.4572 10.2207 -1.4717 H 0 0 0 0 0 0 -0.0555 8.8214 -1.4805 H 0 0 0 0 0 0 1.0768 11.6947 -1.3120 H 0 0 0 0 0 0 1.6560 10.3561 -0.3136 H 0 0 0 0 0 0 1.8413 10.3052 -2.0693 H 0 0 0 0 0 0 -0.6843 11.9996 0.7432 H 0 0 0 0 0 0 -1.1024 14.4301 1.0445 H 0 0 0 0 0 0 -2.2731 15.7233 -0.7324 H 0 0 0 0 0 0 -3.0245 14.5767 -2.8107 H 0 0 0 0 0 0 -2.6012 12.1490 -3.1152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03973270 > 17.5149 > 0.000137737 > 1 > ZINC03973270-1795 $$$$ ZINC03973373 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.6003 -1.7505 2.6601 C 0 0 0 0 0 0 0.7567 -1.3542 2.7519 C 0 0 0 0 0 0 1.2076 -0.1677 2.1292 C 0 0 0 0 0 0 0.2762 0.6088 1.4173 C 0 0 0 0 0 0 -1.0605 0.2110 1.3316 C 0 0 0 0 0 0 -1.5301 -0.9646 1.9428 C 0 0 0 0 0 0 -1.7538 1.2060 0.5462 C 0 0 0 0 0 0 -3.0045 1.2460 0.2075 N 0 0 0 0 0 0 -3.4937 2.2952 -0.4954 N 0 0 2 0 0 0 -4.5135 1.9906 -1.4869 C 0 0 2 0 0 0 -4.5319 0.9117 -1.6562 H 0 0 0 0 0 0 -4.2125 2.6823 -2.8300 C 0 0 0 0 0 0 -3.5425 3.9061 -2.5556 O 0 0 0 0 0 0 -3.1343 4.6200 -3.7187 C 0 0 0 0 0 0 -2.2522 5.7969 -3.2912 C 0 0 0 0 0 0 -1.5918 6.4179 -4.1222 O 0 0 0 0 0 0 -2.2452 6.0655 -1.9792 N 0 0 0 0 0 0 -1.4608 6.9829 -1.3586 N 0 0 0 0 0 0 -1.4660 7.0823 -0.0683 C 0 0 0 0 0 0 -0.7085 7.9777 0.7744 C 0 0 0 0 0 0 0.2227 8.9783 0.4462 C 0 0 0 0 0 0 0.8126 9.7016 1.5071 C 0 0 0 0 0 0 0.4675 9.4166 2.8513 C 0 0 0 0 0 0 -0.4719 8.4056 3.1586 C 0 0 0 0 0 0 -1.0547 7.6905 2.0973 C 0 0 0 0 0 0 -1.9937 6.6640 2.1919 N 0 0 0 0 0 0 -2.2029 6.3492 0.9833 C 0 0 0 0 0 0 -3.0716 5.3615 0.5871 O 0 0 0 0 0 0 -5.7949 2.3344 -1.0332 O 0 0 0 0 0 0 -0.6120 2.1072 0.2665 C 0 0 0 0 0 0 0.5226 1.8010 0.7376 N 0 0 0 0 0 0 -0.8453 3.2215 -0.5042 O 0 0 0 0 0 0 -0.9275 -2.6606 3.1424 H 0 0 0 0 0 0 1.4566 -1.9651 3.3038 H 0 0 0 0 0 0 2.2423 0.1360 2.1977 H 0 0 0 0 0 0 -2.5687 -1.2518 1.8634 H 0 0 0 0 0 0 -2.7931 2.9562 -0.8416 H 0 0 0 0 0 0 -3.5461 2.0459 -3.4145 H 0 0 0 0 0 0 -5.1172 2.8357 -3.4211 H 0 0 0 0 0 0 -2.5592 3.9774 -4.3869 H 0 0 0 0 0 0 -4.0022 4.9896 -4.2660 H 0 0 0 0 0 0 -2.8307 5.4922 -1.3789 H 0 0 0 0 0 0 0.4743 9.1836 -0.5847 H 0 0 0 0 0 0 1.5320 10.4784 1.2904 H 0 0 0 0 0 0 0.9266 9.9784 3.6521 H 0 0 0 0 0 0 -0.7364 8.1873 4.1831 H 0 0 0 0 0 0 -3.4278 5.0375 1.4010 H 0 0 0 0 0 0 -5.7467 2.3602 -0.0898 H 0 0 0 0 0 0 0.0132 3.6082 -0.5947 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 49 1 0 0 0 M END > ZINC03973373 > 10_S_29_9_12_11 > 73.7556 > 0.000148039 > 1 > 9_S_8_10_37 > 10_S_29_9_12_11 > 9_S_8_10_37 > 10_S_29_9_12_11 > ZINC03973373-1796 $$$$ ZINC03974415 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.9798 -1.5195 0.5768 C 0 0 0 0 0 0 3.0503 -0.3309 0.7105 C 0 0 0 0 0 0 3.5731 0.9775 0.7210 C 0 0 0 0 0 0 2.7092 2.0825 0.8462 C 0 0 0 0 0 0 1.3131 1.8948 0.9472 C 0 0 0 0 0 0 0.7959 0.5773 0.9543 C 0 0 0 0 0 0 1.6602 -0.5283 0.8303 C 0 0 0 0 0 0 0.4081 3.0862 1.0824 C 0 0 0 0 0 0 0.8191 4.1294 1.5940 O 0 0 0 0 0 0 -0.7801 2.9507 0.4759 N 0 0 0 0 0 0 -1.8721 3.8464 0.4885 C 0 0 0 0 0 0 -2.0721 4.7419 1.4630 N 0 0 0 0 0 0 -3.2219 5.4862 1.2569 N 0 0 0 0 0 0 -3.8657 5.1326 0.1377 C 0 0 0 0 0 0 -3.1149 3.8083 -0.7517 S 0 0 0 0 0 0 -5.1009 5.8407 -0.3300 C 0 0 0 0 0 0 -4.7512 6.9518 -1.3328 C 0 0 0 0 0 0 -5.6405 7.3940 -2.0586 O 0 0 0 0 0 0 -3.4840 7.3964 -1.3798 N 0 0 0 0 0 0 -3.0069 8.3130 -2.2566 N 0 0 0 0 0 0 -1.7355 8.3389 -2.4664 C 0 0 0 0 0 0 -0.7776 7.4078 -1.8444 C 0 0 0 0 0 0 -0.4473 7.3151 -0.5131 C 0 0 0 0 0 0 0.4407 6.2581 -0.3836 N 0 0 0 0 0 0 0.7745 5.9114 0.5141 H 0 0 0 0 0 0 0.7228 5.6827 -1.6083 C 0 0 0 0 0 0 -0.0536 6.3992 -2.5650 C 0 0 0 0 0 0 0.0324 5.9805 -3.9148 C 0 0 0 0 0 0 0.8590 4.9019 -4.2927 C 0 0 0 0 0 0 1.6204 4.2169 -3.3264 C 0 0 0 0 0 0 1.5509 4.6082 -1.9770 C 0 0 0 0 0 0 -0.8829 8.1150 0.6739 C 0 0 0 0 0 0 4.9530 -1.3042 1.0191 H 0 0 0 0 0 0 3.5694 -2.3949 1.0811 H 0 0 0 0 0 0 4.1272 -1.7658 -0.4749 H 0 0 0 0 0 0 4.6384 1.1404 0.6390 H 0 0 0 0 0 0 3.1229 3.0814 0.8652 H 0 0 0 0 0 0 -0.2631 0.3973 1.0690 H 0 0 0 0 0 0 1.2527 -1.5293 0.8354 H 0 0 0 0 0 0 -0.8904 2.1202 -0.0802 H 0 0 0 0 0 0 -5.7744 5.1242 -0.7995 H 0 0 0 0 0 0 -5.6227 6.2758 0.5224 H 0 0 0 0 0 0 -2.7791 6.9799 -0.7834 H 0 0 0 0 0 0 -1.3408 9.0654 -3.1771 H 0 0 0 0 0 0 -0.5484 6.4958 -4.6653 H 0 0 0 0 0 0 0.9121 4.6018 -5.3305 H 0 0 0 0 0 0 2.2588 3.3953 -3.6213 H 0 0 0 0 0 0 2.1380 4.0929 -1.2324 H 0 0 0 0 0 0 -1.7689 8.7123 0.4588 H 0 0 0 0 0 0 -1.1174 7.4680 1.5199 H 0 0 0 0 0 0 -0.0934 8.7983 0.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03974415 > -4.70307 > 8.85119e-05 > 1 > ZINC03974415-1797 $$$$ ZINC03974432 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4401 -2.7789 1.4700 C 0 0 0 0 0 0 0.6403 -1.5608 1.0565 C 0 0 0 0 0 0 1.2765 -0.3108 0.9197 C 0 0 0 0 0 0 0.5320 0.8235 0.5422 C 0 0 0 0 0 0 -0.8528 0.7195 0.2872 C 0 0 0 0 0 0 -1.4901 -0.5340 0.4454 C 0 0 0 0 0 0 -0.7455 -1.6684 0.8240 C 0 0 0 0 0 0 -1.6316 1.9405 -0.1073 C 0 0 0 0 0 0 -1.3031 3.0565 0.2994 O 0 0 0 0 0 0 -2.5915 1.7170 -1.0159 N 0 0 0 0 0 0 -3.5093 2.6574 -1.5282 C 0 0 0 0 0 0 -4.0333 3.6324 -0.7772 N 0 0 0 0 0 0 -4.8829 4.4467 -1.5063 N 0 0 0 0 0 0 -4.9793 4.0668 -2.7869 C 0 0 0 0 0 0 -4.0796 2.6048 -3.1879 S 0 0 0 0 0 0 -5.7605 4.8522 -3.7917 C 0 0 0 0 0 0 -4.8271 5.8469 -4.4923 C 0 0 0 0 0 0 -4.9024 5.9788 -5.7130 O 0 0 0 0 0 0 -3.9616 6.5374 -3.7296 N 0 0 0 0 0 0 -3.0811 7.4579 -4.1964 N 0 0 0 0 0 0 -2.1243 7.8565 -3.4285 C 0 0 0 0 0 0 -1.7571 7.2524 -2.1348 C 0 0 0 0 0 0 -1.7156 5.9133 -1.8448 C 0 0 0 0 0 0 -1.3257 5.7725 -0.5239 N 0 0 0 0 0 0 -1.2722 4.8652 -0.0547 H 0 0 0 0 0 0 -1.0654 7.0041 0.0476 C 0 0 0 0 0 0 -1.3219 7.9732 -0.9705 C 0 0 0 0 0 0 -1.1202 9.3342 -0.6358 C 0 0 0 0 0 0 -0.6850 9.7116 0.6519 C 0 0 0 0 0 0 -0.4440 8.7339 1.6366 C 0 0 0 0 0 0 -0.6357 7.3732 1.3335 C 0 0 0 0 0 0 1.4616 -2.8630 2.5568 H 0 0 0 0 0 0 1.0022 -3.6908 1.0631 H 0 0 0 0 0 0 2.4673 -2.7106 1.1106 H 0 0 0 0 0 0 2.3362 -0.2140 1.1089 H 0 0 0 0 0 0 1.0281 1.7798 0.4473 H 0 0 0 0 0 0 -2.5552 -0.6365 0.2963 H 0 0 0 0 0 0 -1.2437 -2.6200 0.9450 H 0 0 0 0 0 0 -2.6185 0.7923 -1.4108 H 0 0 0 0 0 0 -6.2036 4.1750 -4.5219 H 0 0 0 0 0 0 -6.5704 5.3907 -3.2993 H 0 0 0 0 0 0 -3.9151 6.3697 -2.7303 H 0 0 0 0 0 0 -1.5281 8.7074 -3.7596 H 0 0 0 0 0 0 -1.9373 5.0544 -2.4610 H 0 0 0 0 0 0 -1.3084 10.0953 -1.3775 H 0 0 0 0 0 0 -0.5390 10.7569 0.8871 H 0 0 0 0 0 0 -0.1135 9.0279 2.6231 H 0 0 0 0 0 0 -0.4546 6.6160 2.0815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03974432 > -2.61495 > 7.63962e-05 > 1 > ZINC03974432-1798 $$$$ ZINC03974642 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.8753 -4.6269 -1.6957 C 0 0 0 0 0 0 -1.4977 -4.1128 -0.5259 O 0 0 0 0 0 0 -1.8268 -4.9892 0.4907 C 0 0 0 0 0 0 -1.7090 -6.3973 0.3494 C 0 0 0 0 0 0 -2.0383 -7.2601 1.4097 C 0 0 0 0 0 0 -2.4892 -6.7301 2.6283 C 0 0 0 0 0 0 -2.6130 -5.3374 2.7765 C 0 0 0 0 0 0 -2.2925 -4.4494 1.7228 C 0 0 0 0 0 0 -2.4639 -2.9945 1.9468 C 0 0 0 0 0 0 -3.0509 -2.1284 1.0040 C 0 0 0 0 0 0 -3.1517 -0.7851 1.3610 C 0 0 0 0 0 0 -2.7266 -0.3307 2.5496 N 0 0 0 0 0 0 -2.2159 -1.2365 3.3653 C 0 0 0 0 0 0 -2.0604 -2.5222 3.1449 N 0 0 0 0 0 0 -1.8000 -0.7907 4.5777 N 0 0 0 0 0 0 -3.7066 0.0944 0.5030 N 0 0 0 0 0 0 -4.0487 1.3926 0.5863 C 0 0 0 0 0 0 -3.1867 2.3327 1.1942 C 0 0 0 0 0 0 -3.5514 3.6909 1.2706 C 0 0 0 0 0 0 -4.7873 4.1116 0.7414 C 0 0 0 0 0 0 -5.6651 3.1797 0.1236 C 0 0 0 0 0 0 -5.2792 1.8214 0.0452 C 0 0 0 0 0 0 -6.9024 3.6421 -0.3982 C 0 0 0 0 0 0 -7.2126 5.0122 -0.2941 C 0 0 0 0 0 0 -6.3084 5.8958 0.3316 C 0 0 0 0 0 0 -6.5469 7.3401 0.4818 C 0 0 0 0 0 0 -7.0249 8.1039 -0.6067 C 0 0 0 0 0 0 -7.2543 9.4870 -0.4714 C 0 0 0 0 0 0 -7.0124 10.1231 0.7597 C 0 0 0 0 0 0 -6.5438 9.3742 1.8544 C 0 0 0 0 0 0 -6.3135 7.9915 1.7154 C 0 0 0 0 0 0 -7.7872 2.8172 -0.9900 N 0 0 0 0 0 0 -0.6123 -3.8001 -2.3554 H 0 0 0 0 0 0 0.0453 -5.1621 -1.4581 H 0 0 0 0 0 0 -1.5463 -5.2861 -2.2479 H 0 0 0 0 0 0 -1.3638 -6.8496 -0.5675 H 0 0 0 0 0 0 -1.9403 -8.3296 1.2887 H 0 0 0 0 0 0 -2.7385 -7.3880 3.4489 H 0 0 0 0 0 0 -2.9592 -4.9353 3.7181 H 0 0 0 0 0 0 -3.3826 -2.5172 0.0532 H 0 0 0 0 0 0 -1.6723 0.1985 4.6937 H 0 0 0 0 0 0 -1.2254 -1.4207 5.1139 H 0 0 0 0 0 0 -4.0630 -0.3873 -0.3066 H 0 0 0 0 0 0 -2.2392 2.0094 1.6073 H 0 0 0 0 0 0 -2.8626 4.3732 1.7472 H 0 0 0 0 0 0 -5.9354 1.1027 -0.4185 H 0 0 0 0 0 0 -8.1457 5.4019 -0.6783 H 0 0 0 0 0 0 -7.2114 7.6362 -1.5632 H 0 0 0 0 0 0 -7.6164 10.0635 -1.3118 H 0 0 0 0 0 0 -7.1911 11.1847 0.8653 H 0 0 0 0 0 0 -6.3683 9.8639 2.8026 H 0 0 0 0 0 0 -5.9726 7.4352 2.5768 H 0 0 0 0 0 0 -8.6959 3.1370 -1.3005 H 0 0 0 0 0 0 -7.6870 1.8121 -0.9701 H 0 0 0 0 0 0 -5.1462 5.4094 0.8160 N 0 3 0 0 0 0 -4.5072 6.0767 1.2482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 55 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03974642 > -100.711 > 9.35167e-05 > 1 > ZINC03974642-1799 $$$$ ZINC03974850 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.1711 -1.3987 -3.1383 C 0 0 0 0 0 0 -2.6200 -0.8695 -1.9579 C 0 0 0 0 0 0 -3.2842 0.1685 -1.2798 C 0 0 0 0 0 0 -4.4974 0.6857 -1.7741 C 0 0 0 0 0 0 -5.0631 0.1573 -2.9702 C 0 0 0 0 0 0 -4.3847 -0.8880 -3.6376 C 0 0 0 0 0 0 -6.3373 0.6213 -3.5586 C 0 0 0 0 0 0 -6.9788 1.6413 -3.1118 N 0 0 0 0 0 0 -8.1689 1.9343 -3.6813 N 0 0 0 0 0 0 -8.9786 2.9151 -3.2573 C 0 0 0 0 0 0 -8.6851 3.6867 -2.3463 O 0 0 0 0 0 0 -10.3332 3.0415 -3.9560 C 0 0 0 0 0 0 -10.9884 1.4511 -4.5777 S 0 0 0 0 0 0 -12.7894 1.7667 -4.5529 C 0 0 0 0 0 0 -13.4137 1.8683 -3.1567 C 0 0 0 0 0 0 -14.5534 2.3090 -3.0309 O 0 0 0 0 0 0 -12.6567 1.4669 -2.1247 N 0 0 0 0 0 0 -12.9801 1.6264 -0.8161 N 0 0 0 0 0 0 -12.0968 1.3868 0.0930 C 0 0 0 0 0 0 -10.7446 0.8320 -0.1291 C 0 0 0 0 0 0 -9.6445 1.5388 0.4027 C 0 0 0 0 0 0 -8.3333 1.0502 0.2460 C 0 0 0 0 0 0 -8.1111 -0.1581 -0.4383 C 0 0 0 0 0 0 -9.1990 -0.8720 -0.9737 C 0 0 0 0 0 0 -10.5126 -0.3883 -0.8187 C 0 0 0 0 0 0 -11.5368 -1.1297 -1.3386 O 0 0 0 0 0 0 -5.0920 1.6871 -1.0589 O 0 0 0 0 0 0 -2.6627 -2.1969 -3.6604 H 0 0 0 0 0 0 -1.6892 -1.2578 -1.5700 H 0 0 0 0 0 0 -2.8611 0.5736 -0.3717 H 0 0 0 0 0 0 -4.7911 -1.3102 -4.5454 H 0 0 0 0 0 0 -6.7368 0.0570 -4.4031 H 0 0 0 0 0 0 -8.4959 1.3171 -4.4122 H 0 0 0 0 0 0 -11.0303 3.4818 -3.2428 H 0 0 0 0 0 0 -10.2466 3.7474 -4.7821 H 0 0 0 0 0 0 -13.0032 2.6828 -5.1043 H 0 0 0 0 0 0 -13.2910 0.9567 -5.0827 H 0 0 0 0 0 0 -11.7316 1.1037 -2.3213 H 0 0 0 0 0 0 -12.3601 1.6263 1.1239 H 0 0 0 0 0 0 -9.7977 2.4719 0.9265 H 0 0 0 0 0 0 -7.4960 1.6047 0.6474 H 0 0 0 0 0 0 -7.1039 -0.5321 -0.5553 H 0 0 0 0 0 0 -9.0258 -1.8014 -1.4964 H 0 0 0 0 0 0 -12.3938 -0.7821 -1.1222 H 0 0 0 0 0 0 -5.8652 2.0209 -1.5064 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03974850 > 29.8137 > 0.000120695 > 1 > ZINC03974850-1800 $$$$ ZINC03974853 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -8.3651 1.0317 0.2498 C 0 0 0 0 0 0 -8.1353 -0.1716 -0.4408 C 0 0 0 0 0 0 -9.2169 -0.8802 -0.9955 C 0 0 0 0 0 0 -10.5320 -0.3965 -0.8536 C 0 0 0 0 0 0 -10.7717 0.8186 -0.1575 C 0 0 0 0 0 0 -9.6778 1.5204 0.3935 C 0 0 0 0 0 0 -12.1261 1.3733 0.0511 C 0 0 0 0 0 0 -12.9971 1.6210 -0.8677 N 0 0 0 0 0 0 -12.6568 1.4711 -2.1731 N 0 0 0 0 0 0 -13.3997 1.8815 -3.2117 C 0 0 0 0 0 0 -14.5403 2.3231 -3.0975 O 0 0 0 0 0 0 -12.7572 1.7900 -4.6004 C 0 0 0 0 0 0 -10.9564 1.4722 -4.6040 S 0 0 0 0 0 0 -10.3076 3.0570 -3.9614 C 0 0 0 0 0 0 -8.9622 2.9236 -3.2465 C 0 0 0 0 0 0 -8.6793 3.6882 -2.3262 O 0 0 0 0 0 0 -8.1482 1.9452 -3.6677 N 0 0 0 0 0 0 -6.9657 1.6465 -3.0853 N 0 0 0 0 0 0 -6.3196 0.6292 -3.5317 C 0 0 0 0 0 0 -5.0536 0.1593 -2.9306 C 0 0 0 0 0 0 -4.3679 -0.8818 -3.5972 C 0 0 0 0 0 0 -3.1614 -1.3979 -3.0862 C 0 0 0 0 0 0 -2.6251 -0.8786 -1.8946 C 0 0 0 0 0 0 -3.2968 0.1549 -1.2171 C 0 0 0 0 0 0 -4.5030 0.6774 -1.7231 C 0 0 0 0 0 0 -5.1057 1.6739 -1.0078 O 0 0 0 0 0 0 -11.5502 -1.1327 -1.3924 O 0 0 0 0 0 0 -7.5326 1.5823 0.6660 H 0 0 0 0 0 0 -7.1270 -0.5456 -0.5478 H 0 0 0 0 0 0 -9.0380 -1.8058 -1.5231 H 0 0 0 0 0 0 -9.8369 2.4496 0.9223 H 0 0 0 0 0 0 -12.4026 1.6051 1.0803 H 0 0 0 0 0 0 -11.7297 1.1082 -2.3603 H 0 0 0 0 0 0 -12.9627 2.7106 -5.1474 H 0 0 0 0 0 0 -13.2527 0.9848 -5.1430 H 0 0 0 0 0 0 -11.0133 3.4925 -3.2538 H 0 0 0 0 0 0 -10.2097 3.7693 -4.7808 H 0 0 0 0 0 0 -8.4664 1.3340 -4.4073 H 0 0 0 0 0 0 -6.7089 0.0719 -4.3855 H 0 0 0 0 0 0 -4.7629 -1.2963 -4.5135 H 0 0 0 0 0 0 -2.6473 -2.1926 -3.6079 H 0 0 0 0 0 0 -1.6999 -1.2711 -1.4978 H 0 0 0 0 0 0 -2.8852 0.5523 -0.3004 H 0 0 0 0 0 0 -5.8726 2.0122 -1.4627 H 0 0 0 0 0 0 -12.4096 -0.7859 -1.1843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03974853 > 29.8141 > 8.08726e-05 > 1 > ZINC03974853-1801 $$$$ ZINC03974857 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.6620 5.9013 8.0984 C 0 0 0 0 0 0 -1.7309 4.4967 8.0760 C 0 0 0 0 0 0 -0.5679 3.7398 7.8414 C 0 0 0 0 0 0 0.6680 4.3819 7.6185 C 0 0 0 0 0 0 0.7427 5.7989 7.6166 C 0 0 0 0 0 0 -0.4308 6.5466 7.8761 C 0 0 0 0 0 0 2.0367 6.4847 7.3950 C 0 0 0 0 0 0 2.2430 7.5118 6.6406 N 0 0 0 0 0 0 1.2556 7.9665 5.8277 N 0 0 0 0 0 0 1.3397 9.0779 5.0827 C 0 0 0 0 0 0 2.3184 9.8234 5.0805 O 0 0 0 0 0 0 0.1235 9.3982 4.2094 C 0 0 0 0 0 0 -0.0798 10.9091 3.9935 C 0 0 0 0 0 0 -1.3360 11.2230 3.1655 C 0 0 0 0 0 0 -1.5381 12.7339 2.9492 C 0 0 0 0 0 0 -2.7518 13.0541 2.0726 C 0 0 0 0 0 0 -3.7369 12.3174 2.0824 O 0 0 0 0 0 0 -2.6632 14.1594 1.3187 N 0 0 0 0 0 0 -3.6431 14.5958 0.4851 N 0 0 0 0 0 0 -3.4505 15.6471 -0.2355 C 0 0 0 0 0 0 -2.1901 16.4111 -0.3293 C 0 0 0 0 0 0 -0.9938 15.7506 -0.6945 C 0 0 0 0 0 0 0.2142 16.4647 -0.8089 C 0 0 0 0 0 0 0.2344 17.8505 -0.5670 C 0 0 0 0 0 0 -0.9524 18.5190 -0.2127 C 0 0 0 0 0 0 -2.1632 17.8094 -0.0922 C 0 0 0 0 0 0 -3.2823 18.5061 0.2724 O 0 0 0 0 0 0 1.7776 3.6134 7.3991 O 0 0 0 0 0 0 -2.5510 6.4839 8.2957 H 0 0 0 0 0 0 -2.6745 3.9989 8.2493 H 0 0 0 0 0 0 -0.6367 2.6619 7.8376 H 0 0 0 0 0 0 -0.3866 7.6257 7.9238 H 0 0 0 0 0 0 2.8977 6.0697 7.9203 H 0 0 0 0 0 0 0.4262 7.3941 5.7903 H 0 0 0 0 0 0 0.2569 8.8996 3.2491 H 0 0 0 0 0 0 -0.7702 8.9726 4.6668 H 0 0 0 0 0 0 -0.1446 11.4083 4.9617 H 0 0 0 0 0 0 0.7978 11.3249 3.4952 H 0 0 0 0 0 0 -1.2709 10.7232 2.1976 H 0 0 0 0 0 0 -2.2137 10.8075 3.6639 H 0 0 0 0 0 0 -1.6732 13.2324 3.9094 H 0 0 0 0 0 0 -0.6427 13.1588 2.4943 H 0 0 0 0 0 0 -1.8296 14.7269 1.3546 H 0 0 0 0 0 0 -4.2905 16.0154 -0.8254 H 0 0 0 0 0 0 -1.0031 14.6896 -0.9037 H 0 0 0 0 0 0 1.1232 15.9519 -1.0910 H 0 0 0 0 0 0 1.1583 18.4039 -0.6570 H 0 0 0 0 0 0 -0.9341 19.5838 -0.0286 H 0 0 0 0 0 0 -4.0318 17.9654 0.4728 H 0 0 0 0 0 0 1.6145 2.6830 7.4125 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03974857 > 35.6362 > 0.000102983 > 1 > ZINC03974857-1802 $$$$ ZINC03974860 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.1686 1.3574 5.8689 C 0 0 0 0 0 0 0.3794 2.7205 6.1412 C 0 0 0 0 0 0 -0.6174 3.6597 5.8209 C 0 0 0 0 0 0 -1.8273 3.2478 5.2287 C 0 0 0 0 0 0 -2.0508 1.8687 4.9486 C 0 0 0 0 0 0 -1.0383 0.9378 5.2770 C 0 0 0 0 0 0 -3.2833 1.3342 4.3302 C 0 0 0 0 0 0 -4.2743 2.0774 3.9869 N 0 0 0 0 0 0 -5.3519 1.4778 3.4290 N 0 0 0 0 0 0 -6.4465 2.1439 3.0330 C 0 0 0 0 0 0 -6.5651 3.3638 3.1411 O 0 0 0 0 0 0 -7.5707 1.3023 2.4223 C 0 0 0 0 0 0 -8.9480 1.9877 2.4920 C 0 0 0 0 0 0 -10.0719 1.1132 1.9139 C 0 0 0 0 0 0 -11.4498 1.7970 1.9869 C 0 0 0 0 0 0 -12.5718 0.9648 1.3593 C 0 0 0 0 0 0 -12.4405 -0.2493 1.2091 O 0 0 0 0 0 0 -13.6725 1.6388 0.9963 N 0 0 0 0 0 0 -14.7661 1.0661 0.4290 N 0 0 0 0 0 0 -15.7647 1.8011 0.0767 C 0 0 0 0 0 0 -15.8161 3.2757 0.1387 C 0 0 0 0 0 0 -14.8231 4.0410 -0.5162 C 0 0 0 0 0 0 -14.8653 5.4481 -0.4860 C 0 0 0 0 0 0 -15.9084 6.1032 0.1939 C 0 0 0 0 0 0 -16.9068 5.3509 0.8405 C 0 0 0 0 0 0 -16.8677 3.9430 0.8177 C 0 0 0 0 0 0 -17.8534 3.2624 1.4778 O 0 0 0 0 0 0 -2.7480 4.2172 4.9462 O 0 0 0 0 0 0 0.9330 0.6338 6.1142 H 0 0 0 0 0 0 1.3032 3.0488 6.5953 H 0 0 0 0 0 0 -0.4554 4.7073 6.0302 H 0 0 0 0 0 0 -1.1786 -0.1145 5.0768 H 0 0 0 0 0 0 -3.3343 0.2565 4.1662 H 0 0 0 0 0 0 -5.3034 0.4768 3.3177 H 0 0 0 0 0 0 -7.3127 1.0938 1.3837 H 0 0 0 0 0 0 -7.6166 0.3429 2.9385 H 0 0 0 0 0 0 -9.1758 2.2392 3.5293 H 0 0 0 0 0 0 -8.9097 2.9349 1.9508 H 0 0 0 0 0 0 -9.8450 0.8643 0.8758 H 0 0 0 0 0 0 -10.1097 0.1648 2.4529 H 0 0 0 0 0 0 -11.7124 1.9926 3.0268 H 0 0 0 0 0 0 -11.4028 2.7629 1.4830 H 0 0 0 0 0 0 -13.7250 2.6351 1.1479 H 0 0 0 0 0 0 -16.6573 1.2960 -0.2941 H 0 0 0 0 0 0 -14.0294 3.5470 -1.0598 H 0 0 0 0 0 0 -14.1036 6.0250 -0.9917 H 0 0 0 0 0 0 -15.9476 7.1830 0.2170 H 0 0 0 0 0 0 -17.7075 5.8568 1.3609 H 0 0 0 0 0 0 -17.7060 2.3309 1.5485 H 0 0 0 0 0 0 -3.5352 3.8545 4.5492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03974860 > 28.8805 > 0.00010207 > 1 > ZINC03974860-1803 $$$$ ZINC03974864 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -14.8652 5.4481 -0.4861 C 0 0 0 0 0 0 -15.9081 6.1032 0.1940 C 0 0 0 0 0 0 -16.9065 5.3509 0.8407 C 0 0 0 0 0 0 -16.8675 3.9430 0.8177 C 0 0 0 0 0 0 -15.8161 3.2757 0.1385 C 0 0 0 0 0 0 -14.8230 4.0410 -0.5164 C 0 0 0 0 0 0 -15.7647 1.8012 0.0766 C 0 0 0 0 0 0 -14.7661 1.0661 0.4289 N 0 0 0 0 0 0 -13.6726 1.6388 0.9962 N 0 0 0 0 0 0 -12.5719 0.9648 1.3593 C 0 0 0 0 0 0 -12.4406 -0.2493 1.2092 O 0 0 0 0 0 0 -11.4499 1.7970 1.9868 C 0 0 0 0 0 0 -10.0720 1.1132 1.9139 C 0 0 0 0 0 0 -8.9480 1.9877 2.4920 C 0 0 0 0 0 0 -7.5708 1.3023 2.4223 C 0 0 0 0 0 0 -6.4465 2.1438 3.0329 C 0 0 0 0 0 0 -6.5651 3.3638 3.1410 O 0 0 0 0 0 0 -5.3519 1.4778 3.4290 N 0 0 0 0 0 0 -4.2744 2.0774 3.9869 N 0 0 0 0 0 0 -3.2834 1.3342 4.3302 C 0 0 0 0 0 0 -2.0509 1.8687 4.9486 C 0 0 0 0 0 0 -1.0384 0.9378 5.2771 C 0 0 0 0 0 0 0.1685 1.3574 5.8690 C 0 0 0 0 0 0 0.3793 2.7205 6.1413 C 0 0 0 0 0 0 -0.6174 3.6597 5.8208 C 0 0 0 0 0 0 -1.8274 3.2478 5.2287 C 0 0 0 0 0 0 -2.7481 4.2173 4.9461 O 0 0 0 0 0 0 -17.8532 3.2624 1.4780 O 0 0 0 0 0 0 -14.1034 6.0250 -0.9917 H 0 0 0 0 0 0 -15.9472 7.1830 0.2172 H 0 0 0 0 0 0 -17.7071 5.8568 1.3613 H 0 0 0 0 0 0 -14.0294 3.5470 -1.0600 H 0 0 0 0 0 0 -16.6573 1.2960 -0.2942 H 0 0 0 0 0 0 -13.7251 2.6351 1.1478 H 0 0 0 0 0 0 -11.7125 1.9927 3.0268 H 0 0 0 0 0 0 -11.4028 2.7629 1.4829 H 0 0 0 0 0 0 -9.8451 0.8642 0.8758 H 0 0 0 0 0 0 -10.1098 0.1648 2.4529 H 0 0 0 0 0 0 -9.1758 2.2393 3.5292 H 0 0 0 0 0 0 -8.9097 2.9348 1.9507 H 0 0 0 0 0 0 -7.3127 1.0937 1.3837 H 0 0 0 0 0 0 -7.6167 0.3429 2.9385 H 0 0 0 0 0 0 -5.3035 0.4767 3.3178 H 0 0 0 0 0 0 -3.3344 0.2565 4.1663 H 0 0 0 0 0 0 -1.1788 -0.1145 5.0770 H 0 0 0 0 0 0 0.9329 0.6338 6.1144 H 0 0 0 0 0 0 1.3032 3.0488 6.5953 H 0 0 0 0 0 0 -0.4555 4.7074 6.0301 H 0 0 0 0 0 0 -3.5352 3.8545 4.5491 H 0 0 0 0 0 0 -17.7058 2.3309 1.5486 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03974864 > 28.8808 > 0.000115115 > 1 > ZINC03974864-1804 $$$$ ZINC03974975 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.7023 3.6239 -4.6196 C 0 0 0 0 0 0 -5.1654 3.2740 -5.9007 C 0 0 0 0 0 0 -4.2639 3.2023 -6.9791 C 0 0 0 0 0 0 -2.8971 3.4933 -6.7869 C 0 0 0 0 0 0 -2.4254 3.8710 -5.5035 C 0 0 0 0 0 0 -3.3384 3.9100 -4.4224 C 0 0 0 0 0 0 -0.9943 4.1879 -5.2865 C 0 0 0 0 0 0 -0.5293 5.2007 -4.6340 N 0 0 0 0 0 0 -1.3805 6.1717 -4.2167 N 0 0 0 0 0 0 -1.0485 7.2055 -3.4305 C 0 0 0 0 0 0 0.0937 7.4470 -3.0458 O 0 0 0 0 0 0 -2.1910 8.1131 -3.0750 C 0 0 0 0 0 0 -1.9771 9.5028 -2.9565 C 0 0 0 0 0 0 -3.0323 10.3687 -2.5970 C 0 0 0 0 0 0 -4.3204 9.8304 -2.3691 C 0 0 0 0 0 0 -4.5531 8.4394 -2.4692 C 0 0 0 0 0 0 -3.4782 7.5897 -2.8144 C 0 0 0 0 0 0 -5.8973 7.8798 -2.2176 N 0 3 0 0 0 0 -6.7740 8.6394 -1.8188 O 0 0 0 0 0 0 -6.0707 6.6811 -2.4179 O 0 5 0 0 0 0 -2.7842 11.8466 -2.5029 C 0 0 0 0 0 0 -1.9874 12.4027 -3.2556 O 0 0 0 0 0 0 -3.4437 12.4684 -1.5146 N 0 0 0 0 0 0 -3.3658 13.7989 -1.2510 N 0 0 0 0 0 0 -4.0214 14.2885 -0.2547 C 0 0 0 0 0 0 -4.8153 13.5098 0.7171 C 0 0 0 0 0 0 -4.2011 12.4661 1.4481 C 0 0 0 0 0 0 -4.9376 11.7168 2.3853 C 0 0 0 0 0 0 -6.2955 12.0113 2.6060 C 0 0 0 0 0 0 -6.9130 13.0550 1.8916 C 0 0 0 0 0 0 -6.1828 13.8059 0.9498 C 0 0 0 0 0 0 -6.8380 14.7962 0.2711 O 0 0 0 0 0 0 -2.0498 3.4147 -7.8571 O 0 0 0 0 0 0 -5.3914 3.6653 -3.7870 H 0 0 0 0 0 0 -6.2118 3.0506 -6.0542 H 0 0 0 0 0 0 -4.6351 2.9218 -7.9540 H 0 0 0 0 0 0 -2.9903 4.1491 -3.4275 H 0 0 0 0 0 0 -0.2730 3.5008 -5.7305 H 0 0 0 0 0 0 -2.3312 6.0831 -4.5388 H 0 0 0 0 0 0 -0.9906 9.9095 -3.1443 H 0 0 0 0 0 0 -5.1455 10.4849 -2.1258 H 0 0 0 0 0 0 -3.6497 6.5247 -2.8691 H 0 0 0 0 0 0 -4.0419 11.9307 -0.9067 H 0 0 0 0 0 0 -4.0009 15.3702 -0.1169 H 0 0 0 0 0 0 -3.1529 12.2446 1.3005 H 0 0 0 0 0 0 -4.4595 10.9224 2.9414 H 0 0 0 0 0 0 -6.8648 11.4413 3.3265 H 0 0 0 0 0 0 -7.9560 13.2797 2.0644 H 0 0 0 0 0 0 -6.3394 15.1921 -0.4280 H 0 0 0 0 0 0 -2.4683 3.1676 -8.6674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03974975 > 56.0048 > 7.22796e-05 > 1 > ZINC03974975-1805 $$$$ ZINC03974977 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.9175 3.0899 7.8597 C 0 0 0 0 0 0 -0.1530 2.7996 6.9959 C 0 0 0 0 0 0 -0.2540 3.4636 5.7602 C 0 0 0 0 0 0 0.7085 4.4187 5.3784 C 0 0 0 0 0 0 1.7977 4.7198 6.2461 C 0 0 0 0 0 0 1.8839 4.0432 7.4849 C 0 0 0 0 0 0 2.8600 5.7024 5.9402 C 0 0 0 0 0 0 2.8997 6.3777 4.8470 N 0 0 0 0 0 0 3.9239 7.2477 4.6802 N 0 0 0 0 0 0 4.0694 8.0306 3.6004 C 0 0 0 0 0 0 3.2567 8.0821 2.6795 O 0 0 0 0 0 0 5.2833 8.9133 3.6072 C 0 0 0 0 0 0 5.1980 10.2256 3.0956 C 0 0 0 0 0 0 6.3325 11.0642 3.0626 C 0 0 0 0 0 0 7.5636 10.5793 3.5612 C 0 0 0 0 0 0 7.6746 9.2626 4.0640 C 0 0 0 0 0 0 6.5278 8.4353 4.0769 C 0 0 0 0 0 0 8.9689 8.7580 4.5670 N 0 3 0 0 0 0 9.9621 9.4622 4.4164 O 0 0 0 0 0 0 8.9874 7.6577 5.1099 O 0 5 0 0 0 0 6.2084 12.4667 2.5405 C 0 0 0 0 0 0 5.1766 13.1128 2.7106 O 0 0 0 0 0 0 7.2655 12.9029 1.8407 N 0 0 0 0 0 0 7.3826 14.1448 1.3061 N 0 0 0 0 0 0 8.4176 14.4383 0.5924 C 0 0 0 0 0 0 9.4686 13.4961 0.1440 C 0 0 0 0 0 0 9.1164 12.2561 -0.4407 C 0 0 0 0 0 0 10.1089 11.3563 -0.8732 C 0 0 0 0 0 0 11.4675 11.6932 -0.7365 C 0 0 0 0 0 0 11.8317 12.9322 -0.1772 C 0 0 0 0 0 0 10.8410 13.8371 0.2574 C 0 0 0 0 0 0 11.2311 15.0326 0.7942 O 0 0 0 0 0 0 0.5429 5.0228 4.1640 O 0 0 0 0 0 0 0.9971 2.5812 8.8100 H 0 0 0 0 0 0 -0.8978 2.0693 7.2778 H 0 0 0 0 0 0 -1.0772 3.2409 5.0966 H 0 0 0 0 0 0 2.6976 4.2500 8.1648 H 0 0 0 0 0 0 3.6380 5.8462 6.6919 H 0 0 0 0 0 0 4.5977 7.3042 5.4273 H 0 0 0 0 0 0 4.2498 10.5945 2.7232 H 0 0 0 0 0 0 8.4330 11.2216 3.5714 H 0 0 0 0 0 0 6.6147 7.4206 4.4386 H 0 0 0 0 0 0 8.0535 12.2911 1.6991 H 0 0 0 0 0 0 8.5436 15.4800 0.2950 H 0 0 0 0 0 0 8.0757 11.9960 -0.5758 H 0 0 0 0 0 0 9.8273 10.4123 -1.3186 H 0 0 0 0 0 0 12.2314 11.0052 -1.0702 H 0 0 0 0 0 0 12.8797 13.1787 -0.0882 H 0 0 0 0 0 0 12.1673 15.1560 0.8279 H 0 0 0 0 0 0 1.2262 5.6625 3.9879 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03974977 > 50.4556 > 0.000107134 > 1 > ZINC03974977-1806 $$$$ ZINC03974978 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.1060 11.3561 -0.8748 C 0 0 0 0 0 0 11.4650 11.6920 -0.7393 C 0 0 0 0 0 0 11.8308 12.9304 -0.1798 C 0 0 0 0 0 0 10.8411 13.8358 0.2563 C 0 0 0 0 0 0 9.4684 13.4959 0.1440 C 0 0 0 0 0 0 9.1147 12.2564 -0.4408 C 0 0 0 0 0 0 8.4186 14.4386 0.5941 C 0 0 0 0 0 0 7.3842 14.1455 1.3089 N 0 0 0 0 0 0 7.2668 12.9034 1.8429 N 0 0 0 0 0 0 6.2101 12.4677 2.5436 C 0 0 0 0 0 0 5.1777 13.1130 2.7133 O 0 0 0 0 0 0 6.3333 11.0643 3.0636 C 0 0 0 0 0 0 5.1982 10.2265 3.0960 C 0 0 0 0 0 0 5.2827 8.9135 3.6058 C 0 0 0 0 0 0 6.5271 8.4339 4.0745 C 0 0 0 0 0 0 7.6745 9.2603 4.0621 C 0 0 0 0 0 0 7.5642 10.5777 3.5611 C 0 0 0 0 0 0 8.9686 8.7541 4.5639 N 0 3 0 0 0 0 9.9623 9.4578 4.4139 O 0 0 0 0 0 0 8.9865 7.6532 5.1054 O 0 5 0 0 0 0 4.0681 8.0317 3.5986 C 0 0 0 0 0 0 3.2557 8.0835 2.6775 O 0 0 0 0 0 0 3.9228 7.2471 4.6773 N 0 0 0 0 0 0 2.8984 6.3771 4.8430 N 0 0 0 0 0 0 2.8590 5.7001 5.9352 C 0 0 0 0 0 0 1.7965 4.7173 6.2400 C 0 0 0 0 0 0 1.8829 4.0388 7.4777 C 0 0 0 0 0 0 0.9164 3.0852 7.8514 C 0 0 0 0 0 0 -0.1544 2.7964 6.9874 C 0 0 0 0 0 0 -0.2556 3.4623 5.7528 C 0 0 0 0 0 0 0.7070 4.4177 5.3720 C 0 0 0 0 0 0 0.5412 5.0236 4.1586 O 0 0 0 0 0 0 11.2328 15.0307 0.7934 O 0 0 0 0 0 0 9.8233 10.4125 -1.3203 H 0 0 0 0 0 0 12.2280 11.0035 -1.0741 H 0 0 0 0 0 0 12.8790 13.1760 -0.0916 H 0 0 0 0 0 0 8.0736 11.9972 -0.5749 H 0 0 0 0 0 0 8.5450 15.4804 0.2973 H 0 0 0 0 0 0 8.0543 12.2912 1.7005 H 0 0 0 0 0 0 4.2500 10.5966 2.7246 H 0 0 0 0 0 0 6.6134 7.4187 4.4348 H 0 0 0 0 0 0 8.4341 11.2194 3.5718 H 0 0 0 0 0 0 4.5969 7.3024 5.4242 H 0 0 0 0 0 0 3.6373 5.8425 6.6869 H 0 0 0 0 0 0 2.6969 4.2444 8.1577 H 0 0 0 0 0 0 0.9961 2.5752 8.8009 H 0 0 0 0 0 0 -0.8993 2.0660 7.2685 H 0 0 0 0 0 0 -1.0791 3.2407 5.0891 H 0 0 0 0 0 0 1.2247 5.6634 3.9832 H 0 0 0 0 0 0 12.1691 15.1534 0.8262 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03974978 > 50.4536 > 6.79215e-05 > 1 > ZINC03974978-1807 $$$$ ZINC03975087 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.4549 -2.7024 -3.9409 C 0 0 0 0 0 0 4.7579 -1.5656 -3.1466 O 0 0 0 0 0 0 6.0031 -1.4820 -2.5581 C 0 0 0 0 0 0 6.9996 -2.4821 -2.6850 C 0 0 0 0 0 0 8.2478 -2.3434 -2.0461 C 0 0 0 0 0 0 8.5131 -1.1795 -1.2945 C 0 0 0 0 0 0 7.5328 -0.1795 -1.1644 C 0 0 0 0 0 0 6.2705 -0.3248 -1.7909 C 0 0 0 0 0 0 5.2616 0.6108 -1.7046 O 0 0 0 0 0 0 5.4816 1.7930 -0.9461 C 0 0 0 0 0 0 4.2746 2.7158 -0.9380 C 0 0 0 0 0 0 3.0253 2.2858 -1.4371 C 0 0 0 0 0 0 1.9148 3.1523 -1.4124 C 0 0 0 0 0 0 2.0460 4.4519 -0.8862 C 0 0 0 0 0 0 3.2883 4.8844 -0.3837 C 0 0 0 0 0 0 4.3988 4.0178 -0.4085 C 0 0 0 0 0 0 9.2599 -3.4041 -2.2040 C 0 0 0 0 0 0 9.9318 -3.9566 -1.2523 N 0 0 0 0 0 0 9.6444 -3.6622 0.0419 N 0 0 0 0 0 0 10.3256 -4.1412 1.0925 C 0 0 0 0 0 0 11.3025 -4.8804 0.9880 O 0 0 0 0 0 0 9.8222 -3.7082 2.4694 C 0 0 0 0 0 0 10.6580 -4.2910 3.6348 C 0 0 0 0 0 0 10.1766 -3.8724 5.0046 C 0 0 0 0 0 0 10.8987 -4.3767 6.2225 C 0 0 0 0 0 0 11.8738 -5.1218 6.1426 O 0 0 0 0 0 0 10.4152 -3.9633 7.4127 N 0 0 0 0 0 0 10.8855 -4.2908 8.2382 H 0 0 0 0 0 0 9.3564 -3.1496 7.5901 C 0 0 0 0 0 0 8.9627 -2.8073 8.6970 O 0 0 0 0 0 0 8.7615 -2.7391 6.4473 N 0 0 0 0 0 0 7.9596 -2.1272 6.5154 H 0 0 0 0 0 0 9.1542 -3.0863 5.1679 N 0 0 0 0 0 0 5.1320 -2.7870 -4.7919 H 0 0 0 0 0 0 4.4920 -3.6209 -3.3537 H 0 0 0 0 0 0 3.4432 -2.6049 -4.3345 H 0 0 0 0 0 0 6.8195 -3.3748 -3.2642 H 0 0 0 0 0 0 9.4782 -1.0419 -0.8266 H 0 0 0 0 0 0 7.7774 0.6955 -0.5826 H 0 0 0 0 0 0 6.3287 2.3437 -1.3583 H 0 0 0 0 0 0 5.7131 1.5356 0.0885 H 0 0 0 0 0 0 2.9134 1.2900 -1.8425 H 0 0 0 0 0 0 0.9625 2.8180 -1.7979 H 0 0 0 0 0 0 1.1937 5.1159 -0.8679 H 0 0 0 0 0 0 3.3890 5.8811 0.0210 H 0 0 0 0 0 0 5.3485 4.3558 -0.0203 H 0 0 0 0 0 0 9.4472 -3.7550 -3.2196 H 0 0 0 0 0 0 8.8490 -3.0585 0.1862 H 0 0 0 0 0 0 9.8368 -2.6182 2.5078 H 0 0 0 0 0 0 8.7815 -4.0216 2.5631 H 0 0 0 0 0 0 10.6533 -5.3807 3.5769 H 0 0 0 0 0 0 11.7013 -3.9922 3.5209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC03975087 > 11.0462 > 6.08321e-05 > 1 > ZINC03975087-1808 $$$$ ZINC03975088 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.3776 3.7368 -2.0221 C 0 0 0 0 0 0 8.5202 4.6353 -1.3345 O 0 0 0 0 0 0 7.4514 4.1218 -0.6290 C 0 0 0 0 0 0 7.1470 2.7390 -0.5621 C 0 0 0 0 0 0 6.0312 2.2792 0.1653 C 0 0 0 0 0 0 5.2266 3.2092 0.8562 C 0 0 0 0 0 0 5.5209 4.5833 0.7988 C 0 0 0 0 0 0 6.6316 5.0498 0.0536 C 0 0 0 0 0 0 6.9789 6.3800 -0.0503 O 0 0 0 0 0 0 6.1838 7.3534 0.6144 C 0 0 0 0 0 0 6.6868 8.7700 0.3933 C 0 0 0 0 0 0 6.1226 9.8307 1.1332 C 0 0 0 0 0 0 6.5695 11.1522 0.9361 C 0 0 0 0 0 0 7.5823 11.4202 -0.0049 C 0 0 0 0 0 0 8.1467 10.3663 -0.7490 C 0 0 0 0 0 0 7.6997 9.0449 -0.5519 C 0 0 0 0 0 0 5.7495 0.8325 0.2134 C 0 0 0 0 0 0 4.6070 0.2758 -0.0040 N 0 0 0 0 0 0 3.5575 1.0229 -0.4337 N 0 0 0 0 0 0 2.3229 0.5414 -0.6285 C 0 0 0 0 0 0 1.9941 -0.6272 -0.4184 O 0 0 0 0 0 0 1.2736 1.5242 -1.1360 C 0 0 0 0 0 0 -0.0180 0.8795 -1.2777 N 0 0 0 0 0 0 -1.1849 1.4775 -1.6961 C 0 0 0 0 0 0 -2.3595 0.4991 -1.7338 C 0 0 0 0 0 0 -2.2257 -0.6837 -1.4148 O 0 0 0 0 0 0 -3.5300 1.0223 -2.1349 N 0 0 0 0 0 0 -4.3238 0.4084 -2.1720 H 0 0 0 0 0 0 -3.7241 2.3033 -2.4911 C 0 0 0 0 0 0 -4.8138 2.7295 -2.8495 O 0 0 0 0 0 0 -2.6224 3.0878 -2.4231 N 0 0 0 0 0 0 -2.7330 4.0578 -2.6854 H 0 0 0 0 0 0 -1.3355 2.7286 -2.0342 N 0 0 0 0 0 0 8.8397 3.1818 -2.7917 H 0 0 0 0 0 0 10.1671 4.3028 -2.5164 H 0 0 0 0 0 0 9.8555 3.0367 -1.3356 H 0 0 0 0 0 0 7.7570 2.0112 -1.0750 H 0 0 0 0 0 0 4.3874 2.8702 1.4479 H 0 0 0 0 0 0 4.8813 5.2606 1.3433 H 0 0 0 0 0 0 5.1547 7.3035 0.2556 H 0 0 0 0 0 0 6.1806 7.1574 1.6878 H 0 0 0 0 0 0 5.3445 9.6326 1.8558 H 0 0 0 0 0 0 6.1354 11.9607 1.5064 H 0 0 0 0 0 0 7.9259 12.4333 -0.1567 H 0 0 0 0 0 0 8.9233 10.5695 -1.4720 H 0 0 0 0 0 0 8.1393 8.2437 -1.1291 H 0 0 0 0 0 0 6.5902 0.1778 0.4468 H 0 0 0 0 0 0 3.7591 1.9926 -0.6274 H 0 0 0 0 0 0 1.5888 1.9249 -2.1005 H 0 0 0 0 0 0 1.1904 2.3592 -0.4388 H 0 0 0 0 0 0 0.0004 -0.1102 -1.0324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC03975088 > -4.26246 > 0.000111187 > 1 > ZINC03975088-1809 $$$$ ZINC03975091 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.3819 -2.5814 -3.5636 C 0 0 0 0 0 0 4.9763 -1.5677 -2.7675 O 0 0 0 0 0 0 6.2908 -1.7192 -2.3772 C 0 0 0 0 0 0 7.0723 -2.8641 -2.6784 C 0 0 0 0 0 0 8.4003 -2.9685 -2.2193 C 0 0 0 0 0 0 8.9755 -1.8912 -1.5144 C 0 0 0 0 0 0 8.2083 -0.7566 -1.2038 C 0 0 0 0 0 0 6.8546 -0.6739 -1.6089 C 0 0 0 0 0 0 6.0373 0.3872 -1.2849 O 0 0 0 0 0 0 6.4258 1.2134 -0.1927 C 0 0 0 0 0 0 5.3235 2.1598 0.2459 C 0 0 0 0 0 0 4.2753 2.5086 -0.6327 C 0 0 0 0 0 0 3.2676 3.4001 -0.2147 C 0 0 0 0 0 0 3.3060 3.9501 1.0813 C 0 0 0 0 0 0 4.3533 3.6092 1.9593 C 0 0 0 0 0 0 5.3607 2.7175 1.5412 C 0 0 0 0 0 0 9.1610 -4.2144 -2.4375 C 0 0 0 0 0 0 9.6942 -4.9166 -1.4942 N 0 0 0 0 0 0 9.4599 -4.5460 -0.2084 N 0 0 0 0 0 0 10.0555 -5.0445 0.8841 C 0 0 0 0 0 0 10.8511 -5.9805 0.8620 O 0 0 0 0 0 0 9.6814 -4.3861 2.2140 C 0 0 0 0 0 0 9.2076 -2.6284 2.0473 S 0 0 0 0 0 0 8.6067 -2.2755 3.7018 C 0 0 0 0 0 0 8.0506 -0.8955 3.9090 C 0 0 0 0 0 0 8.0007 -0.0518 3.0122 O 0 0 0 0 0 0 7.5999 -0.6393 5.1559 N 0 0 0 0 0 0 7.2201 0.2744 5.3306 H 0 0 0 0 0 0 7.6123 -1.5042 6.1918 C 0 0 0 0 0 0 7.1884 -1.2103 7.3009 O 0 0 0 0 0 0 8.1301 -2.7236 5.9088 N 0 0 0 0 0 0 8.1662 -3.4134 6.6476 H 0 0 0 0 0 0 8.6274 -3.1242 4.6809 N 0 0 0 0 0 0 3.3597 -2.2920 -3.8072 H 0 0 0 0 0 0 4.9182 -2.7174 -4.5037 H 0 0 0 0 0 0 4.3362 -3.5316 -3.0301 H 0 0 0 0 0 0 6.6556 -3.6934 -3.2291 H 0 0 0 0 0 0 10.0025 -1.9452 -1.1795 H 0 0 0 0 0 0 8.6775 0.0344 -0.6387 H 0 0 0 0 0 0 7.2911 1.8160 -0.4712 H 0 0 0 0 0 0 6.7051 0.5950 0.6621 H 0 0 0 0 0 0 4.2410 2.0898 -1.6285 H 0 0 0 0 0 0 2.4657 3.6609 -0.8900 H 0 0 0 0 0 0 2.5329 4.6338 1.4011 H 0 0 0 0 0 0 4.3843 4.0322 2.9529 H 0 0 0 0 0 0 6.1638 2.4581 2.2166 H 0 0 0 0 0 0 9.2661 -4.5661 -3.4646 H 0 0 0 0 0 0 8.8298 -3.7643 -0.0945 H 0 0 0 0 0 0 8.8541 -4.9522 2.6424 H 0 0 0 0 0 0 10.5222 -4.4697 2.9034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 33 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC03975091 > 17.4995 > 0.00010948 > 1 > ZINC03975091-1810 $$$$ ZINC03975093 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.5440 -2.3684 -4.1353 C 0 0 0 0 0 0 4.9088 -1.4086 -3.1550 O 0 0 0 0 0 0 6.1236 -1.5447 -2.5150 C 0 0 0 0 0 0 7.0331 -2.6006 -2.7745 C 0 0 0 0 0 0 8.2540 -2.6901 -2.0767 C 0 0 0 0 0 0 8.5819 -1.6979 -1.1291 C 0 0 0 0 0 0 7.6884 -0.6443 -0.8659 C 0 0 0 0 0 0 6.4521 -0.5621 -1.5528 C 0 0 0 0 0 0 5.5258 0.4372 -1.3431 O 0 0 0 0 0 0 5.8326 1.4787 -0.4251 C 0 0 0 0 0 0 4.7248 2.5134 -0.3244 C 0 0 0 0 0 0 3.6638 2.5372 -1.2564 C 0 0 0 0 0 0 2.6505 3.5104 -1.1535 C 0 0 0 0 0 0 2.6937 4.4670 -0.1211 C 0 0 0 0 0 0 3.7517 4.4509 0.8080 C 0 0 0 0 0 0 4.7650 3.4775 0.7051 C 0 0 0 0 0 0 9.1754 -3.8022 -2.3752 C 0 0 0 0 0 0 9.7486 -4.5631 -1.5064 N 0 0 0 0 0 0 9.4190 -4.4604 -0.1931 N 0 0 0 0 0 0 10.0325 -5.1311 0.7929 C 0 0 0 0 0 0 10.9757 -5.8978 0.6107 O 0 0 0 0 0 0 9.5034 -4.9057 2.2112 C 0 0 0 0 0 0 10.5864 -4.3353 3.1433 C 0 0 0 0 0 0 10.0964 -4.1497 4.5035 N 0 0 0 0 0 0 10.7763 -3.4795 5.4993 C 0 0 0 0 0 0 10.1341 -3.7039 6.8666 C 0 0 0 0 0 0 9.1319 -4.4123 6.9924 O 0 0 0 0 0 0 10.7345 -3.0823 7.8948 N 0 0 0 0 0 0 10.3412 -3.2069 8.8104 H 0 0 0 0 0 0 11.8267 -2.3049 7.7966 C 0 0 0 0 0 0 12.3346 -1.7595 8.7671 O 0 0 0 0 0 0 12.3201 -2.1700 6.5427 N 0 0 0 0 0 0 13.1445 -1.5952 6.4314 H 0 0 0 0 0 0 11.8360 -2.7310 5.3645 N 0 0 0 0 0 0 3.5656 -2.1116 -4.5412 H 0 0 0 0 0 0 5.2515 -2.3799 -4.9654 H 0 0 0 0 0 0 4.4699 -3.3686 -3.7065 H 0 0 0 0 0 0 6.8054 -3.3629 -3.5038 H 0 0 0 0 0 0 9.5298 -1.7331 -0.6095 H 0 0 0 0 0 0 7.9787 0.0937 -0.1343 H 0 0 0 0 0 0 6.7448 1.9919 -0.7332 H 0 0 0 0 0 0 5.9966 1.0585 0.5684 H 0 0 0 0 0 0 3.6222 1.8085 -2.0537 H 0 0 0 0 0 0 1.8405 3.5218 -1.8684 H 0 0 0 0 0 0 1.9161 5.2132 -0.0430 H 0 0 0 0 0 0 3.7862 5.1858 1.5992 H 0 0 0 0 0 0 5.5748 3.4723 1.4201 H 0 0 0 0 0 0 9.3821 -3.9981 -3.4281 H 0 0 0 0 0 0 8.6568 -3.8340 0.0170 H 0 0 0 0 0 0 8.6387 -4.2416 2.1868 H 0 0 0 0 0 0 9.1531 -5.8680 2.5858 H 0 0 0 0 0 0 11.4502 -5.0034 3.1695 H 0 0 0 0 0 0 10.9461 -3.3812 2.7522 H 0 0 0 0 0 0 9.3289 -4.7328 4.8195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M END > ZINC03975093 > 16.6287 > 0.000108377 > 1 > ZINC03975093-1811 $$$$ ZINC03975126 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -12.3786 -0.4224 1.1441 C 0 0 0 0 0 0 -12.3256 0.9719 0.5136 C 0 0 0 0 0 0 -10.9729 1.3897 0.4182 O 0 0 0 0 0 0 -10.6840 2.5956 -0.1099 C 0 0 0 0 0 0 -11.5507 3.3691 -0.5224 O 0 0 0 0 0 0 -9.2150 2.8857 -0.1386 C 0 0 0 0 0 0 -8.2866 1.9433 0.3501 C 0 0 0 0 0 0 -6.9590 2.1537 0.3483 N 0 0 0 0 0 0 -6.5590 3.3120 -0.1421 C 0 0 0 0 0 0 -7.3142 4.2819 -0.6363 N 0 0 0 0 0 0 -8.6354 4.0741 -0.6345 C 0 0 0 0 0 0 -9.3290 5.0963 -1.1429 N 0 0 0 0 0 0 -4.8001 3.5567 -0.1510 S 0 0 0 0 0 0 -4.6983 5.3756 -0.2114 C 0 0 0 0 0 0 -3.3175 5.9504 0.0151 C 0 0 0 0 0 0 -2.2811 5.0428 -0.0339 N 0 0 0 0 0 0 -2.4838 4.0591 -0.1413 H 0 0 0 0 0 0 -0.9703 5.4146 0.2137 C 0 0 0 0 0 0 -0.0044 4.5476 0.1848 N 0 0 0 0 0 0 -0.2426 3.1995 -0.1324 C 0 0 0 0 0 0 0.4067 2.6794 -1.2713 C 0 0 0 0 0 0 0.2279 1.3380 -1.6525 C 0 0 0 0 0 0 -0.5984 0.4986 -0.8864 C 0 0 0 0 0 0 -1.2377 0.9986 0.2630 C 0 0 0 0 0 0 -1.0632 2.3487 0.6591 C 0 0 0 0 0 0 -1.6693 2.8920 1.7732 O 0 0 0 0 0 0 -2.4963 2.0606 2.5745 C 0 0 0 0 0 0 -0.7478 6.7807 0.4802 N 0 0 0 0 0 0 -1.7824 7.5692 0.4860 C 0 0 0 0 0 0 -3.1206 7.2104 0.2579 N 0 0 0 0 0 0 -1.5458 8.8866 0.7429 N 0 0 0 0 0 0 -11.8309 -1.1469 0.5410 H 0 0 0 0 0 0 -11.9432 -0.4179 2.1436 H 0 0 0 0 0 0 -13.4083 -0.7695 1.2299 H 0 0 0 0 0 0 -12.8906 1.6814 1.1201 H 0 0 0 0 0 0 -12.7787 0.9541 -0.4788 H 0 0 0 0 0 0 -8.5923 0.9907 0.7570 H 0 0 0 0 0 0 -8.8601 5.9202 -1.4849 H 0 0 0 0 0 0 -10.3393 5.0607 -1.1996 H 0 0 0 0 0 0 -5.3687 5.7835 0.5463 H 0 0 0 0 0 0 -5.0711 5.7198 -1.1766 H 0 0 0 0 0 0 1.0490 3.3183 -1.8608 H 0 0 0 0 0 0 0.7286 0.9546 -2.5298 H 0 0 0 0 0 0 -0.7366 -0.5331 -1.1758 H 0 0 0 0 0 0 -1.8576 0.3189 0.8268 H 0 0 0 0 0 0 -1.9344 1.2256 2.9950 H 0 0 0 0 0 0 -2.8911 2.6439 3.4062 H 0 0 0 0 0 0 -3.3475 1.6782 2.0094 H 0 0 0 0 0 0 -0.6211 9.2367 0.9268 H 0 0 0 0 0 0 -2.2811 9.5712 0.7750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03975126 > -201.316 > 0.000152074 > 1 > ZINC03975126-1812 $$$$ ZINC03975161 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0042 1.5767 0.8589 C 0 0 0 0 0 0 0.0421 0.0841 0.6068 C 0 0 0 0 0 0 -0.4031 -0.4404 -0.6236 C 0 0 0 0 0 0 -0.3573 -1.8281 -0.8580 C 0 0 0 0 0 0 0.1341 -2.7025 0.1343 C 0 0 0 0 0 0 0.5832 -2.1743 1.3629 C 0 0 0 0 0 0 0.5370 -0.7867 1.5987 C 0 0 0 0 0 0 0.1745 -4.2019 -0.1206 C 0 0 0 0 0 0 -1.1475 -4.8174 -0.2116 N 0 0 0 0 0 0 -2.0072 -5.0966 0.8317 C 0 0 0 0 0 0 -3.2105 -5.4222 0.3490 C 0 0 0 0 0 0 -3.1560 -5.3816 -1.0247 N 0 0 0 0 0 0 -3.9809 -5.2938 -1.5919 H 0 0 0 0 0 0 -1.8718 -4.9862 -1.3900 C 0 0 0 0 0 0 -1.4169 -4.7671 -2.5792 N 0 0 0 0 0 0 -2.2895 -5.1236 -3.5556 N 0 0 0 0 0 0 -2.0401 -4.8381 -4.9006 C 0 0 0 0 0 0 -0.9644 -4.1464 -5.3214 C 0 0 0 0 0 0 -3.0177 -5.4083 -5.8449 C 0 0 0 0 0 0 -4.4031 -5.3091 -5.5908 C 0 0 0 0 0 0 -5.3396 -5.8443 -6.4977 C 0 0 0 0 0 0 -4.9105 -6.4879 -7.6814 C 0 0 0 0 0 0 -3.5231 -6.5792 -7.9377 C 0 0 0 0 0 0 -2.5878 -6.0419 -7.0307 C 0 0 0 0 0 0 -5.8921 -7.0508 -8.6318 N 0 3 0 0 0 0 -5.4701 -7.5866 -9.6516 O 0 0 0 0 0 0 -7.0839 -6.9582 -8.3548 O 0 5 0 0 0 0 -4.3051 -5.7244 1.1397 N 0 0 0 0 0 0 -4.1437 -5.6878 2.5445 C 0 0 0 0 0 0 -5.0586 -5.9334 3.3262 O 0 0 0 0 0 0 -2.8798 -5.3613 3.0374 N 0 0 0 0 0 0 -2.7697 -5.3445 4.0383 H 0 0 0 0 0 0 -1.7518 -5.0570 2.2716 C 0 0 0 0 0 0 -0.6841 -4.8118 2.8290 O 0 0 0 0 0 0 -5.6075 -6.0774 0.6478 C 0 0 0 0 0 0 0.9303 2.0400 0.5420 H 0 0 0 0 0 0 -0.8226 2.0398 0.3070 H 0 0 0 0 0 0 -0.1514 1.7881 1.9184 H 0 0 0 0 0 0 -0.7807 0.2167 -1.3936 H 0 0 0 0 0 0 -0.7015 -2.2217 -1.8042 H 0 0 0 0 0 0 0.9597 -2.8318 2.1336 H 0 0 0 0 0 0 0.8830 -0.3961 2.5448 H 0 0 0 0 0 0 0.7308 -4.3757 -1.0431 H 0 0 0 0 0 0 0.7548 -4.6989 0.6569 H 0 0 0 0 0 0 -2.9867 -5.8135 -3.3045 H 0 0 0 0 0 0 -0.7920 -3.9578 -6.3701 H 0 0 0 0 0 0 -0.2375 -3.7524 -4.6264 H 0 0 0 0 0 0 -4.7526 -4.8021 -4.7033 H 0 0 0 0 0 0 -6.3953 -5.7535 -6.2859 H 0 0 0 0 0 0 -3.1703 -7.0651 -8.8362 H 0 0 0 0 0 0 -1.5318 -6.1280 -7.2433 H 0 0 0 0 0 0 -5.8565 -7.0587 1.0567 H 0 0 0 0 0 0 -6.3027 -5.3097 0.9929 H 0 0 0 0 0 0 -5.5742 -6.1138 -0.4396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03975161 > -21.2221 > 6.97404e-05 > 1 > ZINC03975161-1813 $$$$ ZINC03975190 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.5253 -1.0518 0.3256 C 0 0 0 0 0 0 -1.9843 -0.4606 1.5321 O 0 0 0 0 0 0 -1.1800 -0.5481 2.6469 C 0 0 0 0 0 0 0.0694 -1.2153 2.6793 C 0 0 0 0 0 0 0.8283 -1.2472 3.8648 C 0 0 0 0 0 0 0.3474 -0.6230 5.0312 C 0 0 0 0 0 0 -0.9053 0.0321 5.0193 C 0 0 0 0 0 0 -1.6494 0.0734 3.8208 C 0 0 0 0 0 0 -1.4340 0.7188 6.2439 C 0 0 0 0 0 0 -2.1253 1.7348 6.1683 O 0 0 0 0 0 0 -1.1652 0.1198 7.4111 N 0 0 0 0 0 0 -1.6546 0.6446 8.6013 N 0 0 0 0 0 0 -0.8996 0.6459 9.7592 C 0 0 0 0 0 0 -1.1275 1.4335 10.8309 C 0 0 0 0 0 0 -2.1900 2.4550 10.8586 C 0 0 0 0 0 0 -3.1295 2.4727 11.9129 C 0 0 0 0 0 0 -4.1492 3.4440 11.9460 C 0 0 0 0 0 0 -4.2367 4.4086 10.9243 C 0 0 0 0 0 0 -3.3021 4.4019 9.8716 C 0 0 0 0 0 0 -2.2825 3.4309 9.8410 C 0 0 0 0 0 0 -0.3650 1.4070 11.9868 N 0 0 0 0 0 0 0.7321 0.5699 12.1670 N 0 0 0 0 0 0 1.5533 0.7353 13.2100 C 0 0 0 0 0 0 1.4041 1.6404 14.0309 O 0 0 0 0 0 0 2.7160 -0.2100 13.2810 C 0 0 0 0 0 0 2.5850 -1.5614 12.8873 C 0 0 0 0 0 0 3.6871 -2.4325 12.9770 C 0 0 0 0 0 0 4.9219 -1.9653 13.4663 C 0 0 0 0 0 0 5.0642 -0.6179 13.8807 C 0 0 0 0 0 0 3.9532 0.2431 13.7869 C 0 0 0 0 0 0 6.2299 -0.0780 14.3775 O 0 0 0 0 0 0 7.3586 -0.9285 14.5141 C 0 0 0 0 0 0 -1.3959 -2.1294 0.4339 H 0 0 0 0 0 0 -0.5867 -0.6052 -0.0054 H 0 0 0 0 0 0 -2.2634 -0.8861 -0.4591 H 0 0 0 0 0 0 0.4713 -1.7040 1.8052 H 0 0 0 0 0 0 1.7862 -1.7470 3.8751 H 0 0 0 0 0 0 0.9541 -0.6401 5.9250 H 0 0 0 0 0 0 -2.5990 0.5902 3.7995 H 0 0 0 0 0 0 -0.6760 -0.7598 7.4649 H 0 0 0 0 0 0 -2.3521 1.3761 8.4826 H 0 0 0 0 0 0 -0.0972 -0.0760 9.7447 H 0 0 0 0 0 0 -3.0752 1.7304 12.6963 H 0 0 0 0 0 0 -4.8658 3.4470 12.7546 H 0 0 0 0 0 0 -5.0190 5.1537 10.9483 H 0 0 0 0 0 0 -3.3644 5.1425 9.0872 H 0 0 0 0 0 0 -1.5637 3.4417 9.0335 H 0 0 0 0 0 0 -0.4816 2.1267 12.6946 H 0 0 0 0 0 0 0.8792 -0.1391 11.4677 H 0 0 0 0 0 0 1.6399 -1.9440 12.5297 H 0 0 0 0 0 0 3.5852 -3.4655 12.6770 H 0 0 0 0 0 0 5.7435 -2.6627 13.5215 H 0 0 0 0 0 0 4.0543 1.2706 14.1084 H 0 0 0 0 0 0 8.1894 -0.3587 14.9301 H 0 0 0 0 0 0 7.1538 -1.7565 15.1941 H 0 0 0 0 0 0 7.6797 -1.3225 13.5491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03975190 > 16.3787 > 8.47276e-05 > 1 > ZINC03975190-1814 $$$$ ZINC03975981 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.7669 0.2112 2.2151 C 0 0 0 0 0 0 -2.9157 1.1098 1.0582 N 0 0 0 0 0 0 -1.7505 1.4277 0.2799 C 0 0 0 0 0 0 -0.4975 0.8095 0.5227 C 0 0 0 0 0 0 0.6184 1.1126 -0.2791 C 0 0 0 0 0 0 0.4962 2.0281 -1.3382 C 0 0 0 0 0 0 -0.7414 2.6467 -1.5907 C 0 0 0 0 0 0 -1.8629 2.3567 -0.7778 C 0 0 0 0 0 0 -3.1761 2.9806 -0.9781 C 0 0 0 0 0 0 -4.2746 2.6068 -0.2773 C 0 0 0 0 0 0 -4.1747 1.4949 0.6930 C 0 0 0 0 0 0 -5.1601 0.8922 1.1269 O 0 0 0 0 0 0 -5.6056 3.3708 -0.4295 C 0 0 1 0 0 0 -5.3212 4.3909 -0.6865 H 0 0 0 0 0 0 -6.4565 2.8926 -1.6104 C 0 0 0 0 0 0 -6.6971 1.5172 -1.8337 C 0 0 0 0 0 0 -7.4898 1.0963 -2.9188 C 0 0 0 0 0 0 -8.0520 2.0485 -3.7908 C 0 0 0 0 0 0 -7.8221 3.4190 -3.5737 C 0 0 0 0 0 0 -7.0294 3.8392 -2.4884 C 0 0 0 0 0 0 -8.8216 1.6534 -4.8441 O 0 0 0 0 0 0 -6.4103 3.5272 0.8379 C 0 0 0 0 0 0 -6.1097 4.2335 1.9798 C 0 0 0 0 0 0 -7.2145 4.0486 2.8834 C 0 0 0 0 0 0 -7.5147 4.4999 4.1903 C 0 0 0 0 0 0 -8.7192 4.1387 4.8297 C 0 0 0 0 0 0 -9.6535 3.3148 4.1722 C 0 0 0 0 0 0 -9.3831 2.8516 2.8711 C 0 0 0 0 0 0 -8.1794 3.2184 2.2442 C 0 0 0 0 0 0 -7.6515 2.9335 1.0053 N 0 0 0 0 0 0 -8.0643 2.3508 0.2918 H 0 0 0 0 0 0 -4.8752 5.0455 2.2367 C 0 0 0 0 0 0 -5.0596 6.5084 1.8211 C 0 0 0 0 0 0 -3.8619 7.2172 2.0606 O 0 0 0 0 0 0 -3.1911 4.0171 -1.8323 O 0 0 0 0 0 0 -1.9277 0.5183 2.8388 H 0 0 0 0 0 0 -3.6338 0.2055 2.8785 H 0 0 0 0 0 0 -2.6017 -0.8129 1.8798 H 0 0 0 0 0 0 -0.3654 0.0842 1.3110 H 0 0 0 0 0 0 1.5676 0.6331 -0.0865 H 0 0 0 0 0 0 1.3516 2.2523 -1.9595 H 0 0 0 0 0 0 -0.8065 3.3353 -2.4192 H 0 0 0 0 0 0 -6.2818 0.7729 -1.1709 H 0 0 0 0 0 0 -7.6592 0.0405 -3.0695 H 0 0 0 0 0 0 -8.2554 4.1500 -4.2408 H 0 0 0 0 0 0 -6.8650 4.8954 -2.3330 H 0 0 0 0 0 0 -8.9124 0.7163 -4.9159 H 0 0 0 0 0 0 -6.8036 5.1291 4.7032 H 0 0 0 0 0 0 -8.9259 4.4936 5.8297 H 0 0 0 0 0 0 -10.5747 3.0386 4.6661 H 0 0 0 0 0 0 -10.0927 2.2195 2.3599 H 0 0 0 0 0 0 -4.6158 4.9984 3.2948 H 0 0 0 0 0 0 -4.0223 4.6215 1.7072 H 0 0 0 0 0 0 -5.3149 6.5768 0.7625 H 0 0 0 0 0 0 -5.8751 6.9653 2.3842 H 0 0 0 0 0 0 -3.9945 8.1255 1.8321 H 0 0 0 0 0 0 -2.2977 4.1858 -2.0872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC03975981 > 13_R_22_10_15_14 > 35.4391 > 9.33358e-05 > 1 > 13_R_22_10_15_14 > 13_R_22_10_15_14 > ZINC03975981-1815 $$$$ ZINC03976298 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.5047 -0.4656 -0.4636 C 0 0 0 0 0 0 2.5628 0.8745 -0.3455 C 0 0 0 0 0 0 1.3476 1.7077 -0.2663 C 0 0 0 0 0 0 0.2237 1.2740 0.4703 C 0 0 0 0 0 0 -0.9409 2.0646 0.5379 C 0 0 0 0 0 0 -1.0107 3.3051 -0.1364 C 0 0 0 0 0 0 0.1117 3.7346 -0.8810 C 0 0 0 0 0 0 1.2764 2.9439 -0.9468 C 0 0 0 0 0 0 -2.2322 4.1340 -0.0674 N 0 3 0 0 0 0 -2.2407 5.2033 -0.6693 O 0 0 0 0 0 0 -3.1806 3.7147 0.5884 O 0 5 0 0 0 0 3.7644 1.5778 -0.2338 N 0 0 0 0 0 0 4.9716 0.9592 -0.2672 N 0 0 0 0 0 0 6.0254 1.6834 -0.1395 C 0 0 0 0 0 0 7.3150 1.0611 -0.1589 N 0 0 0 0 0 0 8.1985 1.9486 -0.0185 C 0 0 0 0 0 0 7.8553 3.4189 0.1195 C 0 0 2 0 0 0 8.1816 3.7583 1.1037 H 0 0 0 0 0 0 6.0510 3.4593 0.0570 S 0 0 0 0 0 0 8.4979 4.2656 -1.0015 C 0 0 0 0 0 0 8.2870 5.7660 -0.8082 C 0 0 0 0 0 0 8.3728 6.2426 0.3206 O 0 0 0 0 0 0 8.0085 6.4715 -1.9192 N 0 0 0 0 0 0 7.7522 7.8629 -2.0647 C 0 0 0 0 0 0 7.1306 8.2813 -3.2615 C 0 0 0 0 0 0 6.8570 9.6440 -3.4889 C 0 0 0 0 0 0 7.2100 10.6046 -2.5231 C 0 0 0 0 0 0 7.8406 10.1999 -1.3319 C 0 0 0 0 0 0 8.1149 8.8375 -1.1027 C 0 0 0 0 0 0 9.5264 1.6219 0.0101 O 0 0 0 0 0 0 3.3998 -1.0699 -0.4962 H 0 0 0 0 0 0 1.5613 -0.9852 -0.5339 H 0 0 0 0 0 0 0.2553 0.3327 1.0001 H 0 0 0 0 0 0 -1.7860 1.7141 1.1130 H 0 0 0 0 0 0 0.0792 4.6756 -1.4113 H 0 0 0 0 0 0 2.1132 3.2859 -1.5385 H 0 0 0 0 0 0 3.7727 2.5777 -0.0541 H 0 0 0 0 0 0 9.5759 4.1009 -1.0187 H 0 0 0 0 0 0 8.1189 3.9462 -1.9729 H 0 0 0 0 0 0 7.9215 5.9313 -2.7644 H 0 0 0 0 0 0 6.8504 7.5614 -4.0164 H 0 0 0 0 0 0 6.3757 9.9534 -4.4053 H 0 0 0 0 0 0 7.0006 11.6506 -2.6960 H 0 0 0 0 0 0 8.1183 10.9348 -0.5903 H 0 0 0 0 0 0 8.6115 8.5681 -0.1828 H 0 0 0 0 0 0 9.5195 0.6789 -0.0614 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03976298 > 17_R_19_16_20_18 > -15.9291 > 4.68502e-05 > 1 > 17_R_19_16_20_18 > 17_R_19_16_20_18 > ZINC03976298-1816 $$$$ ZINC03976315 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.5036 -0.4727 -0.4623 C 0 0 0 0 0 0 2.5574 0.8676 -0.3445 C 0 0 0 0 0 0 1.3395 1.6964 -0.2628 C 0 0 0 0 0 0 0.2195 1.2597 0.4779 C 0 0 0 0 0 0 -0.9479 2.0461 0.5479 C 0 0 0 0 0 0 -1.0244 3.2852 -0.1282 C 0 0 0 0 0 0 0.0942 3.7177 -0.8769 C 0 0 0 0 0 0 1.2616 2.9312 -0.9450 C 0 0 0 0 0 0 -2.2486 4.1097 -0.0567 N 0 3 0 0 0 0 -2.2626 5.1783 -0.6596 O 0 0 0 0 0 0 -3.1937 3.6877 0.6022 O 0 5 0 0 0 0 3.7568 1.5751 -0.2350 N 0 0 0 0 0 0 4.9658 0.9600 -0.2688 N 0 0 0 0 0 0 6.0179 1.6866 -0.1417 C 0 0 0 0 0 0 7.3087 1.0670 -0.1601 N 0 0 0 0 0 0 8.1905 1.9560 -0.0199 C 0 0 0 0 0 0 7.8445 3.4258 0.1167 C 0 0 2 0 0 0 8.1694 3.7663 1.1011 H 0 0 0 0 0 0 6.0401 3.4629 0.0526 S 0 0 0 0 0 0 8.4868 4.2726 -1.0045 C 0 0 0 0 0 0 8.2754 5.7732 -0.8130 C 0 0 0 0 0 0 8.3451 6.2505 0.3164 O 0 0 0 0 0 0 8.0133 6.4813 -1.9264 N 0 0 0 0 0 0 7.7646 7.8743 -2.0682 C 0 0 0 0 0 0 7.1318 8.2990 -3.2569 C 0 0 0 0 0 0 6.8664 9.6646 -3.4774 C 0 0 0 0 0 0 7.2389 10.6202 -2.5145 C 0 0 0 0 0 0 7.8809 10.2092 -1.3323 C 0 0 0 0 0 0 8.1476 8.8442 -1.1090 C 0 0 0 0 0 0 6.9142 12.2915 -2.7867 Cl 0 0 0 0 0 0 9.5191 1.6320 0.0095 O 0 0 0 0 0 0 3.4005 -1.0742 -0.4966 H 0 0 0 0 0 0 1.5617 -0.9954 -0.5306 H 0 0 0 0 0 0 0.2562 0.3193 1.0090 H 0 0 0 0 0 0 -1.7900 1.6934 1.1261 H 0 0 0 0 0 0 0.0564 4.6577 -1.4086 H 0 0 0 0 0 0 2.0953 3.2753 -1.5399 H 0 0 0 0 0 0 3.7617 2.5747 -0.0539 H 0 0 0 0 0 0 9.5649 4.1083 -1.0214 H 0 0 0 0 0 0 8.1081 3.9523 -1.9757 H 0 0 0 0 0 0 7.9322 5.9415 -2.7729 H 0 0 0 0 0 0 6.8363 7.5833 -4.0100 H 0 0 0 0 0 0 6.3765 9.9829 -4.3859 H 0 0 0 0 0 0 8.1724 10.9429 -0.5953 H 0 0 0 0 0 0 8.6541 8.5695 -0.1960 H 0 0 0 0 0 0 9.5141 0.6887 -0.0600 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 31 46 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03976315 > 17_R_19_16_20_18 > -19.8492 > 5.80399e-05 > 1 > 17_R_19_16_20_18 > 17_R_19_16_20_18 > ZINC03976315-1817 $$$$ ZINC03976317 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 1.2700 4.1762 0.7570 C 0 0 0 0 0 0 0.9435 2.8132 0.6305 C 0 0 0 0 0 0 1.9605 1.8388 0.6217 C 0 0 0 0 0 0 3.3187 2.2219 0.7466 C 0 0 0 0 0 0 3.6359 3.5929 0.8633 C 0 0 0 0 0 0 2.6173 4.5653 0.8718 C 0 0 0 0 0 0 4.4035 1.3034 0.7293 N 0 0 0 0 0 0 4.3993 -0.0297 0.8946 C 0 0 0 0 0 0 3.4173 -0.7110 1.1847 O 0 0 0 0 0 0 5.7506 -0.6740 0.7838 C 0 0 0 0 0 0 6.6689 -0.2815 -0.2178 C 0 0 0 0 0 0 7.9135 -0.9323 -0.3374 C 0 0 0 0 0 0 8.2518 -1.9874 0.5342 C 0 0 0 0 0 0 7.3436 -2.3694 1.5439 C 0 0 0 0 0 0 6.0971 -1.7251 1.6595 C 0 0 0 0 0 0 9.4336 -2.6135 0.3876 N 0 0 0 0 0 0 9.7361 -3.9193 0.2454 C 0 0 0 0 0 0 11.0288 -4.3315 -0.1584 C 0 0 0 0 0 0 11.2054 -5.7333 -0.3063 C 0 0 0 0 0 0 12.5182 -5.8844 -0.6985 N 0 0 0 0 0 0 12.9445 -6.7824 -0.8720 H 0 0 0 0 0 0 13.0447 -4.6144 -0.7677 C 0 0 0 0 0 0 12.2045 -3.6581 -0.4668 N 0 0 0 0 0 0 10.2665 -6.6984 -0.1031 N 0 0 0 0 0 0 9.1093 -6.1585 0.2847 C 0 0 0 0 0 0 8.7980 -4.8762 0.4569 N 0 0 0 0 0 0 8.0632 -7.0086 0.5490 N 0 0 0 0 0 0 8.0313 -8.4606 0.4594 C 0 0 0 0 0 0 8.0295 -8.9302 -1.0084 C 0 0 0 0 0 0 6.7677 -8.4549 -1.7476 C 0 0 0 0 0 0 5.4842 -8.9203 -1.0316 C 0 0 0 0 0 0 5.4876 -8.5404 0.4645 C 0 0 0 0 0 0 6.7783 -9.0024 1.1684 C 0 0 0 0 0 0 0.4877 4.9221 0.7647 H 0 0 0 0 0 0 -0.0902 2.5127 0.5390 H 0 0 0 0 0 0 1.6707 0.8047 0.5129 H 0 0 0 0 0 0 4.6629 3.9153 0.9545 H 0 0 0 0 0 0 2.8691 5.6118 0.9677 H 0 0 0 0 0 0 5.3194 1.7065 0.6210 H 0 0 0 0 0 0 6.4178 0.5025 -0.9178 H 0 0 0 0 0 0 8.5964 -0.6292 -1.1182 H 0 0 0 0 0 0 7.5939 -3.1701 2.2249 H 0 0 0 0 0 0 5.4006 -2.0391 2.4245 H 0 0 0 0 0 0 10.2291 -2.0228 0.1818 H 0 0 0 0 0 0 14.0718 -4.4158 -1.0488 H 0 0 0 0 0 0 7.3157 -6.5491 1.0448 H 0 0 0 0 0 0 8.9227 -8.8463 0.9596 H 0 0 0 0 0 0 8.9209 -8.5697 -1.5241 H 0 0 0 0 0 0 8.0928 -10.0190 -1.0409 H 0 0 0 0 0 0 6.7961 -8.8284 -2.7722 H 0 0 0 0 0 0 6.7951 -7.3658 -1.8184 H 0 0 0 0 0 0 5.4284 -10.0084 -1.1065 H 0 0 0 0 0 0 4.6298 -8.9820 0.9742 H 0 0 0 0 0 0 5.3872 -7.4601 0.5816 H 0 0 0 0 0 0 6.8186 -10.0929 1.1889 H 0 0 0 0 0 0 6.7729 -8.6873 2.2135 H 0 0 0 0 0 0 4.2860 -8.6464 -2.6710 H 0 0 0 0 0 0 3.4566 -8.6928 -1.2475 H 0 0 0 0 0 0 4.2961 -8.3629 -1.7017 N 0 3 0 0 0 0 4.3284 -7.3539 -1.6521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 57 59 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03976317 > -14.3575 > 6.22598e-05 > 1 > ZINC03976317-1818 $$$$ ZINC03976369 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.7144 -0.7961 -0.6709 C 0 0 0 0 0 0 -5.5495 -1.1123 -1.4186 O 0 0 0 0 0 0 -4.4020 -0.3924 -1.1688 C 0 0 0 0 0 0 -3.2569 -0.7389 -1.9113 C 0 0 0 0 0 0 -2.0392 -0.0576 -1.7212 C 0 0 0 0 0 0 -1.9426 0.9953 -0.7861 C 0 0 0 0 0 0 -3.0887 1.3398 -0.0355 C 0 0 0 0 0 0 -4.3069 0.6573 -0.2228 C 0 0 0 0 0 0 -0.6653 1.7041 -0.5769 C 0 0 0 0 0 0 0.5188 1.0632 -0.5772 C 0 0 0 0 0 0 -0.7784 3.0881 -0.4334 N 0 0 0 0 0 0 0.2864 3.9030 -0.2371 N 0 0 0 0 0 0 0.0396 5.1631 -0.1596 C 0 0 0 0 0 0 -1.2972 5.6883 -0.2802 N 0 0 0 0 0 0 -1.2429 6.9442 -0.1715 C 0 0 0 0 0 0 0.0651 7.6839 0.0327 C 0 0 1 0 0 0 0.0329 8.1827 1.0026 H 0 0 0 0 0 0 1.3089 6.3780 0.0902 S 0 0 0 0 0 0 0.3402 8.6936 -1.1024 C 0 0 0 0 0 0 1.5555 9.5717 -0.8157 C 0 0 0 0 0 0 1.6267 10.1576 0.2613 O 0 0 0 0 0 0 2.4718 9.6642 -1.7964 N 0 0 0 0 0 0 3.6990 10.3842 -1.8089 C 0 0 0 0 0 0 4.3858 10.7798 -0.6363 C 0 0 0 0 0 0 5.6067 11.4730 -0.7287 C 0 0 0 0 0 0 6.1574 11.7706 -1.9894 C 0 0 0 0 0 0 5.4942 11.3727 -3.1724 C 0 0 0 0 0 0 4.2677 10.6757 -3.0670 C 0 0 0 0 0 0 6.0709 11.6775 -4.4972 N 0 3 0 0 0 0 5.4594 11.3037 -5.4933 O 0 0 0 0 0 0 7.1338 12.2883 -4.5407 O 0 5 0 0 0 0 -2.3749 7.7100 -0.2384 O 0 0 0 0 0 0 -7.0351 0.2313 -0.8480 H 0 0 0 0 0 0 -7.5283 -1.4526 -0.9785 H 0 0 0 0 0 0 -6.5554 -0.9470 0.3977 H 0 0 0 0 0 0 -3.3152 -1.5383 -2.6353 H 0 0 0 0 0 0 -1.1787 -0.3408 -2.3091 H 0 0 0 0 0 0 -3.0331 2.1255 0.7037 H 0 0 0 0 0 0 -5.1525 0.9562 0.3768 H 0 0 0 0 0 0 0.5787 -0.0070 -0.7038 H 0 0 0 0 0 0 1.4495 1.5952 -0.4466 H 0 0 0 0 0 0 -1.6681 3.5779 -0.5124 H 0 0 0 0 0 0 0.4520 8.1708 -2.0530 H 0 0 0 0 0 0 -0.5106 9.3665 -1.2166 H 0 0 0 0 0 0 2.2389 9.1875 -2.6530 H 0 0 0 0 0 0 3.9993 10.5560 0.3475 H 0 0 0 0 0 0 6.1222 11.7744 0.1720 H 0 0 0 0 0 0 7.0959 12.3039 -2.0467 H 0 0 0 0 0 0 3.7590 10.3710 -3.9702 H 0 0 0 0 0 0 -3.0683 7.0768 -0.3441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 50 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03976369 > 16_S_18_15_19_17 > -25.824 > 9.69655e-05 > 1 > 16_S_18_15_19_17 > 16_S_18_15_19_17 > ZINC03976369-1819 $$$$ ZINC03976479 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 17.1517 -3.8787 0.2879 C 0 0 0 0 0 0 15.9163 -3.0481 -0.0429 C 0 0 0 0 0 0 15.5896 -2.9259 -1.2217 O 0 0 0 0 0 0 15.1728 -2.4279 1.0910 C 0 0 0 0 0 0 15.5231 -2.6767 2.4393 C 0 0 0 0 0 0 14.7869 -2.0886 3.4849 C 0 0 0 0 0 0 13.6992 -1.2446 3.1961 C 0 0 0 0 0 0 13.3439 -0.9714 1.8593 C 0 0 0 0 0 0 14.0781 -1.5779 0.8120 C 0 0 0 0 0 0 12.2208 -0.1295 1.6391 N 0 0 0 0 0 0 11.9346 0.6227 0.5618 C 0 0 0 0 0 0 12.6643 0.7406 -0.4188 O 0 0 0 0 0 0 10.6243 1.4036 0.6058 C 0 0 0 0 0 0 9.7502 1.1460 -0.6402 C 0 0 2 0 0 0 10.3260 1.2779 -1.5577 H 0 0 0 0 0 0 8.5472 2.0679 -0.6887 C 0 0 0 0 0 0 7.3632 1.6317 -0.6947 N 0 0 0 0 0 0 7.4091 0.1913 -0.6680 C 0 0 0 0 0 0 6.3401 -0.5244 -0.6623 N 0 0 0 0 0 0 5.1625 0.1457 -0.6887 N 0 0 0 0 0 0 3.9199 -0.4898 -0.6578 C 0 0 0 0 0 0 3.7840 -1.8253 -0.5543 C 0 0 0 0 0 0 2.7570 0.4187 -0.6900 C 0 0 0 0 0 0 1.6265 0.1724 0.1216 C 0 0 0 0 0 0 0.5123 1.0338 0.0832 C 0 0 0 0 0 0 0.5138 2.1497 -0.7745 C 0 0 0 0 0 0 1.6296 2.4007 -1.5947 C 0 0 0 0 0 0 2.7431 1.5387 -1.5532 C 0 0 0 0 0 0 9.0380 -0.5120 -0.6321 S 0 0 0 0 0 0 8.8058 3.4112 -0.7204 O 0 0 0 0 0 0 16.8744 -4.7542 0.8739 H 0 0 0 0 0 0 17.6303 -4.2176 -0.6307 H 0 0 0 0 0 0 17.8705 -3.2832 0.8496 H 0 0 0 0 0 0 16.3504 -3.3228 2.6937 H 0 0 0 0 0 0 15.0565 -2.2867 4.5123 H 0 0 0 0 0 0 13.1471 -0.8032 4.0130 H 0 0 0 0 0 0 13.8062 -1.4046 -0.2202 H 0 0 0 0 0 0 11.5752 -0.0585 2.4085 H 0 0 0 0 0 0 10.8930 2.4593 0.6609 H 0 0 0 0 0 0 10.0644 1.1782 1.5141 H 0 0 0 0 0 0 5.2606 1.1597 -0.6972 H 0 0 0 0 0 0 4.6427 -2.4785 -0.5079 H 0 0 0 0 0 0 2.8107 -2.2903 -0.5189 H 0 0 0 0 0 0 1.6156 -0.6767 0.7892 H 0 0 0 0 0 0 -0.3433 0.8371 0.7128 H 0 0 0 0 0 0 -0.3413 2.8095 -0.8062 H 0 0 0 0 0 0 1.6303 3.2513 -2.2608 H 0 0 0 0 0 0 3.5858 1.7326 -2.2011 H 0 0 0 0 0 0 7.9479 3.8033 -0.7739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03976479 > 14_R_29_16_13_15 > -28.1233 > 5.20676e-05 > 1 > 14_R_29_16_13_15 > 14_R_29_16_13_15 > ZINC03976479-1820 $$$$ ZINC03976639 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4211 5.0122 4.3502 C 0 0 0 0 0 0 -1.4333 5.9866 3.1841 C 0 0 0 0 0 0 -1.6046 7.3627 3.4460 C 0 0 0 0 0 0 -1.6203 8.2927 2.3909 C 0 0 0 0 0 0 -1.4592 7.8506 1.0662 C 0 0 0 0 0 0 -1.2870 6.4804 0.7957 C 0 0 0 0 0 0 -1.2827 5.5332 1.8490 C 0 0 0 0 0 0 -1.0886 4.1396 1.6343 N 0 0 0 0 0 0 -1.2601 3.4143 0.5149 C 0 0 0 0 0 0 -1.6652 3.8604 -0.5555 O 0 0 0 0 0 0 -0.9496 1.9237 0.6221 C 0 0 0 0 0 0 -0.0024 1.4405 -0.4971 C 0 0 2 0 0 0 -0.3617 1.7549 -1.4782 H 0 0 0 0 0 0 0.1481 -0.0685 -0.5004 C 0 0 0 0 0 0 1.2654 -0.6353 -0.3472 N 0 0 0 0 0 0 2.2747 0.3831 -0.2002 C 0 0 0 0 0 0 3.5154 0.0915 -0.0245 N 0 0 0 0 0 0 3.8283 -1.2263 0.0099 N 0 0 0 0 0 0 5.1259 -1.6977 0.2174 C 0 0 0 0 0 0 6.1719 -0.8816 0.4473 C 0 0 0 0 0 0 5.2601 -3.1676 0.2225 C 0 0 0 0 0 0 4.5667 -3.9566 -0.7225 C 0 0 0 0 0 0 4.7028 -5.3591 -0.7270 C 0 0 0 0 0 0 5.5395 -6.0055 0.2115 C 0 0 0 0 0 0 6.2394 -5.2147 1.1514 C 0 0 0 0 0 0 6.1035 -3.8120 1.1539 C 0 0 0 0 0 0 5.6810 -7.4764 0.2087 N 0 3 0 0 0 0 6.4269 -7.9882 1.0377 O 0 0 0 0 0 0 5.0440 -8.1178 -0.6210 O 0 5 0 0 0 0 1.6794 2.0533 -0.2689 S 0 0 0 0 0 0 -0.9971 -0.7970 -0.6750 O 0 0 0 0 0 0 -0.4527 4.5170 4.4241 H 0 0 0 0 0 0 -1.6071 5.5224 5.2957 H 0 0 0 0 0 0 -2.1964 4.2558 4.2245 H 0 0 0 0 0 0 -1.7252 7.7158 4.4599 H 0 0 0 0 0 0 -1.7520 9.3451 2.5976 H 0 0 0 0 0 0 -1.4639 8.5620 0.2532 H 0 0 0 0 0 0 -1.1506 6.1813 -0.2326 H 0 0 0 0 0 0 -0.8218 3.6213 2.4542 H 0 0 0 0 0 0 -1.9048 1.4018 0.5533 H 0 0 0 0 0 0 -0.5331 1.6809 1.6003 H 0 0 0 0 0 0 3.0253 -1.8444 -0.0961 H 0 0 0 0 0 0 7.1640 -1.2706 0.6182 H 0 0 0 0 0 0 6.0570 0.1923 0.4644 H 0 0 0 0 0 0 3.9349 -3.4850 -1.4618 H 0 0 0 0 0 0 4.1640 -5.9413 -1.4608 H 0 0 0 0 0 0 6.8860 -5.6852 1.8782 H 0 0 0 0 0 0 6.6434 -3.2301 1.8869 H 0 0 0 0 0 0 -0.6969 -1.6928 -0.6736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 31 49 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03976639 > 12_R_30_14_11_13 > -25.4924 > 8.69669e-05 > 1 > 12_R_30_14_11_13 > 12_R_30_14_11_13 > ZINC03976639-1821 $$$$ ZINC03977095 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.0974 9.1882 -0.6210 C 0 0 0 0 0 0 -7.2101 8.5369 0.2760 O 0 0 0 0 0 0 -6.3703 9.3039 1.0548 C 0 0 0 0 0 0 -6.1779 10.6942 0.8622 C 0 0 0 0 0 0 -5.2859 11.4147 1.6806 C 0 0 0 0 0 0 -4.6021 10.7510 2.7203 C 0 0 0 0 0 0 -4.7884 9.3710 2.9186 C 0 0 0 0 0 0 -5.6658 8.6371 2.0832 C 0 0 0 0 0 0 -5.8880 7.2834 2.2078 O 0 0 0 0 0 0 -5.2581 6.5704 3.2661 C 0 0 0 0 0 0 -5.6154 5.0883 3.2830 C 0 0 0 0 0 0 -6.5055 4.5761 2.3112 C 0 0 0 0 0 0 -6.8524 3.2132 2.3006 C 0 0 0 0 0 0 -6.3125 2.3436 3.2634 C 0 0 0 0 0 0 -5.4250 2.8351 4.2408 C 0 0 0 0 0 0 -5.0697 4.2109 4.2592 C 0 0 0 0 0 0 -4.1762 4.6689 5.2585 C 0 0 0 0 0 0 -3.6493 3.7789 6.2144 C 0 0 0 0 0 0 -4.0071 2.4192 6.1859 C 0 0 0 0 0 0 -4.8937 1.9487 5.2005 C 0 0 0 0 0 0 -5.0717 12.8573 1.4323 C 0 0 0 0 0 0 -3.9919 13.4489 1.0224 N 0 0 0 0 0 0 -3.0452 12.4836 0.7318 N 0 0 0 0 0 0 -1.8098 12.8152 0.3012 C 0 0 0 0 0 0 -0.5735 14.3411 -0.2433 H 0 0 0 0 0 0 -0.8517 11.7390 0.0269 C 0 0 0 0 0 0 0.3252 11.8900 -0.7662 C 0 0 0 0 0 0 1.0040 10.7781 -0.7899 N 0 0 0 0 0 0 0.2403 9.8817 -0.0243 O 0 0 0 0 0 0 -0.9135 10.5106 0.4746 N 0 0 0 0 0 0 0.7798 13.0514 -1.4089 N 0 0 0 0 0 0 -8.7259 9.9161 -0.1060 H 0 0 0 0 0 0 -7.5563 9.6816 -1.4290 H 0 0 0 0 0 0 -8.7568 8.4469 -1.0730 H 0 0 0 0 0 0 -6.7033 11.2181 0.0775 H 0 0 0 0 0 0 -3.9399 11.2923 3.3824 H 0 0 0 0 0 0 -4.2507 8.8938 3.7244 H 0 0 0 0 0 0 -5.5538 7.0037 4.2229 H 0 0 0 0 0 0 -4.1751 6.6557 3.1654 H 0 0 0 0 0 0 -6.9337 5.2264 1.5619 H 0 0 0 0 0 0 -7.5343 2.8346 1.5529 H 0 0 0 0 0 0 -6.5846 1.2979 3.2484 H 0 0 0 0 0 0 -3.8795 5.7042 5.3145 H 0 0 0 0 0 0 -2.9695 4.1392 6.9730 H 0 0 0 0 0 0 -3.6035 1.7363 6.9198 H 0 0 0 0 0 0 -5.1647 0.9028 5.1861 H 0 0 0 0 0 0 -5.9396 13.4939 1.6151 H 0 0 0 0 0 0 -3.2815 11.5030 0.8648 H 0 0 0 0 0 0 0.4464 13.0874 -2.3659 H 0 0 0 0 0 0 1.7885 12.9872 -1.5125 H 0 0 0 0 0 0 -1.4860 14.1153 0.1536 N 0 3 0 0 0 0 -2.1555 14.8407 0.3736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 26 1 0 0 0 24 51 2 0 0 0 25 51 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03977095 > 77.7721 > 9.8064e-05 > 1 > ZINC03977095-1822 $$$$ ZINC03977098 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.9090 0.3632 0.3272 C 0 0 0 0 0 0 1.7109 1.6018 -0.0155 C 0 0 0 0 0 0 3.0942 1.5011 -0.2683 C 0 0 0 0 0 0 3.8399 2.6539 -0.5806 C 0 0 0 0 0 0 3.2052 3.9096 -0.6420 C 0 0 0 0 0 0 1.8198 4.0177 -0.3964 C 0 0 0 0 0 0 1.0782 2.8610 -0.0758 C 0 0 0 0 0 0 1.1301 5.3697 -0.4387 C 0 0 0 0 0 0 1.8045 6.2936 -1.2848 O 0 0 0 0 0 0 1.2862 7.5625 -1.4163 C 0 0 0 0 0 0 0.1272 8.0280 -0.7476 C 0 0 0 0 0 0 -0.3308 9.3455 -0.9476 C 0 0 0 0 0 0 0.3492 10.2178 -1.8222 C 0 0 0 0 0 0 1.5166 9.7598 -2.4737 C 0 0 0 0 0 0 1.9729 8.4430 -2.2744 C 0 0 0 0 0 0 -0.1621 11.5915 -2.0031 C 0 0 0 0 0 0 -0.2961 12.2171 -3.1231 N 0 0 0 0 0 0 -0.0512 11.5689 -4.2918 N 0 0 0 0 0 0 -0.1011 12.1157 -5.5131 C 0 0 0 0 0 0 -0.4076 13.2880 -5.7299 O 0 0 0 0 0 0 0.2559 11.1391 -6.5915 C 0 0 0 0 0 0 0.2366 11.3285 -7.9515 C 0 0 0 0 0 0 0.6767 10.1104 -8.4584 N 0 0 0 0 0 0 0.9433 9.2384 -7.4558 N 0 0 0 0 0 0 0.6891 9.8331 -6.3370 N 0 0 0 0 0 0 0.8827 9.7258 -9.8091 C 0 0 0 0 0 0 0.6954 8.3971 -10.3095 C 0 0 0 0 0 0 0.9670 8.3498 -11.5862 N 0 0 0 0 0 0 1.3320 9.6631 -11.9212 O 0 0 0 0 0 0 1.2682 10.5005 -10.7953 N 0 0 0 0 0 0 0.2670 7.2484 -9.6263 N 0 0 0 0 0 0 -0.1439 12.5097 -8.7949 C 0 0 0 0 0 0 0.8964 0.2102 1.4066 H 0 0 0 0 0 0 -0.1205 0.4569 -0.0195 H 0 0 0 0 0 0 1.3408 -0.5222 -0.1403 H 0 0 0 0 0 0 3.5897 0.5419 -0.2218 H 0 0 0 0 0 0 4.9002 2.5762 -0.7720 H 0 0 0 0 0 0 3.7842 4.7907 -0.8789 H 0 0 0 0 0 0 0.0195 2.9417 0.1238 H 0 0 0 0 0 0 0.1067 5.2287 -0.7903 H 0 0 0 0 0 0 1.0889 5.7554 0.5810 H 0 0 0 0 0 0 -0.4305 7.3946 -0.0751 H 0 0 0 0 0 0 -1.2188 9.6802 -0.4302 H 0 0 0 0 0 0 2.0776 10.4173 -3.1228 H 0 0 0 0 0 0 2.8637 8.1025 -2.7824 H 0 0 0 0 0 0 -0.4668 12.1191 -1.0985 H 0 0 0 0 0 0 0.2054 10.5921 -4.2364 H 0 0 0 0 0 0 0.0648 7.2586 -8.6369 H 0 0 0 0 0 0 0.1873 6.3674 -10.1113 H 0 0 0 0 0 0 0.7416 13.0672 -9.1010 H 0 0 0 0 0 0 -0.6780 12.2019 -9.6939 H 0 0 0 0 0 0 -0.7981 13.1950 -8.2566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03977098 > 54.0884 > 8.55183e-05 > 1 > ZINC03977098-1823 $$$$ ZINC03977110 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -9.0875 -6.9820 -2.5076 C 0 0 0 0 0 0 -7.8636 -6.3513 -1.8765 C 0 0 0 0 0 0 -7.3675 -5.1255 -2.3652 C 0 0 0 0 0 0 -6.2315 -4.5372 -1.7758 C 0 0 0 0 0 0 -5.5874 -5.1656 -0.6890 C 0 0 0 0 0 0 -6.0823 -6.3951 -0.2061 C 0 0 0 0 0 0 -7.2182 -6.9844 -0.7948 C 0 0 0 0 0 0 -4.3501 -4.5482 -0.0620 C 0 0 0 0 0 0 -4.3246 -3.1326 -0.2024 O 0 0 0 0 0 0 -3.2521 -2.4405 0.3152 C 0 0 0 0 0 0 -2.1516 -3.0449 0.9718 C 0 0 0 0 0 0 -1.1021 -2.2523 1.4742 C 0 0 0 0 0 0 -1.1360 -0.8540 1.3218 C 0 0 0 0 0 0 -2.2175 -0.2371 0.6530 C 0 0 0 0 0 0 -3.2720 -1.0390 0.1687 C 0 0 0 0 0 0 -2.2955 1.2265 0.4757 C 0 0 0 0 0 0 -1.3423 2.0013 0.0820 N 0 0 0 0 0 0 -0.1623 1.4656 -0.3260 N 0 0 0 0 0 0 0.9231 2.1579 -0.6944 C 0 0 0 0 0 0 0.9774 3.3873 -0.7245 O 0 0 0 0 0 0 2.0697 1.2691 -1.0678 C 0 0 0 0 0 0 3.3023 1.6308 -1.5531 C 0 0 0 0 0 0 3.9639 0.4172 -1.7044 N 0 0 0 0 0 0 3.1702 -0.6159 -1.3311 N 0 0 0 0 0 0 2.0344 -0.1257 -0.9567 N 0 0 0 0 0 0 5.2880 0.1708 -2.1507 C 0 0 0 0 0 0 5.6839 -0.9783 -2.9075 C 0 0 0 0 0 0 6.9632 -0.9329 -3.1665 N 0 0 0 0 0 0 7.4038 0.2613 -2.5748 O 0 0 0 0 0 0 6.3382 0.9310 -1.9510 N 0 0 0 0 0 0 4.8954 -2.0416 -3.3740 N 0 0 0 0 0 0 3.9001 2.9681 -1.8782 C 0 0 0 0 0 0 -9.0532 -8.0687 -2.4246 H 0 0 0 0 0 0 -9.9911 -6.6274 -2.0113 H 0 0 0 0 0 0 -9.1544 -6.7283 -3.5660 H 0 0 0 0 0 0 -7.8544 -4.6305 -3.1931 H 0 0 0 0 0 0 -5.8559 -3.5993 -2.1590 H 0 0 0 0 0 0 -5.5929 -6.8900 0.6200 H 0 0 0 0 0 0 -7.5910 -7.9237 -0.4122 H 0 0 0 0 0 0 -3.4765 -4.9896 -0.5439 H 0 0 0 0 0 0 -4.3243 -4.8131 0.9964 H 0 0 0 0 0 0 -2.0900 -4.1137 1.1087 H 0 0 0 0 0 0 -0.2706 -2.7183 1.9831 H 0 0 0 0 0 0 -0.3324 -0.2579 1.7320 H 0 0 0 0 0 0 -4.1116 -0.5805 -0.3340 H 0 0 0 0 0 0 -3.2590 1.6907 0.6895 H 0 0 0 0 0 0 -0.0931 0.4568 -0.3460 H 0 0 0 0 0 0 3.8978 -2.0739 -3.2212 H 0 0 0 0 0 0 5.3067 -2.7704 -3.9374 H 0 0 0 0 0 0 4.5143 3.3278 -1.0524 H 0 0 0 0 0 0 4.5255 2.9196 -2.7696 H 0 0 0 0 0 0 3.1313 3.7161 -2.0709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03977110 > 53.906 > 9.8086e-05 > 1 > ZINC03977110-1824 $$$$ ZINC03977111 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.0327 1.9998 -1.5486 C 0 0 0 0 0 0 5.8088 3.0031 -0.4302 C 0 0 0 0 0 0 6.9218 3.4808 0.2948 C 0 0 0 0 0 0 6.7485 4.4102 1.3369 C 0 0 0 0 0 0 5.4590 4.8680 1.6611 C 0 0 0 0 0 0 4.3446 4.3962 0.9424 C 0 0 0 0 0 0 4.5067 3.4633 -0.1069 C 0 0 0 0 0 0 3.2909 2.9596 -0.8761 C 0 0 0 0 0 0 2.0702 3.5467 -0.4385 O 0 0 0 0 0 0 0.8999 3.1685 -1.0587 C 0 0 0 0 0 0 0.8214 2.2225 -2.1107 C 0 0 0 0 0 0 -0.4225 1.9043 -2.6879 C 0 0 0 0 0 0 -1.5981 2.5194 -2.2194 C 0 0 0 0 0 0 -1.5393 3.4514 -1.1587 C 0 0 0 0 0 0 -0.2858 3.7758 -0.5991 C 0 0 0 0 0 0 -2.7471 4.1238 -0.6404 C 0 0 0 0 0 0 -3.8735 3.5624 -0.3578 N 0 0 0 0 0 0 -3.9874 2.2099 -0.4194 N 0 0 0 0 0 0 -5.1117 1.5115 -0.2165 C 0 0 0 0 0 0 -6.1950 2.0203 0.0715 O 0 0 0 0 0 0 -4.9068 0.0365 -0.3792 C 0 0 0 0 0 0 -5.8151 -0.9744 -0.1820 C 0 0 0 0 0 0 -5.0977 -2.1244 -0.4919 N 0 0 0 0 0 0 -3.8279 -1.8193 -0.8542 N 0 0 0 0 0 0 -3.6954 -0.5355 -0.7845 N 0 0 0 0 0 0 -5.5312 -3.4753 -0.4914 C 0 0 0 0 0 0 -4.7012 -4.5890 -0.1445 C 0 0 0 0 0 0 -5.3732 -5.7046 -0.2428 N 0 0 0 0 0 0 -6.6563 -5.3116 -0.6546 O 0 0 0 0 0 0 -6.7279 -3.9162 -0.7990 N 0 0 0 0 0 0 -3.3616 -4.5936 0.2746 N 0 0 0 0 0 0 -7.2500 -0.9631 0.2566 C 0 0 0 0 0 0 5.6965 2.4076 -2.5021 H 0 0 0 0 0 0 7.0883 1.7462 -1.6499 H 0 0 0 0 0 0 5.4876 1.0766 -1.3512 H 0 0 0 0 0 0 7.9181 3.1373 0.0563 H 0 0 0 0 0 0 7.6049 4.7716 1.8877 H 0 0 0 0 0 0 5.3229 5.5813 2.4610 H 0 0 0 0 0 0 3.3614 4.7583 1.2052 H 0 0 0 0 0 0 3.2381 1.8766 -0.7555 H 0 0 0 0 0 0 3.4408 3.1808 -1.9338 H 0 0 0 0 0 0 1.7006 1.7306 -2.4978 H 0 0 0 0 0 0 -0.4747 1.1897 -3.4968 H 0 0 0 0 0 0 -2.5429 2.2796 -2.6877 H 0 0 0 0 0 0 -0.2239 4.4956 0.2048 H 0 0 0 0 0 0 -2.6698 5.1986 -0.4718 H 0 0 0 0 0 0 -3.1536 1.6840 -0.6452 H 0 0 0 0 0 0 -2.8402 -3.7388 0.4045 H 0 0 0 0 0 0 -2.9138 -5.4593 0.5348 H 0 0 0 0 0 0 -7.9174 -1.0108 -0.6041 H 0 0 0 0 0 0 -7.4751 -1.8082 0.9072 H 0 0 0 0 0 0 -7.4926 -0.0595 0.8155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03977111 > 56.2818 > 0.000148723 > 1 > ZINC03977111-1825 $$$$ ZINC03977142 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.1016 2.3795 -5.1343 C 0 0 0 0 0 0 -1.3689 2.9531 -4.5187 C 0 0 0 0 0 0 -2.3509 3.4818 -5.2774 C 0 0 0 0 0 0 -3.5482 4.0217 -4.6832 C 0 0 0 0 0 0 -3.6774 3.9930 -3.3485 C 0 0 0 0 0 0 -2.6804 3.4509 -2.4996 N 0 0 0 0 0 0 -1.4795 2.9060 -3.0605 C 0 0 0 0 0 0 -0.5632 2.4055 -2.2893 N 0 0 0 0 0 0 -0.7283 2.3857 -0.9120 C 0 0 0 0 0 0 -1.8360 2.8834 -0.3174 C 0 0 0 0 0 0 -2.8967 3.4699 -1.1452 C 0 0 0 0 0 0 -3.9171 3.9545 -0.6419 O 0 0 0 0 0 0 -2.0173 2.8859 1.1272 C 0 0 0 0 0 0 -1.3527 3.7053 1.9689 C 0 0 0 0 0 0 -0.4369 4.6853 1.4762 C 0 0 0 0 0 0 0.2886 5.5093 1.1023 N 0 0 0 0 0 0 -1.5677 3.6013 3.4117 C 0 0 0 0 0 0 -2.3249 2.8078 3.9615 O 0 0 0 0 0 0 -0.8583 4.4377 4.1685 N 0 0 0 0 0 0 0.3184 1.7472 -0.2598 N 0 0 0 0 0 0 0.3794 0.2854 -0.2410 C 0 0 0 0 0 0 -0.8933 -0.3870 0.2488 C 0 0 0 0 0 0 -1.0459 -0.7253 1.6097 C 0 0 0 0 0 0 -2.2437 -1.3109 2.0634 C 0 0 0 0 0 0 -3.2911 -1.5666 1.1575 C 0 0 0 0 0 0 -3.1399 -1.2390 -0.2035 C 0 0 0 0 0 0 -1.9428 -0.6519 -0.6566 C 0 0 0 0 0 0 1.6130 2.4135 -0.1328 C 0 0 0 0 0 0 2.1936 2.5122 1.2742 C 0 0 0 0 0 0 1.5096 2.0206 2.4092 C 0 0 0 0 0 0 2.0741 2.1417 3.6932 C 0 0 0 0 0 0 3.3302 2.7558 3.8543 C 0 0 0 0 0 0 4.0180 3.2501 2.7298 C 0 0 0 0 0 0 3.4507 3.1285 1.4462 C 0 0 0 0 0 0 -0.1129 2.4592 -6.2213 H 0 0 0 0 0 0 0.7755 2.9130 -4.7659 H 0 0 0 0 0 0 0.0054 1.3258 -4.8739 H 0 0 0 0 0 0 -2.2452 3.5049 -6.3523 H 0 0 0 0 0 0 -4.3288 4.4429 -5.3020 H 0 0 0 0 0 0 -4.5593 4.3868 -2.8605 H 0 0 0 0 0 0 -2.7191 2.1703 1.5323 H 0 0 0 0 0 0 -0.1965 5.0920 3.7767 H 0 0 0 0 0 0 -0.9960 4.3790 5.1652 H 0 0 0 0 0 0 0.5968 -0.0671 -1.2501 H 0 0 0 0 0 0 1.2110 -0.0467 0.3820 H 0 0 0 0 0 0 -0.2506 -0.5321 2.3139 H 0 0 0 0 0 0 -2.3611 -1.5587 3.1085 H 0 0 0 0 0 0 -4.2112 -2.0115 1.5079 H 0 0 0 0 0 0 -3.9446 -1.4319 -0.8980 H 0 0 0 0 0 0 -1.8341 -0.3873 -1.6986 H 0 0 0 0 0 0 2.3351 1.9030 -0.7713 H 0 0 0 0 0 0 1.5314 3.4270 -0.5296 H 0 0 0 0 0 0 0.5397 1.5596 2.3077 H 0 0 0 0 0 0 1.5400 1.7647 4.5537 H 0 0 0 0 0 0 3.7653 2.8490 4.8389 H 0 0 0 0 0 0 4.9807 3.7253 2.8514 H 0 0 0 0 0 0 3.9831 3.5179 0.5902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03977142 > 35.7807 > 5.52791e-05 > 1 > ZINC03977142-1826 $$$$ ZINC03977143 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.5266 -0.8893 0.2624 C 0 0 0 0 0 0 -1.2864 -0.0088 0.2347 C 0 0 0 0 0 0 -1.3641 1.3326 0.3536 C 0 0 0 0 0 0 -0.1812 2.1561 0.3262 C 0 0 0 0 0 0 1.0139 1.5655 0.1775 C 0 0 0 0 0 0 1.1568 0.1613 0.0473 N 0 0 0 0 0 0 0.0026 -0.6821 0.0720 C 0 0 0 0 0 0 0.1270 -1.9669 -0.0511 N 0 0 0 0 0 0 1.3730 -2.5707 -0.1857 C 0 0 0 0 0 0 2.5053 -1.8185 -0.2203 C 0 0 0 0 0 0 2.4151 -0.3559 -0.1111 C 0 0 0 0 0 0 3.4233 0.3606 -0.1700 O 0 0 0 0 0 0 3.8503 -2.3760 -0.3021 C 0 0 0 0 0 0 4.5201 -3.0305 0.6737 C 0 0 0 0 0 0 5.8050 -3.5756 0.3822 C 0 0 0 0 0 0 6.8162 -4.0818 0.1304 N 0 0 0 0 0 0 3.9943 -3.2003 2.0301 C 0 0 0 0 0 0 3.1931 -2.4560 2.5877 O 0 0 0 0 0 0 4.4483 -4.2649 2.6889 N 0 0 0 0 0 0 1.2710 -3.9630 -0.3391 N 0 0 0 0 0 0 0.2984 -4.7739 0.3989 C 0 0 0 0 0 0 0.8714 -5.4116 1.6509 C 0 0 0 0 0 0 1.3959 -6.7207 1.6135 C 0 0 0 0 0 0 1.9208 -7.3055 2.7832 C 0 0 0 0 0 0 1.9222 -6.5842 3.9933 C 0 0 0 0 0 0 1.4027 -5.2757 4.0323 C 0 0 0 0 0 0 0.8806 -4.6908 2.8622 C 0 0 0 0 0 0 2.1225 -4.7557 -1.2316 C 0 0 0 0 0 0 2.2835 -4.2116 -2.6437 C 0 0 0 0 0 0 1.2057 -3.5833 -3.3051 C 0 0 0 0 0 0 1.3695 -3.0809 -4.6104 C 0 0 0 0 0 0 2.6100 -3.2101 -5.2639 C 0 0 0 0 0 0 3.6856 -3.8435 -4.6122 C 0 0 0 0 0 0 3.5220 -4.3455 -3.3064 C 0 0 0 0 0 0 -3.4342 -0.2988 0.3871 H 0 0 0 0 0 0 -2.6144 -1.4524 -0.6675 H 0 0 0 0 0 0 -2.4696 -1.6000 1.0879 H 0 0 0 0 0 0 -2.3277 1.8060 0.4730 H 0 0 0 0 0 0 -0.2547 3.2304 0.4260 H 0 0 0 0 0 0 1.9284 2.1432 0.1556 H 0 0 0 0 0 0 4.3462 -2.2680 -1.2552 H 0 0 0 0 0 0 5.0969 -4.9225 2.2865 H 0 0 0 0 0 0 4.0374 -4.4359 3.5939 H 0 0 0 0 0 0 -0.5695 -4.1846 0.6938 H 0 0 0 0 0 0 -0.1082 -5.5519 -0.2480 H 0 0 0 0 0 0 1.3919 -7.2818 0.6905 H 0 0 0 0 0 0 2.3158 -8.3108 2.7538 H 0 0 0 0 0 0 2.3176 -7.0357 4.8918 H 0 0 0 0 0 0 1.4046 -4.7150 4.9561 H 0 0 0 0 0 0 0.5004 -3.6787 2.8885 H 0 0 0 0 0 0 3.0999 -4.8852 -0.7700 H 0 0 0 0 0 0 1.7251 -5.7655 -1.3361 H 0 0 0 0 0 0 0.2536 -3.4751 -2.8046 H 0 0 0 0 0 0 0.5435 -2.5942 -5.1085 H 0 0 0 0 0 0 2.7364 -2.8233 -6.2649 H 0 0 0 0 0 0 4.6373 -3.9433 -5.1143 H 0 0 0 0 0 0 4.3545 -4.8286 -2.8153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03977143 > 38.2727 > 9.82707e-05 > 1 > ZINC03977143-1827 $$$$ ZINC03977156 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1958 -0.2376 8.1836 C 0 0 0 0 0 0 -0.2220 0.9963 8.7189 C 0 0 0 0 0 0 -0.7867 1.9707 7.8750 C 0 0 0 0 0 0 -0.9337 1.6980 6.5043 C 0 0 0 0 0 0 -0.5185 0.4552 5.9329 C 0 0 0 0 0 0 0.0519 -0.5023 6.8057 C 0 0 0 0 0 0 -0.7878 0.5338 4.5246 C 0 0 0 0 0 0 -1.3996 1.7357 4.2741 C 0 0 0 0 0 0 -1.4365 2.4516 5.4580 N 0 0 0 0 0 0 -1.7572 3.4133 5.5062 H 0 0 0 0 0 0 -0.4574 -0.4973 3.5196 C 0 0 0 0 0 0 0.1404 -0.2553 2.4012 N 0 0 0 0 0 0 0.6279 0.9956 2.2168 N 0 0 0 0 0 0 0.9729 1.5550 1.0492 C 0 0 0 0 0 0 1.0503 0.9395 -0.0108 O 0 0 0 0 0 0 1.2710 3.0599 1.0887 C 0 0 0 0 0 0 0.3548 3.8138 2.0789 C 0 0 0 0 0 0 0.5073 5.3443 2.0869 C 0 0 0 0 0 0 -0.4143 6.0113 3.1174 C 0 0 0 0 0 0 -1.0523 5.3290 3.9235 O 0 0 0 0 0 0 -0.4790 7.3485 3.0706 N 0 0 0 0 0 0 -1.2055 8.1086 3.9265 N 0 0 0 0 0 0 -1.2618 9.3831 3.7428 C 0 0 0 0 0 0 -0.7333 10.1024 2.5702 C 0 0 0 0 0 0 -0.8653 9.7350 1.2548 C 0 0 0 0 0 0 -0.2448 10.7042 0.4805 N 0 0 0 0 0 0 -0.2123 10.6807 -0.5290 H 0 0 0 0 0 0 0.2681 11.7170 1.2723 C 0 0 0 0 0 0 -0.0413 11.3599 2.6196 C 0 0 0 0 0 0 0.3751 12.2501 3.6386 C 0 0 0 0 0 0 1.0679 13.4389 3.3292 C 0 0 0 0 0 0 1.3605 13.7644 1.9908 C 0 0 0 0 0 0 0.9588 12.8994 0.9561 C 0 0 0 0 0 0 0.6329 -0.9836 8.8331 H 0 0 0 0 0 0 -0.1066 1.1951 9.7755 H 0 0 0 0 0 0 -1.1054 2.9199 8.2784 H 0 0 0 0 0 0 0.3852 -1.4488 6.4077 H 0 0 0 0 0 0 -1.7775 2.1527 3.3500 H 0 0 0 0 0 0 -0.7357 -1.5270 3.7463 H 0 0 0 0 0 0 0.5799 1.5784 3.0406 H 0 0 0 0 0 0 2.3200 3.1997 1.3505 H 0 0 0 0 0 0 1.1408 3.4578 0.0817 H 0 0 0 0 0 0 -0.6854 3.5704 1.8552 H 0 0 0 0 0 0 0.5508 3.4581 3.0918 H 0 0 0 0 0 0 1.5377 5.6148 2.3195 H 0 0 0 0 0 0 0.2832 5.7441 1.0975 H 0 0 0 0 0 0 0.0614 7.8683 2.3943 H 0 0 0 0 0 0 -1.7356 9.9871 4.5175 H 0 0 0 0 0 0 -1.3637 8.8808 0.8144 H 0 0 0 0 0 0 0.1621 12.0131 4.6701 H 0 0 0 0 0 0 1.3776 14.1049 4.1233 H 0 0 0 0 0 0 1.8918 14.6777 1.7601 H 0 0 0 0 0 0 1.1800 13.1485 -0.0707 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03977156 > 22.807 > 0.000120353 > 1 > ZINC03977156-1828 $$$$ ZINC03977158 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.3874 6.2160 -1.3230 C 0 0 0 0 0 0 -0.7082 4.9209 -1.7719 C 0 0 0 0 0 0 -0.4120 3.8082 -0.9635 C 0 0 0 0 0 0 0.2022 4.0038 0.2860 C 0 0 0 0 0 0 0.5409 5.3040 0.7705 C 0 0 0 0 0 0 0.2288 6.4026 -0.0683 C 0 0 0 0 0 0 1.1464 5.1189 2.0661 C 0 0 0 0 0 0 1.1681 3.7773 2.3424 C 0 0 0 0 0 0 0.5986 3.1121 1.2670 N 0 0 0 0 0 0 0.4931 2.1093 1.2195 H 0 0 0 0 0 0 1.6632 6.1561 2.9657 C 0 0 0 0 0 0 1.6229 7.4017 2.6574 N 0 0 0 0 0 0 2.1248 8.2864 3.5501 N 0 0 0 0 0 0 2.1448 9.6114 3.3484 C 0 0 0 0 0 0 1.7028 10.1474 2.3284 O 0 0 0 0 0 0 2.7607 10.4584 4.4712 C 0 0 0 0 0 0 2.6652 11.9656 4.1783 C 0 0 0 0 0 0 3.3086 12.8926 5.2348 C 0 0 0 0 0 0 3.0700 14.3791 4.9338 C 0 0 0 0 0 0 2.9280 15.1788 5.8551 O 0 0 0 0 0 0 3.0269 14.7149 3.6375 N 0 0 0 0 0 0 2.6479 15.9090 3.1210 N 0 0 0 0 0 0 2.3487 15.9391 1.8654 C 0 0 0 0 0 0 2.2373 14.7388 1.0114 C 0 0 0 0 0 0 1.5334 13.6004 1.3117 C 0 0 0 0 0 0 1.7704 12.6748 0.3105 N 0 0 0 0 0 0 1.4396 11.7165 0.3626 H 0 0 0 0 0 0 2.5516 13.2233 -0.6916 C 0 0 0 0 0 0 2.8580 14.5545 -0.2704 C 0 0 0 0 0 0 3.6696 15.3360 -1.1274 C 0 0 0 0 0 0 4.1479 14.8188 -2.3494 C 0 0 0 0 0 0 3.8304 13.5030 -2.7384 C 0 0 0 0 0 0 3.0311 12.6995 -1.9042 C 0 0 0 0 0 0 -0.6147 7.0728 -1.9422 H 0 0 0 0 0 0 -1.1809 4.7840 -2.7347 H 0 0 0 0 0 0 -0.6570 2.8141 -1.3046 H 0 0 0 0 0 0 0.4687 7.4026 0.2634 H 0 0 0 0 0 0 1.5390 3.2460 3.2083 H 0 0 0 0 0 0 2.0892 5.8352 3.9174 H 0 0 0 0 0 0 2.4977 7.8969 4.4018 H 0 0 0 0 0 0 2.2514 10.2295 5.4079 H 0 0 0 0 0 0 3.8052 10.1692 4.5906 H 0 0 0 0 0 0 3.1347 12.1433 3.2092 H 0 0 0 0 0 0 1.6116 12.2296 4.0715 H 0 0 0 0 0 0 2.8968 12.6767 6.2214 H 0 0 0 0 0 0 4.3832 12.7197 5.2963 H 0 0 0 0 0 0 3.1473 13.9904 2.9437 H 0 0 0 0 0 0 2.1708 16.9078 1.3973 H 0 0 0 0 0 0 0.9182 13.3603 2.1689 H 0 0 0 0 0 0 3.9288 16.3430 -0.8374 H 0 0 0 0 0 0 4.7653 15.4334 -2.9901 H 0 0 0 0 0 0 4.2023 13.1104 -3.6748 H 0 0 0 0 0 0 2.7875 11.6886 -2.1946 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03977158 > 20.6651 > 0.0001226 > 1 > ZINC03977158-1829 $$$$ ZINC03977160 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.2777 14.7821 -2.3220 C 0 0 0 0 0 0 3.9668 13.4645 -2.7104 C 0 0 0 0 0 0 3.1413 12.6697 -1.8935 C 0 0 0 0 0 0 2.6294 13.2040 -0.6988 C 0 0 0 0 0 0 2.9281 14.5373 -0.2789 C 0 0 0 0 0 0 3.7667 15.3098 -1.1179 C 0 0 0 0 0 0 2.2724 14.7329 0.9837 C 0 0 0 0 0 0 1.5558 13.5993 1.2719 C 0 0 0 0 0 0 1.8181 12.6655 0.2846 N 0 0 0 0 0 0 1.4818 11.7090 0.3336 H 0 0 0 0 0 0 2.3629 15.9394 1.8313 C 0 0 0 0 0 0 2.6244 15.9183 3.0955 N 0 0 0 0 0 0 2.9833 14.7270 3.6325 N 0 0 0 0 0 0 2.9868 14.4015 4.9322 C 0 0 0 0 0 0 2.8203 15.2092 5.8423 O 0 0 0 0 0 0 3.2106 12.9167 5.2521 C 0 0 0 0 0 0 2.5949 11.9834 4.1846 C 0 0 0 0 0 0 2.6759 10.4784 4.4925 C 0 0 0 0 0 0 2.0898 9.6244 3.3591 C 0 0 0 0 0 0 1.6805 10.1536 2.3219 O 0 0 0 0 0 0 2.0579 8.3013 3.5712 N 0 0 0 0 0 0 1.5788 7.4111 2.6715 N 0 0 0 0 0 0 1.6044 6.1680 2.9913 C 0 0 0 0 0 0 1.1099 5.1254 2.0855 C 0 0 0 0 0 0 1.1175 3.7861 2.3737 C 0 0 0 0 0 0 0.5771 3.1141 1.2874 N 0 0 0 0 0 0 0.4687 2.1114 1.2453 H 0 0 0 0 0 0 0.2139 3.9990 0.2877 C 0 0 0 0 0 0 0.5438 5.3019 0.7711 C 0 0 0 0 0 0 0.2616 6.3946 -0.0858 C 0 0 0 0 0 0 -0.3181 6.1998 -1.3567 C 0 0 0 0 0 0 -0.6312 4.9024 -1.8040 C 0 0 0 0 0 0 -0.3640 3.7953 -0.9778 C 0 0 0 0 0 0 4.9152 15.3899 -2.9493 H 0 0 0 0 0 0 4.3638 13.0638 -3.6329 H 0 0 0 0 0 0 2.9026 11.6575 -2.1833 H 0 0 0 0 0 0 4.0212 16.3180 -0.8279 H 0 0 0 0 0 0 0.9152 13.3676 2.1126 H 0 0 0 0 0 0 2.2029 16.9050 1.3506 H 0 0 0 0 0 0 3.1215 13.9965 2.9484 H 0 0 0 0 0 0 2.7692 12.7105 6.2278 H 0 0 0 0 0 0 4.2822 12.7404 5.3465 H 0 0 0 0 0 0 3.0933 12.1514 3.2283 H 0 0 0 0 0 0 1.5458 12.2504 4.0448 H 0 0 0 0 0 0 2.1385 10.2591 5.4157 H 0 0 0 0 0 0 3.7153 10.1864 4.6448 H 0 0 0 0 0 0 2.4038 7.9175 4.4368 H 0 0 0 0 0 0 2.0007 5.8534 3.9579 H 0 0 0 0 0 0 1.4602 3.2606 3.2546 H 0 0 0 0 0 0 0.4959 7.3964 0.2444 H 0 0 0 0 0 0 -0.5231 7.0523 -1.9895 H 0 0 0 0 0 0 -1.0757 4.7592 -2.7792 H 0 0 0 0 0 0 -0.6031 2.7994 -1.3176 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03977160 > 20.6648 > 9.04382e-05 > 1 > ZINC03977160-1830 $$$$ ZINC03977188 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.6881 -1.7951 -4.4443 C 0 0 0 0 0 0 0.8769 -2.5623 -3.2680 O 0 0 0 0 0 0 2.1245 -2.7697 -2.8097 C 0 0 0 0 0 0 3.1291 -2.3519 -3.3865 O 0 0 0 0 0 0 2.1374 -3.5179 -1.5178 C 0 0 0 0 0 0 3.1821 -4.2962 -1.1446 C 0 0 0 0 0 0 3.2274 -5.0167 0.0581 N 0 0 0 0 0 0 4.3812 -5.7224 0.2914 C 0 0 0 0 0 0 4.5655 -6.4201 1.2941 O 0 0 0 0 0 0 5.3590 -5.5770 -0.7886 C 0 0 0 0 0 0 6.5975 -6.1124 -0.8784 C 0 0 0 0 0 0 7.3796 -6.8752 0.1095 C 0 0 0 0 0 0 7.5018 -6.4647 1.4556 C 0 0 0 0 0 0 8.2682 -7.2158 2.3678 C 0 0 0 0 0 0 8.9281 -8.3828 1.9372 C 0 0 0 0 0 0 8.8215 -8.7930 0.5961 C 0 0 0 0 0 0 8.0527 -8.0407 -0.3128 C 0 0 0 0 0 0 9.6733 -9.1192 2.8089 O 0 0 0 0 0 0 4.6443 -4.6136 -2.0514 S 0 0 0 0 0 0 2.0962 -4.9878 0.9373 C 0 0 0 0 0 0 1.0240 -4.2125 0.6337 C 0 0 0 0 0 0 0.9195 -3.3446 -0.6105 C 0 0 1 0 0 0 0.0626 -3.7397 -1.1590 H 0 0 0 0 0 0 0.6208 -1.8918 -0.2492 C 0 0 0 0 0 0 -0.6636 -1.3513 -0.4753 C 0 0 0 0 0 0 -0.9412 -0.0132 -0.1351 C 0 0 0 0 0 0 0.0650 0.7924 0.4331 C 0 0 0 0 0 0 1.3462 0.2583 0.6617 C 0 0 0 0 0 0 1.6239 -1.0801 0.3250 C 0 0 0 0 0 0 -0.1918 2.0888 0.7665 O 0 0 0 0 0 0 -0.1369 -4.1853 1.4698 C 0 0 0 0 0 0 -1.0742 -4.2090 2.1497 N 0 0 0 0 0 0 2.0788 -5.7626 2.0961 N 0 0 0 0 0 0 1.0800 -0.7853 -4.3148 H 0 0 0 0 0 0 1.1904 -2.2570 -5.2953 H 0 0 0 0 0 0 -0.3747 -1.7211 -4.6738 H 0 0 0 0 0 0 7.1443 -5.8933 -1.7840 H 0 0 0 0 0 0 7.0059 -5.5689 1.7982 H 0 0 0 0 0 0 8.3409 -6.8849 3.3929 H 0 0 0 0 0 0 9.3292 -9.6869 0.2645 H 0 0 0 0 0 0 7.9783 -8.3690 -1.3391 H 0 0 0 0 0 0 9.6671 -8.7813 3.6907 H 0 0 0 0 0 0 -1.4450 -1.9586 -0.9088 H 0 0 0 0 0 0 -1.9300 0.3827 -0.3134 H 0 0 0 0 0 0 2.1167 0.8769 1.0987 H 0 0 0 0 0 0 2.6117 -1.4768 0.5094 H 0 0 0 0 0 0 -1.0868 2.3493 0.6157 H 0 0 0 0 0 0 1.3325 -5.7675 2.7818 H 0 0 0 0 0 0 2.8966 -6.3248 2.3350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 22 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 3 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M END > ZINC03977188 > 22_R_5_21_24_23 > 64.0132 > 9.13585e-05 > 1 > 22_R_5_21_24_23 > 22_R_5_21_24_23 > ZINC03977188-1831 $$$$ ZINC03977307 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.9157 5.2481 -1.8720 C 0 0 0 0 0 0 -7.5231 5.3768 -2.1174 O 0 0 0 0 0 0 -6.6890 4.3753 -1.6717 C 0 0 0 0 0 0 -5.3111 4.5382 -1.9145 C 0 0 0 0 0 0 -4.3829 3.5662 -1.4946 C 0 0 0 0 0 0 -4.8219 2.4107 -0.8176 C 0 0 0 0 0 0 -6.2021 2.2360 -0.5766 C 0 0 0 0 0 0 -7.1291 3.2095 -0.9975 C 0 0 0 0 0 0 -3.8118 1.3670 -0.3706 C 0 0 0 0 0 0 -4.1118 0.8472 0.9545 N 0 0 0 0 0 0 -3.5256 -0.2340 1.4892 C 0 0 0 0 0 0 -2.6686 -0.8759 0.8866 O 0 0 0 0 0 0 -4.0199 -0.5328 2.8205 C 0 0 0 0 0 0 -5.2834 -0.9600 3.0728 C 0 0 0 0 0 0 -6.3896 -1.2887 2.1530 C 0 0 0 0 0 0 -6.5092 -1.3486 0.7482 C 0 0 0 0 0 0 -7.7587 -1.7102 0.1946 C 0 0 0 0 0 0 -8.8599 -2.0169 1.0299 C 0 0 0 0 0 0 -8.7240 -1.9785 2.4352 C 0 0 0 0 0 0 -7.4698 -1.6172 2.9589 C 0 0 0 0 0 0 -6.9955 -1.5080 4.3445 C 0 0 0 0 0 0 -5.7488 -1.1611 4.3769 N 0 0 0 0 0 0 -7.8199 -1.8303 5.4147 N 0 0 0 0 0 0 -7.8327 -1.2361 6.6204 C 0 0 0 0 0 0 -7.1477 -0.2610 6.9259 O 0 0 0 0 0 0 -8.8131 -1.7622 7.5977 C 0 0 0 0 0 0 -9.2623 -1.2111 8.7703 C 0 0 0 0 0 0 -10.2054 -2.0336 9.4560 C 0 0 0 0 0 0 -10.4602 -3.2109 8.8013 C 0 0 0 0 0 0 -9.5375 -3.3356 7.3272 S 0 0 0 0 0 0 -3.0506 -0.3482 3.8546 C 0 0 0 0 0 0 -2.2507 -0.1647 4.6751 N 0 0 0 0 0 0 -9.3267 4.3647 -2.3625 H 0 0 0 0 0 0 -9.1297 5.2022 -0.8034 H 0 0 0 0 0 0 -9.4335 6.1188 -2.2743 H 0 0 0 0 0 0 -4.9646 5.4221 -2.4300 H 0 0 0 0 0 0 -3.3318 3.7172 -1.6946 H 0 0 0 0 0 0 -6.5644 1.3520 -0.0737 H 0 0 0 0 0 0 -8.1744 3.0369 -0.7932 H 0 0 0 0 0 0 -3.8078 0.5545 -1.1000 H 0 0 0 0 0 0 -2.8063 1.7915 -0.3644 H 0 0 0 0 0 0 -4.7868 1.3597 1.5023 H 0 0 0 0 0 0 -5.6792 -1.1401 0.0908 H 0 0 0 0 0 0 -7.8720 -1.7593 -0.8794 H 0 0 0 0 0 0 -9.8073 -2.2923 0.5881 H 0 0 0 0 0 0 -9.5550 -2.2202 3.0810 H 0 0 0 0 0 0 -8.5276 -2.5288 5.2683 H 0 0 0 0 0 0 -8.9389 -0.2514 9.1485 H 0 0 0 0 0 0 -10.6515 -1.7362 10.3948 H 0 0 0 0 0 0 -11.1219 -4.0130 9.0981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 31 32 3 0 0 0 M END > ZINC03977307 > 49.8581 > 0.000113699 > 1 > ZINC03977307-1832 $$$$ ZINC03977403 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.1560 -2.3795 0.3746 C 0 0 0 0 0 0 3.1653 -1.1175 -0.4944 C 0 0 0 0 0 0 1.9008 -0.2991 -0.3192 C 0 0 0 0 0 0 1.8342 0.6965 0.6760 C 0 0 0 0 0 0 0.6589 1.4544 0.8404 C 0 0 0 0 0 0 -0.4598 1.2332 0.0035 C 0 0 0 0 0 0 -0.3934 0.2209 -0.9772 C 0 0 0 0 0 0 0.7813 -0.5389 -1.1414 C 0 0 0 0 0 0 -1.7091 2.0074 0.1467 C 0 0 0 0 0 0 -1.8054 3.2867 0.2809 N 0 0 0 0 0 0 -0.6914 4.0589 0.1914 N 0 0 0 0 0 0 -0.6479 5.3863 0.3588 C 0 0 0 0 0 0 -1.6345 6.0840 0.5925 O 0 0 0 0 0 0 0.7351 5.9358 0.2221 C 0 0 0 0 0 0 1.1269 7.2490 0.2821 C 0 0 0 0 0 0 2.4973 7.1799 0.0903 N 0 0 0 0 0 0 2.9121 5.9056 -0.0942 N 0 0 0 0 0 0 1.8676 5.1453 -0.0139 N 0 0 0 0 0 0 3.4347 8.2308 0.0577 C 0 0 0 0 0 0 4.1803 8.5684 -1.1084 C 0 0 0 0 0 0 4.9695 9.5801 -0.8631 N 0 0 0 0 0 0 4.7261 9.9000 0.4837 O 0 0 0 0 0 0 3.7607 9.0403 1.0359 N 0 0 0 0 0 0 4.1229 7.9694 -2.3752 N 0 0 0 0 0 0 0.3661 8.5299 0.4828 C 0 0 0 0 0 0 0.6465 9.5368 -0.5474 N 0 0 0 0 0 0 0.9678 10.8656 -0.0285 C 0 0 0 0 0 0 0.5592 9.2973 -1.8816 C 0 0 0 0 0 0 -0.2803 8.2768 -2.3879 C 0 0 0 0 0 0 -0.3494 8.0182 -3.7703 C 0 0 0 0 0 0 0.4179 8.7802 -4.6700 C 0 0 0 0 0 0 1.2506 9.8041 -4.1826 C 0 0 0 0 0 0 1.3181 10.0616 -2.7996 C 0 0 0 0 0 0 2.3146 -3.0252 0.1213 H 0 0 0 0 0 0 4.0715 -2.9550 0.2365 H 0 0 0 0 0 0 3.0768 -2.1277 1.4325 H 0 0 0 0 0 0 3.2766 -1.3894 -1.5449 H 0 0 0 0 0 0 4.0306 -0.5012 -0.2464 H 0 0 0 0 0 0 2.6818 0.8787 1.3212 H 0 0 0 0 0 0 0.6195 2.1996 1.6224 H 0 0 0 0 0 0 -1.2424 0.0276 -1.6175 H 0 0 0 0 0 0 0.8194 -1.3071 -1.9004 H 0 0 0 0 0 0 -2.6385 1.4372 0.1231 H 0 0 0 0 0 0 0.1823 3.5901 -0.0113 H 0 0 0 0 0 0 3.3005 7.4271 -2.6007 H 0 0 0 0 0 0 4.5365 8.4741 -3.1432 H 0 0 0 0 0 0 -0.7085 8.3501 0.4982 H 0 0 0 0 0 0 0.6070 8.9190 1.4730 H 0 0 0 0 0 0 2.0465 11.0221 -0.0035 H 0 0 0 0 0 0 0.5265 11.6423 -0.6548 H 0 0 0 0 0 0 0.5820 11.0154 0.9806 H 0 0 0 0 0 0 -0.8928 7.6858 -1.7233 H 0 0 0 0 0 0 -0.9989 7.2371 -4.1378 H 0 0 0 0 0 0 0.3621 8.5841 -5.7314 H 0 0 0 0 0 0 1.8391 10.3950 -4.8690 H 0 0 0 0 0 0 1.9764 10.8444 -2.4538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03977403 > 30.7329 > 0.000114995 > 1 > ZINC03977403-1833 $$$$ ZINC03977508 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9556 7.1376 -4.4844 C 0 0 0 0 0 0 -2.4311 6.0786 -5.2803 C 0 0 0 0 0 0 -2.0448 4.7542 -4.9960 C 0 0 0 0 0 0 -1.1806 4.4739 -3.9165 C 0 0 0 0 0 0 -0.7101 5.5445 -3.1213 C 0 0 0 0 0 0 -1.0960 6.8692 -3.4029 C 0 0 0 0 0 0 -0.7808 3.0762 -3.6745 C 0 0 0 0 0 0 0.4358 2.6207 -3.2947 C 0 0 0 0 0 0 0.6282 1.1926 -3.0699 C 0 0 0 0 0 0 1.4567 0.5058 -3.6637 O 0 0 0 0 0 0 -0.1786 0.7273 -2.1060 N 0 0 0 0 0 0 -0.2169 -0.5609 -1.6802 N 0 0 0 0 0 0 -0.7454 -0.8426 -0.5370 C 0 0 0 0 0 0 -1.1801 0.1262 0.4954 C 0 0 0 0 0 0 -0.3643 1.2336 0.8400 C 0 0 0 0 0 0 -0.7659 2.1482 1.8340 C 0 0 0 0 0 0 -1.9914 1.9592 2.4942 C 0 0 0 0 0 0 -2.8031 0.8602 2.1735 C 0 0 0 0 0 0 -2.3976 -0.0697 1.1972 C 0 0 0 0 0 0 -3.2080 -1.1502 0.9736 O 0 0 0 0 0 0 -4.0111 0.7170 2.7950 O 0 0 0 0 0 0 -2.4307 2.8226 3.4475 O 0 0 0 0 0 0 1.5399 3.4707 -3.1808 N 0 0 0 0 0 0 2.3668 3.5379 -2.1255 C 0 0 0 0 0 0 2.2202 2.8828 -1.0930 O 0 0 0 0 0 0 3.5188 4.4876 -2.2806 C 0 0 0 0 0 0 3.3711 5.7107 -2.9786 C 0 0 0 0 0 0 4.4603 6.5964 -3.0990 C 0 0 0 0 0 0 5.7005 6.2728 -2.5166 C 0 0 0 0 0 0 5.8505 5.0663 -1.8069 C 0 0 0 0 0 0 4.7619 4.1806 -1.6854 C 0 0 0 0 0 0 -2.2536 8.1537 -4.7006 H 0 0 0 0 0 0 -3.0918 6.2817 -6.1108 H 0 0 0 0 0 0 -2.4114 3.9514 -5.6198 H 0 0 0 0 0 0 -0.0682 5.3589 -2.2727 H 0 0 0 0 0 0 -0.7376 7.6794 -2.7841 H 0 0 0 0 0 0 -1.5789 2.3559 -3.8021 H 0 0 0 0 0 0 -0.7400 1.3837 -1.5860 H 0 0 0 0 0 0 -0.8900 -1.8975 -0.3013 H 0 0 0 0 0 0 0.5918 1.3801 0.3553 H 0 0 0 0 0 0 -0.1348 2.9883 2.0872 H 0 0 0 0 0 0 -3.5433 -1.5044 1.7850 H 0 0 0 0 0 0 -4.6293 0.3005 2.2108 H 0 0 0 0 0 0 -3.2585 2.4855 3.7690 H 0 0 0 0 0 0 1.7209 4.0857 -3.9563 H 0 0 0 0 0 0 2.4234 5.9885 -3.4171 H 0 0 0 0 0 0 4.3440 7.5281 -3.6338 H 0 0 0 0 0 0 6.5355 6.9526 -2.6078 H 0 0 0 0 0 0 6.7994 4.8195 -1.3526 H 0 0 0 0 0 0 4.8801 3.2571 -1.1348 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03977508 > 7.6483 > 0.000105139 > 1 > ZINC03977508-1834 $$$$ ZINC03977509 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.6060 -6.0305 0.5307 C 0 0 0 0 0 0 -8.3040 -4.9530 1.3839 C 0 0 0 0 0 0 -7.0243 -4.3654 1.3518 C 0 0 0 0 0 0 -6.0338 -4.8459 0.4688 C 0 0 0 0 0 0 -6.3479 -5.9285 -0.3855 C 0 0 0 0 0 0 -7.6270 -6.5169 -0.3554 C 0 0 0 0 0 0 -4.7014 -4.2147 0.4940 C 0 0 0 0 0 0 -3.4955 -4.8142 0.3448 C 0 0 0 0 0 0 -2.2727 -4.0127 0.3713 C 0 0 0 0 0 0 -1.2788 -4.2961 1.0385 O 0 0 0 0 0 0 -2.3347 -2.9316 -0.4225 N 0 0 0 0 0 0 -1.3308 -2.0317 -0.5434 N 0 0 0 0 0 0 -1.4629 -1.0954 -1.4131 C 0 0 0 0 0 0 -0.4275 -0.0657 -1.6361 C 0 0 0 0 0 0 -0.7099 0.9519 -2.5802 C 0 0 0 0 0 0 0.2233 1.9746 -2.8501 C 0 0 0 0 0 0 1.4537 1.9848 -2.1730 C 0 0 0 0 0 0 1.7468 0.9829 -1.2386 C 0 0 0 0 0 0 0.8267 -0.0416 -0.9604 C 0 0 0 0 0 0 1.2145 -0.9739 -0.0324 O 0 0 0 0 0 0 2.9389 0.9871 -0.5816 O 0 0 0 0 0 0 2.3899 2.9443 -2.3918 O 0 0 0 0 0 0 -3.3774 -6.2056 0.2491 N 0 0 0 0 0 0 -2.6275 -6.8699 -0.6451 C 0 0 0 0 0 0 -2.0571 -6.3337 -1.5950 O 0 0 0 0 0 0 -2.6507 -8.3640 -0.4996 C 0 0 0 0 0 0 -2.6805 -8.9724 0.7779 C 0 0 0 0 0 0 -2.6945 -10.3763 0.8972 C 0 0 0 0 0 0 -2.6691 -11.1825 -0.2567 C 0 0 0 0 0 0 -2.6207 -10.5852 -1.5306 C 0 0 0 0 0 0 -2.6061 -9.1817 -1.6503 C 0 0 0 0 0 0 -9.5879 -6.4817 0.5541 H 0 0 0 0 0 0 -9.0537 -4.5780 2.0658 H 0 0 0 0 0 0 -6.8050 -3.5442 2.0192 H 0 0 0 0 0 0 -5.6209 -6.3058 -1.0895 H 0 0 0 0 0 0 -7.8584 -7.3398 -1.0166 H 0 0 0 0 0 0 -4.7294 -3.1420 0.6331 H 0 0 0 0 0 0 -3.1424 -2.8003 -1.0115 H 0 0 0 0 0 0 -2.3676 -1.0420 -2.0213 H 0 0 0 0 0 0 -1.6512 0.9596 -3.1103 H 0 0 0 0 0 0 -0.0010 2.7470 -3.5715 H 0 0 0 0 0 0 0.5456 -1.6442 0.0867 H 0 0 0 0 0 0 2.9050 0.2195 -0.0186 H 0 0 0 0 0 0 3.1214 2.7277 -1.8233 H 0 0 0 0 0 0 -3.9419 -6.7552 0.8754 H 0 0 0 0 0 0 -2.6760 -8.3710 1.6758 H 0 0 0 0 0 0 -2.7151 -10.8361 1.8750 H 0 0 0 0 0 0 -2.6753 -12.2592 -0.1648 H 0 0 0 0 0 0 -2.5885 -11.2027 -2.4168 H 0 0 0 0 0 0 -2.5593 -8.7280 -2.6310 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03977509 > -3.15456 > 5.82416e-05 > 1 > ZINC03977509-1835 $$$$ ZINC03977535 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.1690 -5.6676 4.1760 C 0 0 0 0 0 0 -3.6107 -4.3631 4.4699 C 0 0 0 0 0 0 -3.0348 -3.2594 3.8103 C 0 0 0 0 0 0 -2.0113 -3.4519 2.8578 C 0 0 0 0 0 0 -1.5824 -4.7642 2.5576 C 0 0 0 0 0 0 -2.1565 -5.8684 3.2180 C 0 0 0 0 0 0 -1.4214 -2.2919 2.1884 C 0 0 0 0 0 0 -2.1760 -1.3365 1.6464 N 0 0 0 0 0 0 -1.2214 -0.5162 1.1119 C 0 0 0 0 0 0 0.0483 -0.8894 1.2869 N 0 0 0 0 0 0 -0.1102 -2.0173 2.0141 N 0 0 0 0 0 0 0.9642 -2.8037 2.4973 C 0 0 0 0 0 0 1.0144 -3.2277 3.8445 C 0 0 0 0 0 0 2.1001 -3.9984 4.3046 C 0 0 0 0 0 0 3.1468 -4.3378 3.4254 C 0 0 0 0 0 0 3.1110 -3.9016 2.0867 C 0 0 0 0 0 0 2.0244 -3.1326 1.6256 C 0 0 0 0 0 0 -1.5656 0.7411 0.3464 C 0 0 0 0 0 0 -2.7269 1.0834 0.1173 O 0 0 0 0 0 0 -0.4841 1.4244 -0.0533 N 0 0 0 0 0 0 -0.4797 2.5712 -0.7821 N 0 0 0 0 0 0 0.6411 3.0677 -1.1881 C 0 0 0 0 0 0 1.9777 2.4372 -1.0832 C 0 0 0 0 0 0 2.1700 1.0642 -1.3805 C 0 0 0 0 0 0 3.4471 0.4738 -1.2870 C 0 0 0 0 0 0 4.5533 1.2559 -0.9112 C 0 0 0 0 0 0 4.3754 2.6182 -0.6155 C 0 0 0 0 0 0 3.1053 3.2124 -0.7149 C 0 0 0 0 0 0 3.0341 4.5424 -0.4212 O 0 0 0 0 0 0 5.4376 3.3673 -0.1970 O 0 0 0 0 0 0 5.8044 0.7155 -0.8587 O 0 0 0 0 0 0 -3.6129 -6.5144 4.6797 H 0 0 0 0 0 0 -4.3950 -4.2075 5.1967 H 0 0 0 0 0 0 -3.3800 -2.2583 4.0281 H 0 0 0 0 0 0 -0.8115 -4.9266 1.8182 H 0 0 0 0 0 0 -1.8232 -6.8697 2.9860 H 0 0 0 0 0 0 0.2213 -2.9642 4.5295 H 0 0 0 0 0 0 2.1309 -4.3257 5.3339 H 0 0 0 0 0 0 3.9808 -4.9270 3.7799 H 0 0 0 0 0 0 3.9181 -4.1534 1.4140 H 0 0 0 0 0 0 2.0012 -2.7931 0.6001 H 0 0 0 0 0 0 0.4095 1.0348 0.2148 H 0 0 0 0 0 0 0.6109 4.0566 -1.6474 H 0 0 0 0 0 0 1.3378 0.4543 -1.7023 H 0 0 0 0 0 0 3.5786 -0.5727 -1.5221 H 0 0 0 0 0 0 3.9166 4.8202 -0.2025 H 0 0 0 0 0 0 6.0620 2.8134 0.2510 H 0 0 0 0 0 0 6.4525 1.2876 -1.2439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC03977535 > 56.8947 > 0.000111893 > 1 > ZINC03977535-1836 $$$$ ZINC03977575 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5353 4.9928 8.2329 C 0 0 0 0 0 0 -2.6818 5.4078 7.5291 C 0 0 0 0 0 0 -2.6552 5.4949 6.1232 C 0 0 0 0 0 0 -1.4789 5.1768 5.4073 C 0 0 0 0 0 0 -0.3385 4.7459 6.1219 C 0 0 0 0 0 0 -0.3630 4.6594 7.5282 C 0 0 0 0 0 0 -1.4443 5.2191 3.9049 C 0 0 0 0 0 0 -0.7471 4.4045 3.2901 O 0 0 0 0 0 0 -2.1573 6.1861 3.3026 N 0 0 0 0 0 0 -2.2612 6.3745 1.9086 C 0 0 0 0 0 0 -2.5101 5.3112 1.0983 C 0 0 0 0 0 0 -2.6924 5.2349 -0.3627 C 0 0 0 0 0 0 -3.6154 6.0626 -1.0391 C 0 0 0 0 0 0 -3.7964 5.9439 -2.4309 C 0 0 0 0 0 0 -3.0603 4.9882 -3.1570 C 0 0 0 0 0 0 -2.1404 4.1568 -2.4899 C 0 0 0 0 0 0 -1.9544 4.2814 -1.0999 C 0 0 0 0 0 0 -1.0451 3.4791 -0.4723 O 0 0 0 0 0 0 -2.0648 7.7310 1.3765 C 0 0 0 0 0 0 -1.6807 7.9980 0.2352 O 0 0 0 0 0 0 -2.3075 8.6903 2.2782 N 0 0 0 0 0 0 -2.3141 10.0164 2.0644 N 0 0 0 0 0 0 -2.3486 10.7809 3.1033 C 0 0 0 0 0 0 -2.2103 10.4190 4.5487 C 0 0 0 0 0 0 -1.5158 11.3790 5.3196 C 0 0 0 0 0 0 -1.2749 11.2038 6.7001 C 0 0 0 0 0 0 -1.7496 10.0368 7.3307 C 0 0 0 0 0 0 -2.4558 9.0750 6.5926 C 0 0 0 0 0 0 -2.6946 9.2500 5.2182 C 0 0 0 0 0 0 -0.5388 12.2257 7.4697 N 0 3 0 0 0 0 -0.3428 12.0286 8.6661 O 0 0 0 0 0 0 -0.1549 13.2346 6.8838 O 0 5 0 0 0 0 -1.5561 4.9333 9.3107 H 0 0 0 0 0 0 -3.5834 5.6733 8.0611 H 0 0 0 0 0 0 -3.5417 5.8267 5.5992 H 0 0 0 0 0 0 0.5604 4.4828 5.5825 H 0 0 0 0 0 0 0.5180 4.3378 8.0632 H 0 0 0 0 0 0 -2.5907 6.9106 3.9026 H 0 0 0 0 0 0 -2.6371 4.3504 1.5742 H 0 0 0 0 0 0 -4.1818 6.7989 -0.4873 H 0 0 0 0 0 0 -4.4974 6.5911 -2.9369 H 0 0 0 0 0 0 -3.1949 4.8971 -4.2243 H 0 0 0 0 0 0 -1.5681 3.4276 -3.0432 H 0 0 0 0 0 0 -0.8880 3.7774 0.4154 H 0 0 0 0 0 0 -2.6617 8.4536 3.2286 H 0 0 0 0 0 0 -2.4288 11.8479 2.8976 H 0 0 0 0 0 0 -1.1431 12.2711 4.8388 H 0 0 0 0 0 0 -1.5814 9.8742 8.3843 H 0 0 0 0 0 0 -2.8281 8.1917 7.0892 H 0 0 0 0 0 0 -3.4204 8.2593 4.6238 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 3 30 1 32 -1 50 -1 M END > ZINC03977575 > -25.3929 > 0.000166278 > 1 > ZINC03977575-1837 $$$$ ZINC03977647 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.0290 4.4993 -0.5378 C 0 0 0 0 0 0 -4.1734 4.1398 -1.5137 C 0 0 0 0 0 0 -3.0855 3.1714 -1.2774 C 0 0 0 0 0 0 -2.3740 3.1665 -0.0579 C 0 0 0 0 0 0 -1.3426 2.2358 0.1737 C 0 0 0 0 0 0 -1.0082 1.2809 -0.8149 C 0 0 0 0 0 0 -1.7198 1.2812 -2.0322 C 0 0 0 0 0 0 -2.7500 2.2135 -2.2598 C 0 0 0 0 0 0 0.0171 0.3096 -0.6694 N 0 0 0 0 0 0 0.7810 -0.0195 0.3854 C 0 0 0 0 0 0 0.7354 0.5153 1.4914 O 0 0 0 0 0 0 1.7669 -1.1635 0.1300 C 0 0 0 0 0 0 1.5144 -1.7172 -1.1606 O 0 0 0 0 0 0 2.4224 -2.7595 -1.3908 N 0 0 0 0 0 0 2.2607 -3.3232 -2.5234 C 0 0 0 0 0 0 1.1880 -3.1038 -3.5372 C 0 0 0 0 0 0 -0.1510 -2.8622 -3.1428 C 0 0 0 0 0 0 -1.1664 -2.6590 -4.0963 C 0 0 0 0 0 0 -0.8582 -2.7073 -5.4668 C 0 0 0 0 0 0 0.4615 -2.9669 -5.8788 C 0 0 0 0 0 0 1.4808 -3.1706 -4.9249 C 0 0 0 0 0 0 2.7482 -3.4254 -5.3718 O 0 0 0 0 0 0 -4.1996 4.6715 -2.7933 N 0 0 0 0 0 0 -5.1352 5.6098 -3.2152 N 0 0 0 0 0 0 -5.1389 6.0484 -4.4790 C 0 0 0 0 0 0 -4.3104 5.6729 -5.3096 O 0 0 0 0 0 0 -6.1694 7.0897 -4.8088 C 0 0 0 0 0 0 -7.4515 7.0668 -4.2094 C 0 0 0 0 0 0 -8.4101 8.0447 -4.5416 C 0 0 0 0 0 0 -8.0995 9.0465 -5.4807 C 0 0 0 0 0 0 -6.8327 9.0664 -6.0942 C 0 0 0 0 0 0 -5.8742 8.0884 -5.7629 C 0 0 0 0 0 0 -5.8144 5.2227 -0.6889 H 0 0 0 0 0 0 -4.9589 4.0632 0.4485 H 0 0 0 0 0 0 -2.6055 3.8902 0.7093 H 0 0 0 0 0 0 -0.8218 2.2805 1.1178 H 0 0 0 0 0 0 -1.4854 0.5606 -2.8024 H 0 0 0 0 0 0 -3.2916 2.1793 -3.1937 H 0 0 0 0 0 0 0.2183 -0.2740 -1.4705 H 0 0 0 0 0 0 2.7842 -0.7740 0.1951 H 0 0 0 0 0 0 1.6434 -1.9186 0.9081 H 0 0 0 0 0 0 3.0019 -4.0709 -2.8178 H 0 0 0 0 0 0 -0.4096 -2.8415 -2.0939 H 0 0 0 0 0 0 -2.1815 -2.4735 -3.7743 H 0 0 0 0 0 0 -1.6351 -2.5538 -6.2021 H 0 0 0 0 0 0 0.6797 -3.0096 -6.9358 H 0 0 0 0 0 0 2.8345 -3.4045 -6.3128 H 0 0 0 0 0 0 -3.4849 4.4351 -3.4752 H 0 0 0 0 0 0 -5.7687 5.9601 -2.5149 H 0 0 0 0 0 0 -7.7163 6.2945 -3.5018 H 0 0 0 0 0 0 -9.3875 8.0232 -4.0813 H 0 0 0 0 0 0 -8.8355 9.7950 -5.7373 H 0 0 0 0 0 0 -6.5958 9.8288 -6.8224 H 0 0 0 0 0 0 -4.9049 8.1039 -6.2425 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03977647 > 28.8296 > 0.000111465 > 1 > ZINC03977647-1838 $$$$ ZINC03977702 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.4246 -0.2225 -2.2179 C 0 0 0 0 0 0 -3.1845 1.1356 -2.5017 C 0 0 0 0 0 0 -1.9807 1.7398 -2.0906 C 0 0 0 0 0 0 -1.0127 0.9877 -1.3902 C 0 0 0 0 0 0 -1.2549 -0.3753 -1.1129 C 0 0 0 0 0 0 -2.4592 -0.9778 -1.5248 C 0 0 0 0 0 0 0.2836 1.6457 -0.9292 C 0 0 0 0 0 0 0.1847 2.2721 0.4694 C 0 0 0 0 0 0 1.1567 2.8567 0.9479 O 0 0 0 0 0 0 -0.9706 2.1622 1.1394 N 0 0 0 0 0 0 -1.1124 2.7043 2.4096 N 0 0 0 0 0 0 -2.3401 2.7950 3.0375 C 0 0 0 0 0 0 -2.5664 3.3721 4.2287 C 0 0 0 0 0 0 -1.5207 4.0297 5.1085 C 0 0 0 0 0 0 -1.8409 5.5027 5.2746 C 0 0 0 0 0 0 -2.1303 6.1176 6.4329 C 0 0 0 0 0 0 -2.1872 5.5094 7.6725 N 0 0 0 0 0 0 -2.5720 6.1968 8.8156 N 0 0 0 0 0 0 -2.8190 5.5449 9.9601 C 0 0 0 0 0 0 -2.7193 4.3207 10.0414 O 0 0 0 0 0 0 -3.2342 6.3604 11.1934 C 0 0 0 0 0 0 -3.3426 7.8569 10.9205 C 0 0 0 0 0 0 -2.2210 8.6949 11.1023 C 0 0 0 0 0 0 -2.3175 10.0740 10.8344 C 0 0 0 0 0 0 -3.5352 10.6219 10.3873 C 0 0 0 0 0 0 -4.6578 9.7907 10.2103 C 0 0 0 0 0 0 -4.5631 8.4113 10.4777 C 0 0 0 0 0 0 -4.3476 -0.6861 -2.5355 H 0 0 0 0 0 0 -3.9238 1.7139 -3.0372 H 0 0 0 0 0 0 -1.8063 2.7834 -2.3128 H 0 0 0 0 0 0 -0.5205 -0.9640 -0.5809 H 0 0 0 0 0 0 -2.6421 -2.0211 -1.3106 H 0 0 0 0 0 0 1.0890 0.9108 -0.9252 H 0 0 0 0 0 0 0.5749 2.4212 -1.6382 H 0 0 0 0 0 0 -1.7687 1.6772 0.7510 H 0 0 0 0 0 0 -0.2821 3.1517 2.7863 H 0 0 0 0 0 0 -3.1543 2.3467 2.4844 H 0 0 0 0 0 0 -3.5754 3.3810 4.6178 H 0 0 0 0 0 0 -1.4992 3.5150 6.0687 H 0 0 0 0 0 0 -0.5228 3.9359 4.6808 H 0 0 0 0 0 0 -1.8275 6.0881 4.3655 H 0 0 0 0 0 0 -2.3417 7.1782 6.4501 H 0 0 0 0 0 0 -2.0845 4.5051 7.7831 H 0 0 0 0 0 0 -2.6473 7.2031 8.7477 H 0 0 0 0 0 0 -4.1908 5.9821 11.5549 H 0 0 0 0 0 0 -2.5097 6.1820 11.9884 H 0 0 0 0 0 0 -1.2812 8.2842 11.4447 H 0 0 0 0 0 0 -1.4572 10.7129 10.9739 H 0 0 0 0 0 0 -3.6091 11.6807 10.1840 H 0 0 0 0 0 0 -5.5933 10.2121 9.8710 H 0 0 0 0 0 0 -5.4308 7.7816 10.3380 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03977702 > 16.3667 > 7.36578e-05 > 1 > ZINC03977702-1839 $$$$ ZINC03977703 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 12.1438 3.4939 1.7362 C 0 0 0 0 0 0 11.3727 4.3210 2.5753 C 0 0 0 0 0 0 10.5271 3.7492 3.5453 C 0 0 0 0 0 0 10.4467 2.3459 3.6776 C 0 0 0 0 0 0 11.2260 1.5203 2.8383 C 0 0 0 0 0 0 12.0711 2.0939 1.8689 C 0 0 0 0 0 0 9.5179 1.7254 4.7160 C 0 0 0 0 0 0 8.1020 1.4587 4.1845 C 0 0 0 0 0 0 7.2518 0.9691 4.9279 O 0 0 0 0 0 0 7.8279 1.7696 2.9102 N 0 0 0 0 0 0 6.5642 1.5499 2.3789 N 0 0 0 0 0 0 6.2187 1.9603 1.1054 C 0 0 0 0 0 0 5.0057 1.8266 0.5448 C 0 0 0 0 0 0 3.7899 1.2009 1.2011 C 0 0 0 0 0 0 2.6826 2.2254 1.3172 C 0 0 0 0 0 0 1.4766 2.1015 0.7435 C 0 0 0 0 0 0 0.4593 3.0303 0.8437 N 0 0 0 0 0 0 -0.7639 2.8546 0.2110 N 0 0 0 0 0 0 -1.7120 3.7998 0.2707 C 0 0 0 0 0 0 -1.5358 4.8539 0.8817 O 0 0 0 0 0 0 -3.0466 3.5463 -0.4455 C 0 0 0 0 0 0 -3.0989 2.2052 -1.1696 C 0 0 0 0 0 0 -2.6749 2.1064 -2.5127 C 0 0 0 0 0 0 -2.7078 0.8643 -3.1753 C 0 0 0 0 0 0 -3.1674 -0.2830 -2.5005 C 0 0 0 0 0 0 -3.5968 -0.1877 -1.1629 C 0 0 0 0 0 0 -3.5646 1.0536 -0.4986 C 0 0 0 0 0 0 12.7942 3.9334 0.9936 H 0 0 0 0 0 0 11.4318 5.3955 2.4760 H 0 0 0 0 0 0 9.9388 4.3932 4.1842 H 0 0 0 0 0 0 11.1771 0.4443 2.9317 H 0 0 0 0 0 0 12.6661 1.4595 1.2275 H 0 0 0 0 0 0 9.4460 2.3812 5.5841 H 0 0 0 0 0 0 9.9390 0.7848 5.0719 H 0 0 0 0 0 0 8.5252 2.1704 2.2969 H 0 0 0 0 0 0 5.8878 1.1424 3.0176 H 0 0 0 0 0 0 7.0274 2.4205 0.5541 H 0 0 0 0 0 0 4.8574 2.1892 -0.4631 H 0 0 0 0 0 0 4.0223 0.8186 2.1947 H 0 0 0 0 0 0 3.4614 0.3517 0.6008 H 0 0 0 0 0 0 2.9112 3.1007 1.9094 H 0 0 0 0 0 0 1.2289 1.2324 0.1493 H 0 0 0 0 0 0 0.5623 3.9039 1.3517 H 0 0 0 0 0 0 -0.9067 1.9864 -0.2883 H 0 0 0 0 0 0 -3.8511 3.6005 0.2884 H 0 0 0 0 0 0 -3.2198 4.3552 -1.1558 H 0 0 0 0 0 0 -2.3195 2.9810 -3.0395 H 0 0 0 0 0 0 -2.3820 0.7915 -4.2031 H 0 0 0 0 0 0 -3.1943 -1.2355 -3.0102 H 0 0 0 0 0 0 -3.9531 -1.0676 -0.6465 H 0 0 0 0 0 0 -3.8960 1.1157 0.5286 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03977703 > 17.039 > 9.24504e-05 > 1 > ZINC03977703-1840 $$$$ ZINC03978834 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -0.0120 3.8078 9.5324 C 0 0 0 0 0 0 0.6575 2.9460 8.6434 C 0 0 0 0 0 0 1.5597 3.4704 7.6983 C 0 0 0 0 0 0 1.7923 4.8627 7.6386 C 0 0 0 0 0 0 1.1245 5.7230 8.5371 C 0 0 0 0 0 0 0.2233 5.1945 9.4808 C 0 0 0 0 0 0 2.7322 5.4253 6.5916 C 0 0 0 0 0 0 3.0084 5.1278 4.1254 C 0 0 0 0 0 0 3.3514 3.6356 3.9957 C 0 0 0 0 0 0 2.1104 2.9453 4.0488 O 0 0 0 0 0 0 2.1095 1.5698 3.9720 C 0 0 0 0 0 0 0.8560 0.9320 4.0622 C 0 0 0 0 0 0 0.7529 -0.4714 4.0085 C 0 0 0 0 0 0 1.9105 -1.2627 3.8595 C 0 0 0 0 0 0 3.1687 -0.6325 3.7600 C 0 0 0 0 0 0 3.2708 0.7723 3.8156 C 0 0 0 0 0 0 1.8027 -2.7783 3.8224 C 0 0 0 0 0 0 1.5219 -3.3156 2.4075 C 0 0 0 0 0 0 1.4150 -4.7874 2.3855 N 0 0 0 0 0 0 1.1611 -5.5495 1.3107 C 0 0 0 0 0 0 0.9747 -5.0039 0.1092 N 0 0 0 0 0 0 1.0681 6.4141 5.0281 C 0 0 0 0 0 0 -0.1051 5.8100 4.2841 C 0 0 0 0 0 0 -0.2594 6.0145 2.8959 C 0 0 0 0 0 0 -1.3393 5.4234 2.2123 C 0 0 0 0 0 0 -2.2674 4.6287 2.9118 C 0 0 0 0 0 0 -2.1194 4.4268 4.2971 C 0 0 0 0 0 0 -1.0410 5.0163 4.9838 C 0 0 0 0 0 0 -0.7004 3.4050 10.2632 H 0 0 0 0 0 0 0.4796 1.8807 8.6966 H 0 0 0 0 0 0 2.0664 2.7886 7.0297 H 0 0 0 0 0 0 1.2935 6.7911 8.5200 H 0 0 0 0 0 0 -0.2864 5.8511 10.1735 H 0 0 0 0 0 0 3.6465 4.8307 6.6146 H 0 0 0 0 0 0 3.0247 6.4502 6.8291 H 0 0 0 0 0 0 3.9079 5.7380 4.2230 H 0 0 0 0 0 0 2.5306 5.4341 3.1936 H 0 0 0 0 0 0 4.0018 3.3144 4.8109 H 0 0 0 0 0 0 3.8674 3.4458 3.0528 H 0 0 0 0 0 0 -0.0411 1.5251 4.1768 H 0 0 0 0 0 0 -0.2222 -0.9315 4.0905 H 0 0 0 0 0 0 4.0685 -1.2220 3.6486 H 0 0 0 0 0 0 4.2570 1.2049 3.7371 H 0 0 0 0 0 0 2.7274 -3.2060 4.2138 H 0 0 0 0 0 0 1.0115 -3.0859 4.5085 H 0 0 0 0 0 0 0.5926 -2.8879 2.0279 H 0 0 0 0 0 0 2.3199 -3.0080 1.7300 H 0 0 0 0 0 0 1.5528 -5.2358 3.2815 H 0 0 0 0 0 0 0.9043 -7.4841 0.6574 H 0 0 0 0 0 0 1.0193 -4.0033 -0.0209 H 0 0 0 0 0 0 0.7817 -5.5564 -0.7159 H 0 0 0 0 0 0 0.6868 6.8209 5.9662 H 0 0 0 0 0 0 1.4963 7.2567 4.4819 H 0 0 0 0 0 0 0.4367 6.6296 2.3425 H 0 0 0 0 0 0 -1.4657 5.5873 1.1508 H 0 0 0 0 0 0 -3.1031 4.1864 2.3868 H 0 0 0 0 0 0 -2.8442 3.8295 4.8333 H 0 0 0 0 0 0 -0.9515 4.8593 6.0509 H 0 0 0 0 0 0 2.0778 5.3541 5.2639 N 0 3 0 0 0 0 1.5152 4.5107 5.2978 H 0 0 0 0 0 0 1.0933 -6.8725 1.4410 N 0 3 0 0 0 0 1.2270 -7.3322 2.3327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 59 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 61 2 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 59 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 49 61 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 M CHG 2 59 1 61 1 M END > ZINC03978834 > 47.0585 > 6.77285e-05 > 1 > ZINC03978834-1841 $$$$ ZINC03980050 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.9515 -2.0361 8.7936 C 0 0 0 0 0 0 4.7495 -1.1141 8.0896 C 0 0 0 0 0 0 5.4879 -1.5336 6.9653 C 0 0 0 0 0 0 5.4252 -2.8793 6.5314 C 0 0 0 0 0 0 4.6362 -3.8004 7.2543 C 0 0 0 0 0 0 3.8976 -3.3803 8.3781 C 0 0 0 0 0 0 6.2166 -3.3455 5.3448 C 0 0 0 0 0 0 6.6680 -4.4875 5.2794 O 0 0 0 0 0 0 6.3382 -2.4591 4.3560 N 0 0 0 0 0 0 7.1887 -2.6057 3.1752 C 0 0 1 0 0 0 7.8695 -3.4286 3.3851 H 0 0 0 0 0 0 6.3864 -2.9015 1.9135 C 0 0 0 0 0 0 6.9439 -3.7308 0.8026 C 0 0 0 0 0 0 8.2211 -4.3445 0.8639 C 0 0 0 0 0 0 8.7001 -5.1154 -0.2128 C 0 0 0 0 0 0 7.9113 -5.2919 -1.3632 C 0 0 0 0 0 0 6.6414 -4.6921 -1.4389 C 0 0 0 0 0 0 6.1580 -3.9118 -0.3659 C 0 0 0 0 0 0 4.8064 -3.2614 -0.4490 C 0 0 0 0 0 0 4.0878 -3.3595 -1.4400 O 0 0 0 0 0 0 4.4501 -2.5704 0.6483 N 0 0 0 0 0 0 3.5484 -2.1178 0.6442 H 0 0 0 0 0 0 5.2027 -2.3821 1.7887 N 0 0 0 0 0 0 8.0501 -1.3340 3.0283 C 0 0 0 0 0 0 7.9845 -0.4468 3.8830 O 0 0 0 0 0 0 8.8467 -1.2337 1.9502 N 0 0 0 0 0 0 9.6665 -0.1800 1.6982 N 0 0 0 0 0 0 10.1794 -0.0356 0.5237 C 0 0 0 0 0 0 9.8318 -0.8243 -0.6768 C 0 0 0 0 0 0 10.8840 -1.4195 -1.4056 C 0 0 0 0 0 0 10.6170 -2.1759 -2.5633 C 0 0 0 0 0 0 9.2920 -2.3325 -3.0094 C 0 0 0 0 0 0 8.2367 -1.7301 -2.3002 C 0 0 0 0 0 0 8.4968 -0.9765 -1.1401 C 0 0 0 0 0 0 7.4356 -0.4050 -0.4945 O 0 0 0 0 0 0 3.3875 -1.7145 9.6572 H 0 0 0 0 0 0 4.8011 -0.0854 8.4162 H 0 0 0 0 0 0 6.1115 -0.8165 6.4492 H 0 0 0 0 0 0 4.5981 -4.8350 6.9424 H 0 0 0 0 0 0 3.2933 -4.0913 8.9228 H 0 0 0 0 0 0 5.9588 -1.5365 4.5021 H 0 0 0 0 0 0 8.8609 -4.2538 1.7275 H 0 0 0 0 0 0 9.6736 -5.5811 -0.1537 H 0 0 0 0 0 0 8.2777 -5.8875 -2.1874 H 0 0 0 0 0 0 6.0349 -4.8269 -2.3242 H 0 0 0 0 0 0 8.8114 -1.9420 1.2295 H 0 0 0 0 0 0 10.9374 0.7382 0.3966 H 0 0 0 0 0 0 11.9068 -1.3047 -1.0753 H 0 0 0 0 0 0 11.4286 -2.6335 -3.1113 H 0 0 0 0 0 0 9.0813 -2.9116 -3.8971 H 0 0 0 0 0 0 7.2199 -1.8489 -2.6478 H 0 0 0 0 0 0 7.6929 0.1579 0.2259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980050 > 10_S_9_24_12_11 > 19.4235 > 9.85176e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC03980050-1842 $$$$ ZINC03980050 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.7265 -2.2610 8.6278 C 0 0 0 0 0 0 4.3291 -1.2292 7.8832 C 0 0 0 0 0 0 5.2131 -1.5413 6.8312 C 0 0 0 0 0 0 5.4934 -2.8909 6.5104 C 0 0 0 0 0 0 4.8974 -3.9184 7.2741 C 0 0 0 0 0 0 4.0133 -3.6058 8.3256 C 0 0 0 0 0 0 6.4442 -3.2406 5.4031 C 0 0 0 0 0 0 7.1433 -4.2518 5.4505 O 0 0 0 0 0 0 6.4289 -2.4203 4.3546 N 0 0 0 0 0 0 7.3033 -2.5195 3.1891 C 0 0 1 0 0 0 8.0686 -3.2706 3.3732 H 0 0 0 0 0 0 6.4980 -2.8256 1.9522 C 0 0 0 0 0 0 6.9157 -3.6898 0.9012 C 0 0 0 0 0 0 8.1488 -4.3945 0.9061 C 0 0 0 0 0 0 8.4895 -5.2351 -0.1737 C 0 0 0 0 0 0 7.6136 -5.3826 -1.2657 C 0 0 0 0 0 0 6.3922 -4.6837 -1.2833 C 0 0 0 0 0 0 6.0443 -3.8369 -0.2072 C 0 0 0 0 0 0 4.8331 -3.1105 -0.1935 C 0 0 0 0 0 0 3.9489 -3.1975 -1.2229 O 0 0 0 0 0 0 4.4923 -2.3049 0.8305 N 0 0 0 0 0 0 3.2281 -2.6199 -1.0274 H 0 0 0 0 0 0 5.3067 -2.1674 1.8787 N 0 0 0 0 0 0 8.0293 -1.1815 2.9375 C 0 0 0 0 0 0 7.9393 -0.2704 3.7643 O 0 0 0 0 0 0 8.7652 -1.0650 1.8172 N 0 0 0 0 0 0 9.4825 0.0424 1.4901 N 0 0 0 0 0 0 10.0572 0.1235 0.3387 C 0 0 0 0 0 0 9.9207 -0.8414 -0.7709 C 0 0 0 0 0 0 11.1026 -1.3644 -1.3391 C 0 0 0 0 0 0 11.0418 -2.2837 -2.4043 C 0 0 0 0 0 0 9.7937 -2.6795 -2.9188 C 0 0 0 0 0 0 8.6102 -2.1515 -2.3713 C 0 0 0 0 0 0 8.6642 -1.2346 -1.3045 C 0 0 0 0 0 0 7.4826 -0.7464 -0.8203 O 0 0 0 0 0 0 3.0501 -2.0209 9.4354 H 0 0 0 0 0 0 4.1181 -0.1968 8.1222 H 0 0 0 0 0 0 5.6813 -0.7359 6.2825 H 0 0 0 0 0 0 5.1200 -4.9523 7.0491 H 0 0 0 0 0 0 3.5583 -4.3988 8.9013 H 0 0 0 0 0 0 5.8068 -1.6273 4.3618 H 0 0 0 0 0 0 8.8443 -4.3397 1.7283 H 0 0 0 0 0 0 9.4241 -5.7792 -0.1634 H 0 0 0 0 0 0 7.8789 -6.0322 -2.0884 H 0 0 0 0 0 0 5.7106 -4.7853 -2.1159 H 0 0 0 0 0 0 8.7705 -1.8124 1.1349 H 0 0 0 0 0 0 10.7121 0.9779 0.1633 H 0 0 0 0 0 0 12.0679 -1.0669 -0.9540 H 0 0 0 0 0 0 11.9524 -2.6823 -2.8288 H 0 0 0 0 0 0 9.7408 -3.3828 -3.7375 H 0 0 0 0 0 0 7.6521 -2.4519 -2.7714 H 0 0 0 0 0 0 7.5796 -0.0700 -0.1607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980050 > 10_S_9_24_12_11 > 13.7745 > 7.98913e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC03980050-1843 $$$$ ZINC03980053 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5767 -5.0072 2.7802 C 0 0 0 0 0 0 3.1418 -3.8209 2.2760 C 0 0 0 0 0 0 4.5336 -3.7304 2.0774 C 0 0 0 0 0 0 5.3752 -4.8264 2.3871 C 0 0 0 0 0 0 4.7951 -6.0157 2.8816 C 0 0 0 0 0 0 3.4035 -6.1058 3.0811 C 0 0 0 0 0 0 6.8605 -4.7610 2.1685 C 0 0 0 0 0 0 7.5315 -5.7759 2.0033 O 0 0 0 0 0 0 7.4042 -3.5425 2.2107 N 0 0 0 0 0 0 8.8410 -3.2418 2.3124 C 0 0 2 0 0 0 9.3600 -4.1734 2.5391 H 0 0 0 0 0 0 9.1042 -2.2578 3.4495 C 0 0 0 0 0 0 10.4309 -2.1718 4.1303 C 0 0 0 0 0 0 11.5361 -2.9764 3.7586 C 0 0 0 0 0 0 12.7649 -2.8674 4.4382 C 0 0 0 0 0 0 12.9082 -1.9549 5.4989 C 0 0 0 0 0 0 11.8213 -1.1455 5.8774 C 0 0 0 0 0 0 10.5875 -1.2489 5.1980 C 0 0 0 0 0 0 9.4267 -0.3815 5.5926 C 0 0 0 0 0 0 9.4905 0.4354 6.5072 O 0 0 0 0 0 0 8.3111 -0.5745 4.8662 N 0 0 0 0 0 0 7.5062 -0.0102 5.0931 H 0 0 0 0 0 0 8.1390 -1.4760 3.8362 N 0 0 0 0 0 0 9.3917 -2.7181 0.9648 C 0 0 0 0 0 0 10.4241 -2.0504 0.9134 O 0 0 0 0 0 0 8.6876 -3.0309 -0.1344 N 0 0 0 0 0 0 8.9977 -2.6500 -1.4013 N 0 0 0 0 0 0 8.2441 -3.0255 -2.3785 C 0 0 0 0 0 0 6.9662 -3.7584 -2.2537 C 0 0 0 0 0 0 6.8131 -4.9493 -2.9958 C 0 0 0 0 0 0 5.6239 -5.6991 -2.9128 C 0 0 0 0 0 0 4.5703 -5.2557 -2.0928 C 0 0 0 0 0 0 4.7038 -4.0599 -1.3639 C 0 0 0 0 0 0 5.8913 -3.3069 -1.4408 C 0 0 0 0 0 0 5.9702 -2.1469 -0.7197 O 0 0 0 0 0 0 1.5091 -5.0768 2.9319 H 0 0 0 0 0 0 2.5063 -2.9804 2.0360 H 0 0 0 0 0 0 4.9373 -2.8150 1.6698 H 0 0 0 0 0 0 5.4230 -6.8661 3.1100 H 0 0 0 0 0 0 2.9715 -7.0196 3.4631 H 0 0 0 0 0 0 6.7859 -2.7677 2.3982 H 0 0 0 0 0 0 11.4716 -3.6768 2.9400 H 0 0 0 0 0 0 13.6018 -3.4823 4.1397 H 0 0 0 0 0 0 13.8523 -1.8703 6.0182 H 0 0 0 0 0 0 11.9338 -0.4399 6.6891 H 0 0 0 0 0 0 7.8646 -3.6096 -0.0245 H 0 0 0 0 0 0 8.5790 -2.7952 -3.3906 H 0 0 0 0 0 0 7.6174 -5.3049 -3.6245 H 0 0 0 0 0 0 5.5211 -6.6163 -3.4754 H 0 0 0 0 0 0 3.6573 -5.8297 -2.0232 H 0 0 0 0 0 0 3.8873 -3.7209 -0.7426 H 0 0 0 0 0 0 6.7610 -1.6553 -0.9095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980053 > 10_R_9_24_12_11 > 19.6087 > 0.000140097 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC03980053-1844 $$$$ ZINC03980053 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.7113 -5.1689 2.2414 C 0 0 0 0 0 0 3.3929 -4.0408 2.7363 C 0 0 0 0 0 0 4.7986 -4.0505 2.8309 C 0 0 0 0 0 0 5.5342 -5.1896 2.4243 C 0 0 0 0 0 0 4.8403 -6.3223 1.9452 C 0 0 0 0 0 0 3.4348 -6.3109 1.8485 C 0 0 0 0 0 0 7.0313 -5.2187 2.5210 C 0 0 0 0 0 0 7.6480 -6.2636 2.7119 O 0 0 0 0 0 0 7.6359 -4.0553 2.2932 N 0 0 0 0 0 0 9.0761 -3.7929 2.4140 C 0 0 2 0 0 0 9.5813 -4.6414 2.8749 H 0 0 0 0 0 0 9.2834 -2.5271 3.2118 C 0 0 0 0 0 0 10.4175 -2.2448 4.0234 C 0 0 0 0 0 0 11.5152 -3.1314 4.1597 C 0 0 0 0 0 0 12.6030 -2.7979 4.9900 C 0 0 0 0 0 0 12.6063 -1.5823 5.6986 C 0 0 0 0 0 0 11.5273 -0.6862 5.5687 C 0 0 0 0 0 0 10.4362 -1.0113 4.7247 C 0 0 0 0 0 0 9.3361 -0.1401 4.5480 C 0 0 0 0 0 0 9.3146 1.0782 5.1569 O 0 0 0 0 0 0 8.2910 -0.4583 3.7582 N 0 0 0 0 0 0 10.1841 1.3461 5.3948 H 0 0 0 0 0 0 8.2664 -1.6228 3.1083 N 0 0 0 0 0 0 9.7285 -3.4976 1.0468 C 0 0 0 0 0 0 10.9400 -3.2986 0.9576 O 0 0 0 0 0 0 8.9094 -3.4965 -0.0153 N 0 0 0 0 0 0 9.2052 -3.0291 -1.2525 N 0 0 0 0 0 0 8.2901 -3.0498 -2.1624 C 0 0 0 0 0 0 6.8955 -3.5241 -1.9959 C 0 0 0 0 0 0 6.4153 -4.4508 -2.9475 C 0 0 0 0 0 0 5.1160 -4.9842 -2.8450 C 0 0 0 0 0 0 4.2771 -4.5890 -1.7880 C 0 0 0 0 0 0 4.7336 -3.6503 -0.8457 C 0 0 0 0 0 0 6.0286 -3.1068 -0.9464 C 0 0 0 0 0 0 6.4009 -2.1861 -0.0053 O 0 0 0 0 0 0 1.6331 -5.1612 2.1716 H 0 0 0 0 0 0 2.8384 -3.1668 3.0469 H 0 0 0 0 0 0 5.3018 -3.1767 3.2219 H 0 0 0 0 0 0 5.3914 -7.2038 1.6479 H 0 0 0 0 0 0 2.9129 -7.1813 1.4778 H 0 0 0 0 0 0 7.0605 -3.2318 2.1634 H 0 0 0 0 0 0 11.5589 -4.0612 3.6130 H 0 0 0 0 0 0 13.4400 -3.4766 5.0824 H 0 0 0 0 0 0 13.4423 -1.3393 6.3404 H 0 0 0 0 0 0 11.5485 0.2305 6.1347 H 0 0 0 0 0 0 7.9371 -3.7301 0.1473 H 0 0 0 0 0 0 8.5733 -2.7175 -3.1618 H 0 0 0 0 0 0 7.0532 -4.7768 -3.7570 H 0 0 0 0 0 0 4.7659 -5.7027 -3.5727 H 0 0 0 0 0 0 3.2822 -5.0010 -1.6977 H 0 0 0 0 0 0 4.0824 -3.3454 -0.0388 H 0 0 0 0 0 0 7.1447 -1.6503 -0.2555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980053 > 10_R_9_24_12_11 > 15.6431 > 9.21552e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC03980053-1845 $$$$ ZINC03980159 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.5713 12.2711 -2.3655 C 0 0 0 0 0 0 2.7792 11.6676 -2.7641 C 0 0 0 0 0 0 2.9831 10.2903 -2.5488 C 0 0 0 0 0 0 1.9869 9.5076 -1.9251 C 0 0 0 0 0 0 0.7687 10.1185 -1.5423 C 0 0 0 0 0 0 0.5651 11.4960 -1.7581 C 0 0 0 0 0 0 2.2157 8.0388 -1.7163 C 0 0 0 0 0 0 2.9203 7.3831 -2.4813 O 0 0 0 0 0 0 1.6534 7.5235 -0.6227 N 0 0 0 0 0 0 1.6347 6.1118 -0.2454 C 0 0 1 0 0 0 2.0098 5.5435 -1.0919 H 0 0 0 0 0 0 2.4686 5.8682 1.0071 C 0 0 0 0 0 0 3.4589 4.7525 1.1241 C 0 0 0 0 0 0 3.7706 3.8718 0.0573 C 0 0 0 0 0 0 4.7098 2.8361 0.2261 C 0 0 0 0 0 0 5.3604 2.6646 1.4602 C 0 0 0 0 0 0 5.0753 3.5367 2.5258 C 0 0 0 0 0 0 4.1354 4.5781 2.3621 C 0 0 0 0 0 0 3.8514 5.5228 3.4948 C 0 0 0 0 0 0 4.3859 5.4160 4.5953 O 0 0 0 0 0 0 2.9693 6.4942 3.2047 N 0 0 0 0 0 0 2.7533 7.1633 3.9283 H 0 0 0 0 0 0 2.2909 6.6660 2.0179 N 0 0 0 0 0 0 0.1623 5.7021 -0.0260 C 0 0 0 0 0 0 -0.6836 6.5632 0.2199 O 0 0 0 0 0 0 -0.2103 4.4179 -0.1160 N 0 0 0 0 0 0 0.5996 3.3737 -0.4212 N 0 0 0 0 0 0 0.1077 2.1857 -0.5281 C 0 0 0 0 0 0 -1.3223 1.8239 -0.4792 C 0 0 0 0 0 0 -1.7212 0.7173 0.3002 C 0 0 0 0 0 0 -3.0768 0.3398 0.3603 C 0 0 0 0 0 0 -4.0430 1.0586 -0.3671 C 0 0 0 0 0 0 -3.6533 2.1545 -1.1612 C 0 0 0 0 0 0 -2.2973 2.5320 -1.2205 C 0 0 0 0 0 0 -5.3502 0.6815 -0.2989 O 0 0 0 0 0 0 1.4141 13.3270 -2.5326 H 0 0 0 0 0 0 3.5492 12.2590 -3.2382 H 0 0 0 0 0 0 3.9096 9.8292 -2.8623 H 0 0 0 0 0 0 -0.0224 9.5361 -1.0911 H 0 0 0 0 0 0 -0.3663 11.9571 -1.4624 H 0 0 0 0 0 0 1.0817 8.1233 -0.0481 H 0 0 0 0 0 0 3.3062 3.9589 -0.9114 H 0 0 0 0 0 0 4.9341 2.1733 -0.5973 H 0 0 0 0 0 0 6.0833 1.8713 1.5884 H 0 0 0 0 0 0 5.5839 3.4118 3.4720 H 0 0 0 0 0 0 -1.1804 4.1933 0.0527 H 0 0 0 0 0 0 0.8122 1.3631 -0.6579 H 0 0 0 0 0 0 -0.9915 0.1549 0.8653 H 0 0 0 0 0 0 -3.3769 -0.5039 0.9652 H 0 0 0 0 0 0 -4.3827 2.7087 -1.7337 H 0 0 0 0 0 0 -2.0090 3.3610 -1.8516 H 0 0 0 0 0 0 -5.9364 1.2137 -0.8145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980159 > 10_S_9_24_12_11 > 12.6118 > 5.81107e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC03980159-1846 $$$$ ZINC03980159 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.9621 12.3853 -2.0798 C 0 0 0 0 0 0 3.0690 11.7034 -2.6199 C 0 0 0 0 0 0 3.1396 10.2986 -2.5377 C 0 0 0 0 0 0 2.1105 9.5650 -1.9075 C 0 0 0 0 0 0 0.9934 10.2569 -1.3814 C 0 0 0 0 0 0 0.9233 11.6618 -1.4637 C 0 0 0 0 0 0 2.1953 8.0674 -1.8422 C 0 0 0 0 0 0 2.7901 7.4198 -2.7027 O 0 0 0 0 0 0 1.6398 7.5073 -0.7702 N 0 0 0 0 0 0 1.5642 6.0754 -0.4994 C 0 0 1 0 0 0 1.9408 5.5156 -1.3520 H 0 0 0 0 0 0 2.3188 5.7797 0.7744 C 0 0 0 0 0 0 3.3151 4.7745 0.9372 C 0 0 0 0 0 0 3.7423 3.9129 -0.1065 C 0 0 0 0 0 0 4.7290 2.9358 0.1289 C 0 0 0 0 0 0 5.3019 2.8007 1.4063 C 0 0 0 0 0 0 4.8978 3.6520 2.4523 C 0 0 0 0 0 0 3.9140 4.6445 2.2179 C 0 0 0 0 0 0 3.4939 5.5331 3.2343 C 0 0 0 0 0 0 4.0660 5.4892 4.4700 O 0 0 0 0 0 0 2.5545 6.4729 3.0172 N 0 0 0 0 0 0 4.9481 5.1674 4.4155 H 0 0 0 0 0 0 1.9873 6.5948 1.8157 N 0 0 0 0 0 0 0.0923 5.6580 -0.2732 C 0 0 0 0 0 0 -0.7822 6.5155 -0.1428 O 0 0 0 0 0 0 -0.2538 4.3630 -0.2636 N 0 0 0 0 0 0 0.5685 3.3163 -0.5252 N 0 0 0 0 0 0 0.0965 2.1156 -0.5421 C 0 0 0 0 0 0 -1.3243 1.7313 -0.4300 C 0 0 0 0 0 0 -1.6776 0.6633 0.4219 C 0 0 0 0 0 0 -3.0227 0.2636 0.5435 C 0 0 0 0 0 0 -4.0244 0.9216 -0.1932 C 0 0 0 0 0 0 -3.6807 1.9782 -1.0586 C 0 0 0 0 0 0 -2.3351 2.3772 -1.1803 C 0 0 0 0 0 0 -5.3209 0.5241 -0.0646 O 0 0 0 0 0 0 1.9071 13.4624 -2.1433 H 0 0 0 0 0 0 3.8637 12.2562 -3.0997 H 0 0 0 0 0 0 3.9889 9.7787 -2.9589 H 0 0 0 0 0 0 0.1782 9.7181 -0.9188 H 0 0 0 0 0 0 0.0692 12.1840 -1.0570 H 0 0 0 0 0 0 1.1950 8.0905 -0.0776 H 0 0 0 0 0 0 3.3289 3.9760 -1.1003 H 0 0 0 0 0 0 5.0458 2.2833 -0.6733 H 0 0 0 0 0 0 6.0517 2.0410 1.5808 H 0 0 0 0 0 0 5.3360 3.5178 3.4280 H 0 0 0 0 0 0 -1.2191 4.1360 -0.0732 H 0 0 0 0 0 0 0.8131 1.2990 -0.6383 H 0 0 0 0 0 0 -0.9207 0.1485 0.9963 H 0 0 0 0 0 0 -3.2877 -0.5497 1.2040 H 0 0 0 0 0 0 -4.4379 2.4855 -1.6385 H 0 0 0 0 0 0 -2.0836 3.1747 -1.8655 H 0 0 0 0 0 0 -5.9347 1.0278 -0.5767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980159 > 10_S_9_24_12_11 > 12.4254 > 5.59419e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC03980159-1847 $$$$ ZINC03980160 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.2099 -2.7501 -1.8782 C 0 0 0 0 0 0 1.0439 -1.7207 -2.3546 C 0 0 0 0 0 0 2.3565 -1.5892 -1.8592 C 0 0 0 0 0 0 2.8415 -2.4831 -0.8747 C 0 0 0 0 0 0 2.0029 -3.5224 -0.4157 C 0 0 0 0 0 0 0.6905 -3.6533 -0.9110 C 0 0 0 0 0 0 4.2416 -2.3671 -0.3461 C 0 0 0 0 0 0 4.8744 -3.3556 0.0204 O 0 0 0 0 0 0 4.7138 -1.1241 -0.2492 N 0 0 0 0 0 0 6.0750 -0.7461 0.1242 C 0 0 2 0 0 0 6.6759 -1.6511 0.1232 H 0 0 0 0 0 0 6.1004 -0.0559 1.4832 C 0 0 0 0 0 0 7.0773 -0.4094 2.5601 C 0 0 0 0 0 0 8.0085 -1.4731 2.4490 C 0 0 0 0 0 0 8.9090 -1.7570 3.4938 C 0 0 0 0 0 0 8.8918 -0.9898 4.6714 C 0 0 0 0 0 0 7.9656 0.0596 4.8064 C 0 0 0 0 0 0 7.0591 0.3483 3.7626 C 0 0 0 0 0 0 6.0542 1.4534 3.9202 C 0 0 0 0 0 0 6.0003 2.1609 4.9226 O 0 0 0 0 0 0 5.2200 1.6034 2.8774 N 0 0 0 0 0 0 4.5147 2.3221 2.9401 H 0 0 0 0 0 0 5.2389 0.8939 1.6965 N 0 0 0 0 0 0 6.6284 0.1775 -0.9821 C 0 0 0 0 0 0 5.8505 0.7837 -1.7201 O 0 0 0 0 0 0 7.9498 0.3270 -1.1495 N 0 0 0 0 0 0 8.9181 -0.2977 -0.4340 N 0 0 0 0 0 0 10.1565 0.0176 -0.6115 C 0 0 0 0 0 0 10.6669 1.1236 -1.4449 C 0 0 0 0 0 0 11.7654 0.8863 -2.2982 C 0 0 0 0 0 0 12.2833 1.9235 -3.0982 C 0 0 0 0 0 0 11.7145 3.2090 -3.0433 C 0 0 0 0 0 0 10.6285 3.4608 -2.1827 C 0 0 0 0 0 0 10.1106 2.4230 -1.3832 C 0 0 0 0 0 0 12.2264 4.2018 -3.8230 O 0 0 0 0 0 0 -0.7957 -2.8521 -2.2599 H 0 0 0 0 0 0 0.6789 -1.0348 -3.1055 H 0 0 0 0 0 0 2.9883 -0.8041 -2.2506 H 0 0 0 0 0 0 2.3707 -4.2223 0.3222 H 0 0 0 0 0 0 0.0551 -4.4493 -0.5506 H 0 0 0 0 0 0 4.1384 -0.3644 -0.5788 H 0 0 0 0 0 0 8.0635 -2.0968 1.5717 H 0 0 0 0 0 0 9.6130 -2.5704 3.3915 H 0 0 0 0 0 0 9.5812 -1.2102 5.4742 H 0 0 0 0 0 0 7.9444 0.6425 5.7172 H 0 0 0 0 0 0 8.2679 0.9443 -1.8828 H 0 0 0 0 0 0 10.9050 -0.5920 -0.1035 H 0 0 0 0 0 0 12.2140 -0.0954 -2.3522 H 0 0 0 0 0 0 13.1199 1.7333 -3.7553 H 0 0 0 0 0 0 10.1889 4.4457 -2.1219 H 0 0 0 0 0 0 9.2913 2.6355 -0.7107 H 0 0 0 0 0 0 11.7914 5.0352 -3.7276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980160 > 10_R_9_24_12_11 > 12.5465 > 5.42936e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC03980160-1848 $$$$ ZINC03980160 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.0036 -2.5696 -1.4020 C 0 0 0 0 0 0 0.8465 -1.6166 -2.0050 C 0 0 0 0 0 0 2.2173 -1.5807 -1.6809 C 0 0 0 0 0 0 2.7538 -2.4938 -0.7418 C 0 0 0 0 0 0 1.9033 -3.4564 -0.1549 C 0 0 0 0 0 0 0.5327 -3.4919 -0.4792 C 0 0 0 0 0 0 4.2146 -2.4800 -0.3958 C 0 0 0 0 0 0 4.8079 -3.5076 -0.0711 O 0 0 0 0 0 0 4.7951 -1.2824 -0.4058 N 0 0 0 0 0 0 6.2095 -1.0241 -0.1611 C 0 0 2 0 0 0 6.7600 -1.9608 -0.1219 H 0 0 0 0 0 0 6.3431 -0.2089 1.1028 C 0 0 0 0 0 0 7.1538 -0.5437 2.2252 C 0 0 0 0 0 0 7.9381 -1.7238 2.3057 C 0 0 0 0 0 0 8.7246 -1.9850 3.4446 C 0 0 0 0 0 0 8.7443 -1.0745 4.5165 C 0 0 0 0 0 0 7.9666 0.0976 4.4584 C 0 0 0 0 0 0 7.1643 0.3595 3.3203 C 0 0 0 0 0 0 6.3559 1.5156 3.2276 C 0 0 0 0 0 0 6.2894 2.3966 4.2647 O 0 0 0 0 0 0 5.6000 1.7733 2.1435 N 0 0 0 0 0 0 6.4183 1.9526 5.0841 H 0 0 0 0 0 0 5.5891 0.9267 1.1122 N 0 0 0 0 0 0 6.8078 -0.1946 -1.3211 C 0 0 0 0 0 0 6.0746 0.2530 -2.2038 O 0 0 0 0 0 0 8.1282 0.0281 -1.3854 N 0 0 0 0 0 0 9.0654 -0.4948 -0.5545 N 0 0 0 0 0 0 10.2642 -0.0177 -0.5579 C 0 0 0 0 0 0 10.7227 1.1888 -1.2742 C 0 0 0 0 0 0 11.9510 1.1487 -1.9677 C 0 0 0 0 0 0 12.4215 2.2877 -2.6500 C 0 0 0 0 0 0 11.6733 3.4791 -2.6352 C 0 0 0 0 0 0 10.4544 3.5349 -1.9321 C 0 0 0 0 0 0 9.9845 2.3957 -1.2501 C 0 0 0 0 0 0 12.1408 4.5723 -3.2999 O 0 0 0 0 0 0 -1.0471 -2.5974 -1.6521 H 0 0 0 0 0 0 0.4428 -0.9149 -2.7207 H 0 0 0 0 0 0 2.8517 -0.8526 -2.1670 H 0 0 0 0 0 0 2.3066 -4.1705 0.5497 H 0 0 0 0 0 0 -0.1110 -4.2291 -0.0214 H 0 0 0 0 0 0 4.2525 -0.4685 -0.6514 H 0 0 0 0 0 0 7.9565 -2.4505 1.5093 H 0 0 0 0 0 0 9.3188 -2.8873 3.4954 H 0 0 0 0 0 0 9.3590 -1.2785 5.3827 H 0 0 0 0 0 0 8.0120 0.7916 5.2822 H 0 0 0 0 0 0 8.4702 0.6266 -2.1235 H 0 0 0 0 0 0 11.0167 -0.5520 0.0234 H 0 0 0 0 0 0 12.5379 0.2416 -1.9889 H 0 0 0 0 0 0 13.3591 2.2486 -3.1858 H 0 0 0 0 0 0 9.8736 4.4454 -1.9024 H 0 0 0 0 0 0 9.0572 2.4597 -0.6969 H 0 0 0 0 0 0 11.5765 5.3284 -3.2454 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980160 > 10_R_9_24_12_11 > 11.8405 > 9.97677e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC03980160-1849 $$$$ ZINC03980168 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.3726 7.5944 2.5338 C 0 0 0 0 0 0 -10.4053 6.2449 2.9337 C 0 0 0 0 0 0 -9.2896 5.4154 2.7053 C 0 0 0 0 0 0 -8.1372 5.9243 2.0672 C 0 0 0 0 0 0 -8.1061 7.2863 1.6830 C 0 0 0 0 0 0 -9.2220 8.1156 1.9119 C 0 0 0 0 0 0 -6.9526 5.0296 1.8445 C 0 0 0 0 0 0 -6.6974 4.0996 2.6071 O 0 0 0 0 0 0 -6.2467 5.2816 0.7419 N 0 0 0 0 0 0 -4.9974 4.6328 0.3493 C 0 0 1 0 0 0 -4.6628 4.0345 1.1921 H 0 0 0 0 0 0 -5.1912 3.7816 -0.9003 C 0 0 0 0 0 0 -4.6707 2.3841 -1.0250 C 0 0 0 0 0 0 -4.0213 1.6973 0.0320 C 0 0 0 0 0 0 -3.5482 0.3825 -0.1437 C 0 0 0 0 0 0 -3.7210 -0.2736 -1.3747 C 0 0 0 0 0 0 -4.3754 0.3858 -2.4303 C 0 0 0 0 0 0 -4.8531 1.7039 -2.2597 C 0 0 0 0 0 0 -5.5730 2.3965 -3.3815 C 0 0 0 0 0 0 -5.7478 1.8730 -4.4786 O 0 0 0 0 0 0 -6.0127 3.6314 -3.0855 N 0 0 0 0 0 0 -6.5136 4.1352 -3.8017 H 0 0 0 0 0 0 -5.8283 4.3118 -1.9017 N 0 0 0 0 0 0 -3.9463 5.7392 0.1152 C 0 0 0 0 0 0 -4.3118 6.8891 -0.1333 O 0 0 0 0 0 0 -2.6367 5.4658 0.1953 N 0 0 0 0 0 0 -2.0923 4.2620 0.5014 N 0 0 0 0 0 0 -0.8114 4.1386 0.5965 C 0 0 0 0 0 0 0.1797 5.2295 0.5330 C 0 0 0 0 0 0 0.0180 6.4309 1.2623 C 0 0 0 0 0 0 0.9910 7.4466 1.1849 C 0 0 0 0 0 0 2.1374 7.2669 0.3875 C 0 0 0 0 0 0 2.3126 6.0659 -0.3273 C 0 0 0 0 0 0 1.3399 5.0512 -0.2499 C 0 0 0 0 0 0 3.4207 5.8739 -1.0975 O 0 0 0 0 0 0 -11.2273 8.2312 2.7109 H 0 0 0 0 0 0 -11.2840 5.8452 3.4188 H 0 0 0 0 0 0 -9.3162 4.3811 3.0198 H 0 0 0 0 0 0 -7.2249 7.7089 1.2207 H 0 0 0 0 0 0 -9.1929 9.1542 1.6152 H 0 0 0 0 0 0 -6.5130 6.0681 0.1698 H 0 0 0 0 0 0 -3.8651 2.1492 0.9979 H 0 0 0 0 0 0 -3.0537 -0.1252 0.6720 H 0 0 0 0 0 0 -3.3599 -1.2835 -1.5083 H 0 0 0 0 0 0 -4.5180 -0.1225 -3.3742 H 0 0 0 0 0 0 -1.9843 6.2159 0.0178 H 0 0 0 0 0 0 -0.4152 3.1307 0.7268 H 0 0 0 0 0 0 -0.8457 6.5746 1.8971 H 0 0 0 0 0 0 0.8610 8.3624 1.7437 H 0 0 0 0 0 0 2.8767 8.0532 0.3380 H 0 0 0 0 0 0 1.4875 4.1354 -0.8050 H 0 0 0 0 0 0 4.0225 6.6026 -1.1002 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980168 > 10_S_9_24_12_11 > 14.3408 > 0.000120318 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC03980168-1850 $$$$ ZINC03980168 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.6644 7.3052 2.2458 C 0 0 0 0 0 0 -10.5772 6.0098 2.7904 C 0 0 0 0 0 0 -9.3721 5.2859 2.6965 C 0 0 0 0 0 0 -8.2482 5.8458 2.0500 C 0 0 0 0 0 0 -8.3393 7.1550 1.5195 C 0 0 0 0 0 0 -9.5447 7.8785 1.6135 C 0 0 0 0 0 0 -6.9677 5.0658 1.9723 C 0 0 0 0 0 0 -6.6659 4.2398 2.8327 O 0 0 0 0 0 0 -6.2252 5.2879 0.8903 N 0 0 0 0 0 0 -4.9300 4.6792 0.6050 C 0 0 1 0 0 0 -4.6045 4.0834 1.4543 H 0 0 0 0 0 0 -5.0387 3.8739 -0.6675 C 0 0 0 0 0 0 -4.6141 2.5248 -0.8377 C 0 0 0 0 0 0 -4.0342 1.7456 0.1971 C 0 0 0 0 0 0 -3.6300 0.4184 -0.0454 C 0 0 0 0 0 0 -3.7954 -0.1510 -1.3207 C 0 0 0 0 0 0 -4.3775 0.6027 -2.3577 C 0 0 0 0 0 0 -4.7962 1.9348 -2.1162 C 0 0 0 0 0 0 -5.4033 2.7203 -3.1230 C 0 0 0 0 0 0 -5.6479 2.1946 -4.3560 O 0 0 0 0 0 0 -5.7963 3.9885 -2.8991 N 0 0 0 0 0 0 -5.7469 1.2608 -4.3046 H 0 0 0 0 0 0 -5.6223 4.5467 -1.6998 N 0 0 0 0 0 0 -3.8716 5.7810 0.3643 C 0 0 0 0 0 0 -4.2190 6.9545 0.2251 O 0 0 0 0 0 0 -2.5658 5.4785 0.3507 N 0 0 0 0 0 0 -2.0263 4.2642 0.6232 N 0 0 0 0 0 0 -0.7445 4.1155 0.6302 C 0 0 0 0 0 0 0.2628 5.1850 0.4931 C 0 0 0 0 0 0 0.1736 6.3965 1.2183 C 0 0 0 0 0 0 1.1607 7.3902 1.0676 C 0 0 0 0 0 0 2.2497 7.1781 0.2008 C 0 0 0 0 0 0 2.3540 5.9665 -0.5099 C 0 0 0 0 0 0 1.3670 4.9740 -0.3596 C 0 0 0 0 0 0 3.4068 5.7426 -1.3462 O 0 0 0 0 0 0 -11.5880 7.8610 2.3183 H 0 0 0 0 0 0 -11.4330 5.5710 3.2825 H 0 0 0 0 0 0 -9.3079 4.2936 3.1211 H 0 0 0 0 0 0 -7.4859 7.6185 1.0444 H 0 0 0 0 0 0 -9.6084 8.8762 1.2033 H 0 0 0 0 0 0 -6.5390 5.9516 0.1984 H 0 0 0 0 0 0 -3.8827 2.1407 1.1888 H 0 0 0 0 0 0 -3.1866 -0.1654 0.7498 H 0 0 0 0 0 0 -3.4727 -1.1674 -1.5007 H 0 0 0 0 0 0 -4.4764 0.1520 -3.3318 H 0 0 0 0 0 0 -1.9128 6.2221 0.1498 H 0 0 0 0 0 0 -0.3608 3.1000 0.7368 H 0 0 0 0 0 0 -0.6443 6.5661 1.9051 H 0 0 0 0 0 0 1.0853 8.3144 1.6225 H 0 0 0 0 0 0 3.0004 7.9479 0.0953 H 0 0 0 0 0 0 1.4594 4.0504 -0.9134 H 0 0 0 0 0 0 4.0124 6.4655 -1.4084 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980168 > 10_S_9_24_12_11 > 14.1136 > 5.32574e-05 > 1 > 10_S_9_24_12_11 > 10_S_9_24_12_11 > ZINC03980168-1851 $$$$ ZINC03980170 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.6891 7.1081 -1.0218 C 0 0 0 0 0 0 -10.5586 5.8112 -1.5537 C 0 0 0 0 0 0 -9.3447 5.1104 -1.4113 C 0 0 0 0 0 0 -8.2558 5.6951 -0.7283 C 0 0 0 0 0 0 -8.3896 7.0058 -0.2108 C 0 0 0 0 0 0 -9.6038 7.7065 -0.3538 C 0 0 0 0 0 0 -6.9654 4.9394 -0.5981 C 0 0 0 0 0 0 -6.6066 4.1286 -1.4499 O 0 0 0 0 0 0 -6.2818 5.1666 0.5238 N 0 0 0 0 0 0 -4.9520 4.6515 0.8419 C 0 0 2 0 0 0 -4.5460 4.2151 -0.0664 H 0 0 0 0 0 0 -5.0137 3.6343 1.9757 C 0 0 0 0 0 0 -4.3129 2.3132 1.9260 C 0 0 0 0 0 0 -3.6000 1.8514 0.7905 C 0 0 0 0 0 0 -2.9544 0.5999 0.8025 C 0 0 0 0 0 0 -3.0147 -0.2170 1.9448 C 0 0 0 0 0 0 -3.7293 0.2170 3.0754 C 0 0 0 0 0 0 -4.3798 1.4706 3.0689 C 0 0 0 0 0 0 -5.1629 1.9204 4.2691 C 0 0 0 0 0 0 -5.2422 1.2518 5.2962 O 0 0 0 0 0 0 -5.7696 3.1110 4.1267 N 0 0 0 0 0 0 -6.3220 3.4517 4.8991 H 0 0 0 0 0 0 -5.6969 3.9493 3.0358 N 0 0 0 0 0 0 -4.0580 5.8532 1.2167 C 0 0 0 0 0 0 -4.5739 6.9058 1.5956 O 0 0 0 0 0 0 -2.7234 5.7639 1.1329 N 0 0 0 0 0 0 -2.0237 4.6838 0.7047 N 0 0 0 0 0 0 -0.7354 4.6790 0.7769 C 0 0 0 0 0 0 0.1090 5.7023 1.4224 C 0 0 0 0 0 0 -0.1889 6.2174 2.7059 C 0 0 0 0 0 0 0.6472 7.1854 3.2958 C 0 0 0 0 0 0 1.7924 7.6392 2.6140 C 0 0 0 0 0 0 2.1041 7.1174 1.3433 C 0 0 0 0 0 0 1.2680 6.1501 0.7540 C 0 0 0 0 0 0 3.2134 7.5409 0.6739 O 0 0 0 0 0 0 -11.6192 7.6466 -1.1332 H 0 0 0 0 0 0 -11.3873 5.3536 -2.0745 H 0 0 0 0 0 0 -9.2461 4.1170 -1.8272 H 0 0 0 0 0 0 -7.5614 7.4887 0.2888 H 0 0 0 0 0 0 -9.7003 8.7064 0.0442 H 0 0 0 0 0 0 -6.6359 5.8536 1.1715 H 0 0 0 0 0 0 -3.5240 2.4332 -0.1137 H 0 0 0 0 0 0 -2.4140 0.2647 -0.0712 H 0 0 0 0 0 0 -2.5214 -1.1787 1.9522 H 0 0 0 0 0 0 -3.7854 -0.4163 3.9502 H 0 0 0 0 0 0 -2.1765 6.5726 1.3920 H 0 0 0 0 0 0 -0.2123 3.8424 0.3118 H 0 0 0 0 0 0 -1.0523 5.8623 3.2518 H 0 0 0 0 0 0 0.4133 7.5755 4.2761 H 0 0 0 0 0 0 2.4262 8.3809 3.0782 H 0 0 0 0 0 0 1.5198 5.7594 -0.2219 H 0 0 0 0 0 0 3.7199 8.1919 1.1352 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980170 > 10_R_9_24_12_11 > 14.264 > 5.047e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC03980170-1852 $$$$ ZINC03980170 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.9371 6.7741 -0.6764 C 0 0 0 0 0 0 -10.7410 5.5148 -1.2746 C 0 0 0 0 0 0 -9.4588 4.9310 -1.2832 C 0 0 0 0 0 0 -8.3649 5.5955 -0.6861 C 0 0 0 0 0 0 -8.5672 6.8684 -0.1012 C 0 0 0 0 0 0 -9.8498 7.4519 -0.0929 C 0 0 0 0 0 0 -7.0027 4.9652 -0.7175 C 0 0 0 0 0 0 -6.6649 4.2102 -1.6282 O 0 0 0 0 0 0 -6.2236 5.2309 0.3283 N 0 0 0 0 0 0 -4.8464 4.7808 0.4968 C 0 0 2 0 0 0 -4.4889 4.3199 -0.4207 H 0 0 0 0 0 0 -4.7801 3.8530 1.6862 C 0 0 0 0 0 0 -4.2291 2.5394 1.6856 C 0 0 0 0 0 0 -3.6784 1.9173 0.5350 C 0 0 0 0 0 0 -3.1416 0.6173 0.6108 C 0 0 0 0 0 0 -3.1426 -0.0797 1.8325 C 0 0 0 0 0 0 -3.6922 0.5175 2.9829 C 0 0 0 0 0 0 -4.2440 1.8205 2.9095 C 0 0 0 0 0 0 -4.8208 2.4507 4.0359 C 0 0 0 0 0 0 -4.9056 1.7939 5.2266 O 0 0 0 0 0 0 -5.3374 3.6926 3.9728 N 0 0 0 0 0 0 -4.9779 0.8662 5.0875 H 0 0 0 0 0 0 -5.3231 4.3713 2.8242 N 0 0 0 0 0 0 -3.9252 5.9876 0.7908 C 0 0 0 0 0 0 -4.4103 7.1025 0.9884 O 0 0 0 0 0 0 -2.5933 5.8359 0.8111 N 0 0 0 0 0 0 -1.9164 4.7010 0.5025 N 0 0 0 0 0 0 -0.6549 4.6147 0.7597 C 0 0 0 0 0 0 0.1513 5.5876 1.5218 C 0 0 0 0 0 0 -0.3031 6.1435 2.7410 C 0 0 0 0 0 0 0.4991 7.0604 3.4479 C 0 0 0 0 0 0 1.7654 7.4213 2.9495 C 0 0 0 0 0 0 2.2312 6.8577 1.7455 C 0 0 0 0 0 0 1.4289 5.9417 1.0390 C 0 0 0 0 0 0 3.4582 7.1911 1.2542 O 0 0 0 0 0 0 -11.9199 7.2227 -0.6708 H 0 0 0 0 0 0 -11.5726 4.9966 -1.7298 H 0 0 0 0 0 0 -9.3115 3.9665 -1.7490 H 0 0 0 0 0 0 -7.7416 7.4117 0.3369 H 0 0 0 0 0 0 -9.9978 8.4227 0.3577 H 0 0 0 0 0 0 -6.5641 5.8332 1.0621 H 0 0 0 0 0 0 -3.6527 2.4127 -0.4225 H 0 0 0 0 0 0 -2.7232 0.1533 -0.2720 H 0 0 0 0 0 0 -2.7190 -1.0735 1.8835 H 0 0 0 0 0 0 -3.6642 -0.0266 3.9131 H 0 0 0 0 0 0 -2.0308 6.6373 1.0584 H 0 0 0 0 0 0 -0.1259 3.7404 0.3783 H 0 0 0 0 0 0 -1.2646 5.8605 3.1487 H 0 0 0 0 0 0 0.1438 7.4822 4.3773 H 0 0 0 0 0 0 2.3709 8.1248 3.5025 H 0 0 0 0 0 0 1.7998 5.5181 0.1164 H 0 0 0 0 0 0 3.9289 7.8171 1.7832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 21 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03980170 > 10_R_9_24_12_11 > 13.61 > 4.19283e-05 > 1 > 10_R_9_24_12_11 > 10_R_9_24_12_11 > ZINC03980170-1853 $$$$ ZINC03980172 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.0846 -1.2677 -1.2686 C 0 0 0 0 0 0 9.5471 -1.0662 -0.9013 C 0 0 0 0 0 0 10.1480 -1.9561 0.0156 C 0 0 0 0 0 0 11.5027 -1.8124 0.3688 C 0 0 0 0 0 0 12.2690 -0.7757 -0.1928 C 0 0 0 0 0 0 11.6767 0.1184 -1.1039 C 0 0 0 0 0 0 10.3173 -0.0177 -1.4684 C 0 0 0 0 0 0 9.7294 0.9437 -2.4247 C 0 0 0 0 0 0 10.1363 1.1270 -3.6342 N 0 0 0 0 0 0 11.1113 0.3225 -4.1256 N 0 0 0 0 0 0 11.6044 0.3943 -5.3713 C 0 0 0 0 0 0 11.2682 1.2637 -6.1798 O 0 0 0 0 0 0 12.6380 -0.6700 -5.7761 C 0 0 1 0 0 0 13.3082 -0.8409 -4.9348 H 0 0 0 0 0 0 11.9423 -1.9705 -6.1569 C 0 0 0 0 0 0 11.5393 -2.9789 -5.1306 C 0 0 0 0 0 0 11.8902 -2.8688 -3.7610 C 0 0 0 0 0 0 11.4679 -3.8381 -2.8312 C 0 0 0 0 0 0 10.6970 -4.9356 -3.2525 C 0 0 0 0 0 0 10.3602 -5.0721 -4.6112 C 0 0 0 0 0 0 10.7830 -4.1055 -5.5498 C 0 0 0 0 0 0 10.4526 -4.2671 -7.0066 C 0 0 0 0 0 0 9.7897 -5.2087 -7.4328 O 0 0 0 0 0 0 10.9470 -3.3020 -7.8014 N 0 0 0 0 0 0 10.7641 -3.3693 -8.7916 H 0 0 0 0 0 0 11.6480 -2.1829 -7.4045 N 0 0 0 0 0 0 13.4392 -0.1210 -6.8682 N 0 0 0 0 0 0 14.7679 -0.0131 -6.8911 C 0 0 0 0 0 0 15.4942 -0.5064 -6.0299 O 0 0 0 0 0 0 15.3357 0.7011 -8.0828 C 0 0 0 0 0 0 16.5952 0.3193 -8.5947 C 0 0 0 0 0 0 17.1481 0.9884 -9.7044 C 0 0 0 0 0 0 16.4489 2.0527 -10.3047 C 0 0 0 0 0 0 15.2002 2.4520 -9.7911 C 0 0 0 0 0 0 14.6466 1.7828 -8.6816 C 0 0 0 0 0 0 7.9752 -1.4074 -2.3449 H 0 0 0 0 0 0 7.6662 -2.1466 -0.7773 H 0 0 0 0 0 0 7.4904 -0.4041 -0.9686 H 0 0 0 0 0 0 9.5715 -2.7581 0.4546 H 0 0 0 0 0 0 11.9529 -2.4965 1.0746 H 0 0 0 0 0 0 13.3074 -0.6592 0.0838 H 0 0 0 0 0 0 12.2694 0.9237 -1.5167 H 0 0 0 0 0 0 8.8813 1.5343 -2.0764 H 0 0 0 0 0 0 11.4213 -0.4007 -3.4945 H 0 0 0 0 0 0 12.4940 -2.0580 -3.3870 H 0 0 0 0 0 0 11.7405 -3.7420 -1.7901 H 0 0 0 0 0 0 10.3749 -5.6800 -2.5381 H 0 0 0 0 0 0 9.7815 -5.9255 -4.9384 H 0 0 0 0 0 0 12.9086 0.3242 -7.6020 H 0 0 0 0 0 0 17.1385 -0.4932 -8.1324 H 0 0 0 0 0 0 18.1105 0.6865 -10.0917 H 0 0 0 0 0 0 16.8739 2.5677 -11.1542 H 0 0 0 0 0 0 14.6688 3.2764 -10.2445 H 0 0 0 0 0 0 13.6954 2.1159 -8.2899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC03980172 > 13_R_27_11_15_14 > 20.7504 > 5.61582e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC03980172-1854 $$$$ ZINC03980172 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.6310 -0.5101 -3.7739 C 0 0 0 0 0 0 9.1911 -1.0996 -2.4863 C 0 0 0 0 0 0 8.9415 -2.4593 -2.2022 C 0 0 0 0 0 0 9.4230 -3.0422 -1.0155 C 0 0 0 0 0 0 10.1569 -2.2678 -0.0994 C 0 0 0 0 0 0 10.4082 -0.9100 -0.3718 C 0 0 0 0 0 0 9.9351 -0.3170 -1.5618 C 0 0 0 0 0 0 10.2474 1.1060 -1.7981 C 0 0 0 0 0 0 11.1110 1.5317 -2.6549 N 0 0 0 0 0 0 11.8380 0.6200 -3.3491 N 0 0 0 0 0 0 12.5551 0.8939 -4.4532 C 0 0 0 0 0 0 12.6650 2.0367 -4.9039 O 0 0 0 0 0 0 13.2866 -0.2713 -5.1546 C 0 0 1 0 0 0 14.2088 -0.4350 -4.6012 H 0 0 0 0 0 0 12.3869 -1.4825 -5.1215 C 0 0 0 0 0 0 12.4762 -2.5427 -4.1765 C 0 0 0 0 0 0 13.4507 -2.5911 -3.1461 C 0 0 0 0 0 0 13.4741 -3.6694 -2.2393 C 0 0 0 0 0 0 12.5286 -4.7060 -2.3433 C 0 0 0 0 0 0 11.5544 -4.6707 -3.3589 C 0 0 0 0 0 0 11.5258 -3.5913 -4.2744 C 0 0 0 0 0 0 10.5524 -3.5032 -5.2953 C 0 0 0 0 0 0 9.6295 -4.4921 -5.4566 O 0 0 0 0 0 0 10.5071 -2.4622 -6.1490 N 0 0 0 0 0 0 10.0283 -5.3374 -5.3411 H 0 0 0 0 0 0 11.4064 -1.4793 -6.0660 N 0 0 0 0 0 0 13.6122 0.0833 -6.5331 N 0 0 0 0 0 0 14.8140 -0.0358 -7.0936 C 0 0 0 0 0 0 15.7617 -0.5849 -6.5333 O 0 0 0 0 0 0 14.9249 0.4800 -8.4985 C 0 0 0 0 0 0 15.7906 -0.1575 -9.4140 C 0 0 0 0 0 0 15.9157 0.3232 -10.7324 C 0 0 0 0 0 0 15.1826 1.4532 -11.1421 C 0 0 0 0 0 0 14.3301 2.1062 -10.2314 C 0 0 0 0 0 0 14.2044 1.6254 -8.9129 C 0 0 0 0 0 0 9.4281 -0.1614 -4.4298 H 0 0 0 0 0 0 8.0535 -1.2469 -4.3332 H 0 0 0 0 0 0 7.9743 0.3327 -3.5574 H 0 0 0 0 0 0 8.3765 -3.0645 -2.8977 H 0 0 0 0 0 0 9.2266 -4.0843 -0.8084 H 0 0 0 0 0 0 10.5246 -2.7139 0.8134 H 0 0 0 0 0 0 10.9739 -0.3232 0.3383 H 0 0 0 0 0 0 9.7087 1.8415 -1.1998 H 0 0 0 0 0 0 11.7181 -0.3373 -3.0488 H 0 0 0 0 0 0 14.2057 -1.8296 -3.0282 H 0 0 0 0 0 0 14.2221 -3.7041 -1.4586 H 0 0 0 0 0 0 12.5496 -5.5247 -1.6369 H 0 0 0 0 0 0 10.8171 -5.4564 -3.4047 H 0 0 0 0 0 0 12.8671 0.5081 -7.0620 H 0 0 0 0 0 0 16.3603 -1.0217 -9.1012 H 0 0 0 0 0 0 16.5769 -0.1738 -11.4274 H 0 0 0 0 0 0 15.2798 1.8235 -12.1524 H 0 0 0 0 0 0 13.7763 2.9805 -10.5420 H 0 0 0 0 0 0 13.5604 2.1510 -8.2215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC03980172 > 13_R_27_11_15_14 > 18.7681 > 9.3261e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC03980172-1855 $$$$ ZINC03980290 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.6755 -2.2288 -0.3269 C 0 0 0 0 0 0 10.0087 -1.8592 -0.9141 C 0 0 0 0 0 0 10.4094 -0.6325 -1.5236 C 0 0 0 0 0 0 11.7275 -0.8303 -1.8250 C 0 0 0 0 0 0 12.0453 -2.1151 -1.4443 N 0 0 0 0 0 0 10.9913 -2.7457 -0.8926 N 0 0 0 0 0 0 13.3052 -2.8155 -1.5612 C 0 0 0 0 0 0 9.6233 0.5826 -1.7631 C 0 0 0 0 0 0 8.6446 0.6556 -2.5959 N 0 0 0 0 0 0 8.3586 -0.4223 -3.3713 N 0 0 0 0 0 0 7.3760 -0.4446 -4.2860 C 0 0 0 0 0 0 6.6089 0.5055 -4.4653 O 0 0 0 0 0 0 7.2261 -1.7134 -5.1419 C 0 0 1 0 0 0 8.2196 -2.0747 -5.3998 H 0 0 0 0 0 0 6.4490 -2.7848 -4.3899 C 0 0 0 0 0 0 7.1272 -3.8106 -3.5422 C 0 0 0 0 0 0 8.5371 -3.9275 -3.4507 C 0 0 0 0 0 0 9.1239 -4.9112 -2.6317 C 0 0 0 0 0 0 8.3167 -5.7929 -1.8925 C 0 0 0 0 0 0 6.9166 -5.6989 -1.9818 C 0 0 0 0 0 0 6.3208 -4.7186 -2.8050 C 0 0 0 0 0 0 4.8251 -4.6340 -2.9203 C 0 0 0 0 0 0 4.0713 -5.3753 -2.2962 O 0 0 0 0 0 0 4.3834 -3.6828 -3.7611 N 0 0 0 0 0 0 3.3859 -3.5902 -3.8833 H 0 0 0 0 0 0 5.1517 -2.7787 -4.4628 N 0 0 0 0 0 0 6.5688 -1.3314 -6.3902 N 0 0 0 0 0 0 7.0282 -1.5536 -7.6219 C 0 0 0 0 0 0 8.0163 -2.2486 -7.8521 O 0 0 0 0 0 0 6.2171 -0.9491 -8.7306 C 0 0 0 0 0 0 6.1351 -1.6061 -9.9780 C 0 0 0 0 0 0 5.3888 -1.0453 -11.0332 C 0 0 0 0 0 0 4.7263 0.1835 -10.8514 C 0 0 0 0 0 0 4.8159 0.8546 -9.6169 C 0 0 0 0 0 0 5.5619 0.2940 -8.5611 C 0 0 0 0 0 0 7.8627 -2.0211 -1.0220 H 0 0 0 0 0 0 8.6273 -3.2887 -0.0744 H 0 0 0 0 0 0 8.4838 -1.6645 0.5852 H 0 0 0 0 0 0 12.4525 -0.1748 -2.2855 H 0 0 0 0 0 0 13.6599 -3.0999 -0.5701 H 0 0 0 0 0 0 13.1716 -3.7149 -2.1629 H 0 0 0 0 0 0 14.0504 -2.1769 -2.0359 H 0 0 0 0 0 0 9.8950 1.4776 -1.2023 H 0 0 0 0 0 0 8.9716 -1.2143 -3.2456 H 0 0 0 0 0 0 9.2064 -3.2824 -3.9959 H 0 0 0 0 0 0 10.2006 -4.9811 -2.5588 H 0 0 0 0 0 0 8.7713 -6.5428 -1.2604 H 0 0 0 0 0 0 6.2958 -6.3847 -1.4212 H 0 0 0 0 0 0 5.7612 -0.7368 -6.2788 H 0 0 0 0 0 0 6.6479 -2.5468 -10.1239 H 0 0 0 0 0 0 5.3283 -1.5574 -11.9826 H 0 0 0 0 0 0 4.1558 0.6149 -11.6613 H 0 0 0 0 0 0 4.3169 1.8034 -9.4810 H 0 0 0 0 0 0 5.6341 0.8332 -7.6267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC03980290 > 13_R_27_11_15_14 > -2.75061 > 9.95063e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC03980290-1856 $$$$ ZINC03980290 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.3490 -0.9615 -1.0228 C 0 0 0 0 0 0 8.7333 -1.5260 -0.8726 C 0 0 0 0 0 0 9.9839 -0.9552 -1.2603 C 0 0 0 0 0 0 10.9058 -1.8741 -0.8441 C 0 0 0 0 0 0 10.2125 -2.9252 -0.2864 N 0 0 0 0 0 0 8.8835 -2.7097 -0.3023 N 0 0 0 0 0 0 10.7255 -4.1502 0.2861 C 0 0 0 0 0 0 10.2438 0.3221 -1.9378 C 0 0 0 0 0 0 9.8578 0.5851 -3.1378 N 0 0 0 0 0 0 9.3086 -0.4216 -3.8627 N 0 0 0 0 0 0 8.6017 -0.2642 -4.9950 C 0 0 0 0 0 0 8.3578 0.8472 -5.4697 O 0 0 0 0 0 0 8.1092 -1.5305 -5.7306 C 0 0 1 0 0 0 8.9415 -1.8834 -6.3368 H 0 0 0 0 0 0 7.7094 -2.5551 -4.6956 C 0 0 0 0 0 0 8.5662 -3.5709 -4.1852 C 0 0 0 0 0 0 9.9127 -3.7418 -4.6017 C 0 0 0 0 0 0 10.7007 -4.7733 -4.0507 C 0 0 0 0 0 0 10.1623 -5.6390 -3.0800 C 0 0 0 0 0 0 8.8313 -5.4725 -2.6552 C 0 0 0 0 0 0 8.0355 -4.4408 -3.2002 C 0 0 0 0 0 0 6.7008 -4.2322 -2.7881 C 0 0 0 0 0 0 6.1174 -5.0339 -1.8578 O 0 0 0 0 0 0 5.9441 -3.2379 -3.2927 N 0 0 0 0 0 0 5.2482 -4.7061 -1.6924 H 0 0 0 0 0 0 6.4388 -2.4180 -4.2229 N 0 0 0 0 0 0 6.9831 -1.2096 -6.6045 N 0 0 0 0 0 0 6.9010 -1.5170 -7.8976 C 0 0 0 0 0 0 7.7341 -2.2137 -8.4751 O 0 0 0 0 0 0 5.6737 -1.0167 -8.6014 C 0 0 0 0 0 0 5.0961 -1.7844 -9.6363 C 0 0 0 0 0 0 3.9516 -1.3218 -10.3153 C 0 0 0 0 0 0 3.3821 -0.0811 -9.9707 C 0 0 0 0 0 0 3.9614 0.6997 -8.9523 C 0 0 0 0 0 0 5.1057 0.2370 -8.2725 C 0 0 0 0 0 0 7.1725 -0.5978 -2.0343 H 0 0 0 0 0 0 6.5852 -1.7099 -0.8095 H 0 0 0 0 0 0 7.1935 -0.1273 -0.3396 H 0 0 0 0 0 0 11.9838 -1.8742 -0.9115 H 0 0 0 0 0 0 10.8752 -4.0177 1.3576 H 0 0 0 0 0 0 10.0170 -4.9636 0.1243 H 0 0 0 0 0 0 11.6744 -4.4122 -0.1816 H 0 0 0 0 0 0 10.7896 1.0877 -1.3853 H 0 0 0 0 0 0 9.4147 -1.3411 -3.4559 H 0 0 0 0 0 0 10.3668 -3.1178 -5.3556 H 0 0 0 0 0 0 11.7219 -4.9099 -4.3797 H 0 0 0 0 0 0 10.7691 -6.4306 -2.6627 H 0 0 0 0 0 0 8.4057 -6.1209 -1.9024 H 0 0 0 0 0 0 6.2411 -0.6725 -6.1858 H 0 0 0 0 0 0 5.5345 -2.7347 -9.9081 H 0 0 0 0 0 0 3.5137 -1.9183 -11.1025 H 0 0 0 0 0 0 2.5060 0.2750 -10.4930 H 0 0 0 0 0 0 3.5319 1.6575 -8.6962 H 0 0 0 0 0 0 5.5495 0.8586 -7.5073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC03980290 > 13_R_27_11_15_14 > -9.30632 > 7.79554e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC03980290-1857 $$$$ ZINC03980294 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.3259 -1.9524 0.3694 C 0 0 0 0 0 0 -2.7976 -0.5526 0.2298 C 0 0 0 0 0 0 -1.4629 -0.0659 0.3887 C 0 0 0 0 0 0 -1.5652 1.2634 0.0883 C 0 0 0 0 0 0 -2.8907 1.5244 -0.1771 N 0 0 0 0 0 0 -3.6462 0.4131 -0.0801 N 0 0 0 0 0 0 -3.5148 2.7809 -0.5302 C 0 0 0 0 0 0 -0.2354 -0.7854 0.7589 C 0 0 0 0 0 0 -0.0980 -1.4840 1.8319 N 0 0 0 0 0 0 -1.1032 -1.4773 2.7422 N 0 0 0 0 0 0 -1.0867 -2.1570 3.8991 C 0 0 0 0 0 0 -0.1612 -2.9064 4.2225 O 0 0 0 0 0 0 -2.2928 -1.9776 4.8376 C 0 0 2 0 0 0 -3.2009 -2.0665 4.2439 H 0 0 0 0 0 0 -2.2455 -0.6175 5.5217 C 0 0 0 0 0 0 -2.8288 0.6046 4.8906 C 0 0 0 0 0 0 -3.5782 0.5694 3.6875 C 0 0 0 0 0 0 -4.0962 1.7528 3.1285 C 0 0 0 0 0 0 -3.8786 2.9896 3.7601 C 0 0 0 0 0 0 -3.1532 3.0402 4.9642 C 0 0 0 0 0 0 -2.6360 1.8560 5.5339 C 0 0 0 0 0 0 -1.8910 1.9037 6.8380 C 0 0 0 0 0 0 -1.6728 2.9538 7.4355 O 0 0 0 0 0 0 -1.4884 0.7049 7.2950 N 0 0 0 0 0 0 -0.9950 0.6794 8.1750 H 0 0 0 0 0 0 -1.6348 -0.5122 6.6635 N 0 0 0 0 0 0 -2.2926 -3.0842 5.7925 N 0 0 0 0 0 0 -3.3029 -3.9235 6.0218 C 0 0 0 0 0 0 -4.4269 -3.7621 5.5500 O 0 0 0 0 0 0 -2.9980 -5.0581 6.9556 C 0 0 0 0 0 0 -1.7174 -5.6608 6.9773 C 0 0 0 0 0 0 -1.4515 -6.7345 7.8500 C 0 0 0 0 0 0 -2.4635 -7.2202 8.6999 C 0 0 0 0 0 0 -3.7446 -6.6369 8.6722 C 0 0 0 0 0 0 -4.0112 -5.5635 7.7995 C 0 0 0 0 0 0 -3.9064 -2.0658 1.2845 H 0 0 0 0 0 0 -3.9765 -2.2088 -0.4672 H 0 0 0 0 0 0 -2.5199 -2.6861 0.3915 H 0 0 0 0 0 0 -0.8149 2.0403 0.0586 H 0 0 0 0 0 0 -3.5813 2.8631 -1.6152 H 0 0 0 0 0 0 -4.5189 2.8332 -0.1079 H 0 0 0 0 0 0 -2.9264 3.6126 -0.1424 H 0 0 0 0 0 0 0.6149 -0.7101 0.0801 H 0 0 0 0 0 0 -1.8734 -0.8654 2.5156 H 0 0 0 0 0 0 -3.7911 -0.3503 3.1674 H 0 0 0 0 0 0 -4.6676 1.7074 2.2115 H 0 0 0 0 0 0 -4.2799 3.8967 3.3308 H 0 0 0 0 0 0 -3.0006 3.9894 5.4601 H 0 0 0 0 0 0 -1.3937 -3.2958 6.1990 H 0 0 0 0 0 0 -0.9332 -5.3141 6.3185 H 0 0 0 0 0 0 -0.4717 -7.1899 7.8625 H 0 0 0 0 0 0 -2.2597 -8.0451 9.3672 H 0 0 0 0 0 0 -4.5250 -7.0141 9.3172 H 0 0 0 0 0 0 -4.9983 -5.1227 7.7763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC03980294 > 13_S_27_11_15_14 > -3.53358 > 7.67703e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC03980294-1858 $$$$ ZINC03980294 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.2807 -1.6795 0.0648 C 0 0 0 0 0 0 -2.7077 -0.2931 0.1465 C 0 0 0 0 0 0 -1.3704 0.1186 0.4368 C 0 0 0 0 0 0 -1.4172 1.4792 0.3204 C 0 0 0 0 0 0 -2.7177 1.8213 0.0231 N 0 0 0 0 0 0 -3.5096 0.7357 -0.0752 N 0 0 0 0 0 0 -3.2859 3.1345 -0.1879 C 0 0 0 0 0 0 -0.1885 -0.6932 0.7580 C 0 0 0 0 0 0 -0.1179 -1.5122 1.7488 N 0 0 0 0 0 0 -1.1402 -1.5459 2.6408 N 0 0 0 0 0 0 -1.1934 -2.3675 3.7034 C 0 0 0 0 0 0 -0.3466 -3.2402 3.9113 O 0 0 0 0 0 0 -2.3980 -2.2181 4.6545 C 0 0 2 0 0 0 -3.3042 -2.3523 4.0668 H 0 0 0 0 0 0 -2.3078 -0.8285 5.2346 C 0 0 0 0 0 0 -2.9574 0.3199 4.7020 C 0 0 0 0 0 0 -3.8163 0.2770 3.5734 C 0 0 0 0 0 0 -4.4075 1.4581 3.0839 C 0 0 0 0 0 0 -4.1485 2.6931 3.7053 C 0 0 0 0 0 0 -3.3064 2.7505 4.8324 C 0 0 0 0 0 0 -2.7168 1.5659 5.3367 C 0 0 0 0 0 0 -1.8693 1.5745 6.4681 C 0 0 0 0 0 0 -1.6441 2.7305 7.1529 O 0 0 0 0 0 0 -1.2855 0.4516 6.9289 N 0 0 0 0 0 0 -2.4231 3.2579 7.1819 H 0 0 0 0 0 0 -1.4973 -0.7191 6.3233 N 0 0 0 0 0 0 -2.3462 -3.2230 5.7127 N 0 0 0 0 0 0 -3.3093 -4.0968 5.9972 C 0 0 0 0 0 0 -4.4058 -4.0870 5.4389 O 0 0 0 0 0 0 -3.0000 -5.0651 7.1017 C 0 0 0 0 0 0 -1.6857 -5.5524 7.2973 C 0 0 0 0 0 0 -1.4144 -6.4723 8.3295 C 0 0 0 0 0 0 -2.4539 -6.9197 9.1671 C 0 0 0 0 0 0 -3.7670 -6.4524 8.9685 C 0 0 0 0 0 0 -4.0388 -5.5326 7.9364 C 0 0 0 0 0 0 -3.9903 -1.8613 0.8712 H 0 0 0 0 0 0 -3.8081 -1.8269 -0.8779 H 0 0 0 0 0 0 -2.5036 -2.4416 0.1258 H 0 0 0 0 0 0 -0.6432 2.2240 0.4368 H 0 0 0 0 0 0 -3.4725 3.2847 -1.2515 H 0 0 0 0 0 0 -4.2274 3.2236 0.3546 H 0 0 0 0 0 0 -2.5989 3.9030 0.1668 H 0 0 0 0 0 0 0.6844 -0.5874 0.1129 H 0 0 0 0 0 0 -1.8489 -0.8393 2.5015 H 0 0 0 0 0 0 -4.0678 -0.6403 3.0659 H 0 0 0 0 0 0 -5.0566 1.4173 2.2184 H 0 0 0 0 0 0 -4.5992 3.5948 3.3136 H 0 0 0 0 0 0 -3.1026 3.7081 5.2855 H 0 0 0 0 0 0 -1.4814 -3.2552 6.2308 H 0 0 0 0 0 0 -0.8779 -5.2337 6.6532 H 0 0 0 0 0 0 -0.4082 -6.8383 8.4750 H 0 0 0 0 0 0 -2.2452 -7.6260 9.9575 H 0 0 0 0 0 0 -4.5673 -6.8006 9.6053 H 0 0 0 0 0 0 -5.0497 -5.1808 7.7836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC03980294 > 13_S_27_11_15_14 > -3.36736 > 5.43938e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC03980294-1859 $$$$ ZINC03980795 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.8144 3.0444 2.5771 C 0 0 0 0 0 0 -0.7786 4.4908 2.0546 C 0 0 1 0 0 0 -1.0600 4.4918 0.9988 H 0 0 0 0 0 0 -1.7850 5.3450 2.8164 C 0 0 0 0 0 0 -3.0610 5.5826 2.2632 C 0 0 0 0 0 0 -4.0036 6.3683 2.9551 C 0 0 0 0 0 0 -3.6778 6.9167 4.2101 C 0 0 0 0 0 0 -2.4114 6.6732 4.7755 C 0 0 0 0 0 0 -1.4694 5.8870 4.0835 C 0 0 0 0 0 0 0.5626 5.0554 2.1534 N 0 0 0 0 0 0 1.6182 4.7415 1.3872 C 0 0 0 0 0 0 1.5433 3.8626 0.5320 O 0 0 0 0 0 0 2.8462 5.4708 1.7077 C 0 0 0 0 0 0 2.9477 6.6624 2.3459 C 0 0 0 0 0 0 1.9990 7.6296 2.8044 C 0 0 0 0 0 0 1.9783 8.4656 3.8856 C 0 0 0 0 0 0 0.7446 9.1730 3.8266 C 0 0 0 0 0 0 0.1000 8.7231 2.7099 C 0 0 0 0 0 0 0.8579 7.7849 2.0824 O 0 0 0 0 0 0 -1.2045 9.0345 2.0615 C 0 0 0 0 0 0 -0.9781 9.3815 0.6626 N 0 0 2 0 0 0 -1.7517 8.4391 -0.5389 S 0 0 0 0 0 0 -1.3357 8.9942 -1.8329 O 0 0 0 0 0 0 -1.5073 7.0279 -0.2096 O 0 0 0 0 0 0 -3.4900 8.7977 -0.2939 C 0 0 0 0 0 0 -4.4287 7.7488 -0.3356 C 0 0 0 0 0 0 -5.7930 8.0235 -0.1111 C 0 0 0 0 0 0 -6.2099 9.3437 0.1564 C 0 0 0 0 0 0 -5.2664 10.3910 0.1985 C 0 0 0 0 0 0 -3.9017 10.1181 -0.0259 C 0 0 0 0 0 0 4.0475 4.8174 1.3018 C 0 0 0 0 0 0 5.0778 4.3583 1.0346 N 0 0 0 0 0 0 -0.5291 2.9912 3.6278 H 0 0 0 0 0 0 -1.8167 2.6254 2.4846 H 0 0 0 0 0 0 -0.1419 2.3966 2.0141 H 0 0 0 0 0 0 -3.3144 5.1673 1.2982 H 0 0 0 0 0 0 -4.9771 6.5490 2.5223 H 0 0 0 0 0 0 -4.4028 7.5151 4.7429 H 0 0 0 0 0 0 -2.1644 7.0828 5.7444 H 0 0 0 0 0 0 -0.5070 5.6962 4.5355 H 0 0 0 0 0 0 0.6585 5.8637 2.7488 H 0 0 0 0 0 0 3.9650 6.9885 2.5103 H 0 0 0 0 0 0 2.7536 8.5542 4.6333 H 0 0 0 0 0 0 0.3754 9.9203 4.5142 H 0 0 0 0 0 0 -1.8730 8.1779 2.1371 H 0 0 0 0 0 0 -1.6951 9.8673 2.5648 H 0 0 0 0 0 0 0.0210 9.3573 0.4656 H 0 0 0 0 0 0 -4.0938 6.7421 -0.5400 H 0 0 0 0 0 0 -6.5181 7.2229 -0.1462 H 0 0 0 0 0 0 -7.2567 9.5544 0.3253 H 0 0 0 0 0 0 -5.5894 11.4026 0.3991 H 0 0 0 0 0 0 -3.1673 10.9102 -0.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 3 0 0 0 M END > ZINC03980795 > 2_S_10_4_1_3 > -33.7493 > 0.000100953 > 1 > 2_S_10_4_1_3 > 21_R_22_20_47 > 2_S_10_4_1_3 > 21_R_22_20_47 > ZINC03980795-1860 $$$$ ZINC03980825 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 3.5159 -3.2209 4.5164 C 0 0 0 0 0 0 4.2308 -2.6981 5.6112 C 0 0 0 0 0 0 3.7689 -1.5372 6.2589 C 0 0 0 0 0 0 2.5954 -0.9119 5.8038 C 0 0 0 0 0 0 1.8502 -1.4181 4.6961 C 0 0 0 0 0 0 2.3396 -2.5872 4.0651 C 0 0 0 0 0 0 0.7325 -0.5364 4.5060 C 0 0 0 0 0 0 0.7836 0.4369 5.4723 C 0 0 0 0 0 0 1.9169 0.2128 6.2395 N 0 0 0 0 0 0 2.1788 0.7847 7.0301 H 0 0 0 0 0 0 -0.3090 -0.7040 3.4756 C 0 0 0 0 0 0 -0.8444 0.2477 2.7912 N 0 0 0 0 0 0 -0.3319 1.4987 2.8941 N 0 0 0 0 0 0 -0.8682 2.5986 2.3490 C 0 0 0 0 0 0 -1.9412 2.6213 1.7483 O 0 0 0 0 0 0 -0.0912 3.8587 2.5963 C 0 0 0 0 0 0 1.3211 3.8690 2.5215 C 0 0 0 0 0 0 2.0353 5.0613 2.7476 C 0 0 0 0 0 0 1.3447 6.2536 3.0380 C 0 0 0 0 0 0 -0.0684 6.2638 3.0927 C 0 0 0 0 0 0 -0.7760 5.0613 2.8764 C 0 0 0 0 0 0 -0.8197 7.5239 3.4100 C 0 0 0 0 0 0 -1.8320 7.5020 4.1082 O 0 0 0 0 0 0 -0.3350 8.6241 2.8191 N 0 0 0 0 0 0 -0.8354 9.8752 2.9695 N 0 0 0 0 0 0 -0.3645 10.8274 2.2398 C 0 0 0 0 0 0 0.5784 10.6602 1.1184 C 0 0 0 0 0 0 0.5393 9.6885 0.1499 C 0 0 0 0 0 0 1.5957 9.9144 -0.7196 N 0 0 0 0 0 0 1.7828 9.3438 -1.5321 H 0 0 0 0 0 0 2.3104 11.0400 -0.3486 C 0 0 0 0 0 0 1.6713 11.5444 0.8243 C 0 0 0 0 0 0 2.2152 12.7145 1.4069 C 0 0 0 0 0 0 3.3428 13.3507 0.8475 C 0 0 0 0 0 0 3.9531 12.8293 -0.3094 C 0 0 0 0 0 0 3.4349 11.6677 -0.9114 C 0 0 0 0 0 0 3.8721 -4.1133 4.0198 H 0 0 0 0 0 0 5.1317 -3.1890 5.9531 H 0 0 0 0 0 0 4.3137 -1.1359 7.0999 H 0 0 0 0 0 0 1.8046 -2.9986 3.2224 H 0 0 0 0 0 0 0.1010 1.2513 5.6824 H 0 0 0 0 0 0 -0.6471 -1.7222 3.2795 H 0 0 0 0 0 0 0.5207 1.5744 3.4274 H 0 0 0 0 0 0 1.8652 2.9666 2.2811 H 0 0 0 0 0 0 3.1150 5.0613 2.6981 H 0 0 0 0 0 0 1.9086 7.1560 3.2277 H 0 0 0 0 0 0 -1.8577 5.0613 2.9260 H 0 0 0 0 0 0 0.4650 8.5486 2.2098 H 0 0 0 0 0 0 -0.6828 11.8455 2.4668 H 0 0 0 0 0 0 -0.1596 8.8740 0.0032 H 0 0 0 0 0 0 1.7607 13.1248 2.2962 H 0 0 0 0 0 0 3.7421 14.2438 1.3088 H 0 0 0 0 0 0 4.8170 13.3222 -0.7341 H 0 0 0 0 0 0 3.8992 11.2676 -1.7999 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 35 53 1 0 0 0 36 54 1 0 0 0 M END > ZINC03980825 > 43.1967 > 8.05162e-05 > 1 > ZINC03980825-1861 $$$$ ZINC03980826 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -2.7301 5.3435 6.7862 C 0 0 0 0 0 0 -3.0374 4.0584 7.2714 C 0 0 0 0 0 0 -2.1618 2.9874 7.0147 C 0 0 0 0 0 0 -0.9879 3.2149 6.2751 C 0 0 0 0 0 0 -0.6466 4.5064 5.7695 C 0 0 0 0 0 0 -1.5502 5.5624 6.0454 C 0 0 0 0 0 0 0.6076 4.3606 5.0730 C 0 0 0 0 0 0 0.9952 3.0492 5.1558 C 0 0 0 0 0 0 0.0309 2.3654 5.8810 N 0 0 0 0 0 0 0.0771 1.3780 6.0849 H 0 0 0 0 0 0 1.3711 5.4050 4.3815 C 0 0 0 0 0 0 0.9671 6.6224 4.3347 N 0 0 0 0 0 0 1.7436 7.5144 3.6754 N 0 0 0 0 0 0 1.4291 8.8073 3.5079 C 0 0 0 0 0 0 0.3707 9.3130 3.8780 O 0 0 0 0 0 0 2.4494 9.6121 2.7558 C 0 0 0 0 0 0 3.8327 9.4388 2.9926 C 0 0 0 0 0 0 4.7759 10.2101 2.2864 C 0 0 0 0 0 0 4.3448 11.1684 1.3489 C 0 0 0 0 0 0 2.9639 11.3731 1.1210 C 0 0 0 0 0 0 2.0262 10.5858 1.8248 C 0 0 0 0 0 0 2.4832 12.3836 0.1189 C 0 0 0 0 0 0 1.4858 12.1689 -0.5681 O 0 0 0 0 0 0 3.1897 13.5222 0.0811 N 0 0 0 0 0 0 2.8991 14.5878 -0.7071 N 0 0 0 0 0 0 3.6887 15.6059 -0.7011 C 0 0 0 0 0 0 5.0027 15.6610 -0.0373 C 0 0 0 0 0 0 5.9812 14.7005 -0.0827 C 0 0 0 0 0 0 7.0623 15.1632 0.6529 N 0 0 0 0 0 0 7.9252 14.6510 0.7670 H 0 0 0 0 0 0 6.8129 16.4281 1.1569 C 0 0 0 0 0 0 5.4992 16.7759 0.7192 C 0 0 0 0 0 0 5.0026 18.0451 1.1018 C 0 0 0 0 0 0 5.7785 18.9255 1.8840 C 0 0 0 0 0 0 7.0711 18.5549 2.3021 C 0 0 0 0 0 0 7.5921 17.2997 1.9370 C 0 0 0 0 0 0 -3.4013 6.1690 6.9801 H 0 0 0 0 0 0 -3.9440 3.8974 7.8381 H 0 0 0 0 0 0 -2.3949 2.0008 7.3844 H 0 0 0 0 0 0 -1.3298 6.5549 5.6783 H 0 0 0 0 0 0 1.8701 2.5511 4.7612 H 0 0 0 0 0 0 2.3062 5.1140 3.9004 H 0 0 0 0 0 0 2.6002 7.1649 3.2785 H 0 0 0 0 0 0 4.1791 8.7239 3.7250 H 0 0 0 0 0 0 5.8318 10.0673 2.4663 H 0 0 0 0 0 0 5.0826 11.7385 0.8043 H 0 0 0 0 0 0 0.9677 10.7312 1.6487 H 0 0 0 0 0 0 3.9620 13.6502 0.7168 H 0 0 0 0 0 0 3.3637 16.5047 -1.2265 H 0 0 0 0 0 0 5.9972 13.7460 -0.5926 H 0 0 0 0 0 0 4.0111 18.3416 0.7936 H 0 0 0 0 0 0 5.3788 19.8900 2.1666 H 0 0 0 0 0 0 7.6607 19.2345 2.9022 H 0 0 0 0 0 0 8.5833 17.0146 2.2551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 35 53 1 0 0 0 36 54 1 0 0 0 M END > ZINC03980826 > 43.0165 > 8.95011e-05 > 1 > ZINC03980826-1862 $$$$ ZINC03980827 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 5.7771 18.9177 1.9056 C 0 0 0 0 0 0 7.0692 18.5457 2.3239 C 0 0 0 0 0 0 7.5909 17.2919 1.9546 C 0 0 0 0 0 0 6.8129 16.4233 1.1699 C 0 0 0 0 0 0 5.4999 16.7728 0.7315 C 0 0 0 0 0 0 5.0024 18.0403 1.1187 C 0 0 0 0 0 0 5.0049 15.6611 -0.0306 C 0 0 0 0 0 0 5.9825 14.6998 -0.0762 C 0 0 0 0 0 0 7.0628 15.1600 0.6621 N 0 0 0 0 0 0 7.9253 14.6471 0.7764 H 0 0 0 0 0 0 3.6902 15.6072 -0.6933 C 0 0 0 0 0 0 2.9001 14.5894 -0.6997 N 0 0 0 0 0 0 3.1909 13.5229 0.0872 N 0 0 0 0 0 0 2.4838 12.3847 0.1245 C 0 0 0 0 0 0 1.4847 12.1716 -0.5605 O 0 0 0 0 0 0 2.9645 11.3733 1.1257 C 0 0 0 0 0 0 4.3454 11.1672 1.3522 C 0 0 0 0 0 0 4.7766 10.2081 2.2888 C 0 0 0 0 0 0 3.8334 9.4373 2.9956 C 0 0 0 0 0 0 2.4501 9.6119 2.7602 C 0 0 0 0 0 0 2.0268 10.5864 1.8300 C 0 0 0 0 0 0 1.4297 8.8078 3.5128 C 0 0 0 0 0 0 0.3728 9.3144 3.8861 O 0 0 0 0 0 0 1.7435 7.5146 3.6802 N 0 0 0 0 0 0 0.9671 6.6233 4.3406 N 0 0 0 0 0 0 1.3703 5.4056 4.3870 C 0 0 0 0 0 0 0.6068 4.3619 5.0796 C 0 0 0 0 0 0 0.9934 3.0501 5.1619 C 0 0 0 0 0 0 0.0295 2.3672 5.8885 N 0 0 0 0 0 0 0.0752 1.3798 6.0924 H 0 0 0 0 0 0 -0.9880 3.2175 6.2839 C 0 0 0 0 0 0 -0.6463 4.5087 5.7778 C 0 0 0 0 0 0 -1.5487 5.5654 6.0549 C 0 0 0 0 0 0 -2.7278 5.3476 6.7973 C 0 0 0 0 0 0 -3.0354 4.0628 7.2829 C 0 0 0 0 0 0 -2.1611 2.9910 7.0251 C 0 0 0 0 0 0 5.3768 19.8809 2.1915 H 0 0 0 0 0 0 7.6578 19.2229 2.9276 H 0 0 0 0 0 0 8.5816 17.0057 2.2732 H 0 0 0 0 0 0 4.0114 18.3379 0.8103 H 0 0 0 0 0 0 5.9985 13.7462 -0.5879 H 0 0 0 0 0 0 3.3653 16.5066 -1.2175 H 0 0 0 0 0 0 3.9639 13.6498 0.7222 H 0 0 0 0 0 0 5.0832 11.7369 0.8072 H 0 0 0 0 0 0 5.8326 10.0643 2.4677 H 0 0 0 0 0 0 4.1799 8.7217 3.7273 H 0 0 0 0 0 0 0.9682 10.7328 1.6551 H 0 0 0 0 0 0 2.5992 7.1643 3.2820 H 0 0 0 0 0 0 2.3045 5.1139 3.9048 H 0 0 0 0 0 0 1.8674 2.5513 4.7662 H 0 0 0 0 0 0 -1.3279 6.5578 5.6875 H 0 0 0 0 0 0 -3.3980 6.1737 6.9920 H 0 0 0 0 0 0 -3.9414 3.9025 7.8509 H 0 0 0 0 0 0 -2.3944 2.0047 7.3951 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 35 53 1 0 0 0 36 54 1 0 0 0 M END > ZINC03980827 > 43.0238 > 7.00791e-05 > 1 > ZINC03980827-1863 $$$$ ZINC03982615 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0431 -5.5981 0.2813 C 0 0 0 0 0 0 -1.2663 -6.1131 0.2325 C 0 0 0 0 0 0 -2.3653 -5.2695 0.4888 C 0 0 0 0 0 0 -2.1616 -3.9006 0.7815 C 0 0 0 0 0 0 -0.8436 -3.3994 0.8549 C 0 0 0 0 0 0 0.2549 -4.2425 0.5969 C 0 0 0 0 0 0 -3.3232 -2.9880 1.0677 C 0 0 0 0 0 0 -3.2805 -2.2787 2.0734 O 0 0 0 0 0 0 -4.3847 -3.0207 0.2158 N 0 0 0 0 0 0 -5.7514 -2.6102 0.5992 C 0 0 0 0 0 0 -6.1349 -2.7482 2.0690 C 0 0 0 0 0 0 -6.2672 -4.0277 2.6477 C 0 0 0 0 0 0 -6.5655 -4.1585 4.0176 C 0 0 0 0 0 0 -6.7318 -3.0087 4.8183 C 0 0 0 0 0 0 -6.6192 -1.7289 4.2350 C 0 0 0 0 0 0 -6.3242 -1.5996 2.8650 C 0 0 0 0 0 0 -7.0231 -3.1383 6.2972 C 0 0 0 0 0 0 -8.3696 -2.6431 6.6117 N 0 0 0 0 0 0 -8.9332 -2.5240 7.8215 C 0 0 0 0 0 0 -10.1772 -2.0570 7.9203 N 0 0 0 0 0 0 -4.2692 -3.2916 -1.2342 C 0 0 0 0 0 0 -3.0286 -2.7424 -1.9311 C 0 0 0 0 0 0 -2.1915 -3.5991 -2.6787 C 0 0 0 0 0 0 -1.0404 -3.0896 -3.3111 C 0 0 0 0 0 0 -0.7245 -1.7210 -3.2056 C 0 0 0 0 0 0 -1.5603 -0.8614 -2.4693 C 0 0 0 0 0 0 -2.7104 -1.3694 -1.8368 C 0 0 0 0 0 0 -1.2599 0.4539 -2.3669 F 0 0 0 0 0 0 0.8870 -6.2439 0.0845 H 0 0 0 0 0 0 -1.4249 -7.1568 0.0019 H 0 0 0 0 0 0 -3.3643 -5.6787 0.4608 H 0 0 0 0 0 0 -0.6762 -2.3594 1.0991 H 0 0 0 0 0 0 1.2600 -3.8481 0.6425 H 0 0 0 0 0 0 -5.8840 -1.5717 0.2921 H 0 0 0 0 0 0 -6.4798 -3.1894 0.0298 H 0 0 0 0 0 0 -6.1177 -4.9125 2.0448 H 0 0 0 0 0 0 -6.6452 -5.1481 4.4450 H 0 0 0 0 0 0 -6.7286 -0.8364 4.8345 H 0 0 0 0 0 0 -6.2055 -0.6151 2.4342 H 0 0 0 0 0 0 -6.9331 -4.1787 6.6130 H 0 0 0 0 0 0 -6.2802 -2.5645 6.8533 H 0 0 0 0 0 0 -8.8811 -2.3821 5.7790 H 0 0 0 0 0 0 -8.6948 -2.7758 9.8541 H 0 0 0 0 0 0 -10.7068 -1.7899 7.0998 H 0 0 0 0 0 0 -10.6484 -1.9451 8.8078 H 0 0 0 0 0 0 -5.1241 -2.8777 -1.7712 H 0 0 0 0 0 0 -4.3251 -4.3699 -1.3859 H 0 0 0 0 0 0 -2.4152 -4.6535 -2.7595 H 0 0 0 0 0 0 -0.3959 -3.7490 -3.8743 H 0 0 0 0 0 0 0.1579 -1.3265 -3.6874 H 0 0 0 0 0 0 -3.3390 -0.6956 -1.2736 H 0 0 0 0 0 0 -8.2804 -2.8611 8.9358 N 0 3 0 0 0 0 -7.3322 -3.2103 8.9072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 52 2 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 43 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03982615 > 5.93166 > 0.000114428 > 1 > ZINC03982615-1864 $$$$ ZINC03982815 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.6242 5.1104 3.1339 C 0 0 0 0 0 0 3.2115 3.8849 2.7747 C 0 0 0 0 0 0 2.4156 2.7298 2.6603 C 0 0 0 0 0 0 1.0224 2.7805 2.9049 C 0 0 0 0 0 0 0.4454 4.0210 3.2737 C 0 0 0 0 0 0 1.2427 5.1763 3.3861 C 0 0 0 0 0 0 0.1919 1.5038 2.7193 C 0 0 1 0 0 0 0.8751 0.6578 2.6947 H 0 0 0 0 0 0 -0.8691 1.2167 3.7985 C 0 0 0 0 0 0 -2.0575 1.9916 3.7938 C 0 0 0 0 0 0 -3.0931 1.7609 4.7145 C 0 0 0 0 0 0 -2.9757 0.7293 5.6555 C 0 0 0 0 0 0 -1.8207 -0.0695 5.6693 C 0 0 0 0 0 0 -0.7605 0.1620 4.7645 C 0 0 0 0 0 0 0.3149 -0.7626 4.8734 N 0 0 0 0 0 0 1.6170 -0.4880 5.0393 C 0 0 0 0 0 0 2.0920 0.6321 4.8858 O 0 0 0 0 0 0 2.4812 -1.6547 5.4155 C 0 0 0 0 0 0 2.2036 -2.9598 4.9407 C 0 0 0 0 0 0 3.0387 -4.0377 5.2958 C 0 0 0 0 0 0 4.1603 -3.8204 6.1180 C 0 0 0 0 0 0 4.4522 -2.5238 6.5806 C 0 0 0 0 0 0 3.6186 -1.4452 6.2263 C 0 0 0 0 0 0 -4.5111 2.7361 4.6631 Cl 0 0 0 0 0 0 0.4896 1.4936 0.2221 C 0 0 0 0 0 0 -0.2992 0.9998 -0.9784 C 0 0 0 0 0 0 -1.3888 0.4686 -0.7650 O 0 0 0 0 0 0 0.2188 1.1612 -2.2015 N 0 0 0 0 0 0 -0.5067 0.7612 -3.3213 N 0 0 0 0 0 0 3.2364 5.9967 3.2322 H 0 0 0 0 0 0 4.2779 3.8312 2.6021 H 0 0 0 0 0 0 2.9001 1.7973 2.4062 H 0 0 0 0 0 0 -0.6032 4.1300 3.4945 H 0 0 0 0 0 0 0.7980 6.1180 3.6788 H 0 0 0 0 0 0 -2.2137 2.7861 3.0806 H 0 0 0 0 0 0 -3.7739 0.5479 6.3621 H 0 0 0 0 0 0 -1.7570 -0.8624 6.4025 H 0 0 0 0 0 0 0.0778 -1.6972 5.1765 H 0 0 0 0 0 0 1.3601 -3.1540 4.2950 H 0 0 0 0 0 0 2.8250 -5.0346 4.9360 H 0 0 0 0 0 0 4.8014 -4.6474 6.3903 H 0 0 0 0 0 0 5.3175 -2.3561 7.2067 H 0 0 0 0 0 0 3.8545 -0.4516 6.5835 H 0 0 0 0 0 0 1.3249 0.8120 0.3899 H 0 0 0 0 0 0 0.8924 2.4916 0.0405 H 0 0 0 0 0 0 1.1158 1.6043 -2.3610 H 0 0 0 0 0 0 -0.0851 -0.0697 -3.7355 H 0 0 0 0 0 0 -1.4553 0.5176 -3.0309 H 0 0 0 0 0 0 -0.4280 1.5039 1.3821 N 0 3 0 0 0 0 -1.0420 2.2974 1.2914 H 0 0 0 0 0 0 -1.0037 0.6776 1.2642 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03982815 > 7_S_49_9_4_8 > -5.21257 > 9.75489e-05 > 1 > 7_S_49_9_4_8 > 7_S_49_9_4_8 > ZINC03982815-1865 $$$$ ZINC03982816 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.2363 -0.9382 -4.6096 C 0 0 0 0 0 0 0.9180 -1.2065 -3.8537 C 0 0 0 0 0 0 0.9164 -0.9851 -2.4638 C 0 0 0 0 0 0 -0.2380 -0.4949 -1.8078 C 0 0 0 0 0 0 -1.3967 -0.2363 -2.5813 C 0 0 0 0 0 0 -1.3931 -0.4567 -3.9721 C 0 0 0 0 0 0 -0.1727 -0.2246 -0.2989 C 0 0 2 0 0 0 0.7030 -0.7339 0.0972 H 0 0 0 0 0 0 -1.3906 -0.6764 0.5289 C 0 0 0 0 0 0 -2.5819 0.0892 0.4424 C 0 0 0 0 0 0 -3.7208 -0.2289 1.2008 C 0 0 0 0 0 0 -3.6909 -1.3144 2.0864 C 0 0 0 0 0 0 -2.5180 -2.0768 2.2105 C 0 0 0 0 0 0 -1.3703 -1.7839 1.4402 C 0 0 0 0 0 0 -0.2506 -2.6160 1.7178 N 0 0 0 0 0 0 0.4738 -3.3317 0.8452 C 0 0 0 0 0 0 0.4052 -3.1785 -0.3696 O 0 0 0 0 0 0 1.4041 -4.3404 1.4508 C 0 0 0 0 0 0 2.0350 -4.1050 2.6968 C 0 0 0 0 0 0 2.9167 -5.0613 3.2386 C 0 0 0 0 0 0 3.1825 -6.2529 2.5382 C 0 0 0 0 0 0 2.5722 -6.4869 1.2918 C 0 0 0 0 0 0 1.6908 -5.5319 0.7488 C 0 0 0 0 0 0 -5.1397 0.7348 1.0512 Cl 0 0 0 0 0 0 1.3935 1.7251 -0.5641 C 0 0 0 0 0 0 1.6924 3.0077 0.1929 C 0 0 0 0 0 0 1.0286 3.2414 1.2027 O 0 0 0 0 0 0 2.6535 3.8182 -0.2652 N 0 0 0 0 0 0 2.9130 5.0234 0.3832 N 0 0 0 0 0 0 -0.2396 -1.1177 -5.6763 H 0 0 0 0 0 0 1.8003 -1.5975 -4.3421 H 0 0 0 0 0 0 1.8113 -1.2239 -1.9063 H 0 0 0 0 0 0 -2.3166 0.1181 -2.1471 H 0 0 0 0 0 0 -2.2844 -0.2678 -4.5554 H 0 0 0 0 0 0 -2.6583 0.9478 -0.2066 H 0 0 0 0 0 0 -4.5655 -1.5579 2.6738 H 0 0 0 0 0 0 -2.5194 -2.9064 2.9049 H 0 0 0 0 0 0 -0.1735 -2.9691 2.6617 H 0 0 0 0 0 0 1.8634 -3.1929 3.2488 H 0 0 0 0 0 0 3.3958 -4.8831 4.1912 H 0 0 0 0 0 0 3.8593 -6.9866 2.9536 H 0 0 0 0 0 0 2.7817 -7.3994 0.7511 H 0 0 0 0 0 0 1.2304 -5.7195 -0.2121 H 0 0 0 0 0 0 2.2022 1.0173 -0.3760 H 0 0 0 0 0 0 1.3418 1.9094 -1.6386 H 0 0 0 0 0 0 3.1886 3.6136 -1.1007 H 0 0 0 0 0 0 2.1824 5.1892 1.0776 H 0 0 0 0 0 0 3.8045 4.9734 0.8754 H 0 0 0 0 0 0 0.1041 1.2034 -0.0611 N 0 3 0 0 0 0 0.1178 1.3952 0.9345 H 0 0 0 0 0 0 -0.6366 1.7636 -0.4516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC03982816 > 7_R_49_9_4_8 > -5.21257 > 6.54375e-05 > 1 > 7_R_49_9_4_8 > 7_R_49_9_4_8 > ZINC03982816-1866 $$$$ ZINC03982821 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.7452 -0.6480 5.4431 C 0 0 0 0 0 0 7.6271 -1.3654 5.9453 O 0 0 0 0 0 0 6.3649 -0.9153 5.6291 C 0 0 0 0 0 0 5.2805 -1.6346 6.1664 C 0 0 0 0 0 0 3.9535 -1.2483 5.8979 C 0 0 0 0 0 0 3.6854 -0.1234 5.0898 C 0 0 0 0 0 0 4.7708 0.5940 4.5334 C 0 0 0 0 0 0 6.0984 0.2050 4.8042 C 0 0 0 0 0 0 2.2634 0.2596 4.8032 C 0 0 0 0 0 0 1.3802 -0.5877 4.7304 O 0 0 0 0 0 0 2.0406 1.5698 4.6236 N 0 0 0 0 0 0 0.7872 2.2421 4.5927 C 0 0 0 0 0 0 0.6958 3.3402 5.4771 C 0 0 0 0 0 0 -0.4599 4.1362 5.5317 C 0 0 0 0 0 0 -1.5359 3.8542 4.6797 C 0 0 0 0 0 0 -1.4541 2.7793 3.7790 C 0 0 0 0 0 0 -0.3090 1.9440 3.7164 C 0 0 0 0 0 0 -0.2852 0.8204 2.6628 C 0 0 1 0 0 0 0.7440 0.4828 2.5634 H 0 0 0 0 0 0 -1.1628 -0.4038 2.9549 C 0 0 0 0 0 0 -2.4912 -0.2949 3.4359 C 0 0 0 0 0 0 -3.2738 -1.4468 3.6449 C 0 0 0 0 0 0 -2.7431 -2.7212 3.3786 C 0 0 0 0 0 0 -1.4242 -2.8448 2.9085 C 0 0 0 0 0 0 -0.6415 -1.6943 2.6976 C 0 0 0 0 0 0 -0.3739 0.4757 0.1730 C 0 0 0 0 0 0 -0.2806 1.3565 -1.0610 C 0 0 0 0 0 0 -0.1442 2.5674 -0.8876 O 0 0 0 0 0 0 -0.3492 0.7845 -2.2688 N 0 0 0 0 0 0 -0.3156 1.5757 -3.4147 N 0 0 0 0 0 0 -2.9528 4.8317 4.7123 Cl 0 0 0 0 0 0 8.7679 -0.6574 4.3527 H 0 0 0 0 0 0 8.7494 0.3837 5.7973 H 0 0 0 0 0 0 9.6624 -1.1202 5.7951 H 0 0 0 0 0 0 5.4728 -2.4948 6.7919 H 0 0 0 0 0 0 3.1390 -1.8214 6.3199 H 0 0 0 0 0 0 4.6073 1.4424 3.8861 H 0 0 0 0 0 0 6.9002 0.7784 4.3638 H 0 0 0 0 0 0 2.8470 2.1326 4.8564 H 0 0 0 0 0 0 1.5137 3.5824 6.1425 H 0 0 0 0 0 0 -0.5199 4.9659 6.2227 H 0 0 0 0 0 0 -2.3056 2.6233 3.1349 H 0 0 0 0 0 0 -2.9464 0.6522 3.6727 H 0 0 0 0 0 0 -4.2835 -1.3576 4.0228 H 0 0 0 0 0 0 -3.3423 -3.6051 3.5510 H 0 0 0 0 0 0 -1.0100 -3.8269 2.7250 H 0 0 0 0 0 0 0.3771 -1.8232 2.3589 H 0 0 0 0 0 0 -1.1786 -0.2546 0.0719 H 0 0 0 0 0 0 0.5678 -0.0644 0.2824 H 0 0 0 0 0 0 -0.4655 -0.2139 -2.3949 H 0 0 0 0 0 0 -0.3915 2.5570 -3.1414 H 0 0 0 0 0 0 0.5733 1.4556 -3.8996 H 0 0 0 0 0 0 -0.6156 1.3619 1.3322 N 0 3 0 0 0 0 -0.0605 2.1895 1.1444 H 0 0 0 0 0 0 -1.5802 1.6516 1.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03982821 > 18_R_53_17_20_19 > -4.0858 > 9.21255e-05 > 1 > 18_R_53_17_20_19 > 18_R_53_17_20_19 > ZINC03982821-1867 $$$$ ZINC03982822 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.1602 -7.4958 -2.3259 C 0 0 0 0 0 0 4.3687 -7.4995 -1.1468 O 0 0 0 0 0 0 3.4761 -6.4691 -0.9543 C 0 0 0 0 0 0 2.6906 -6.5183 0.2130 C 0 0 0 0 0 0 1.7505 -5.5086 0.4941 C 0 0 0 0 0 0 1.5713 -4.4298 -0.3971 C 0 0 0 0 0 0 2.3692 -4.3661 -1.5639 C 0 0 0 0 0 0 3.3096 -5.3785 -1.8429 C 0 0 0 0 0 0 0.5758 -3.3564 -0.0686 C 0 0 0 0 0 0 0.3387 -3.0446 1.0932 O 0 0 0 0 0 0 -0.0116 -2.7685 -1.1211 N 0 0 0 0 0 0 -1.1536 -1.9201 -1.1167 C 0 0 0 0 0 0 -2.1780 -2.3209 -2.0034 C 0 0 0 0 0 0 -3.3511 -1.5628 -2.1501 C 0 0 0 0 0 0 -3.5033 -0.3747 -1.4232 C 0 0 0 0 0 0 -2.4857 0.0502 -0.5530 C 0 0 0 0 0 0 -1.2994 -0.7055 -0.3671 C 0 0 0 0 0 0 -0.2142 -0.1377 0.5671 C 0 0 2 0 0 0 0.7082 -0.6792 0.3691 H 0 0 0 0 0 0 -0.5018 -0.2199 2.0719 C 0 0 0 0 0 0 -1.7632 0.1077 2.6281 C 0 0 0 0 0 0 -1.9656 0.0613 4.0209 C 0 0 0 0 0 0 -0.9149 -0.3129 4.8769 C 0 0 0 0 0 0 0.3395 -0.6481 4.3385 C 0 0 0 0 0 0 0.5437 -0.6006 2.9468 C 0 0 0 0 0 0 1.3062 1.8514 0.8099 C 0 0 0 0 0 0 1.7074 3.0486 -0.0353 C 0 0 0 0 0 0 1.1334 3.2061 -1.1126 O 0 0 0 0 0 0 2.6669 3.8640 0.4178 N 0 0 0 0 0 0 3.0919 4.9374 -0.3618 N 0 0 0 0 0 0 -4.9224 0.5830 -1.6057 Cl 0 0 0 0 0 0 4.5404 -7.5296 -3.2229 H 0 0 0 0 0 0 5.8104 -6.6210 -2.3670 H 0 0 0 0 0 0 5.7978 -8.3799 -2.3334 H 0 0 0 0 0 0 2.8144 -7.3428 0.9009 H 0 0 0 0 0 0 1.1634 -5.5687 1.4005 H 0 0 0 0 0 0 2.2833 -3.5417 -2.2558 H 0 0 0 0 0 0 3.8984 -5.2967 -2.7440 H 0 0 0 0 0 0 0.1944 -3.2410 -1.9903 H 0 0 0 0 0 0 -2.0839 -3.2317 -2.5797 H 0 0 0 0 0 0 -4.1318 -1.8890 -2.8235 H 0 0 0 0 0 0 -2.6509 0.9825 -0.0354 H 0 0 0 0 0 0 -2.6095 0.3855 2.0223 H 0 0 0 0 0 0 -2.9341 0.3016 4.4385 H 0 0 0 0 0 0 -1.0761 -0.3592 5.9454 H 0 0 0 0 0 0 1.1405 -0.9570 4.9965 H 0 0 0 0 0 0 1.5121 -0.8877 2.5613 H 0 0 0 0 0 0 1.1069 2.1537 1.8395 H 0 0 0 0 0 0 2.1334 1.1399 0.8157 H 0 0 0 0 0 0 3.1413 3.7122 1.2999 H 0 0 0 0 0 0 2.6993 4.8407 -1.2998 H 0 0 0 0 0 0 2.7503 5.8145 0.0301 H 0 0 0 0 0 0 0.0993 1.2544 0.1973 N 0 3 0 0 0 0 -0.6865 1.8483 0.4091 H 0 0 0 0 0 0 0.2511 1.3241 -0.8023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC03982822 > 18_S_53_17_20_19 > -4.06329 > 8.94313e-05 > 1 > 18_S_53_17_20_19 > 18_S_53_17_20_19 > ZINC03982822-1868 $$$$ ZINC03982947 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.5633 1.8865 3.0321 C 0 0 0 0 0 0 -1.6444 0.8575 3.3132 C 0 0 0 0 0 0 -0.5564 0.6260 2.4484 C 0 0 0 0 0 0 -0.3874 1.4081 1.2857 C 0 0 0 0 0 0 -1.3107 2.4414 1.0141 C 0 0 0 0 0 0 -2.3967 2.6785 1.8801 C 0 0 0 0 0 0 0.7575 1.2123 0.3893 C 0 0 0 0 0 0 1.6148 2.2192 0.0200 C 0 0 0 0 0 0 2.8641 1.6793 -1.0629 S 0 0 0 0 0 0 2.2304 0.0605 -1.0424 C 0 0 0 0 0 0 1.1247 -0.0362 -0.2322 C 0 0 0 0 0 0 0.4900 -1.3904 -0.1576 C 0 0 0 0 0 0 -0.5378 -1.6217 0.4819 O 0 0 0 0 0 0 1.1113 -2.3542 -0.8841 N 0 0 0 0 0 0 2.2453 -2.0869 -1.6867 C 0 0 0 0 0 0 2.8300 -0.9281 -1.7902 N 0 0 0 0 0 0 0.6428 -3.7472 -0.8285 C 0 0 0 0 0 0 -0.2248 -4.0489 -2.0448 C 0 0 0 0 0 0 0.2851 -4.5261 -3.0550 O 0 0 0 0 0 0 -1.5170 -3.7159 -1.9300 N 0 0 0 0 0 0 -2.4463 -3.8490 -2.9119 N 0 0 0 0 0 0 -3.5975 -3.2850 -2.7649 C 0 0 0 0 0 0 -3.9633 -2.3762 -1.6584 C 0 0 0 0 0 0 -3.1647 -1.2372 -1.4088 C 0 0 0 0 0 0 -3.4529 -0.3784 -0.3342 C 0 0 0 0 0 0 -4.5597 -0.6369 0.4923 C 0 0 0 0 0 0 -5.3899 -1.7432 0.2260 C 0 0 0 0 0 0 -5.0974 -2.6181 -0.8415 C 0 0 0 0 0 0 -5.9119 -3.7015 -1.0362 O 0 0 0 0 0 0 -4.8191 0.1773 1.5539 O 0 0 0 0 0 0 -3.3895 2.0714 3.7050 H 0 0 0 0 0 0 -1.7667 0.2492 4.1980 H 0 0 0 0 0 0 0.1502 -0.1576 2.6802 H 0 0 0 0 0 0 -1.1849 3.0577 0.1353 H 0 0 0 0 0 0 -3.0951 3.4750 1.6648 H 0 0 0 0 0 0 1.5906 3.2536 0.3301 H 0 0 0 0 0 0 2.6141 -2.9571 -2.2336 H 0 0 0 0 0 0 1.4894 -4.4360 -0.8232 H 0 0 0 0 0 0 0.0916 -3.9717 0.0866 H 0 0 0 0 0 0 -1.8364 -3.2708 -1.0782 H 0 0 0 0 0 0 -4.3658 -3.4900 -3.5112 H 0 0 0 0 0 0 -2.3085 -1.0257 -2.0333 H 0 0 0 0 0 0 -2.8095 0.4676 -0.1473 H 0 0 0 0 0 0 -6.2438 -1.9350 0.8594 H 0 0 0 0 0 0 -5.5982 -4.3214 -1.6771 H 0 0 0 0 0 0 -4.0898 0.7454 1.7640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03982947 > 0.189152 > 0.000160007 > 1 > ZINC03982947-1869 $$$$ ZINC03983333 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.7615 4.6177 -3.1112 C 0 0 0 0 0 0 2.3875 3.5625 -2.2220 C 0 0 0 0 0 0 2.9828 2.4203 -2.7914 C 0 0 0 0 0 0 3.5617 1.4405 -1.9640 C 0 0 0 0 0 0 3.5550 1.5888 -0.5591 C 0 0 0 0 0 0 2.9556 2.7373 0.0038 C 0 0 0 0 0 0 2.3733 3.7176 -0.8220 C 0 0 0 0 0 0 4.1754 0.5556 0.2978 C 0 0 0 0 0 0 3.3900 -0.4770 0.8901 C 0 0 0 0 0 0 4.0206 -1.4855 1.6720 C 0 0 0 0 0 0 6.1400 -0.5040 1.2723 C 0 0 0 0 0 0 5.5794 0.5484 0.5130 C 0 0 0 0 0 0 6.4397 1.5703 -0.0792 C 0 0 0 0 0 0 7.1235 2.3737 -0.5509 N 0 0 0 0 0 0 7.8741 -0.8126 1.4258 S 0 0 0 0 0 0 8.2911 -1.9358 0.0417 C 0 0 0 0 0 0 7.3133 -1.8109 -1.1287 C 0 0 0 0 0 0 6.2128 -2.3586 -1.0415 O 0 0 0 0 0 0 7.6615 -0.9842 -2.1277 N 0 0 0 0 0 0 6.8491 -0.5618 -3.2127 C 0 0 0 0 0 0 7.0342 0.7483 -3.7033 C 0 0 0 0 0 0 6.2473 1.2274 -4.7681 C 0 0 0 0 0 0 5.2804 0.3947 -5.3618 C 0 0 0 0 0 0 5.1045 -0.9207 -4.8927 C 0 0 0 0 0 0 5.8873 -1.4008 -3.8249 C 0 0 0 0 0 0 3.3649 -2.5095 2.2571 N 0 0 0 0 0 0 1.9441 -0.5128 0.6829 C 0 0 0 0 0 0 0.8010 -0.5543 0.5300 N 0 0 0 0 0 0 2.2577 4.6568 -4.0816 H 0 0 0 0 0 0 0.7064 4.3965 -3.2751 H 0 0 0 0 0 0 1.8375 5.6067 -2.6579 H 0 0 0 0 0 0 3.0001 2.2924 -3.8652 H 0 0 0 0 0 0 4.0189 0.5754 -2.4250 H 0 0 0 0 0 0 2.9371 2.8814 1.0747 H 0 0 0 0 0 0 1.9164 4.5921 -0.3790 H 0 0 0 0 0 0 9.3156 -1.7522 -0.2837 H 0 0 0 0 0 0 8.2582 -2.9634 0.4051 H 0 0 0 0 0 0 8.5521 -0.5148 -2.0406 H 0 0 0 0 0 0 7.7691 1.4074 -3.2619 H 0 0 0 0 0 0 6.3900 2.2346 -5.1339 H 0 0 0 0 0 0 4.6836 0.7606 -6.1859 H 0 0 0 0 0 0 4.3747 -1.5662 -5.3607 H 0 0 0 0 0 0 5.7441 -2.4201 -3.4959 H 0 0 0 0 0 0 3.8322 -3.2634 2.7415 H 0 0 0 0 0 0 2.3665 -2.6429 2.1366 H 0 0 0 0 0 0 5.3597 -1.4461 1.8363 N 0 3 0 0 0 0 5.8498 -2.1787 2.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 26 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 46 2 0 0 0 12 13 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 3 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03983333 > 18.4281 > 0.000111786 > 1 > ZINC03983333-1870 $$$$ ZINC03983691 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.8012 -4.1932 4.7082 C 0 0 0 0 0 0 4.5288 -4.6639 4.0180 C 0 0 0 0 0 0 4.2415 -6.0466 4.0197 C 0 0 0 0 0 0 3.0774 -6.5391 3.4031 C 0 0 0 0 0 0 2.1894 -5.6515 2.7721 C 0 0 0 0 0 0 2.4659 -4.2717 2.7632 C 0 0 0 0 0 0 3.6280 -3.7587 3.3886 C 0 0 0 0 0 0 3.8852 -2.2755 3.3429 C 0 0 0 0 0 0 4.9915 -1.8288 3.0431 O 0 0 0 0 0 0 2.8175 -1.5306 3.6752 N 0 0 0 0 0 0 2.6837 -0.1172 3.7197 C 0 0 0 0 0 0 1.3783 0.4143 3.6623 C 0 0 0 0 0 0 1.1705 1.8064 3.7105 C 0 0 0 0 0 0 2.2634 2.6924 3.8182 C 0 0 0 0 0 0 3.5699 2.1590 3.9133 C 0 0 0 0 0 0 3.7794 0.7673 3.8618 C 0 0 0 0 0 0 2.0202 4.1750 3.8667 C 0 0 0 0 0 0 0.9741 4.6307 4.3266 O 0 0 0 0 0 0 2.9798 4.9196 3.2994 N 0 0 0 0 0 0 2.9655 6.2740 3.2117 N 0 0 0 0 0 0 3.9052 6.8864 2.5722 C 0 0 0 0 0 0 4.9728 6.2583 1.7587 C 0 0 0 0 0 0 4.6644 5.2290 0.8366 C 0 0 0 0 0 0 5.6726 4.6293 0.0585 C 0 0 0 0 0 0 7.0043 5.0654 0.1834 C 0 0 0 0 0 0 7.3212 6.1044 1.0783 C 0 0 0 0 0 0 6.3146 6.7075 1.8615 C 0 0 0 0 0 0 6.6595 7.7166 2.7195 O 0 0 0 0 0 0 7.9937 4.4943 -0.5608 O 0 0 0 0 0 0 5.5902 -3.3828 5.4064 H 0 0 0 0 0 0 6.2733 -4.9984 5.2713 H 0 0 0 0 0 0 6.5213 -3.8351 3.9716 H 0 0 0 0 0 0 4.9177 -6.7424 4.4957 H 0 0 0 0 0 0 2.8705 -7.5996 3.4090 H 0 0 0 0 0 0 1.3009 -6.0306 2.2878 H 0 0 0 0 0 0 1.7825 -3.6084 2.2525 H 0 0 0 0 0 0 1.9880 -2.0658 3.8727 H 0 0 0 0 0 0 0.5214 -0.2377 3.5744 H 0 0 0 0 0 0 0.1645 2.2009 3.6626 H 0 0 0 0 0 0 4.4251 2.8067 4.0405 H 0 0 0 0 0 0 4.7912 0.3992 3.9479 H 0 0 0 0 0 0 3.7860 4.4606 2.9066 H 0 0 0 0 0 0 3.9292 7.9747 2.6409 H 0 0 0 0 0 0 3.6419 4.9025 0.7096 H 0 0 0 0 0 0 5.4104 3.8431 -0.6349 H 0 0 0 0 0 0 8.3477 6.4319 1.1546 H 0 0 0 0 0 0 7.5805 7.9299 2.7152 H 0 0 0 0 0 0 7.7048 3.7946 -1.1272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03983691 > 42.3067 > 8.37162e-05 > 1 > ZINC03983691-1871 $$$$ ZINC03986312 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.2460 2.8023 4.3631 C 0 0 0 0 0 0 3.4016 1.8276 4.9307 C 0 0 0 0 0 0 2.1740 1.5342 4.3123 C 0 0 0 0 0 0 1.7495 2.1943 3.1222 C 0 0 0 0 0 0 2.6152 3.1714 2.5793 C 0 0 0 0 0 0 3.8528 3.4736 3.1866 C 0 0 0 0 0 0 4.7201 4.4762 2.5877 C 0 0 0 0 0 0 5.4053 5.2718 2.1045 N 0 0 0 0 0 0 0.4653 1.6645 2.7444 C 0 0 0 0 0 0 0.1388 0.7264 3.6912 C 0 0 0 0 0 0 1.1620 0.6514 4.6227 N 0 0 0 0 0 0 1.1452 0.0362 5.4245 H 0 0 0 0 0 0 -0.3582 2.0578 1.5568 C 0 0 0 0 0 0 0.2280 1.5049 0.2486 C 0 0 0 0 0 0 -0.5593 1.9489 -0.9935 C 0 0 0 0 0 0 0.0654 1.4257 -2.2973 C 0 0 0 0 0 0 -0.1585 1.4289 -4.7847 C 0 0 0 0 0 0 -1.1185 1.8787 -5.8788 C 0 0 0 0 0 0 -2.1543 2.4331 -5.5161 O 0 0 0 0 0 0 -0.7591 1.6422 -7.1527 N 0 0 0 0 0 0 -1.4494 1.9569 -8.3576 C 0 0 0 0 0 0 -0.7064 1.8647 -9.5584 C 0 0 0 0 0 0 -1.3149 2.1458 -10.7958 C 0 0 0 0 0 0 -2.6682 2.5117 -10.8145 C 0 0 0 0 0 0 -3.4575 2.6097 -9.6423 C 0 0 0 0 0 0 -2.8219 2.3214 -8.4120 C 0 0 0 0 0 0 -4.7650 2.9983 -10.0795 C 0 0 0 0 0 0 -4.6895 3.1104 -11.4470 C 0 0 0 0 0 0 -3.4360 2.8220 -11.9159 O 0 0 0 0 0 0 -5.7245 3.4827 -12.4553 C 0 0 0 0 0 0 -6.9732 3.7512 -11.8498 O 0 0 0 0 0 0 5.1938 3.0354 4.8308 H 0 0 0 0 0 0 3.6986 1.3141 5.8333 H 0 0 0 0 0 0 2.3201 3.6971 1.6850 H 0 0 0 0 0 0 -0.7433 0.1057 3.7812 H 0 0 0 0 0 0 -0.4186 3.1460 1.5061 H 0 0 0 0 0 0 -1.3841 1.7080 1.6814 H 0 0 0 0 0 0 0.2570 0.4151 0.3040 H 0 0 0 0 0 0 1.2651 1.8324 0.1577 H 0 0 0 0 0 0 -1.5898 1.6003 -0.9033 H 0 0 0 0 0 0 -0.6015 3.0396 -1.0128 H 0 0 0 0 0 0 1.0969 1.7738 -2.3789 H 0 0 0 0 0 0 0.0982 0.3346 -2.2806 H 0 0 0 0 0 0 0.8304 1.8572 -4.9561 H 0 0 0 0 0 0 -0.0709 0.3414 -4.8086 H 0 0 0 0 0 0 0.1425 1.2119 -7.2970 H 0 0 0 0 0 0 0.3375 1.5837 -9.5526 H 0 0 0 0 0 0 -0.7654 2.0856 -11.7231 H 0 0 0 0 0 0 -3.4326 2.3892 -7.5263 H 0 0 0 0 0 0 -5.6441 3.1739 -9.4777 H 0 0 0 0 0 0 -5.4007 4.3639 -13.0106 H 0 0 0 0 0 0 -5.8451 2.6750 -13.1783 H 0 0 0 0 0 0 -7.5899 3.9810 -12.5276 H 0 0 0 0 0 0 -0.6943 1.8748 -3.4812 N 0 3 0 0 0 0 -0.7531 2.8839 -3.5190 H 0 0 0 0 0 0 -1.6535 1.5508 -3.4502 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03986312 > -5.26349 > 8.0581e-05 > 1 > ZINC03986312-1872 $$$$ ZINC03986314 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.0692 -1.9972 -3.1731 C 0 0 0 0 0 0 -0.3464 -0.3257 -2.5034 C 0 0 0 0 0 0 -0.9951 0.2863 -1.2476 C 0 0 0 0 0 0 0.0501 0.8125 -0.2524 C 0 0 0 0 0 0 -0.5812 1.4896 0.9737 C 0 0 0 0 0 0 0.4577 2.0433 1.8996 C 0 0 0 0 0 0 0.8149 1.5360 3.1236 C 0 0 0 0 0 0 1.8133 2.3288 3.6661 N 0 0 0 0 0 0 2.2324 2.1610 4.5703 H 0 0 0 0 0 0 2.1293 3.3685 2.8181 C 0 0 0 0 0 0 1.2746 3.2100 1.6881 C 0 0 0 0 0 0 1.3907 4.1624 0.6494 C 0 0 0 0 0 0 2.3214 5.2207 0.7255 C 0 0 0 0 0 0 3.1545 5.3500 1.8563 C 0 0 0 0 0 0 3.0577 4.4197 2.9099 C 0 0 0 0 0 0 2.4198 6.1723 -0.3705 C 0 0 0 0 0 0 2.4954 6.9235 -1.2456 N 0 0 0 0 0 0 -0.8285 -0.7268 -4.9080 C 0 0 0 0 0 0 -1.1906 0.6202 -5.5256 C 0 0 0 0 0 0 -1.9563 1.3355 -4.8801 O 0 0 0 0 0 0 -0.6459 0.9262 -6.7164 N 0 0 0 0 0 0 -0.7979 2.1065 -7.4974 C 0 0 0 0 0 0 0.1401 2.3069 -8.5378 C 0 0 0 0 0 0 0.0541 3.4423 -9.3649 C 0 0 0 0 0 0 -0.9797 4.3628 -9.1419 C 0 0 0 0 0 0 -1.9489 4.2027 -8.1213 C 0 0 0 0 0 0 -1.8402 3.0530 -7.3046 C 0 0 0 0 0 0 -2.8208 5.3343 -8.2254 C 0 0 0 0 0 0 -2.3394 6.0890 -9.2681 C 0 0 0 0 0 0 -1.2301 5.5248 -9.8389 O 0 0 0 0 0 0 -2.8235 7.3758 -9.8477 C 0 0 0 0 0 0 -3.9925 7.8355 -9.1997 O 0 0 0 0 0 0 -2.5516 -1.9274 -2.1979 H 0 0 0 0 0 0 -2.8551 -2.2058 -3.9009 H 0 0 0 0 0 0 -1.3891 -2.8503 -3.1543 H 0 0 0 0 0 0 0.3061 0.4333 -2.9404 H 0 0 0 0 0 0 0.2971 -1.1666 -2.2381 H 0 0 0 0 0 0 -1.6235 -0.4447 -0.7380 H 0 0 0 0 0 0 -1.6497 1.1101 -1.5393 H 0 0 0 0 0 0 0.6932 -0.0039 0.0810 H 0 0 0 0 0 0 0.7025 1.5283 -0.7554 H 0 0 0 0 0 0 -1.2424 2.2957 0.6520 H 0 0 0 0 0 0 -1.2149 0.7785 1.5055 H 0 0 0 0 0 0 0.4360 0.6739 3.6569 H 0 0 0 0 0 0 0.7522 4.0777 -0.2160 H 0 0 0 0 0 0 3.8665 6.1629 1.9163 H 0 0 0 0 0 0 3.6922 4.5181 3.7783 H 0 0 0 0 0 0 0.2489 -0.8987 -4.9395 H 0 0 0 0 0 0 -1.2979 -1.5015 -5.5169 H 0 0 0 0 0 0 -0.0054 0.2524 -7.1094 H 0 0 0 0 0 0 0.9405 1.6023 -8.7156 H 0 0 0 0 0 0 0.7620 3.6174 -10.1609 H 0 0 0 0 0 0 -2.5877 2.9333 -6.5372 H 0 0 0 0 0 0 -3.6835 5.5689 -7.6200 H 0 0 0 0 0 0 -2.0459 8.1359 -9.7621 H 0 0 0 0 0 0 -3.0315 7.2488 -10.9108 H 0 0 0 0 0 0 -4.2523 8.6520 -9.5978 H 0 0 0 0 0 0 -1.3498 -0.7468 -3.5171 N 0 3 1 0 0 0 -2.0277 0.0145 -3.5696 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 58 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03986314 > 58_S_18_2_1_59 > 8.83138 > 6.08045e-05 > 1 > 58_S_18_2_1_59 > 58_S_18_2_1_59 > ZINC03986314-1873 $$$$ ZINC03986315 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.9854 -2.0652 -3.1900 C 0 0 0 0 0 0 -0.3045 -0.3525 -2.5209 C 0 0 0 0 0 0 -0.9608 0.2525 -1.2658 C 0 0 0 0 0 0 0.0781 0.7956 -0.2731 C 0 0 0 0 0 0 -0.5603 1.4819 0.9443 C 0 0 0 0 0 0 0.4726 2.0558 1.8648 C 0 0 0 0 0 0 0.8161 1.5800 3.1052 C 0 0 0 0 0 0 1.8131 2.3827 3.6356 N 0 0 0 0 0 0 2.2229 2.2372 4.5480 H 0 0 0 0 0 0 2.1420 3.3978 2.7632 C 0 0 0 0 0 0 1.2966 3.2131 1.6301 C 0 0 0 0 0 0 1.4266 4.1370 0.5676 C 0 0 0 0 0 0 2.3626 5.1918 0.6232 C 0 0 0 0 0 0 3.1862 5.3475 1.7576 C 0 0 0 0 0 0 3.0748 4.4466 2.8351 C 0 0 0 0 0 0 2.4769 6.1113 -0.4983 C 0 0 0 0 0 0 2.5651 6.8366 -1.3939 N 0 0 0 0 0 0 -0.7958 -0.7461 -4.9254 C 0 0 0 0 0 0 -1.1968 0.5979 -5.5258 C 0 0 0 0 0 0 -1.9810 1.2836 -4.8703 O 0 0 0 0 0 0 -0.6629 0.9366 -6.7127 N 0 0 0 0 0 0 -0.8555 2.1242 -7.4736 C 0 0 0 0 0 0 0.0985 2.4006 -8.4815 C 0 0 0 0 0 0 -0.0290 3.5485 -9.2862 C 0 0 0 0 0 0 -1.1201 4.4032 -9.0740 C 0 0 0 0 0 0 -2.1063 4.1644 -8.0882 C 0 0 0 0 0 0 -1.9558 3.0047 -7.2932 C 0 0 0 0 0 0 -3.0375 5.2453 -8.1953 C 0 0 0 0 0 0 -2.5815 6.0592 -9.2046 C 0 0 0 0 0 0 -1.4179 5.5646 -9.7516 O 0 0 0 0 0 0 -3.1421 7.3118 -9.7423 C 0 0 0 0 0 0 -4.1805 7.7937 -9.3068 O 0 0 0 0 0 0 -2.4545 7.8803 -10.7204 N 0 0 0 0 0 0 -2.4562 -2.0175 -2.2078 H 0 0 0 0 0 0 -2.7748 -2.2875 -3.9099 H 0 0 0 0 0 0 -1.2827 -2.8999 -3.1884 H 0 0 0 0 0 0 0.3343 0.4162 -2.9611 H 0 0 0 0 0 0 0.3537 -1.1818 -2.2549 H 0 0 0 0 0 0 -1.5791 -0.4858 -0.7543 H 0 0 0 0 0 0 -1.6267 1.0666 -1.5592 H 0 0 0 0 0 0 0.7260 -0.0129 0.0701 H 0 0 0 0 0 0 0.7270 1.5102 -0.7822 H 0 0 0 0 0 0 -1.2278 2.2786 0.6124 H 0 0 0 0 0 0 -1.1888 0.7717 1.4836 H 0 0 0 0 0 0 0.4283 0.7341 3.6579 H 0 0 0 0 0 0 0.7948 4.0327 -0.3006 H 0 0 0 0 0 0 3.9021 6.1579 1.8020 H 0 0 0 0 0 0 3.7020 4.5652 3.7063 H 0 0 0 0 0 0 0.2850 -0.8918 -4.9683 H 0 0 0 0 0 0 -1.2523 -1.5257 -5.5377 H 0 0 0 0 0 0 0.0015 0.2914 -7.1141 H 0 0 0 0 0 0 0.9425 1.7462 -8.6495 H 0 0 0 0 0 0 0.6919 3.7795 -10.0559 H 0 0 0 0 0 0 -2.7167 2.8229 -6.5510 H 0 0 0 0 0 0 -3.9294 5.4144 -7.6104 H 0 0 0 0 0 0 -1.6083 7.4253 -11.0242 H 0 0 0 0 0 0 -2.7918 8.7386 -11.1218 H 0 0 0 0 0 0 -1.3040 -0.7927 -3.5302 N 0 3 1 0 0 0 -2.0034 -0.0504 -3.5699 H 0 0 0 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 58 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 58 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03986315 > 58_S_18_2_1_59 > -19.08 > 9.0744e-05 > 1 > 58_S_18_2_1_59 > 58_S_18_2_1_59 > ZINC03986315-1874 $$$$ ZINC03986329 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.6577 -2.9559 -1.3542 C 0 0 0 0 0 0 2.3170 -2.9755 0.0121 C 0 0 0 0 0 0 1.5844 -1.9110 0.5729 C 0 0 0 0 0 0 1.1958 -0.8171 -0.2279 C 0 0 0 0 0 0 1.5303 -0.8061 -1.5994 C 0 0 0 0 0 0 2.2618 -1.8712 -2.1602 C 0 0 0 0 0 0 0.4855 0.1848 0.3193 N 0 0 0 0 0 0 0.6039 1.5180 0.3692 C 0 0 0 0 0 0 1.6215 2.2156 -0.2853 C 0 0 0 0 0 0 1.6225 3.6108 -0.1368 C 0 0 0 0 0 0 0.6817 4.2247 0.5992 N 0 0 0 0 0 0 -0.2296 3.4583 1.1792 C 0 0 0 0 0 0 -0.3175 2.1348 1.1079 N 0 0 0 0 0 0 2.6365 4.4821 -0.7671 C 0 0 0 0 0 0 2.7262 5.9015 -0.6387 C 0 0 0 0 0 0 3.7988 6.3192 -1.3793 C 0 0 0 0 0 0 4.3687 5.1867 -1.9379 N 0 0 0 0 0 0 5.2109 5.1890 -2.4967 H 0 0 0 0 0 0 3.6613 4.0569 -1.5706 C 0 0 0 0 0 0 4.3647 7.6645 -1.6073 C 0 0 0 0 0 0 4.0979 8.5997 -0.8584 O 0 0 0 0 0 0 5.1238 7.8002 -2.6980 N 0 0 0 0 0 0 6.0009 8.9110 -3.0307 C 0 0 2 0 0 0 5.3696 9.7852 -3.2015 H 0 0 0 0 0 0 6.7209 8.5631 -4.3517 C 0 0 0 0 0 0 6.9830 7.1648 -4.4499 O 0 0 0 0 0 0 6.9840 9.2644 -1.9155 C 0 0 0 0 0 0 7.8247 8.2725 -1.3625 C 0 0 0 0 0 0 8.7311 8.5994 -0.3350 C 0 0 0 0 0 0 8.8027 9.9197 0.1471 C 0 0 0 0 0 0 7.9673 10.9127 -0.3984 C 0 0 0 0 0 0 7.0608 10.5871 -1.4268 C 0 0 0 0 0 0 9.9153 10.3210 1.4023 Cl 0 0 0 0 0 0 3.2178 -3.7741 -1.7841 H 0 0 0 0 0 0 2.6166 -3.8079 0.6320 H 0 0 0 0 0 0 1.3324 -1.9389 1.6232 H 0 0 0 0 0 0 1.2199 0.0149 -2.2297 H 0 0 0 0 0 0 2.5139 -1.8572 -3.2103 H 0 0 0 0 0 0 -0.2000 -0.1116 0.9961 H 0 0 0 0 0 0 2.3757 1.7080 -0.8621 H 0 0 0 0 0 0 -0.9783 3.9614 1.7728 H 0 0 0 0 0 0 2.0722 6.5431 -0.0652 H 0 0 0 0 0 0 3.9492 3.0696 -1.9004 H 0 0 0 0 0 0 5.2626 7.0041 -3.2999 H 0 0 0 0 0 0 6.0792 8.8300 -5.1930 H 0 0 0 0 0 0 7.6377 9.1450 -4.4636 H 0 0 0 0 0 0 7.5516 7.0207 -5.1942 H 0 0 0 0 0 0 7.7727 7.2568 -1.7269 H 0 0 0 0 0 0 9.3701 7.8380 0.0873 H 0 0 0 0 0 0 8.0188 11.9235 -0.0214 H 0 0 0 0 0 0 6.4160 11.3563 -1.8262 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03986329 > 23_S_22_25_27_24 > -126.24 > 5.82671e-05 > 1 > 23_S_22_25_27_24 > 23_S_22_25_27_24 > ZINC03986329-1875 $$$$ ZINC03986333 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.6556 5.9896 -0.6039 C 0 0 0 0 0 0 -6.6368 5.1495 0.2260 C 0 0 0 0 0 0 -6.0376 3.8079 0.6861 C 0 0 1 0 0 0 -5.1173 4.0188 1.2318 H 0 0 0 0 0 0 -6.9702 3.0367 1.6339 C 0 0 0 0 0 0 -8.0978 2.5904 0.8997 O 0 0 0 0 0 0 -5.7496 2.9516 -0.4497 N 0 0 0 0 0 0 -4.6524 2.2040 -0.5950 C 0 0 0 0 0 0 -3.3801 2.6853 -0.2795 C 0 0 0 0 0 0 -2.3094 1.7987 -0.4717 C 0 0 0 0 0 0 -2.5211 0.5512 -0.9221 N 0 0 0 0 0 0 -3.7721 0.2091 -1.1928 C 0 0 0 0 0 0 -4.8519 0.9674 -1.0478 N 0 0 0 0 0 0 -0.9053 2.1669 -0.1928 C 0 0 0 0 0 0 0.2358 1.3241 -0.3562 C 0 0 0 0 0 0 1.3402 2.0432 0.0133 C 0 0 0 0 0 0 0.8972 3.3037 0.3789 N 0 0 0 0 0 0 1.5053 4.0662 0.6448 H 0 0 0 0 0 0 -0.4777 3.3875 0.2589 C 0 0 0 0 0 0 2.7737 1.6883 0.0413 C 0 0 0 0 0 0 3.2056 0.7414 -0.6095 O 0 0 0 0 0 0 3.5393 2.4190 0.8561 N 0 0 0 0 0 0 4.9920 2.4655 0.8921 C 0 0 2 0 0 0 5.3438 1.4818 1.2090 H 0 0 0 0 0 0 5.4043 3.4998 1.9620 C 0 0 0 0 0 0 4.4833 4.5869 2.0156 O 0 0 0 0 0 0 5.6189 2.7632 -0.4679 C 0 0 0 0 0 0 6.5909 1.8955 -1.0120 C 0 0 0 0 0 0 7.1650 2.1717 -2.2687 C 0 0 0 0 0 0 6.7718 3.3176 -2.9872 C 0 0 0 0 0 0 5.8029 4.1860 -2.4505 C 0 0 0 0 0 0 5.2287 3.9093 -1.1958 C 0 0 0 0 0 0 5.3224 5.5923 -3.3255 Cl 0 0 0 0 0 0 -6.1036 6.9412 -0.8896 H 0 0 0 0 0 0 -4.7450 6.2020 -0.0441 H 0 0 0 0 0 0 -5.3710 5.4713 -1.5203 H 0 0 0 0 0 0 -7.5467 4.9746 -0.3504 H 0 0 0 0 0 0 -6.9406 5.7273 1.0995 H 0 0 0 0 0 0 -6.4540 2.1737 2.0586 H 0 0 0 0 0 0 -7.2880 3.6638 2.4685 H 0 0 0 0 0 0 -8.6370 2.0552 1.4625 H 0 0 0 0 0 0 -6.5863 2.4307 -0.6861 H 0 0 0 0 0 0 -3.2269 3.6939 0.0645 H 0 0 0 0 0 0 -3.9311 -0.7950 -1.5569 H 0 0 0 0 0 0 0.2416 0.3019 -0.7072 H 0 0 0 0 0 0 -1.0173 4.2939 0.4904 H 0 0 0 0 0 0 3.1135 3.1487 1.4057 H 0 0 0 0 0 0 5.3995 3.0247 2.9444 H 0 0 0 0 0 0 6.4230 3.8538 1.7929 H 0 0 0 0 0 0 4.8555 5.2664 2.5612 H 0 0 0 0 0 0 6.8898 1.0053 -0.4769 H 0 0 0 0 0 0 7.9015 1.5004 -2.6859 H 0 0 0 0 0 0 7.2080 3.5294 -3.9523 H 0 0 0 0 0 0 4.4851 4.5800 -0.7915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC03986333 > 3_S_7_5_2_4 > 23_S_22_25_27_24 > -142.7 > 5.40719e-05 > 1 > 3_S_7_5_2_4 > 23_S_22_25_27_24 > 3_S_7_5_2_4 > 23_S_22_25_27_24 > ZINC03986333-1876 $$$$ ZINC03986594 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.1447 1.0388 0.5904 C 0 0 0 0 0 0 0.4321 -0.2918 0.2331 C 0 0 0 0 0 0 1.7488 -0.6207 -0.1161 C 0 0 0 0 0 0 2.8025 0.3256 -0.1285 C 0 0 0 0 0 0 3.9719 -0.3917 -0.5338 C 0 0 0 0 0 0 3.5800 -1.6919 -0.7450 C 0 0 0 0 0 0 2.2354 -1.8532 -0.4953 O 0 0 0 0 0 0 4.3716 -2.8558 -1.1792 C 0 0 0 0 0 0 5.5556 -2.7461 -1.4744 O 0 0 0 0 0 0 3.7291 -4.0120 -1.2276 N 0 0 0 0 0 0 2.5003 1.6636 0.2254 C 0 0 0 0 0 0 1.1696 2.0100 0.5870 C 0 0 0 0 0 0 3.5525 2.5543 0.1935 O 0 0 0 0 0 0 3.2760 3.9363 0.3547 C 0 0 0 0 0 0 4.6194 4.6456 0.1436 C 0 0 0 0 0 0 6.6410 4.6694 -1.3088 C 0 0 0 0 0 0 7.2660 4.0788 -2.5824 C 0 0 0 0 0 0 8.7035 4.5709 -2.8068 C 0 0 0 0 0 0 9.3610 3.9482 -4.0480 C 0 0 0 0 0 0 10.7790 4.4015 -4.2126 C 0 0 0 0 0 0 11.2484 5.2951 -5.1421 C 0 0 0 0 0 0 12.6138 5.4528 -4.9664 N 0 0 0 0 0 0 13.1864 6.0553 -5.5411 H 0 0 0 0 0 0 13.0683 4.6697 -3.9271 C 0 0 0 0 0 0 11.9175 3.9873 -3.4346 C 0 0 0 0 0 0 12.1053 3.1001 -2.3499 C 0 0 0 0 0 0 13.3789 2.9055 -1.7736 C 0 0 0 0 0 0 14.4985 3.5964 -2.2823 C 0 0 0 0 0 0 14.3434 4.4830 -3.3663 C 0 0 0 0 0 0 13.5280 1.9936 -0.6500 C 0 0 0 0 0 0 13.6395 1.2698 0.2442 N 0 0 0 0 0 0 -0.8643 1.3126 0.8713 H 0 0 0 0 0 0 -0.3370 -1.0510 0.2300 H 0 0 0 0 0 0 4.9759 -0.0195 -0.6492 H 0 0 0 0 0 0 2.7551 -4.0230 -0.9674 H 0 0 0 0 0 0 4.2259 -4.8398 -1.5116 H 0 0 0 0 0 0 0.8933 3.0123 0.8796 H 0 0 0 0 0 0 2.5451 4.2714 -0.3837 H 0 0 0 0 0 0 2.8838 4.1485 1.3510 H 0 0 0 0 0 0 4.4798 5.7275 0.1152 H 0 0 0 0 0 0 5.2709 4.4281 0.9922 H 0 0 0 0 0 0 6.6266 5.7593 -1.3710 H 0 0 0 0 0 0 7.2553 4.4088 -0.4444 H 0 0 0 0 0 0 7.2723 2.9888 -2.5210 H 0 0 0 0 0 0 6.6621 4.3377 -3.4539 H 0 0 0 0 0 0 8.7152 5.6580 -2.9037 H 0 0 0 0 0 0 9.3084 4.3372 -1.9290 H 0 0 0 0 0 0 9.3376 2.8600 -3.9731 H 0 0 0 0 0 0 8.7832 4.1981 -4.9390 H 0 0 0 0 0 0 10.7206 5.8315 -5.9199 H 0 0 0 0 0 0 11.2569 2.5606 -1.9587 H 0 0 0 0 0 0 15.4757 3.4456 -1.8424 H 0 0 0 0 0 0 15.1993 5.0112 -3.7597 H 0 0 0 0 0 0 5.2655 4.1694 -1.1018 N 0 3 0 0 0 0 4.6935 4.4191 -1.8966 H 0 0 0 0 0 0 5.2858 3.1573 -1.0431 H 0 0 0 0 0 0 1 12 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 3 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 M CHG 1 54 1 M END > ZINC03986594 > 2.6537 > 8.82199e-05 > 1 > ZINC03986594-1877 $$$$ ZINC03986891 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -9.4873 -0.2947 4.2893 C 0 0 0 0 0 0 -8.1855 -0.9273 4.7941 C 0 0 0 0 0 0 -7.0262 -0.7569 3.8021 C 0 0 0 0 0 0 -5.7222 -1.3910 4.3078 C 0 0 0 0 0 0 -4.5629 -1.2221 3.3157 C 0 0 0 0 0 0 -3.2586 -1.8585 3.8219 C 0 0 0 0 0 0 -2.1702 -1.6566 2.8742 N 0 0 0 0 0 0 -1.8918 -2.4470 1.8288 C 0 0 0 0 0 0 -2.5591 -3.4494 1.5797 O 0 0 0 0 0 0 -0.7589 -2.0045 0.9799 C 0 0 0 0 0 0 -0.6806 -2.1326 -0.4409 C 0 0 0 0 0 0 0.5353 -1.5950 -0.9321 C 0 0 0 0 0 0 0.9094 -1.5428 -2.2422 N 0 0 0 0 0 0 -0.0033 -2.0825 -3.0858 C 0 0 0 0 0 0 0.2723 -2.1023 -4.4691 C 0 0 0 0 0 0 -0.6426 -2.6465 -5.3888 C 0 0 0 0 0 0 -1.8573 -3.1822 -4.9293 C 0 0 0 0 0 0 -2.1488 -3.1701 -3.5531 C 0 0 0 0 0 0 -1.2435 -2.6294 -2.6166 C 0 0 0 0 0 0 -1.5764 -2.6409 -1.3001 N 0 0 0 0 0 0 1.2100 -1.1167 0.1858 N 0 0 0 0 0 0 0.4356 -1.4077 1.3170 C 0 0 0 0 0 0 0.8734 -1.0972 2.6087 N 0 0 0 0 0 0 2.4376 -0.4717 0.3070 N 0 0 0 0 0 0 2.4960 0.7980 0.3809 C 0 0 0 0 0 0 1.3850 1.7761 0.2973 C 0 0 0 0 0 0 0.4685 1.7759 -0.7814 C 0 0 0 0 0 0 -0.5873 2.7084 -0.8323 C 0 0 0 0 0 0 -0.7247 3.6586 0.1967 C 0 0 0 0 0 0 0.1921 3.6748 1.2589 C 0 0 0 0 0 0 1.2459 2.7460 1.3135 C 0 0 0 0 0 0 0.0187 4.6151 2.2232 O 0 0 0 0 0 0 -1.7320 4.5812 0.1944 O 0 0 0 0 0 0 -9.3684 0.7767 4.1245 H 0 0 0 0 0 0 -9.8067 -0.7453 3.3490 H 0 0 0 0 0 0 -10.2921 -0.4314 5.0121 H 0 0 0 0 0 0 -8.3526 -1.9885 4.9843 H 0 0 0 0 0 0 -7.9177 -0.4813 5.7529 H 0 0 0 0 0 0 -6.8645 0.3050 3.6111 H 0 0 0 0 0 0 -7.2991 -1.2039 2.8448 H 0 0 0 0 0 0 -5.8846 -2.4535 4.4951 H 0 0 0 0 0 0 -5.4493 -0.9463 5.2657 H 0 0 0 0 0 0 -4.4018 -0.1609 3.1213 H 0 0 0 0 0 0 -4.8381 -1.6731 2.3605 H 0 0 0 0 0 0 -3.4027 -2.9252 4.0070 H 0 0 0 0 0 0 -2.9701 -1.4147 4.7751 H 0 0 0 0 0 0 -1.5649 -0.8563 2.9958 H 0 0 0 0 0 0 1.2058 -1.6936 -4.8268 H 0 0 0 0 0 0 -0.4098 -2.6538 -6.4439 H 0 0 0 0 0 0 -2.5654 -3.6043 -5.6278 H 0 0 0 0 0 0 -3.0826 -3.5849 -3.2023 H 0 0 0 0 0 0 1.8469 -0.8321 2.6892 H 0 0 0 0 0 0 0.5253 -1.5846 3.4228 H 0 0 0 0 0 0 3.4765 1.2504 0.5513 H 0 0 0 0 0 0 0.5763 1.0601 -1.5834 H 0 0 0 0 0 0 -1.2773 2.6836 -1.6627 H 0 0 0 0 0 0 1.9342 2.7735 2.1458 H 0 0 0 0 0 0 -0.7490 5.1104 1.9593 H 0 0 0 0 0 0 -2.3125 4.4958 -0.5470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03986891 > 48.5141 > 0.000105071 > 1 > ZINC03986891-1878 $$$$ ZINC03986898 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -7.2601 2.7848 1.0946 C 0 0 0 0 0 0 -6.8394 4.1180 1.2323 C 0 0 0 0 0 0 -5.4871 4.4473 1.0283 C 0 0 0 0 0 0 -4.5367 3.4628 0.6869 C 0 0 0 0 0 0 -4.9656 2.1012 0.5470 C 0 0 0 0 0 0 -6.3257 1.7897 0.7544 C 0 0 0 0 0 0 -4.1057 1.1009 0.2185 N 0 0 0 0 0 0 -2.8187 1.4419 0.0349 C 0 0 0 0 0 0 -1.7044 0.6147 -0.3173 C 0 0 0 0 0 0 -0.6533 1.5040 -0.3670 C 0 0 0 0 0 0 -1.0609 2.8177 -0.0948 N 0 0 0 0 0 0 -2.4230 2.7948 0.1806 C 0 0 0 0 0 0 -3.2478 3.8329 0.4977 N 0 0 0 0 0 0 -0.1529 3.8726 -0.1092 N 0 0 0 0 0 0 0.1996 4.4216 -1.2025 C 0 0 0 0 0 0 -0.2885 4.1606 -2.5792 C 0 0 0 0 0 0 -1.6673 4.0614 -2.8859 C 0 0 0 0 0 0 -2.0989 3.8095 -4.2040 C 0 0 0 0 0 0 -1.1478 3.6700 -5.2317 C 0 0 0 0 0 0 0.2191 3.7894 -4.9381 C 0 0 0 0 0 0 0.6531 4.0362 -3.6241 C 0 0 0 0 0 0 1.0953 3.6586 -5.9674 O 0 0 0 0 0 0 -1.5162 3.4263 -6.5244 O 0 0 0 0 0 0 0.6741 1.1819 -0.6500 N 0 0 0 0 0 0 -1.7342 -0.8580 -0.5436 C 0 0 0 0 0 0 -0.7014 -1.5150 -0.6872 O 0 0 0 0 0 0 -2.9361 -1.4386 -0.6252 N 0 0 0 0 0 0 -3.1769 -2.8353 -0.9543 C 0 0 0 0 0 0 -3.1899 -3.0258 -2.4768 C 0 0 1 0 0 0 -2.2511 -2.6821 -2.9172 H 0 0 0 0 0 0 -3.4795 -4.4542 -2.9313 C 0 0 0 0 0 0 -4.1247 -4.2729 -4.2992 C 0 0 0 0 0 0 -4.4223 -2.7730 -4.3805 C 0 0 0 0 0 0 -4.2679 -2.3027 -3.0500 O 0 0 0 0 0 0 -8.2969 2.5231 1.2502 H 0 0 0 0 0 0 -7.5500 4.8885 1.4949 H 0 0 0 0 0 0 -5.1677 5.4735 1.1366 H 0 0 0 0 0 0 -6.6558 0.7666 0.6507 H 0 0 0 0 0 0 0.9833 5.1818 -1.1496 H 0 0 0 0 0 0 -2.4066 4.1902 -2.1096 H 0 0 0 0 0 0 -3.1559 3.7319 -4.4104 H 0 0 0 0 0 0 1.7116 4.1158 -3.4230 H 0 0 0 0 0 0 0.5602 3.4876 -6.7344 H 0 0 0 0 0 0 -2.4504 3.3287 -6.6305 H 0 0 0 0 0 0 0.9555 0.2159 -0.7789 H 0 0 0 0 0 0 1.4320 1.8385 -0.5367 H 0 0 0 0 0 0 -3.7382 -0.8290 -0.5218 H 0 0 0 0 0 0 -2.4154 -3.4699 -0.4971 H 0 0 0 0 0 0 -4.1340 -3.1334 -0.5263 H 0 0 0 0 0 0 -2.5797 -5.0695 -2.9620 H 0 0 0 0 0 0 -4.1893 -4.9302 -2.2537 H 0 0 0 0 0 0 -3.4593 -4.5795 -5.1070 H 0 0 0 0 0 0 -5.0385 -4.8632 -4.3746 H 0 0 0 0 0 0 -3.6983 -2.2712 -5.0247 H 0 0 0 0 0 0 -5.4214 -2.5617 -4.7626 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03986898 > 29_R_34_28_31_30 > 47.9744 > 0.000102128 > 1 > 29_R_34_28_31_30 > 29_R_34_28_31_30 > ZINC03986898-1879 $$$$ ZINC03986902 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -9.9283 4.4733 -4.8777 C 0 0 0 0 0 0 -11.1085 4.3524 -4.1252 C 0 0 0 0 0 0 -11.0873 3.6601 -2.9007 C 0 0 0 0 0 0 -9.9001 3.0796 -2.4075 C 0 0 0 0 0 0 -8.6952 3.2030 -3.1757 C 0 0 0 0 0 0 -8.7351 3.9010 -4.4005 C 0 0 0 0 0 0 -7.5158 2.6726 -2.7610 N 0 0 0 0 0 0 -7.5245 2.0024 -1.5990 C 0 0 0 0 0 0 -6.4490 1.3526 -0.9190 C 0 0 0 0 0 0 -7.0423 0.8486 0.2178 C 0 0 0 0 0 0 -8.3987 1.1937 0.2937 N 0 0 0 0 0 0 -8.7286 1.8985 -0.8586 C 0 0 0 0 0 0 -9.9324 2.4269 -1.2206 N 0 0 0 0 0 0 -9.1735 0.8175 1.3876 N 0 0 0 0 0 0 -9.1637 1.5094 2.4562 C 0 0 0 0 0 0 -8.4519 2.7828 2.7221 C 0 0 0 0 0 0 -8.5718 3.9001 1.8612 C 0 0 0 0 0 0 -7.8762 5.0964 2.1292 C 0 0 0 0 0 0 -7.0616 5.1846 3.2734 C 0 0 0 0 0 0 -6.9538 4.0862 4.1400 C 0 0 0 0 0 0 -7.6451 2.8911 3.8755 C 0 0 0 0 0 0 -6.1604 4.2260 5.2333 O 0 0 0 0 0 0 -6.3663 6.3209 3.5754 O 0 0 0 0 0 0 -6.4201 0.0877 1.2139 N 0 0 0 0 0 0 -5.0468 1.2662 -1.3961 C 0 0 0 0 0 0 -4.7450 1.2043 -2.5869 O 0 0 0 0 0 0 -4.1131 1.2940 -0.4417 N 0 0 0 0 0 0 -2.6827 1.1869 -0.6603 C 0 0 0 0 0 0 -1.9615 1.5302 0.6466 C 0 0 2 0 0 0 -2.1470 2.5715 0.9192 H 0 0 0 0 0 0 -0.4599 1.2540 0.6418 C 0 0 0 0 0 0 -0.1451 0.9456 2.1006 C 0 0 0 0 0 0 -1.5170 0.8268 2.7705 C 0 0 0 0 0 0 -2.4319 0.6950 1.6928 O 0 0 0 0 0 0 -9.9351 5.0011 -5.8205 H 0 0 0 0 0 0 -12.0299 4.7869 -4.4853 H 0 0 0 0 0 0 -11.9974 3.5677 -2.3266 H 0 0 0 0 0 0 -7.8296 3.9933 -4.9824 H 0 0 0 0 0 0 -9.7266 1.1266 3.3114 H 0 0 0 0 0 0 -9.2077 3.8461 0.9895 H 0 0 0 0 0 0 -7.9792 5.9324 1.4534 H 0 0 0 0 0 0 -7.5393 2.0563 4.5531 H 0 0 0 0 0 0 -5.8138 5.1100 5.1820 H 0 0 0 0 0 0 -6.4844 7.0082 2.9370 H 0 0 0 0 0 0 -5.5186 -0.3607 1.1147 H 0 0 0 0 0 0 -7.0091 -0.3433 1.9139 H 0 0 0 0 0 0 -4.4278 1.3288 0.5188 H 0 0 0 0 0 0 -2.3675 1.8592 -1.4603 H 0 0 0 0 0 0 -2.4504 0.1695 -0.9782 H 0 0 0 0 0 0 0.1146 2.0938 0.2499 H 0 0 0 0 0 0 -0.2359 0.3798 0.0290 H 0 0 0 0 0 0 0.4130 0.0121 2.1812 H 0 0 0 0 0 0 0.4492 1.7319 2.5672 H 0 0 0 0 0 0 -1.5810 -0.0214 3.4529 H 0 0 0 0 0 0 -1.7516 1.7327 3.3318 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03986902 > 29_S_34_28_31_30 > 50.8566 > 0.000105244 > 1 > 29_S_34_28_31_30 > 29_S_34_28_31_30 > ZINC03986902-1880 $$$$ ZINC03986939 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -6.5651 -2.2590 -1.7592 C 0 0 0 0 0 0 -7.3096 -1.6682 -2.7981 C 0 0 0 0 0 0 -6.8310 -0.5077 -3.4374 C 0 0 0 0 0 0 -5.6070 0.0705 -3.0391 C 0 0 0 0 0 0 -4.8620 -0.5295 -1.9998 C 0 0 0 0 0 0 -5.3412 -1.6890 -1.3599 C 0 0 0 0 0 0 -5.0853 1.3160 -3.7460 C 0 0 0 0 0 0 -4.5492 2.3599 -2.8767 N 0 0 0 0 0 0 -5.1215 2.8762 -1.7800 C 0 0 0 0 0 0 -6.2865 2.6359 -1.4715 O 0 0 0 0 0 0 -4.2389 3.7416 -0.9608 C 0 0 0 0 0 0 -4.2360 3.8188 0.4656 C 0 0 0 0 0 0 -3.2513 4.7304 0.9218 C 0 0 0 0 0 0 -2.9792 5.0192 2.2263 N 0 0 0 0 0 0 -3.7643 4.3469 3.1027 C 0 0 0 0 0 0 -3.5894 4.5665 4.4850 C 0 0 0 0 0 0 -4.3744 3.8915 5.4375 C 0 0 0 0 0 0 -5.3538 2.9784 5.0122 C 0 0 0 0 0 0 -5.5415 2.7467 3.6374 C 0 0 0 0 0 0 -4.7644 3.4148 2.6686 C 0 0 0 0 0 0 -4.9859 3.1518 1.3550 N 0 0 0 0 0 0 -2.6272 5.2094 -0.2250 N 0 0 0 0 0 0 -3.2609 4.6356 -1.3352 C 0 0 0 0 0 0 -2.8927 4.9631 -2.6446 N 0 0 0 0 0 0 -1.5776 6.1086 -0.3884 N 0 0 0 0 0 0 -0.3858 5.6893 -0.5463 C 0 0 0 0 0 0 0.1097 4.2922 -0.5328 C 0 0 0 0 0 0 -0.1660 3.4113 0.5378 C 0 0 0 0 0 0 0.3148 2.0877 0.5178 C 0 0 0 0 0 0 1.0857 1.6340 -0.5689 C 0 0 0 0 0 0 1.3789 2.5099 -1.6321 C 0 0 0 0 0 0 0.8968 3.8320 -1.6098 C 0 0 0 0 0 0 2.1285 2.0881 -2.6895 O 0 0 0 0 0 0 -6.9356 -3.1453 -1.2651 H 0 0 0 0 0 0 -8.2516 -2.1015 -3.1011 H 0 0 0 0 0 0 -7.4139 -0.0588 -4.2284 H 0 0 0 0 0 0 -3.9247 -0.0958 -1.6835 H 0 0 0 0 0 0 -4.7722 -2.1373 -0.5586 H 0 0 0 0 0 0 -5.8862 1.7558 -4.3420 H 0 0 0 0 0 0 -4.3073 1.0119 -4.4463 H 0 0 0 0 0 0 -3.5981 2.6594 -3.0384 H 0 0 0 0 0 0 -2.8387 5.2687 4.8164 H 0 0 0 0 0 0 -4.2248 4.0767 6.4914 H 0 0 0 0 0 0 -5.9629 2.4563 5.7360 H 0 0 0 0 0 0 -6.2966 2.0456 3.3127 H 0 0 0 0 0 0 -2.2874 5.7709 -2.7216 H 0 0 0 0 0 0 -3.5547 4.8931 -3.4050 H 0 0 0 0 0 0 0.3897 6.4341 -0.7432 H 0 0 0 0 0 0 -0.7418 3.7505 1.3868 H 0 0 0 0 0 0 0.0932 1.4225 1.3400 H 0 0 0 0 0 0 1.4486 0.6166 -0.5723 H 0 0 0 0 0 0 1.1247 4.4907 -2.4357 H 0 0 0 0 0 0 2.4170 1.1909 -2.6211 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03986939 > 59.5547 > 0.000124592 > 1 > ZINC03986939-1881 $$$$ ZINC03986960 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.2850 -1.0660 4.5993 C 0 0 0 0 0 0 -7.1094 -0.8797 3.6334 C 0 0 0 0 0 0 -5.8040 -1.4810 4.1737 C 0 0 0 0 0 0 -4.6266 -1.2951 3.2064 C 0 0 0 0 0 0 -3.3209 -1.8999 3.7468 C 0 0 0 0 0 0 -2.2156 -1.6816 2.8225 N 0 0 0 0 0 0 -1.8973 -2.4728 1.7891 C 0 0 0 0 0 0 -2.5386 -3.4899 1.5314 O 0 0 0 0 0 0 -0.7539 -2.0131 0.9637 C 0 0 0 0 0 0 -0.6399 -2.1485 -0.4540 C 0 0 0 0 0 0 0.5764 -1.5902 -0.9204 C 0 0 0 0 0 0 0.9800 -1.5390 -2.2217 N 0 0 0 0 0 0 0.0980 -2.1020 -3.0827 C 0 0 0 0 0 0 0.4062 -2.1252 -4.4590 C 0 0 0 0 0 0 -0.4761 -2.6932 -5.3960 C 0 0 0 0 0 0 -1.6905 -3.2498 -4.9612 C 0 0 0 0 0 0 -2.0143 -3.2347 -3.5923 C 0 0 0 0 0 0 -1.1419 -2.6703 -2.6387 C 0 0 0 0 0 0 -1.5053 -2.6800 -1.3302 N 0 0 0 0 0 0 1.2153 -1.0917 0.2097 N 0 0 0 0 0 0 0.4205 -1.3907 1.3244 C 0 0 0 0 0 0 0.8218 -1.0634 2.6238 N 0 0 0 0 0 0 2.4269 -0.4220 0.3550 N 0 0 0 0 0 0 2.4591 0.8490 0.4213 C 0 0 0 0 0 0 1.3317 1.8048 0.3046 C 0 0 0 0 0 0 0.4413 1.7797 -0.7955 C 0 0 0 0 0 0 -0.6308 2.6913 -0.8779 C 0 0 0 0 0 0 -0.8107 3.6454 0.1407 C 0 0 0 0 0 0 0.0801 3.6864 1.2242 C 0 0 0 0 0 0 1.1499 2.7785 1.3103 C 0 0 0 0 0 0 -0.1342 4.6295 2.1774 O 0 0 0 0 0 0 -1.8351 4.5483 0.1081 O 0 0 0 0 0 0 -8.0899 -0.5843 5.5579 H 0 0 0 0 0 0 -9.1973 -0.6314 4.1898 H 0 0 0 0 0 0 -8.4777 -2.1226 4.7877 H 0 0 0 0 0 0 -6.9710 0.1844 3.4368 H 0 0 0 0 0 0 -7.3558 -1.3398 2.6753 H 0 0 0 0 0 0 -5.9476 -2.5452 4.3669 H 0 0 0 0 0 0 -5.5622 -1.0226 5.1337 H 0 0 0 0 0 0 -4.4835 -0.2323 3.0070 H 0 0 0 0 0 0 -4.8707 -1.7593 2.2490 H 0 0 0 0 0 0 -3.4465 -2.9681 3.9367 H 0 0 0 0 0 0 -3.0637 -1.4432 4.7028 H 0 0 0 0 0 0 -1.6293 -0.8686 2.9527 H 0 0 0 0 0 0 1.3396 -1.7004 -4.7976 H 0 0 0 0 0 0 -0.2185 -2.7026 -6.4454 H 0 0 0 0 0 0 -2.3736 -3.6903 -5.6731 H 0 0 0 0 0 0 -2.9477 -3.6656 -3.2605 H 0 0 0 0 0 0 1.7878 -0.7787 2.7252 H 0 0 0 0 0 0 0.4643 -1.5523 3.4329 H 0 0 0 0 0 0 3.4263 1.3215 0.6114 H 0 0 0 0 0 0 0.5818 1.0608 -1.5896 H 0 0 0 0 0 0 -1.3002 2.6476 -1.7242 H 0 0 0 0 0 0 1.8176 2.8248 2.1584 H 0 0 0 0 0 0 -0.9047 5.1082 1.8919 H 0 0 0 0 0 0 -2.3960 4.4470 -0.6463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03986960 > 48.2031 > 9.61603e-05 > 1 > ZINC03986960-1882 $$$$ ZINC03987397 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.4788 0.8221 2.4810 C 0 0 0 0 0 0 1.7570 0.3169 2.1783 C 0 0 0 0 0 0 2.0556 -1.0397 2.4451 C 0 0 0 0 0 0 1.0759 -1.8904 3.0130 C 0 0 0 0 0 0 -0.1916 -1.3654 3.3083 C 0 0 0 0 0 0 -0.5104 -0.0185 3.0316 C 0 0 0 0 0 0 -1.8517 0.5563 3.3918 C 0 0 0 0 0 0 -1.8926 1.5805 4.0716 O 0 0 0 0 0 0 -2.9643 -0.0539 2.9246 N 0 0 0 0 0 0 -3.0311 -1.1510 1.9413 C 0 0 0 0 0 0 -4.5013 -1.2774 1.6516 C 0 0 0 0 0 0 -5.2090 -0.4084 2.3649 C 0 0 0 0 0 0 -4.3176 0.4359 3.2326 C 0 0 0 0 0 0 1.3422 -3.1778 3.2702 N 0 0 0 0 0 0 2.5527 -3.6256 2.9712 C 0 0 0 0 0 0 3.5480 -2.9199 2.4439 N 0 0 0 0 0 0 3.3071 -1.6295 2.1865 C 0 0 0 0 0 0 4.3293 -0.9219 1.6598 N 0 0 0 0 0 0 5.7090 -1.3812 1.5686 C 0 0 0 0 0 0 6.6276 -0.4445 0.7982 C 0 0 0 0 0 0 7.7637 0.0981 1.4387 C 0 0 0 0 0 0 8.6482 0.9484 0.7354 C 0 0 0 0 0 0 8.3886 1.2541 -0.6195 C 0 0 0 0 0 0 7.2572 0.7129 -1.2616 C 0 0 0 0 0 0 6.3782 -0.1324 -0.5591 C 0 0 0 0 0 0 5.2857 -0.6306 -1.2023 O 0 0 0 0 0 0 9.8258 1.5036 1.4019 C 0 0 0 0 0 0 10.1367 2.7920 1.2594 N 0 0 0 0 0 0 0.2448 1.8645 2.2992 H 0 0 0 0 0 0 2.4881 0.9833 1.7491 H 0 0 0 0 0 0 -0.9170 -2.0129 3.7766 H 0 0 0 0 0 0 -2.4786 -0.9089 1.0322 H 0 0 0 0 0 0 -2.6631 -2.0921 2.3484 H 0 0 0 0 0 0 -4.9026 -1.9975 0.9522 H 0 0 0 0 0 0 -6.2842 -0.2972 2.3456 H 0 0 0 0 0 0 -4.5549 0.2962 4.2883 H 0 0 0 0 0 0 -4.4263 1.4924 2.9815 H 0 0 0 0 0 0 2.7514 -4.6665 3.1804 H 0 0 0 0 0 0 4.1745 0.0735 1.6308 H 0 0 0 0 0 0 6.0893 -1.5393 2.5790 H 0 0 0 0 0 0 5.7314 -2.3577 1.0803 H 0 0 0 0 0 0 7.9462 -0.1375 2.4783 H 0 0 0 0 0 0 9.0580 1.8885 -1.1843 H 0 0 0 0 0 0 7.0583 0.9405 -2.3005 H 0 0 0 0 0 0 4.7095 -1.1163 -0.6232 H 0 0 0 0 0 0 11.4125 1.0647 2.6555 H 0 0 0 0 0 0 9.5067 3.3834 0.7323 H 0 0 0 0 0 0 10.9491 3.2198 1.6778 H 0 0 0 0 0 0 10.6011 0.7275 2.1594 N 0 3 0 0 0 0 10.4023 -0.2643 2.1939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 49 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03987397 > -75.911 > 8.98334e-05 > 1 > ZINC03987397-1883 $$$$ ZINC03987402 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.1168 0.9036 -1.5928 C 0 0 0 0 0 0 4.7883 -0.4602 -1.8111 O 0 0 0 0 0 0 3.4634 -0.8434 -1.8159 C 0 0 0 0 0 0 2.3945 0.0862 -1.7315 C 0 0 0 0 0 0 1.0498 -0.3501 -1.7906 C 0 0 0 0 0 0 0.7746 -1.7292 -1.9284 C 0 0 0 0 0 0 -0.5550 -2.1640 -1.9779 C 0 0 0 0 0 0 -1.5745 -1.2082 -1.8838 C 0 0 0 0 0 0 -1.3294 0.1102 -1.7603 N 0 0 0 0 0 0 -0.0535 0.5310 -1.7250 C 0 0 0 0 0 0 0.1197 1.8670 -1.6221 N 0 0 0 0 0 0 -0.9425 2.8610 -1.7212 C 0 0 0 0 0 0 -0.4959 4.2890 -1.4422 C 0 0 0 0 0 0 -0.7667 5.2978 -2.3931 C 0 0 0 0 0 0 -0.4018 6.6406 -2.1413 C 0 0 0 0 0 0 0.2437 6.9697 -0.9281 C 0 0 0 0 0 0 0.5168 5.9655 0.0220 C 0 0 0 0 0 0 0.1472 4.6309 -0.2291 C 0 0 0 0 0 0 0.4266 3.6802 0.7055 O 0 0 0 0 0 0 -0.6981 7.6829 -3.1236 C 0 0 0 0 0 0 -1.2219 8.8454 -2.7348 N 0 0 0 0 0 0 1.8237 -2.6545 -2.0121 C 0 0 0 0 0 0 3.1655 -2.2266 -1.9411 C 0 0 0 0 0 0 4.2439 -3.2689 -2.0673 C 0 0 0 0 0 0 4.2599 -3.9889 -3.0660 O 0 0 0 0 0 0 5.1212 -3.4158 -1.0486 N 0 0 0 0 0 0 5.0419 -2.7896 0.2735 C 0 0 0 0 0 0 5.9358 -3.6345 1.1826 C 0 0 0 0 0 0 6.9703 -4.2227 0.2323 C 0 0 0 0 0 0 6.2085 -4.3930 -1.0836 C 0 0 0 0 0 0 4.7449 1.5370 -2.3990 H 0 0 0 0 0 0 4.7286 1.2606 -0.6380 H 0 0 0 0 0 0 6.2014 1.0095 -1.5663 H 0 0 0 0 0 0 2.6000 1.1363 -1.6277 H 0 0 0 0 0 0 -0.8005 -3.2105 -2.0821 H 0 0 0 0 0 0 -2.6129 -1.5053 -1.9129 H 0 0 0 0 0 0 1.0579 2.1796 -1.8154 H 0 0 0 0 0 0 -1.3902 2.7919 -2.7139 H 0 0 0 0 0 0 -1.7349 2.6100 -1.0130 H 0 0 0 0 0 0 -1.2802 5.0356 -3.3081 H 0 0 0 0 0 0 0.5451 7.9866 -0.7171 H 0 0 0 0 0 0 1.0125 6.2136 0.9510 H 0 0 0 0 0 0 0.1769 2.8090 0.4158 H 0 0 0 0 0 0 -0.6568 8.1603 -5.1361 H 0 0 0 0 0 0 -1.4710 8.9575 -1.7600 H 0 0 0 0 0 0 -1.4272 9.6052 -3.3661 H 0 0 0 0 0 0 1.6179 -3.7075 -2.1402 H 0 0 0 0 0 0 5.4296 -1.7727 0.2170 H 0 0 0 0 0 0 4.0199 -2.7447 0.6531 H 0 0 0 0 0 0 5.3507 -4.4394 1.6304 H 0 0 0 0 0 0 6.3837 -3.0579 1.9929 H 0 0 0 0 0 0 7.3992 -5.1572 0.5966 H 0 0 0 0 0 0 7.7878 -3.5134 0.0940 H 0 0 0 0 0 0 5.7840 -5.3960 -1.1560 H 0 0 0 0 0 0 6.8561 -4.2418 -1.9490 H 0 0 0 0 0 0 -0.4497 7.4824 -4.4180 N 0 3 0 0 0 0 0.0113 6.6249 -4.6936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 23 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 2 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 56 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 44 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03987402 > -33.4285 > 9.05237e-05 > 1 > ZINC03987402-1884 $$$$ ZINC03987406 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.8249 6.6766 -1.2997 C 0 0 0 0 0 0 1.6883 5.2719 -1.8700 C 0 0 0 0 0 0 0.4559 4.6015 -1.7260 C 0 0 0 0 0 0 0.2921 3.2935 -2.2342 C 0 0 0 0 0 0 1.3648 2.6411 -2.8846 C 0 0 0 0 0 0 2.5843 3.3170 -3.0232 C 0 0 0 0 0 0 2.7666 4.6284 -2.5348 C 0 0 0 0 0 0 4.1176 5.2820 -2.6744 C 0 0 0 0 0 0 4.7229 5.6428 -1.6662 O 0 0 0 0 0 0 4.6143 5.4498 -3.9208 N 0 0 0 0 0 0 3.9132 5.2121 -5.1848 C 0 0 0 0 0 0 4.7255 5.9476 -6.2520 C 0 0 0 0 0 0 6.1388 5.9714 -5.6852 C 0 0 0 0 0 0 5.9296 6.0381 -4.1710 C 0 0 0 0 0 0 1.2308 1.3984 -3.3665 N 0 0 0 0 0 0 0.0614 0.7989 -3.1995 C 0 0 0 0 0 0 -1.0110 1.3123 -2.6056 N 0 0 0 0 0 0 -0.9017 2.5561 -2.1253 C 0 0 0 0 0 0 -1.9954 3.0600 -1.5142 N 0 0 0 0 0 0 -3.3149 2.4416 -1.4966 C 0 0 0 0 0 0 -4.3017 3.0988 -0.5425 C 0 0 0 0 0 0 -5.5271 3.5940 -1.0414 C 0 0 0 0 0 0 -6.4751 4.1784 -0.1696 C 0 0 0 0 0 0 -6.1886 4.2666 1.2111 C 0 0 0 0 0 0 -4.9683 3.7717 1.7122 C 0 0 0 0 0 0 -4.0273 3.1892 0.8429 C 0 0 0 0 0 0 -2.8535 2.7270 1.3567 O 0 0 0 0 0 0 -7.7459 4.6819 -0.6897 C 0 0 0 0 0 0 -8.2102 5.8699 -0.3023 N 0 0 0 0 0 0 2.5172 6.6775 -0.4564 H 0 0 0 0 0 0 2.2038 7.3680 -2.0533 H 0 0 0 0 0 0 0.8702 7.0655 -0.9460 H 0 0 0 0 0 0 -0.3514 5.0982 -1.2122 H 0 0 0 0 0 0 3.4038 2.7978 -3.4967 H 0 0 0 0 0 0 3.9033 4.1421 -5.3954 H 0 0 0 0 0 0 2.8805 5.5641 -5.1600 H 0 0 0 0 0 0 4.3566 6.9690 -6.3579 H 0 0 0 0 0 0 4.6699 5.4707 -7.2315 H 0 0 0 0 0 0 6.7359 6.8008 -6.0666 H 0 0 0 0 0 0 6.6543 5.0451 -5.9442 H 0 0 0 0 0 0 5.9272 7.0739 -3.8268 H 0 0 0 0 0 0 6.7173 5.5096 -3.6310 H 0 0 0 0 0 0 -0.0308 -0.2045 -3.5887 H 0 0 0 0 0 0 -1.9423 4.0426 -1.2962 H 0 0 0 0 0 0 -3.7108 2.4429 -2.5132 H 0 0 0 0 0 0 -3.2177 1.3923 -1.2105 H 0 0 0 0 0 0 -5.7309 3.5270 -2.1013 H 0 0 0 0 0 0 -6.9031 4.6941 1.9013 H 0 0 0 0 0 0 -4.7484 3.8310 2.7699 H 0 0 0 0 0 0 -2.2521 2.4245 0.6856 H 0 0 0 0 0 0 -9.3274 4.2662 -1.9578 H 0 0 0 0 0 0 -7.6351 6.4345 0.3101 H 0 0 0 0 0 0 -9.0915 6.2525 -0.6103 H 0 0 0 0 0 0 -8.4543 3.9582 -1.5567 N 0 3 0 0 0 0 -8.1341 3.0239 -1.7780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 54 2 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03987406 > -75.8736 > 9.01705e-05 > 1 > ZINC03987406-1885 $$$$ ZINC03987407 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.0082 3.2490 2.0841 C 0 0 0 0 0 0 -2.7069 2.2730 3.0170 C 0 0 0 0 0 0 -3.2103 2.7386 4.2510 C 0 0 0 0 0 0 -3.8350 1.8461 5.1548 C 0 0 0 0 0 0 -3.9387 0.4765 4.8157 C 0 0 0 0 0 0 -4.5404 -0.4108 5.7183 C 0 0 0 0 0 0 -5.0168 0.0947 6.9350 C 0 0 0 0 0 0 -4.9292 1.3959 7.2702 N 0 0 0 0 0 0 -4.3593 2.2510 6.4043 C 0 0 0 0 0 0 -4.3026 3.5405 6.8028 N 0 0 0 0 0 0 -4.9795 4.0954 7.9689 C 0 0 0 0 0 0 -4.5459 5.5083 8.3329 C 0 0 0 0 0 0 -5.5198 6.5233 8.4622 C 0 0 0 0 0 0 -5.1461 7.8353 8.8353 C 0 0 0 0 0 0 -3.7854 8.1282 9.0787 C 0 0 0 0 0 0 -2.8118 7.1174 8.9535 C 0 0 0 0 0 0 -3.1869 5.8124 8.5837 C 0 0 0 0 0 0 -2.2242 4.8566 8.4635 O 0 0 0 0 0 0 -6.1595 8.8802 8.9764 C 0 0 0 0 0 0 -5.9558 10.0919 8.4593 N 0 0 0 0 0 0 -3.4422 0.0096 3.5849 C 0 0 0 0 0 0 -2.8403 0.9033 2.6749 C 0 0 0 0 0 0 -2.3338 0.3953 1.4467 N 0 0 0 0 0 0 -0.9800 -0.1999 1.5088 C 0 0 0 0 0 0 0.0735 0.5193 0.6362 C 0 0 0 0 0 0 0.9382 -0.5919 0.0386 C 0 0 0 0 0 0 -0.0122 -1.7769 -0.1104 C 0 0 0 0 0 0 -0.9306 -1.6935 1.1114 C 0 0 0 0 0 0 -3.0927 0.4220 0.3159 C 0 0 0 0 0 0 -2.6919 0.0278 -0.7771 O 0 0 0 0 0 0 -4.5240 0.9612 0.3889 C 0 0 0 0 0 0 -2.4796 3.2588 1.1015 H 0 0 0 0 0 0 -2.0304 4.2669 2.4728 H 0 0 0 0 0 0 -0.9637 2.9647 1.9560 H 0 0 0 0 0 0 -3.0945 3.7808 4.4988 H 0 0 0 0 0 0 -4.6352 -1.4634 5.4964 H 0 0 0 0 0 0 -5.4825 -0.5589 7.6585 H 0 0 0 0 0 0 -4.0469 4.1872 6.0731 H 0 0 0 0 0 0 -6.0556 4.0617 7.7926 H 0 0 0 0 0 0 -4.7928 3.4565 8.8346 H 0 0 0 0 0 0 -6.5568 6.2871 8.2666 H 0 0 0 0 0 0 -3.4754 9.1191 9.3813 H 0 0 0 0 0 0 -1.7699 7.3356 9.1466 H 0 0 0 0 0 0 -2.5753 4.0360 8.1333 H 0 0 0 0 0 0 -8.0359 9.3120 9.7348 H 0 0 0 0 0 0 -5.1142 10.2490 7.9194 H 0 0 0 0 0 0 -6.6103 10.8544 8.5491 H 0 0 0 0 0 0 -3.5187 -1.0371 3.3314 H 0 0 0 0 0 0 -0.6297 -0.1422 2.5414 H 0 0 0 0 0 0 -0.3915 1.0775 -0.1769 H 0 0 0 0 0 0 0.6688 1.2308 1.2090 H 0 0 0 0 0 0 1.7405 -0.8500 0.7312 H 0 0 0 0 0 0 1.3967 -0.3028 -0.9079 H 0 0 0 0 0 0 0.5110 -2.7312 -0.1797 H 0 0 0 0 0 0 -0.6014 -1.6588 -1.0214 H 0 0 0 0 0 0 -0.4984 -2.2724 1.9288 H 0 0 0 0 0 0 -1.9105 -2.1258 0.9044 H 0 0 0 0 0 0 -4.5347 2.0097 0.6832 H 0 0 0 0 0 0 -5.1167 0.3862 1.0999 H 0 0 0 0 0 0 -5.0055 0.8828 -0.5862 H 0 0 0 0 0 0 -7.2981 8.6327 9.6241 N 0 3 0 0 0 0 -7.4052 7.7368 10.0829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 21 2 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 61 2 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 45 61 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03987407 > -17.9165 > 7.65414e-05 > 1 > ZINC03987407-1886 $$$$ ZINC03987409 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.0702 2.8328 0.8369 C 0 0 0 0 0 0 -6.1658 3.2820 -0.1459 C 0 0 0 0 0 0 -5.2053 4.2618 0.1672 C 0 0 0 0 0 0 -5.1436 4.8024 1.4733 C 0 0 0 0 0 0 -6.0526 4.3512 2.4561 C 0 0 0 0 0 0 -7.0185 3.3664 2.1442 C 0 0 0 0 0 0 -7.9608 2.9061 3.1639 C 0 0 0 0 0 0 -8.2061 1.6048 3.3173 N 0 0 0 0 0 0 -4.1326 5.8828 1.8273 C 0 0 0 0 0 0 -2.7432 5.4685 1.6804 N 0 0 0 0 0 0 -1.6712 6.2757 1.8300 C 0 0 0 0 0 0 -0.3613 5.7667 1.8792 C 0 0 0 0 0 0 -0.0522 4.3916 1.7725 C 0 0 0 0 0 0 1.2839 3.9563 1.8456 C 0 0 0 0 0 0 2.3231 4.9061 2.0079 C 0 0 0 0 0 0 1.9974 6.2738 2.1248 C 0 0 0 0 0 0 0.6702 6.7199 2.0562 C 0 0 0 0 0 0 0.3933 8.0251 2.1531 N 0 0 0 0 0 0 -0.8775 8.3931 2.0797 C 0 0 0 0 0 0 -1.9223 7.5858 1.9235 N 0 0 0 0 0 0 3.7649 4.5058 2.1225 C 0 0 0 0 0 0 4.3534 4.6996 3.1849 O 0 0 0 0 0 0 4.3691 3.9858 1.0312 N 0 0 0 0 0 0 3.8203 3.9288 -0.3261 C 0 0 0 0 0 0 5.0185 3.6793 -1.2437 C 0 0 0 0 0 0 6.0203 2.9570 -0.3524 C 0 0 0 0 0 0 5.7592 3.5335 1.0403 C 0 0 0 0 0 0 1.5828 2.2554 1.7776 Cl 0 0 0 0 0 0 -4.3360 4.6669 -0.8003 O 0 0 0 0 0 0 -7.8095 2.0906 0.5683 H 0 0 0 0 0 0 -6.2063 2.8791 -1.1492 H 0 0 0 0 0 0 -5.9967 4.7615 3.4551 H 0 0 0 0 0 0 -9.2283 3.5161 4.6813 H 0 0 0 0 0 0 -7.6815 0.9463 2.7555 H 0 0 0 0 0 0 -8.8631 1.2359 3.9885 H 0 0 0 0 0 0 -4.2867 6.2244 2.8520 H 0 0 0 0 0 0 -4.3196 6.7486 1.1887 H 0 0 0 0 0 0 -2.5518 4.4825 1.7623 H 0 0 0 0 0 0 -0.8237 3.6498 1.6453 H 0 0 0 0 0 0 2.7846 6.9973 2.2822 H 0 0 0 0 0 0 -1.0844 9.4504 2.1568 H 0 0 0 0 0 0 3.1167 3.0999 -0.4009 H 0 0 0 0 0 0 3.2976 4.8461 -0.6023 H 0 0 0 0 0 0 5.4394 4.6323 -1.5686 H 0 0 0 0 0 0 4.7585 3.1095 -2.1368 H 0 0 0 0 0 0 7.0527 3.0904 -0.6786 H 0 0 0 0 0 0 5.8078 1.8867 -0.3526 H 0 0 0 0 0 0 6.4106 4.3879 1.2330 H 0 0 0 0 0 0 5.9377 2.7947 1.8237 H 0 0 0 0 0 0 -3.6817 5.2755 -0.4783 H 0 0 0 0 0 0 -8.5846 3.7824 3.9514 N 0 3 0 0 0 0 -8.4544 4.7698 3.7712 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 51 2 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 33 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03987409 > -85.0341 > 7.13748e-05 > 1 > ZINC03987409-1887 $$$$ ZINC03987499 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.5785 1.8842 -2.4726 C 0 0 0 0 0 0 -2.6405 2.0267 -1.2882 C 0 0 0 0 0 0 -1.9290 3.2326 -1.1195 C 0 0 0 0 0 0 -1.0382 3.3873 -0.0423 C 0 0 0 0 0 0 -0.8546 2.3325 0.8692 C 0 0 0 0 0 0 -1.5602 1.1253 0.7037 C 0 0 0 0 0 0 -2.4616 0.9580 -0.3782 C 0 0 0 0 0 0 -3.1879 -0.1941 -0.5935 O 0 0 0 0 0 0 -2.8591 -1.3540 0.1596 C 0 0 0 0 0 0 -3.7375 -2.5103 -0.3268 C 0 0 0 0 0 0 -3.3148 -2.8823 -1.6321 O 0 0 0 0 0 0 -4.2953 -3.3777 -2.4587 C 0 0 0 0 0 0 -5.1954 -4.3731 -2.0115 C 0 0 0 0 0 0 -6.1975 -4.8663 -2.8681 C 0 0 0 0 0 0 -6.2997 -4.3785 -4.1832 C 0 0 0 0 0 0 -5.3985 -3.3991 -4.6396 C 0 0 0 0 0 0 -4.4001 -2.8829 -3.7812 C 0 0 0 0 0 0 -3.4662 -1.8378 -4.2511 C 0 0 0 0 0 0 -3.7937 -0.7366 -4.8385 N 0 0 0 0 0 0 -5.1040 -0.4099 -4.9632 N 0 0 0 0 0 0 -5.5595 0.7022 -5.5626 C 0 0 0 0 0 0 -4.8241 1.5791 -6.0141 O 0 0 0 0 0 0 -7.0773 0.8749 -5.6511 C 0 0 0 0 0 0 -7.6644 -0.3530 -6.2705 C 0 0 0 0 0 0 -8.1021 -1.3878 -5.5385 N 0 0 0 0 0 0 -8.5609 -2.4322 -6.3265 N 0 0 0 0 0 0 -8.4758 -2.1479 -7.6260 C 0 0 0 0 0 0 -7.8143 -0.5698 -8.0120 S 0 0 0 0 0 0 -8.8720 -3.0235 -8.6133 N 0 0 0 0 0 0 -4.4190 1.2293 -2.2436 H 0 0 0 0 0 0 -3.9824 2.8504 -2.7743 H 0 0 0 0 0 0 -3.0401 1.4639 -3.3217 H 0 0 0 0 0 0 -2.0617 4.0426 -1.8222 H 0 0 0 0 0 0 -0.4950 4.3130 0.0816 H 0 0 0 0 0 0 -0.1705 2.4486 1.6969 H 0 0 0 0 0 0 -1.3924 0.3422 1.4260 H 0 0 0 0 0 0 -1.8036 -1.6084 0.0503 H 0 0 0 0 0 0 -3.0614 -1.1757 1.2164 H 0 0 0 0 0 0 -3.6278 -3.3672 0.3385 H 0 0 0 0 0 0 -4.7859 -2.2057 -0.3044 H 0 0 0 0 0 0 -5.1200 -4.7680 -1.0094 H 0 0 0 0 0 0 -6.8858 -5.6223 -2.5181 H 0 0 0 0 0 0 -7.0689 -4.7515 -4.8452 H 0 0 0 0 0 0 -5.4823 -3.0437 -5.6572 H 0 0 0 0 0 0 -2.4063 -2.0122 -4.0625 H 0 0 0 0 0 0 -5.7602 -1.0866 -4.5932 H 0 0 0 0 0 0 -7.4943 1.0311 -4.6562 H 0 0 0 0 0 0 -7.3227 1.7455 -6.2594 H 0 0 0 0 0 0 -9.4323 -3.8157 -8.3384 H 0 0 0 0 0 0 -9.0098 -2.6807 -9.5512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03987499 > 7.13983 > 5.00942e-05 > 1 > ZINC03987499-1888 $$$$ ZINC03987562 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.2214 -11.3708 -2.0293 C 0 0 0 0 0 0 6.5071 -12.7079 -1.9901 C 0 0 0 0 0 0 7.1703 -13.8705 -2.4353 C 0 0 0 0 0 0 6.5148 -15.1148 -2.4050 C 0 0 0 0 0 0 5.1940 -15.1982 -1.9290 C 0 0 0 0 0 0 4.5288 -14.0398 -1.4834 C 0 0 0 0 0 0 5.1799 -12.7805 -1.5096 C 0 0 0 0 0 0 4.5973 -11.6037 -1.0888 O 0 0 0 0 0 0 3.2475 -11.6343 -0.6460 C 0 0 0 0 0 0 2.8206 -10.2137 -0.2628 C 0 0 0 0 0 0 2.5817 -9.4660 -1.4484 O 0 0 0 0 0 0 2.2321 -8.1395 -1.3266 C 0 0 0 0 0 0 2.0293 -7.4766 -0.0910 C 0 0 0 0 0 0 1.6640 -6.1175 -0.0670 C 0 0 0 0 0 0 1.5029 -5.4070 -1.2701 C 0 0 0 0 0 0 1.7254 -6.0464 -2.5102 C 0 0 0 0 0 0 2.0715 -7.4138 -2.5240 C 0 0 0 0 0 0 1.5767 -5.3346 -3.7948 C 0 0 0 0 0 0 2.0356 -4.1626 -4.0782 N 0 0 0 0 0 0 2.8328 -3.5152 -3.1914 N 0 0 0 0 0 0 3.2565 -2.2483 -3.3334 C 0 0 0 0 0 0 2.9992 -1.5528 -4.3151 O 0 0 0 0 0 0 4.1131 -1.6691 -2.2060 C 0 0 0 0 0 0 3.3547 -1.7877 -0.9232 C 0 0 0 0 0 0 3.4958 -2.8364 -0.0997 N 0 0 0 0 0 0 2.6629 -2.7525 1.0057 N 0 0 0 0 0 0 1.9344 -1.6362 0.9945 C 0 0 0 0 0 0 2.1928 -0.5797 -0.3816 S 0 0 0 0 0 0 1.0317 -1.3194 1.9860 N 0 0 0 0 0 0 7.3022 -10.9593 -1.0231 H 0 0 0 0 0 0 8.2252 -11.4610 -2.4442 H 0 0 0 0 0 0 6.6609 -10.6643 -2.6422 H 0 0 0 0 0 0 8.1845 -13.8131 -2.8029 H 0 0 0 0 0 0 7.0251 -16.0036 -2.7472 H 0 0 0 0 0 0 4.6890 -16.1528 -1.9055 H 0 0 0 0 0 0 3.5169 -14.1464 -1.1255 H 0 0 0 0 0 0 3.1725 -12.2777 0.2319 H 0 0 0 0 0 0 2.5840 -12.0303 -1.4165 H 0 0 0 0 0 0 3.5900 -9.7473 0.3547 H 0 0 0 0 0 0 1.9003 -10.2629 0.3209 H 0 0 0 0 0 0 2.1432 -7.9870 0.8531 H 0 0 0 0 0 0 1.5085 -5.6135 0.8766 H 0 0 0 0 0 0 1.2046 -4.3685 -1.2295 H 0 0 0 0 0 0 2.2327 -7.9207 -3.4647 H 0 0 0 0 0 0 1.0338 -5.8606 -4.5810 H 0 0 0 0 0 0 3.0679 -4.0331 -2.3536 H 0 0 0 0 0 0 4.3380 -0.6209 -2.4034 H 0 0 0 0 0 0 5.0578 -2.2086 -2.1371 H 0 0 0 0 0 0 1.0819 -1.8431 2.8463 H 0 0 0 0 0 0 0.6926 -0.3727 2.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03987562 > 2.22051 > 5.28389e-05 > 1 > ZINC03987562-1889 $$$$ ZINC03987569 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.7763 6.2274 -2.4314 C 0 0 0 0 0 0 0.1525 5.1982 -1.6782 O 0 0 0 0 0 0 -0.8143 4.4284 -2.2921 C 0 0 0 0 0 0 -1.2369 4.6244 -3.6310 C 0 0 0 0 0 0 -2.2235 3.7981 -4.2020 C 0 0 0 0 0 0 -2.8042 2.7551 -3.4517 C 0 0 0 0 0 0 -2.3895 2.5597 -2.1198 C 0 0 0 0 0 0 -1.4074 3.3882 -1.5377 C 0 0 0 0 0 0 -0.9992 3.1364 -0.0946 C 0 0 0 0 0 0 0.0413 2.0679 0.0189 C 0 0 0 0 0 0 1.3005 2.0973 -0.5314 C 0 0 0 0 0 0 2.0508 0.8984 -0.2395 C 0 0 0 0 0 0 3.3608 0.5099 -0.6036 C 0 0 0 0 0 0 3.9094 -0.7247 -0.2044 C 0 0 0 0 0 0 3.1501 -1.6112 0.5796 C 0 0 0 0 0 0 1.8427 -1.2601 0.9613 C 0 0 0 0 0 0 1.3029 -0.0248 0.5573 C 0 0 0 0 0 0 -0.2951 0.6127 0.9132 S 0 0 0 0 0 0 -3.8736 1.8514 -4.0561 C 0 0 1 0 0 0 -3.6471 0.8249 -3.7609 H 0 0 0 0 0 0 -5.2973 2.2360 -3.5758 C 0 0 1 0 0 0 -5.4788 3.2946 -3.7700 H 0 0 0 0 0 0 -6.3448 1.3793 -4.2963 C 0 0 2 0 0 0 -6.2126 0.3334 -4.0077 H 0 0 0 0 0 0 -6.1654 1.5065 -5.8111 C 0 0 1 0 0 0 -6.2994 2.5445 -6.1213 H 0 0 0 0 0 0 -4.7341 1.0464 -6.1710 C 0 0 2 0 0 0 -4.5812 0.0128 -5.8532 H 0 0 0 0 0 0 -3.8358 1.9178 -5.4855 O 0 0 0 0 0 0 -4.4217 1.1783 -7.6724 C 0 0 0 0 0 0 -3.2540 0.4445 -7.9960 O 0 0 0 0 0 0 -7.1688 0.7185 -6.4264 O 0 0 0 0 0 0 -7.6500 1.7889 -3.9121 O 0 0 0 0 0 0 -5.5179 1.9613 -2.2073 O 0 0 0 0 0 0 1.5179 6.7281 -1.8092 H 0 0 0 0 0 0 1.2949 5.8253 -3.3027 H 0 0 0 0 0 0 0.0545 6.9793 -2.7529 H 0 0 0 0 0 0 -0.8176 5.4028 -4.2486 H 0 0 0 0 0 0 -2.5258 3.9639 -5.2254 H 0 0 0 0 0 0 -2.8354 1.7660 -1.5371 H 0 0 0 0 0 0 -1.8866 2.8587 0.4754 H 0 0 0 0 0 0 -0.6362 4.0569 0.3627 H 0 0 0 0 0 0 1.6805 2.9157 -1.1239 H 0 0 0 0 0 0 3.9519 1.1816 -1.2061 H 0 0 0 0 0 0 4.9141 -0.9913 -0.5011 H 0 0 0 0 0 0 3.5697 -2.5595 0.8861 H 0 0 0 0 0 0 1.2469 -1.9312 1.5614 H 0 0 0 0 0 0 -5.2426 0.7721 -8.2650 H 0 0 0 0 0 0 -4.3068 2.2253 -7.9550 H 0 0 0 0 0 0 -3.0376 0.5953 -8.9031 H 0 0 0 0 0 0 -7.9913 1.1688 -6.2989 H 0 0 0 0 0 0 -8.2276 1.0573 -4.0787 H 0 0 0 0 0 0 -6.4548 2.0617 -2.0889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03987569 > 19_S_29_21_6_20 > 21_S_34_23_19_22 > 23_R_33_25_21_24 > 25_R_32_23_27_26 > 27_R_29_25_30_28 > 39.5374 > 7.48975e-05 > 1 > 19_S_29_21_6_20 > 21_S_34_23_19_22 > 23_R_33_25_21_24 > 25_R_32_23_27_26 > 27_R_29_25_30_28 > 19_S_29_21_6_20 > 21_S_34_23_19_22 > 23_R_33_25_21_24 > 25_R_32_23_27_26 > 27_R_29_25_30_28 > ZINC03987569-1890 $$$$ ZINC03987700 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.3226 5.3574 -2.1668 C 0 0 0 0 0 0 2.0697 4.8718 -2.2483 C 0 0 0 0 0 0 1.0397 5.4936 -3.1020 C 0 0 0 0 0 0 -0.2927 5.6177 -2.6460 C 0 0 0 0 0 0 -1.2764 6.2147 -3.4580 C 0 0 0 0 0 0 -0.9377 6.6998 -4.7339 C 0 0 0 0 0 0 0.3879 6.5915 -5.1962 C 0 0 0 0 0 0 1.3699 5.9943 -4.3814 C 0 0 0 0 0 0 -1.8986 7.2738 -5.5112 O 0 0 0 0 0 0 1.6539 3.7165 -1.5827 N 0 0 0 0 0 0 2.4767 3.0125 -0.7659 N 0 0 0 0 0 0 1.8969 1.9643 -0.2869 C 0 0 0 0 0 0 2.6876 1.1871 0.5493 N 0 0 0 0 0 0 2.3130 0.2748 1.4563 C 0 0 0 0 0 0 3.1527 -0.2998 2.1404 O 0 0 0 0 0 0 0.8395 -0.0549 1.6493 C 0 0 0 0 0 0 0.1594 -0.2318 0.2885 C 0 0 2 0 0 0 0.7360 -0.9511 -0.2957 H 0 0 0 0 0 0 0.1896 1.3434 -0.6080 S 0 0 0 0 0 0 -1.2581 -0.8075 0.4043 C 0 0 0 0 0 0 -1.6566 -1.2457 1.4807 O 0 0 0 0 0 0 -1.9842 -0.8141 -0.7295 N 0 0 0 0 0 0 -3.3107 -1.2727 -0.9589 C 0 0 0 0 0 0 -3.7081 -1.4391 -2.3038 C 0 0 0 0 0 0 -5.0100 -1.8761 -2.6168 C 0 0 0 0 0 0 -5.9302 -2.1444 -1.5880 C 0 0 0 0 0 0 -5.5492 -1.9721 -0.2456 C 0 0 0 0 0 0 -4.2480 -1.5351 0.0714 C 0 0 0 0 0 0 -7.1806 -2.5633 -1.8904 F 0 0 0 0 0 0 3.6168 6.2454 -2.7055 H 0 0 0 0 0 0 4.0770 4.8816 -1.5580 H 0 0 0 0 0 0 -0.5643 5.2689 -1.6607 H 0 0 0 0 0 0 -2.2911 6.3069 -3.0989 H 0 0 0 0 0 0 0.6649 6.9605 -6.1726 H 0 0 0 0 0 0 2.3818 5.9094 -4.7491 H 0 0 0 0 0 0 -1.5775 7.5978 -6.3383 H 0 0 0 0 0 0 0.7132 3.3555 -1.7175 H 0 0 0 0 0 0 3.6730 1.3983 0.5499 H 0 0 0 0 0 0 0.3606 0.7323 2.2328 H 0 0 0 0 0 0 0.7706 -0.9702 2.2403 H 0 0 0 0 0 0 -1.5049 -0.4537 -1.5394 H 0 0 0 0 0 0 -3.0191 -1.2393 -3.1114 H 0 0 0 0 0 0 -5.3089 -2.0069 -3.6462 H 0 0 0 0 0 0 -6.2596 -2.1736 0.5423 H 0 0 0 0 0 0 -4.0011 -1.4038 1.1139 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03987700 > 17_S_19_20_16_18 > -48.7195 > 9.90711e-05 > 1 > 17_S_19_20_16_18 > 17_S_19_20_16_18 > ZINC03987700-1891 $$$$ ZINC03987782 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.0355 -2.8954 7.5371 C 0 0 0 0 0 0 1.0365 -2.3267 8.8253 C 0 0 0 0 0 0 0.4598 -1.0598 9.0317 C 0 0 0 0 0 0 -0.1123 -0.3751 7.9457 C 0 0 0 0 0 0 -0.1273 -0.9258 6.6285 C 0 0 0 0 0 0 0.4601 -2.2019 6.4522 C 0 0 0 0 0 0 -0.7739 0.0362 5.7806 C 0 0 0 0 0 0 -1.1581 1.1023 6.5544 C 0 0 0 0 0 0 -0.7424 0.8538 7.8541 N 0 0 0 0 0 0 -0.9166 1.4800 8.6275 H 0 0 0 0 0 0 -1.0250 -0.1416 4.3391 C 0 0 0 0 0 0 -0.9039 0.7736 3.4398 N 0 0 0 0 0 0 -0.3532 1.9649 3.7796 N 0 0 0 0 0 0 -0.2953 3.0324 2.9713 C 0 0 0 0 0 0 -0.7775 3.0591 1.8408 O 0 0 0 0 0 0 0.4103 4.2712 3.5236 C 0 0 0 0 0 0 -0.5355 5.4813 3.6095 C 0 0 0 0 0 0 0.1722 6.7511 4.1053 C 0 0 0 0 0 0 -0.7921 7.9378 4.2495 C 0 0 0 0 0 0 -0.0800 9.2303 4.6841 C 0 0 0 0 0 0 -1.0622 10.3852 4.8814 C 0 0 0 0 0 0 -1.9531 10.2903 5.7231 O 0 0 0 0 0 0 -0.8910 11.4585 4.0973 N 0 0 0 0 0 0 -1.6421 12.5853 4.1634 N 0 0 0 0 0 0 -1.4776 13.5028 3.2735 C 0 0 0 0 0 0 -0.6523 13.3785 2.0585 C 0 0 0 0 0 0 -0.5916 12.2971 1.2160 C 0 0 0 0 0 0 0.2833 12.6109 0.1865 N 0 0 0 0 0 0 0.4935 11.9870 -0.5797 H 0 0 0 0 0 0 0.7755 13.8965 0.3299 C 0 0 0 0 0 0 0.1820 14.4161 1.5200 C 0 0 0 0 0 0 0.5227 15.7394 1.8903 C 0 0 0 0 0 0 1.4133 16.5076 1.1120 C 0 0 0 0 0 0 1.9846 15.9679 -0.0565 C 0 0 0 0 0 0 1.6645 14.6554 -0.4505 C 0 0 0 0 0 0 1.4793 -3.8692 7.3799 H 0 0 0 0 0 0 1.4789 -2.8638 9.6532 H 0 0 0 0 0 0 0.4573 -0.6229 10.0187 H 0 0 0 0 0 0 0.4704 -2.6496 5.4698 H 0 0 0 0 0 0 -1.7056 1.9975 6.2872 H 0 0 0 0 0 0 -1.3381 -1.1342 4.0134 H 0 0 0 0 0 0 0.0445 2.0002 4.7063 H 0 0 0 0 0 0 0.8396 4.0571 4.5028 H 0 0 0 0 0 0 1.2448 4.4983 2.8594 H 0 0 0 0 0 0 -0.9757 5.6713 2.6286 H 0 0 0 0 0 0 -1.3678 5.2427 4.2735 H 0 0 0 0 0 0 0.6476 6.5542 5.0674 H 0 0 0 0 0 0 0.9731 7.0113 3.4117 H 0 0 0 0 0 0 -1.3059 8.1096 3.3024 H 0 0 0 0 0 0 -1.5692 7.6874 4.9744 H 0 0 0 0 0 0 0.4346 9.0701 5.6320 H 0 0 0 0 0 0 0.6842 9.5036 3.9560 H 0 0 0 0 0 0 -0.1529 11.4797 3.4096 H 0 0 0 0 0 0 -1.9877 14.4545 3.4261 H 0 0 0 0 0 0 -1.1122 11.3486 1.2590 H 0 0 0 0 0 0 0.0959 16.1659 2.7856 H 0 0 0 0 0 0 1.6603 17.5165 1.4135 H 0 0 0 0 0 0 2.6665 16.5622 -0.6493 H 0 0 0 0 0 0 2.0990 14.2406 -1.3473 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03987782 > 25.1073 > 8.72544e-05 > 1 > ZINC03987782-1892 $$$$ ZINC03987783 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.7493 20.9485 -0.8164 C 0 0 0 0 0 0 6.4032 20.1230 -1.7513 C 0 0 0 0 0 0 5.9496 18.8076 -1.9616 C 0 0 0 0 0 0 4.8453 18.3322 -1.2337 C 0 0 0 0 0 0 4.1630 19.1453 -0.2788 C 0 0 0 0 0 0 4.6423 20.4639 -0.0892 C 0 0 0 0 0 0 3.1060 18.3446 0.2728 C 0 0 0 0 0 0 3.1300 17.1180 -0.3418 C 0 0 0 0 0 0 4.1897 17.1132 -1.2365 N 0 0 0 0 0 0 4.4172 16.3287 -1.8310 H 0 0 0 0 0 0 2.1351 18.8052 1.2819 C 0 0 0 0 0 0 1.6988 18.1076 2.2738 N 0 0 0 0 0 0 2.2709 16.9075 2.5393 N 0 0 0 0 0 0 1.8138 16.0318 3.4449 C 0 0 0 0 0 0 0.7937 16.2054 4.1083 O 0 0 0 0 0 0 2.6284 14.7516 3.6286 C 0 0 0 0 0 0 1.8516 13.5077 3.1652 C 0 0 0 0 0 0 2.6359 12.2054 3.3848 C 0 0 0 0 0 0 1.8899 10.9762 2.8443 C 0 0 0 0 0 0 2.6475 9.6618 3.1030 C 0 0 0 0 0 0 1.9349 8.4537 2.4921 C 0 0 0 0 0 0 1.6331 8.4622 1.2999 O 0 0 0 0 0 0 1.6795 7.4249 3.3140 N 0 0 0 0 0 0 1.0628 6.2857 2.9221 N 0 0 0 0 0 0 0.8598 5.3827 3.8116 C 0 0 0 0 0 0 0.2007 4.1121 3.4899 C 0 0 0 0 0 0 -0.0408 3.1166 4.3995 C 0 0 0 0 0 0 -0.6746 2.0774 3.7348 N 0 0 0 0 0 0 -0.9637 1.2196 4.1810 H 0 0 0 0 0 0 -0.8524 2.3806 2.3964 C 0 0 0 0 0 0 -0.2998 3.6840 2.2072 C 0 0 0 0 0 0 -0.3629 4.2236 0.8985 C 0 0 0 0 0 0 -0.9451 3.5031 -0.1648 C 0 0 0 0 0 0 -1.4809 2.2200 0.0546 C 0 0 0 0 0 0 -1.4346 1.6548 1.3422 C 0 0 0 0 0 0 6.0993 21.9592 -0.6557 H 0 0 0 0 0 0 7.2512 20.5005 -2.3061 H 0 0 0 0 0 0 6.4476 18.1737 -2.6795 H 0 0 0 0 0 0 4.1538 21.1077 0.6266 H 0 0 0 0 0 0 2.4708 16.2666 -0.2267 H 0 0 0 0 0 0 1.7595 19.8233 1.1739 H 0 0 0 0 0 0 3.1033 16.7061 2.0055 H 0 0 0 0 0 0 2.8722 14.6640 4.6878 H 0 0 0 0 0 0 3.5766 14.8277 3.0957 H 0 0 0 0 0 0 1.6025 13.6108 2.1079 H 0 0 0 0 0 0 0.8994 13.4527 3.6967 H 0 0 0 0 0 0 2.8313 12.0774 4.4505 H 0 0 0 0 0 0 3.6094 12.2779 2.8978 H 0 0 0 0 0 0 1.7231 11.0982 1.7723 H 0 0 0 0 0 0 0.8998 10.9179 3.2994 H 0 0 0 0 0 0 2.7874 9.5166 4.1744 H 0 0 0 0 0 0 3.6425 9.7140 2.6601 H 0 0 0 0 0 0 1.9431 7.4770 4.2849 H 0 0 0 0 0 0 1.1773 5.5418 4.8431 H 0 0 0 0 0 0 0.1842 3.0635 5.4559 H 0 0 0 0 0 0 0.0437 5.2083 0.7145 H 0 0 0 0 0 0 -0.9793 3.9413 -1.1528 H 0 0 0 0 0 0 -1.9262 1.6730 -0.7648 H 0 0 0 0 0 0 -1.8448 0.6718 1.5141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03987783 > 23.2987 > 9.85574e-05 > 1 > ZINC03987783-1893 $$$$ ZINC03987856 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.6840 -1.4590 -2.7192 C 0 0 0 0 0 0 -1.5093 -1.8003 -2.0215 C 0 0 0 0 0 0 -0.7015 -0.7870 -1.4729 C 0 0 0 0 0 0 -1.0785 0.5581 -1.6276 C 0 0 0 0 0 0 -2.2628 0.9349 -2.3311 C 0 0 0 0 0 0 -3.0547 -0.1068 -2.8720 C 0 0 0 0 0 0 -2.3276 2.3698 -2.3042 C 0 0 0 0 0 0 -1.2536 2.8326 -1.5864 C 0 0 0 0 0 0 -0.4966 1.7383 -1.2012 N 0 0 0 0 0 0 0.3565 1.8234 -0.6655 H 0 0 0 0 0 0 -3.4048 3.1779 -2.9039 C 0 0 0 0 0 0 -3.2469 4.2950 -3.5281 N 0 0 0 0 0 0 -1.9906 4.7154 -3.8151 N 0 0 0 0 0 0 -1.6801 5.9567 -4.2106 C 0 0 0 0 0 0 -2.5106 6.8507 -4.3645 O 0 0 0 0 0 0 -0.1930 6.2753 -4.3628 C 0 0 0 0 0 0 0.3035 7.1753 -3.2123 C 0 0 0 0 0 0 0.2237 6.4480 -1.8705 C 0 0 0 0 0 0 0.9826 5.5072 -1.6433 O 0 0 0 0 0 0 -0.7524 6.8309 -1.0371 N 0 0 0 0 0 0 -1.0328 6.2259 0.1431 N 0 0 0 0 0 0 -2.1473 6.4938 0.7335 C 0 0 0 0 0 0 -3.2540 7.2821 0.1617 C 0 0 0 0 0 0 -3.7362 7.2135 -1.1212 C 0 0 0 0 0 0 -4.7853 8.1117 -1.2295 N 0 0 0 0 0 0 -5.3006 8.2513 -2.0879 H 0 0 0 0 0 0 -5.0230 8.7441 -0.0226 C 0 0 0 0 0 0 -4.0590 8.2212 0.8922 C 0 0 0 0 0 0 -4.0941 8.7100 2.2207 C 0 0 0 0 0 0 -5.0437 9.6741 2.6180 C 0 0 0 0 0 0 -5.9810 10.1731 1.6930 C 0 0 0 0 0 0 -5.9710 9.7064 0.3654 C 0 0 0 0 0 0 -3.3031 -2.2390 -3.1411 H 0 0 0 0 0 0 -1.2295 -2.8387 -1.9080 H 0 0 0 0 0 0 0.1991 -1.0441 -0.9363 H 0 0 0 0 0 0 -3.9554 0.1388 -3.4139 H 0 0 0 0 0 0 -0.9683 3.8392 -1.3072 H 0 0 0 0 0 0 -4.4195 2.7898 -2.8078 H 0 0 0 0 0 0 -1.2610 4.0388 -3.6314 H 0 0 0 0 0 0 0.3924 5.3557 -4.4114 H 0 0 0 0 0 0 -0.0501 6.7834 -5.3164 H 0 0 0 0 0 0 1.3424 7.4558 -3.3857 H 0 0 0 0 0 0 -0.2665 8.1051 -3.1783 H 0 0 0 0 0 0 -1.3953 7.5651 -1.3045 H 0 0 0 0 0 0 -2.2913 6.1087 1.7435 H 0 0 0 0 0 0 -3.4338 6.5993 -1.9603 H 0 0 0 0 0 0 -3.3789 8.3413 2.9402 H 0 0 0 0 0 0 -5.0523 10.0346 3.6376 H 0 0 0 0 0 0 -6.7064 10.9127 2.0028 H 0 0 0 0 0 0 -6.6885 10.0849 -0.3466 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03987856 > -4.8174 > 0.000186563 > 1 > ZINC03987856-1894 $$$$ ZINC03987857 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.9620 8.6663 -5.0359 C 0 0 0 0 0 0 -3.3051 8.5165 -4.6419 C 0 0 0 0 0 0 -3.6063 8.0622 -3.3448 C 0 0 0 0 0 0 -2.5605 7.7654 -2.4529 C 0 0 0 0 0 0 -1.1885 7.9135 -2.8184 C 0 0 0 0 0 0 -0.9195 8.3657 -4.1353 C 0 0 0 0 0 0 -0.4095 7.5526 -1.6598 C 0 0 0 0 0 0 -1.2700 7.1797 -0.6620 C 0 0 0 0 0 0 -2.5633 7.3134 -1.1453 N 0 0 0 0 0 0 -3.3886 7.1313 -0.5937 H 0 0 0 0 0 0 1.0481 7.6224 -1.5147 C 0 0 0 0 0 0 1.7760 8.1482 -2.4316 N 0 0 0 0 0 0 3.0913 8.3249 -2.1788 N 0 0 0 0 0 0 3.8244 9.2421 -2.8256 C 0 0 0 0 0 0 3.4163 9.8725 -3.7999 O 0 0 0 0 0 0 5.1809 9.5938 -2.2239 C 0 0 0 0 0 0 5.1024 10.9531 -1.4984 C 0 0 0 0 0 0 4.3374 10.8228 -0.1825 C 0 0 0 0 0 0 4.8573 10.2207 0.7547 O 0 0 0 0 0 0 3.0897 11.3150 -0.1478 N 0 0 0 0 0 0 2.2836 11.2250 0.9343 N 0 0 0 0 0 0 1.0014 11.3152 0.8291 C 0 0 0 0 0 0 0.1718 11.3624 -0.3951 C 0 0 0 0 0 0 0.5309 11.1406 -1.7035 C 0 0 0 0 0 0 -0.6141 11.2061 -2.4800 N 0 0 0 0 0 0 -0.6282 10.9886 -3.4680 H 0 0 0 0 0 0 -1.7273 11.4577 -1.7049 C 0 0 0 0 0 0 -1.2527 11.5720 -0.3643 C 0 0 0 0 0 0 -2.2188 11.8293 0.6404 C 0 0 0 0 0 0 -3.5870 11.9614 0.3236 C 0 0 0 0 0 0 -4.0240 11.8340 -1.0088 C 0 0 0 0 0 0 -3.0891 11.5796 -2.0284 C 0 0 0 0 0 0 -1.7283 9.0058 -6.0358 H 0 0 0 0 0 0 -4.1020 8.7448 -5.3361 H 0 0 0 0 0 0 -4.6343 7.9457 -3.0379 H 0 0 0 0 0 0 0.1077 8.4818 -4.4506 H 0 0 0 0 0 0 -1.0702 6.8584 0.3511 H 0 0 0 0 0 0 1.4939 7.2542 -0.5893 H 0 0 0 0 0 0 3.4485 7.8967 -1.3363 H 0 0 0 0 0 0 5.5263 8.8058 -1.5526 H 0 0 0 0 0 0 5.9073 9.6505 -3.0347 H 0 0 0 0 0 0 6.1087 11.3025 -1.2675 H 0 0 0 0 0 0 4.6513 11.7164 -2.1346 H 0 0 0 0 0 0 2.6748 11.7400 -0.9636 H 0 0 0 0 0 0 0.4481 11.3350 1.7682 H 0 0 0 0 0 0 1.4740 10.8871 -2.1662 H 0 0 0 0 0 0 -1.9044 11.9258 1.6680 H 0 0 0 0 0 0 -4.3057 12.1593 1.1070 H 0 0 0 0 0 0 -5.0740 11.9303 -1.2480 H 0 0 0 0 0 0 -3.4144 11.4672 -3.0518 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03987857 > -4.50426 > 0.00011754 > 1 > ZINC03987857-1895 $$$$ ZINC03987858 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.5391 12.0319 0.3369 C 0 0 0 0 0 0 -4.0145 11.8385 -0.9741 C 0 0 0 0 0 0 -3.1085 11.5411 -2.0081 C 0 0 0 0 0 0 -1.7369 11.4427 -1.7203 C 0 0 0 0 0 0 -1.2235 11.6236 -0.4014 C 0 0 0 0 0 0 -2.1612 11.9229 0.6184 C 0 0 0 0 0 0 0.2008 11.4199 -0.4650 C 0 0 0 0 0 0 0.5229 11.1410 -1.7721 C 0 0 0 0 0 0 -0.6453 11.1616 -2.5158 N 0 0 0 0 0 0 -0.6874 10.8986 -3.4918 H 0 0 0 0 0 0 1.0671 11.4399 0.7343 C 0 0 0 0 0 0 2.3525 11.3634 0.8052 N 0 0 0 0 0 0 3.1254 11.4040 -0.3036 N 0 0 0 0 0 0 4.3752 10.9181 -0.3512 C 0 0 0 0 0 0 4.9258 10.3620 0.5968 O 0 0 0 0 0 0 5.0995 10.9867 -1.6945 C 0 0 0 0 0 0 5.1639 9.5939 -2.3548 C 0 0 0 0 0 0 3.7920 9.2084 -2.8980 C 0 0 0 0 0 0 3.3527 9.7848 -3.8919 O 0 0 0 0 0 0 3.0838 8.3194 -2.1873 N 0 0 0 0 0 0 1.7632 8.1231 -2.3937 N 0 0 0 0 0 0 1.0651 7.6382 -1.4321 C 0 0 0 0 0 0 -0.3953 7.5525 -1.5321 C 0 0 0 0 0 0 -1.2248 7.2279 -0.4919 C 0 0 0 0 0 0 -2.5322 7.3324 -0.9433 N 0 0 0 0 0 0 -3.3402 7.1753 -0.3593 H 0 0 0 0 0 0 -2.5697 7.7199 -2.2709 C 0 0 0 0 0 0 -1.2096 7.8554 -2.6831 C 0 0 0 0 0 0 -0.9813 8.2448 -4.0273 C 0 0 0 0 0 0 -2.0511 8.4978 -4.9105 C 0 0 0 0 0 0 -3.3814 8.3619 -4.4707 C 0 0 0 0 0 0 -3.6425 7.9693 -3.1451 C 0 0 0 0 0 0 -4.2355 12.2628 1.1312 H 0 0 0 0 0 0 -5.0718 11.9173 -1.1861 H 0 0 0 0 0 0 -3.4633 11.3783 -3.0149 H 0 0 0 0 0 0 -1.8171 12.0699 1.6304 H 0 0 0 0 0 0 1.4540 10.8735 -2.2509 H 0 0 0 0 0 0 0.5419 11.5034 1.6876 H 0 0 0 0 0 0 2.6838 11.7866 -1.1264 H 0 0 0 0 0 0 6.1104 11.3511 -1.5115 H 0 0 0 0 0 0 4.6253 11.7161 -2.3533 H 0 0 0 0 0 0 5.5330 8.8409 -1.6565 H 0 0 0 0 0 0 5.8656 9.6137 -3.1887 H 0 0 0 0 0 0 3.4674 7.9348 -1.3354 H 0 0 0 0 0 0 1.5394 7.3183 -0.5029 H 0 0 0 0 0 0 -0.9940 6.9587 0.5297 H 0 0 0 0 0 0 0.0356 8.3494 -4.3778 H 0 0 0 0 0 0 -1.8483 8.7897 -5.9319 H 0 0 0 0 0 0 -4.1993 8.5534 -5.1515 H 0 0 0 0 0 0 -4.6605 7.8639 -2.8029 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03987858 > -4.49339 > 9.72485e-05 > 1 > ZINC03987858-1896 $$$$ ZINC03987900 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.7823 -3.5956 -5.2933 C 0 0 0 0 0 0 0.3916 -2.8747 -5.5687 C 0 0 0 0 0 0 1.0529 -2.1951 -4.5295 C 0 0 0 0 0 0 0.5616 -2.2213 -3.2076 C 0 0 0 0 0 0 -0.6370 -2.9574 -2.9264 C 0 0 0 0 0 0 -1.2868 -3.6320 -3.9806 C 0 0 0 0 0 0 -1.1689 -3.0235 -1.6785 N 0 0 0 0 0 0 -0.5107 -2.3822 -0.7015 C 0 0 0 0 0 0 -0.8330 -2.2692 0.6856 C 0 0 0 0 0 0 0.1864 -1.4946 1.1928 C 0 0 0 0 0 0 1.0759 -1.0837 0.1908 N 0 0 0 0 0 0 0.6693 -1.6594 -1.0079 C 0 0 0 0 0 0 1.2338 -1.5465 -2.2438 N 0 0 0 0 0 0 2.1508 -0.2498 0.4863 N 0 0 0 0 0 0 1.9877 1.0112 0.5542 C 0 0 0 0 0 0 0.7534 1.7908 0.2956 C 0 0 0 0 0 0 0.0239 1.6553 -0.9099 C 0 0 0 0 0 0 -1.1568 2.3943 -1.1262 C 0 0 0 0 0 0 -1.6092 3.2859 -0.1358 C 0 0 0 0 0 0 -0.8795 3.4373 1.0533 C 0 0 0 0 0 0 0.2982 2.7020 1.2729 C 0 0 0 0 0 0 -1.3564 4.3136 1.9746 O 0 0 0 0 0 0 -2.7488 4.0216 -0.2962 O 0 0 0 0 0 0 0.3587 -1.1213 2.5299 N 0 0 0 0 0 0 -2.0083 -2.8767 1.3555 C 0 0 0 0 0 0 -2.4694 -3.9702 1.0328 O 0 0 0 0 0 0 -2.5660 -2.1293 2.3174 N 0 0 0 0 0 0 -3.7560 -2.4746 3.0847 C 0 0 0 0 0 0 -5.0333 -1.9722 2.3798 C 0 0 0 0 0 0 -5.6501 -0.9034 3.2916 C 0 0 0 0 0 0 -4.5282 -0.4819 4.2382 C 0 0 0 0 0 0 -3.7235 -1.7632 4.4448 C 0 0 0 0 0 0 -1.2961 -4.1226 -6.0844 H 0 0 0 0 0 0 0.7872 -2.8433 -6.5737 H 0 0 0 0 0 0 1.9562 -1.6439 -4.7456 H 0 0 0 0 0 0 -2.1884 -4.1892 -3.7713 H 0 0 0 0 0 0 2.8433 1.6175 0.8628 H 0 0 0 0 0 0 0.3721 0.9825 -1.6804 H 0 0 0 0 0 0 -1.6995 2.2681 -2.0513 H 0 0 0 0 0 0 0.8377 2.8292 2.2003 H 0 0 0 0 0 0 -2.1491 4.6754 1.5938 H 0 0 0 0 0 0 -3.1877 3.8528 -1.1165 H 0 0 0 0 0 0 1.2529 -0.7082 2.7624 H 0 0 0 0 0 0 -0.0478 -1.6480 3.2907 H 0 0 0 0 0 0 -2.1205 -1.2415 2.5007 H 0 0 0 0 0 0 -3.7934 -3.5564 3.2335 H 0 0 0 0 0 0 -4.8080 -1.5505 1.3988 H 0 0 0 0 0 0 -5.7362 -2.7894 2.2120 H 0 0 0 0 0 0 -6.4661 -1.3429 3.8672 H 0 0 0 0 0 0 -6.0605 -0.0627 2.7310 H 0 0 0 0 0 0 -4.9019 -0.0633 5.1735 H 0 0 0 0 0 0 -3.9044 0.2750 3.7601 H 0 0 0 0 0 0 -4.2270 -2.3851 5.1868 H 0 0 0 0 0 0 -2.7155 -1.5750 4.8170 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03987900 > 61.1001 > 0.000144089 > 1 > ZINC03987900-1897 $$$$ ZINC03987956 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.2777 14.4178 -1.3903 C 0 0 0 0 0 0 2.4636 13.1602 -1.1689 C 0 0 0 0 0 0 2.7787 12.2907 -0.1058 C 0 0 0 0 0 0 2.0236 11.1200 0.0974 C 0 0 0 0 0 0 0.9475 10.8018 -0.7573 C 0 0 0 0 0 0 0.6432 11.6730 -1.8261 C 0 0 0 0 0 0 1.3943 12.8462 -2.0309 C 0 0 0 0 0 0 0.1582 9.5932 -0.5367 C 0 0 0 0 0 0 0.4724 8.2579 -0.4928 C 0 0 0 0 0 0 -0.7080 7.5399 -0.2586 N 0 0 0 0 0 0 -1.6983 8.3654 -0.1446 N 0 0 0 0 0 0 -1.2101 9.6189 -0.3061 N 0 0 0 0 0 0 -2.0802 10.7295 -0.2039 C 0 0 0 0 0 0 -3.3466 10.8010 -0.8598 C 0 0 0 0 0 0 -3.9368 11.9330 -0.5853 N 0 0 0 0 0 0 -3.0387 12.6049 0.2601 O 0 0 0 0 0 0 -1.8879 11.8300 0.4820 N 0 0 0 0 0 0 -3.9453 9.8569 -1.7082 N 0 0 0 0 0 0 1.8106 7.6125 -0.6730 C 0 0 0 0 0 0 2.8390 8.2315 -0.9400 O 0 0 0 0 0 0 1.7666 6.2845 -0.5035 N 0 0 0 0 0 0 2.8325 5.4516 -0.6010 N 0 0 0 0 0 0 2.6114 4.1998 -0.4165 C 0 0 0 0 0 0 3.6331 3.1644 -0.4752 C 0 0 0 0 0 0 3.3205 1.8624 -0.2793 C 0 0 0 0 0 0 1.9964 1.2541 -0.0672 C 0 0 0 0 0 0 1.7706 0.4731 1.0847 C 0 0 0 0 0 0 0.5149 -0.1258 1.3052 C 0 0 0 0 0 0 -0.5216 0.0443 0.3675 C 0 0 0 0 0 0 -0.2987 0.8089 -0.7935 C 0 0 0 0 0 0 0.9573 1.4078 -1.0118 C 0 0 0 0 0 0 5.0605 3.6151 -0.7498 C 0 0 0 0 0 0 4.1255 14.2058 -2.0421 H 0 0 0 0 0 0 2.6729 15.1975 -1.8540 H 0 0 0 0 0 0 3.6588 14.8055 -0.4452 H 0 0 0 0 0 0 3.6026 12.5136 0.5564 H 0 0 0 0 0 0 2.2802 10.4595 0.9128 H 0 0 0 0 0 0 -0.1695 11.4442 -2.4995 H 0 0 0 0 0 0 1.1477 13.5010 -2.8540 H 0 0 0 0 0 0 -3.5072 8.9732 -1.9231 H 0 0 0 0 0 0 -4.8545 10.0377 -2.1065 H 0 0 0 0 0 0 0.8672 5.8785 -0.2847 H 0 0 0 0 0 0 1.6069 3.8409 -0.1911 H 0 0 0 0 0 0 4.1310 1.1478 -0.3082 H 0 0 0 0 0 0 2.5615 0.3366 1.8085 H 0 0 0 0 0 0 0.3484 -0.7184 2.1933 H 0 0 0 0 0 0 -1.4838 -0.4181 0.5351 H 0 0 0 0 0 0 -1.0890 0.9297 -1.5203 H 0 0 0 0 0 0 1.1252 1.9781 -1.9143 H 0 0 0 0 0 0 5.1234 4.1277 -1.7109 H 0 0 0 0 0 0 5.4016 4.3036 0.0248 H 0 0 0 0 0 0 5.7510 2.7718 -0.7754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03987956 > 43.0819 > 0.000104636 > 1 > ZINC03987956-1898 $$$$ ZINC03988592 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.7164 3.4733 -4.3989 C 0 0 0 0 0 0 -2.7851 4.4634 -3.9664 C 0 0 0 0 0 0 -3.5600 5.1072 -4.9525 C 0 0 0 0 0 0 -4.5678 6.0404 -4.6120 C 0 0 0 0 0 0 -4.8082 6.3050 -3.2344 C 0 0 0 0 0 0 -4.0320 5.6577 -2.2495 C 0 0 0 0 0 0 -3.0101 4.7461 -2.5998 C 0 0 0 0 0 0 -2.2322 4.0552 -1.6290 N 0 0 0 0 0 0 -1.9490 4.4109 -0.3665 C 0 0 0 0 0 0 -2.3055 5.4587 0.1756 O 0 0 0 0 0 0 -1.0938 3.4329 0.4430 C 0 0 0 0 0 0 -0.8427 3.9606 1.7742 N 0 0 0 0 0 0 -0.2274 3.3999 2.8259 C 0 0 0 0 0 0 0.3651 2.1212 2.7417 C 0 0 0 0 0 0 1.0037 1.5557 3.8651 C 0 0 0 0 0 0 1.0535 2.2637 5.0873 C 0 0 0 0 0 0 0.4605 3.5435 5.1708 C 0 0 0 0 0 0 -0.1739 4.1065 4.0445 C 0 0 0 0 0 0 1.7112 1.6786 6.2552 C 0 0 0 0 0 0 2.9032 1.0938 6.1357 N 0 0 0 0 0 0 -5.8762 7.2840 -2.7640 C 0 0 0 0 0 0 -5.3832 6.6640 -5.7054 C 0 0 0 0 0 0 -6.5740 6.9539 -5.5906 O 0 0 0 0 0 0 -4.6747 6.9707 -7.0375 C 0 0 0 0 0 0 -5.0789 5.9553 -8.1216 C 0 0 0 0 0 0 -4.9548 8.4133 -7.4969 C 0 0 0 0 0 0 -1.9600 2.4707 -4.0471 H 0 0 0 0 0 0 -1.6276 3.4320 -5.4850 H 0 0 0 0 0 0 -0.7435 3.7618 -3.9999 H 0 0 0 0 0 0 -3.3799 4.8635 -5.9889 H 0 0 0 0 0 0 -4.2442 5.8671 -1.2118 H 0 0 0 0 0 0 -1.7954 3.2109 -1.9572 H 0 0 0 0 0 0 -1.6163 2.4777 0.5131 H 0 0 0 0 0 0 -0.1473 3.2681 -0.0737 H 0 0 0 0 0 0 -1.2859 4.8752 1.8618 H 0 0 0 0 0 0 0.3308 1.5645 1.8162 H 0 0 0 0 0 0 1.4376 0.5690 3.7796 H 0 0 0 0 0 0 0.4977 4.1126 6.0896 H 0 0 0 0 0 0 -0.6196 5.0893 4.1213 H 0 0 0 0 0 0 1.5437 1.3555 8.2929 H 0 0 0 0 0 0 3.3692 1.1328 5.2382 H 0 0 0 0 0 0 3.3903 0.6585 6.9045 H 0 0 0 0 0 0 -5.7921 8.2364 -3.2883 H 0 0 0 0 0 0 -6.8719 6.8771 -2.9442 H 0 0 0 0 0 0 -5.7908 7.4917 -1.6972 H 0 0 0 0 0 0 -3.6010 6.8933 -6.8696 H 0 0 0 0 0 0 -4.5138 6.1167 -9.0397 H 0 0 0 0 0 0 -4.9008 4.9285 -7.8014 H 0 0 0 0 0 0 -6.1389 6.0419 -8.3655 H 0 0 0 0 0 0 -4.6923 9.1332 -6.7206 H 0 0 0 0 0 0 -4.3749 8.6624 -8.3856 H 0 0 0 0 0 0 -6.0092 8.5587 -7.7371 H 0 0 0 0 0 0 1.1256 1.7239 7.4519 N 0 3 0 0 0 0 0.1912 2.1080 7.5146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 53 2 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 40 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03988592 > 7.27895 > 9.83526e-05 > 1 > ZINC03988592-1899 $$$$ ZINC03990075 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.8785 10.3132 -3.0015 C 0 0 0 0 0 0 2.0504 8.9265 -3.1327 C 0 0 0 0 0 0 1.4921 8.0344 -2.1860 C 0 0 0 0 0 0 0.7457 8.5411 -1.0833 C 0 0 0 0 0 0 0.5806 9.9545 -0.9668 C 0 0 0 0 0 0 1.1447 10.8214 -1.9204 C 0 0 0 0 0 0 -0.1162 10.5508 0.0477 O 0 0 0 0 0 0 0.1510 7.6011 -0.0743 C 0 0 0 0 0 0 -0.5050 8.0194 0.8861 O 0 0 0 0 0 0 0.3777 6.1272 -0.2667 C 0 0 0 0 0 0 1.1288 5.6534 -1.3793 C 0 0 0 0 0 0 1.3401 4.2635 -1.5531 C 0 0 0 0 0 0 0.8138 3.3326 -0.6417 C 0 0 0 0 0 0 0.0796 3.7950 0.4624 C 0 0 0 0 0 0 -0.1460 5.1694 0.6529 C 0 0 0 0 0 0 -0.8849 5.5025 1.7538 O 0 0 0 0 0 0 1.0604 1.8485 -0.8307 C 0 0 0 0 0 0 -0.1092 1.0849 -0.5691 O 0 0 0 0 0 0 -0.0493 -0.2443 -0.5894 C 0 0 0 0 0 0 0.9478 -0.9216 -0.8345 O 0 0 0 0 0 0 -1.4086 -0.8599 -0.2492 C 0 0 2 0 0 0 -2.1698 -0.4658 -0.9242 H 0 0 0 0 0 0 -1.8091 -0.5714 1.2109 C 0 0 0 0 0 0 -3.0554 -1.3267 1.6311 C 0 0 0 0 0 0 -4.3264 -0.8972 1.1917 C 0 0 0 0 0 0 -5.4807 -1.6209 1.5495 C 0 0 0 0 0 0 -5.3675 -2.7766 2.3465 C 0 0 0 0 0 0 -4.1031 -3.2002 2.7943 C 0 0 0 0 0 0 -2.9483 -2.4760 2.4440 C 0 0 0 0 0 0 -6.4700 -3.4965 2.6919 O 0 0 0 0 0 0 1.7144 6.5767 -2.3917 C 0 0 0 0 0 0 2.3487 6.1452 -3.3543 O 0 0 0 0 0 0 2.3082 10.9882 -3.7283 H 0 0 0 0 0 0 2.6198 8.5529 -3.9739 H 0 0 0 0 0 0 1.0124 11.8898 -1.8197 H 0 0 0 0 0 0 -0.4808 9.9398 0.6788 H 0 0 0 0 0 0 1.9151 3.9048 -2.3972 H 0 0 0 0 0 0 -0.3201 3.0927 1.1794 H 0 0 0 0 0 0 -1.0031 6.4426 1.8627 H 0 0 0 0 0 0 1.8647 1.5433 -0.1591 H 0 0 0 0 0 0 1.3999 1.6605 -1.8505 H 0 0 0 0 0 0 -0.9928 -0.8107 1.8960 H 0 0 0 0 0 0 -1.9957 0.4971 1.3419 H 0 0 0 0 0 0 -4.4346 -0.0073 0.5869 H 0 0 0 0 0 0 -6.4495 -1.2814 1.2106 H 0 0 0 0 0 0 -4.0263 -4.0787 3.4208 H 0 0 0 0 0 0 -1.9922 -2.8114 2.8212 H 0 0 0 0 0 0 -7.2989 -3.0894 2.4868 H 0 0 0 0 0 0 -0.4433 -2.6233 0.0149 H 0 0 0 0 0 0 -2.0905 -2.7967 -0.1545 H 0 0 0 0 0 0 -1.2667 -2.3114 -0.4818 N 0 3 0 0 0 0 -1.1111 -2.4751 -1.4656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 51 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 49 51 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03990075 > 21_S_51_19_23_22 > 15.8104 > 0.00012758 > 1 > 21_S_51_19_23_22 > 21_S_51_19_23_22 > ZINC03990075-1900 $$$$ ZINC03990802 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.0412 8.0195 -0.1193 C 0 0 0 0 0 0 0.1040 8.7550 0.2185 C 0 0 0 0 0 0 1.2813 8.0791 0.5743 C 0 0 0 0 0 0 1.3222 6.6693 0.5995 C 0 0 0 0 0 0 0.1622 5.8960 0.2690 C 0 0 0 0 0 0 -1.0068 6.6131 -0.0944 C 0 0 0 0 0 0 0.1264 4.4022 0.2841 C 0 0 0 0 0 0 -1.0294 3.6004 0.1514 C 0 0 0 0 0 0 -0.9474 2.1894 0.1685 C 0 0 0 0 0 0 0.3309 1.5858 0.3308 C 0 0 0 0 0 0 1.4688 2.4232 0.4781 C 0 0 0 0 0 0 2.7285 1.9812 0.6631 N 0 0 0 0 0 0 0.4682 0.1323 0.3645 C 0 0 0 0 0 0 0.5862 -1.0164 0.3886 N 0 0 0 0 0 0 -2.2027 1.4189 0.0436 C 0 0 0 0 0 0 -3.1947 1.5296 1.0415 C 0 0 0 0 0 0 -4.3935 0.8013 0.9442 C 0 0 0 0 0 0 -4.6168 -0.0453 -0.1557 C 0 0 0 0 0 0 -3.6495 -0.1662 -1.1748 C 0 0 0 0 0 0 -2.4442 0.5733 -1.0648 C 0 0 0 0 0 0 -3.9534 -1.0609 -2.2416 N 0 0 0 0 0 0 -3.3349 -1.2333 -3.4242 C 0 0 0 0 0 0 -2.3540 -0.5960 -3.7975 O 0 0 0 0 0 0 -3.9282 -2.3008 -4.3539 C 0 0 0 0 0 0 -3.2164 -2.3517 -5.7303 C 0 0 0 0 0 0 -3.6701 -4.7185 -6.3672 C 0 0 0 0 0 0 -4.4363 -5.6279 -7.3445 C 0 0 0 0 0 0 -4.0231 -5.3551 -8.7965 C 0 0 0 0 0 0 -4.1825 -3.8641 -9.1199 C 0 0 0 0 0 0 -3.4203 -2.9922 -8.1065 C 0 0 0 0 0 0 2.5190 6.0957 0.9485 O 0 0 0 0 0 0 -1.9480 8.5382 -0.3998 H 0 0 0 0 0 0 0.0810 9.8361 0.2007 H 0 0 0 0 0 0 2.1541 8.6654 0.8251 H 0 0 0 0 0 0 -1.9144 6.1049 -0.3744 H 0 0 0 0 0 0 -2.0048 4.0516 0.0407 H 0 0 0 0 0 0 2.9538 0.9968 0.7428 H 0 0 0 0 0 0 3.5068 2.6109 0.8030 H 0 0 0 0 0 0 -3.0397 2.1698 1.8996 H 0 0 0 0 0 0 -5.1440 0.8880 1.7185 H 0 0 0 0 0 0 -5.5452 -0.5976 -0.2025 H 0 0 0 0 0 0 -1.6764 0.4971 -1.8191 H 0 0 0 0 0 0 -4.7717 -1.6297 -2.0843 H 0 0 0 0 0 0 -3.8554 -3.2596 -3.8404 H 0 0 0 0 0 0 -4.9887 -2.0826 -4.4872 H 0 0 0 0 0 0 -3.2243 -1.3438 -6.1518 H 0 0 0 0 0 0 -2.1637 -2.6149 -5.6044 H 0 0 0 0 0 0 -2.6075 -4.9700 -6.3830 H 0 0 0 0 0 0 -4.0229 -4.9229 -5.3562 H 0 0 0 0 0 0 -5.5121 -5.4805 -7.2332 H 0 0 0 0 0 0 -4.2509 -6.6761 -7.1014 H 0 0 0 0 0 0 -4.6253 -5.9567 -9.4804 H 0 0 0 0 0 0 -2.9873 -5.6624 -8.9539 H 0 0 0 0 0 0 -5.2411 -3.5982 -9.1266 H 0 0 0 0 0 0 -3.8177 -3.6664 -10.1300 H 0 0 0 0 0 0 -3.5923 -1.9412 -8.3464 H 0 0 0 0 0 0 -2.3458 -3.1621 -8.2035 H 0 0 0 0 0 0 3.1586 6.7538 1.1950 H 0 0 0 0 0 0 1.2992 3.7586 0.4409 N 0 3 0 0 0 0 2.0882 4.4159 0.5698 H 0 0 0 0 0 0 -3.8527 -3.2787 -6.7092 N 0 3 0 0 0 0 -4.8468 -3.0961 -6.6934 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 59 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 59 2 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 3 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 61 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 61 62 1 0 0 0 M CHG 2 59 1 61 1 M END > ZINC03990802 > 103.393 > 6.20067e-05 > 1 > ZINC03990802-1901 $$$$ ZINC03991000 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 13.2076 -4.5991 0.8763 C 0 0 0 0 0 0 13.5758 -3.8268 -0.3935 C 0 0 0 0 0 0 12.6268 -2.7930 -0.6023 O 0 0 0 0 0 0 12.7519 -1.9798 -1.6702 C 0 0 0 0 0 0 13.6663 -2.0903 -2.4896 O 0 0 0 0 0 0 11.6721 -0.9450 -1.7475 C 0 0 0 0 0 0 10.6538 -0.8942 -0.7741 C 0 0 0 0 0 0 9.6609 0.0119 -0.7963 N 0 0 0 0 0 0 9.6832 0.8731 -1.8017 C 0 0 0 0 0 0 10.5776 0.9388 -2.7758 N 0 0 0 0 0 0 11.5656 0.0393 -2.7542 C 0 0 0 0 0 0 12.4230 0.1747 -3.7696 N 0 0 0 0 0 0 8.3972 2.0949 -1.8744 S 0 0 0 0 0 0 7.3048 1.5489 -0.5322 C 0 0 0 0 0 0 6.0603 2.3865 -0.3858 C 0 0 0 0 0 0 6.2041 3.6645 0.2948 N 0 0 0 0 0 0 5.1314 4.3824 0.3905 C 0 0 0 0 0 0 3.9304 3.9278 -0.1267 N 0 0 0 0 0 0 3.0841 4.4694 -0.0672 H 0 0 0 0 0 0 3.8042 2.6961 -0.7666 C 0 0 0 0 0 0 2.6601 2.2991 -1.2311 N 0 0 0 0 0 0 1.5382 3.1201 -1.0941 C 0 0 0 0 0 0 1.2276 4.0704 -2.0904 C 0 0 0 0 0 0 0.0972 4.8990 -1.9497 C 0 0 0 0 0 0 -0.7312 4.7751 -0.8186 C 0 0 0 0 0 0 -0.4322 3.8199 0.1709 C 0 0 0 0 0 0 0.6978 2.9904 0.0322 C 0 0 0 0 0 0 -1.8134 5.5754 -0.6814 F 0 0 0 0 0 0 4.9664 1.9156 -0.8790 N 0 0 0 0 0 0 5.1337 5.6170 1.0059 N 0 0 0 0 0 0 13.2073 -3.9440 1.7477 H 0 0 0 0 0 0 12.2171 -5.0463 0.7901 H 0 0 0 0 0 0 13.9215 -5.4017 1.0619 H 0 0 0 0 0 0 13.5870 -4.4986 -1.2532 H 0 0 0 0 0 0 14.5749 -3.3988 -0.2979 H 0 0 0 0 0 0 10.6131 -1.5874 0.0531 H 0 0 0 0 0 0 13.2042 -0.4590 -3.8809 H 0 0 0 0 0 0 12.2757 0.8844 -4.4699 H 0 0 0 0 0 0 7.8570 1.5762 0.4071 H 0 0 0 0 0 0 7.0263 0.5083 -0.7042 H 0 0 0 0 0 0 1.8535 4.1605 -2.9673 H 0 0 0 0 0 0 -0.1423 5.6258 -2.7117 H 0 0 0 0 0 0 -1.0767 3.7213 1.0317 H 0 0 0 0 0 0 0.9162 2.2497 0.7887 H 0 0 0 0 0 0 5.9866 6.0037 1.3875 H 0 0 0 0 0 0 4.3509 6.2442 1.1090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 29 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03991000 > -139.877 > 9.68358e-05 > 1 > ZINC03991000-1902 $$$$ ZINC03991273 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4081 -10.5808 0.5276 C 0 0 0 0 0 0 -0.2531 -10.3852 -0.4585 C 0 0 0 0 0 0 0.2189 -9.0504 -0.3649 O 0 0 0 0 0 0 1.2399 -8.6486 -1.1482 C 0 0 0 0 0 0 1.7952 -9.3960 -1.9562 O 0 0 0 0 0 0 1.6161 -7.2157 -0.9298 C 0 0 0 0 0 0 0.9199 -6.4239 0.0057 C 0 0 0 0 0 0 1.2147 -5.1334 0.2397 N 0 0 0 0 0 0 2.2117 -4.6276 -0.4695 C 0 0 0 0 0 0 2.9475 -5.2571 -1.3727 N 0 0 0 0 0 0 2.6560 -6.5403 -1.6053 C 0 0 0 0 0 0 3.4436 -7.1001 -2.5279 N 0 0 0 0 0 0 2.6457 -2.9284 -0.1940 S 0 0 0 0 0 0 1.3059 -2.3882 0.9044 C 0 0 0 0 0 0 1.3734 -0.9276 1.2705 C 0 0 0 0 0 0 2.3414 -0.5493 2.2892 N 0 0 0 0 0 0 2.4029 0.7116 2.5754 C 0 0 0 0 0 0 1.5753 1.6197 1.9382 N 0 0 0 0 0 0 1.6010 2.6076 2.1369 H 0 0 0 0 0 0 0.6444 1.2426 0.9722 C 0 0 0 0 0 0 -0.1190 2.1249 0.4056 N 0 0 0 0 0 0 0.0067 3.4678 0.7731 C 0 0 0 0 0 0 -0.7744 3.9926 1.8239 C 0 0 0 0 0 0 -0.6289 5.3383 2.2121 C 0 0 0 0 0 0 0.2939 6.1711 1.5467 C 0 0 0 0 0 0 1.0628 5.6530 0.4845 C 0 0 0 0 0 0 0.9167 4.3074 0.0968 C 0 0 0 0 0 0 0.4424 7.6217 1.9562 C 0 0 0 0 0 0 0.5776 -0.1236 0.6523 N 0 0 0 0 0 0 3.2825 1.2036 3.5173 N 0 0 0 0 0 0 -1.7916 -11.5999 0.4773 H 0 0 0 0 0 0 -1.0848 -10.3955 1.5522 H 0 0 0 0 0 0 -2.2322 -9.9023 0.3060 H 0 0 0 0 0 0 -0.5883 -10.5891 -1.4766 H 0 0 0 0 0 0 0.5566 -11.0810 -0.2334 H 0 0 0 0 0 0 0.1016 -6.8130 0.5935 H 0 0 0 0 0 0 3.3097 -8.0614 -2.8143 H 0 0 0 0 0 0 4.1505 -6.5531 -2.9936 H 0 0 0 0 0 0 1.3382 -2.9793 1.8196 H 0 0 0 0 0 0 0.3491 -2.6007 0.4255 H 0 0 0 0 0 0 -1.4892 3.3614 2.3330 H 0 0 0 0 0 0 -1.2359 5.7286 3.0162 H 0 0 0 0 0 0 1.7608 6.2860 -0.0443 H 0 0 0 0 0 0 1.5035 3.9183 -0.7236 H 0 0 0 0 0 0 -0.2507 8.2438 1.3894 H 0 0 0 0 0 0 0.2306 7.7515 3.0179 H 0 0 0 0 0 0 1.4556 7.9785 1.7691 H 0 0 0 0 0 0 3.9214 0.5884 4.0024 H 0 0 0 0 0 0 3.4019 2.1687 3.7840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 29 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03991273 > -138.34 > 0.000120468 > 1 > ZINC03991273-1903 $$$$ ZINC03991370 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.3013 -1.4068 7.6190 C 0 0 0 0 0 0 -3.1975 -0.8025 6.2341 C 0 0 0 0 0 0 -3.7966 0.4424 5.9576 C 0 0 0 0 0 0 -3.6991 1.0081 4.6717 C 0 0 0 0 0 0 -2.9920 0.3349 3.6463 C 0 0 0 0 0 0 -2.4007 -0.9148 3.9294 C 0 0 0 0 0 0 -2.4986 -1.4795 5.2154 C 0 0 0 0 0 0 -2.8556 0.8271 2.3203 N 0 0 0 0 0 0 -3.0785 2.0602 1.8323 C 0 0 0 0 0 0 -3.4546 3.0300 2.4865 O 0 0 0 0 0 0 -2.7919 2.2308 0.3449 C 0 0 0 0 0 0 -1.3497 2.2872 0.1095 N 0 0 0 0 0 0 -0.5570 3.4414 0.2599 C 0 0 0 0 0 0 -0.9385 4.7066 0.7449 C 0 0 0 0 0 0 0.0495 5.7118 0.8165 C 0 0 0 0 0 0 1.3796 5.4440 0.4146 C 0 0 0 0 0 0 1.7454 4.1669 -0.0676 C 0 0 0 0 0 0 0.7489 3.1683 -0.1427 C 0 0 0 0 0 0 0.7739 1.7641 -0.5781 C 0 0 0 0 0 0 1.7299 1.0341 -1.0473 N 0 0 0 0 0 0 2.9630 1.5631 -1.2497 N 0 0 0 0 0 0 4.0377 0.8598 -1.6314 C 0 0 0 0 0 0 4.0511 -0.3625 -1.7596 O 0 0 0 0 0 0 5.2873 1.6736 -1.8073 C 0 0 0 0 0 0 5.2432 2.9696 -2.3743 C 0 0 0 0 0 0 6.4266 3.7169 -2.5366 C 0 0 0 0 0 0 7.6648 3.1731 -2.1439 C 0 0 0 0 0 0 7.7188 1.8776 -1.5947 C 0 0 0 0 0 0 6.5358 1.1299 -1.4346 C 0 0 0 0 0 0 8.7885 3.8844 -2.2972 N 0 0 0 0 0 0 -0.6130 1.2720 -0.3726 C 0 0 0 0 0 0 -1.0178 0.1254 -0.5736 O 0 0 0 0 0 0 -4.2323 -1.1113 8.1037 H 0 0 0 0 0 0 -3.2784 -2.4959 7.5723 H 0 0 0 0 0 0 -2.4695 -1.0713 8.2387 H 0 0 0 0 0 0 -4.3369 0.9715 6.7292 H 0 0 0 0 0 0 -4.1819 1.9575 4.4972 H 0 0 0 0 0 0 -1.8606 -1.4519 3.1629 H 0 0 0 0 0 0 -2.0343 -2.4345 5.4146 H 0 0 0 0 0 0 -2.4906 0.1660 1.6482 H 0 0 0 0 0 0 -3.2603 3.1481 -0.0126 H 0 0 0 0 0 0 -3.2557 1.4166 -0.2149 H 0 0 0 0 0 0 -1.9512 4.9064 1.0684 H 0 0 0 0 0 0 -0.2127 6.6916 1.1909 H 0 0 0 0 0 0 2.1237 6.2250 0.4858 H 0 0 0 0 0 0 2.7698 3.9901 -0.3519 H 0 0 0 0 0 0 3.0632 2.5518 -1.0997 H 0 0 0 0 0 0 4.3086 3.3967 -2.7060 H 0 0 0 0 0 0 6.3752 4.7052 -2.9700 H 0 0 0 0 0 0 8.6617 1.4439 -1.2946 H 0 0 0 0 0 0 6.5851 0.1325 -1.0199 H 0 0 0 0 0 0 9.6882 3.4420 -2.1757 H 0 0 0 0 0 0 8.7905 4.7261 -2.8545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 M END > ZINC03991370 > 45.4472 > 9.85877e-05 > 1 > ZINC03991370-1904 $$$$ ZINC03991438 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.0099 -7.1741 -0.8466 C 0 0 0 0 0 0 4.5976 -7.3342 -0.3708 C 0 0 0 0 0 0 3.7367 -6.3435 0.0496 C 0 0 0 0 0 0 2.1935 -7.0054 0.5489 S 0 0 0 0 0 0 2.7877 -8.5990 0.1270 C 0 0 0 0 0 0 4.0323 -8.6145 -0.3334 N 0 0 0 0 0 0 2.0154 -9.7294 0.2630 N 0 0 0 0 0 0 3.9325 -4.8852 0.1818 C 0 0 0 0 0 0 5.0634 -4.4194 0.3133 O 0 0 0 0 0 0 2.8315 -4.1226 0.0877 N 0 0 0 0 0 0 2.8302 -2.7709 0.1780 N 0 0 0 0 0 0 1.7004 -2.1709 0.0570 C 0 0 0 0 0 0 1.5798 -0.7065 0.1418 C 0 0 0 0 0 0 2.7031 0.1138 0.3897 C 0 0 0 0 0 0 2.5573 1.5105 0.4678 C 0 0 0 0 0 0 1.2883 2.1022 0.3119 C 0 0 0 0 0 0 0.1553 1.2997 0.0405 C 0 0 0 0 0 0 0.3133 -0.1074 -0.0346 C 0 0 0 0 0 0 -1.0487 1.9480 -0.1446 O 0 0 0 0 0 0 -2.2268 1.1665 -0.2716 C 0 0 0 0 0 0 1.1747 3.4680 0.3706 O 0 0 0 0 0 0 0.6710 4.0496 1.4855 C 0 0 0 0 0 0 0.3634 3.4318 2.5087 O 0 0 0 0 0 0 0.5404 5.5312 1.3561 C 0 0 0 0 0 0 0.8809 6.2134 0.1618 C 0 0 0 0 0 0 0.7457 7.6132 0.0743 C 0 0 0 0 0 0 0.2692 8.3469 1.1767 C 0 0 0 0 0 0 -0.0732 7.6801 2.3677 C 0 0 0 0 0 0 0.0616 6.2806 2.4559 C 0 0 0 0 0 0 6.6548 -6.8199 -0.0422 H 0 0 0 0 0 0 6.4234 -8.1145 -1.2115 H 0 0 0 0 0 0 6.0719 -6.4494 -1.6585 H 0 0 0 0 0 0 1.2079 -9.7032 0.8655 H 0 0 0 0 0 0 2.4877 -10.6180 0.1937 H 0 0 0 0 0 0 1.9384 -4.5671 -0.0525 H 0 0 0 0 0 0 0.7894 -2.7468 -0.1153 H 0 0 0 0 0 0 3.6841 -0.3221 0.5220 H 0 0 0 0 0 0 3.4216 2.1302 0.6567 H 0 0 0 0 0 0 -0.5331 -0.7454 -0.2354 H 0 0 0 0 0 0 -3.0901 1.8285 -0.3395 H 0 0 0 0 0 0 -2.2063 0.5590 -1.1772 H 0 0 0 0 0 0 -2.3741 0.5217 0.5959 H 0 0 0 0 0 0 1.2469 5.6744 -0.7003 H 0 0 0 0 0 0 1.0076 8.1244 -0.8409 H 0 0 0 0 0 0 0.1657 9.4203 1.1087 H 0 0 0 0 0 0 -0.4399 8.2412 3.2152 H 0 0 0 0 0 0 -0.2055 5.7808 3.3770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03991438 > 2.75448 > 7.1944e-05 > 1 > ZINC03991438-1905 $$$$ ZINC03992027 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3355 -0.8904 -6.4324 C 0 0 0 0 0 0 2.2325 -0.8267 -5.0011 N 0 0 0 0 0 0 1.5880 0.1726 -4.2933 C 0 0 0 0 0 0 1.4960 0.2153 -2.9599 C 0 0 0 0 0 0 2.1210 -0.8250 -2.1352 C 0 0 0 0 0 0 2.1459 -0.8871 -0.9076 O 0 0 0 0 0 0 2.7585 -1.8176 -2.8824 N 0 0 0 0 0 0 3.2042 -2.5613 -2.3698 H 0 0 0 0 0 0 2.8427 -1.8725 -4.2730 C 0 0 0 0 0 0 3.4353 -2.8036 -4.8117 O 0 0 0 0 0 0 0.8023 1.3546 -2.5681 N 0 0 0 0 0 0 0.4975 2.0551 -3.7586 C 0 0 0 0 0 0 -0.0805 3.1869 -4.0055 N 0 0 0 0 0 0 -0.5207 3.8425 -2.9151 N 0 0 0 0 0 0 -1.1139 5.1035 -2.9726 C 0 0 0 0 0 0 -1.2350 5.8145 -4.1083 C 0 0 0 0 0 0 -1.5459 5.6247 -1.6644 C 0 0 0 0 0 0 -2.2450 4.7944 -0.7607 C 0 0 0 0 0 0 -2.6370 5.2779 0.5028 C 0 0 0 0 0 0 -2.3409 6.6049 0.8888 C 0 0 0 0 0 0 -1.6600 7.4415 -0.0258 C 0 0 0 0 0 0 -1.2709 6.9574 -1.2910 C 0 0 0 0 0 0 -2.7246 7.1034 2.2253 N 0 3 0 0 0 0 -2.3840 8.2400 2.5378 O 0 0 0 0 0 0 -3.3579 6.3562 2.9642 O 0 5 0 0 0 0 0.9719 1.2867 -4.8001 N 0 0 0 0 0 0 0.9197 1.5224 -5.7776 H 0 0 0 0 0 0 0.5240 1.7293 -1.1772 C 0 0 0 0 0 0 1.5669 2.7208 -0.6292 C 0 0 0 0 0 0 1.1948 3.2589 0.7400 C 0 0 0 0 0 0 0.9357 4.6353 0.9142 C 0 0 0 0 0 0 0.5910 5.1360 2.1846 C 0 0 0 0 0 0 0.4968 4.2627 3.2846 C 0 0 0 0 0 0 0.7586 2.8893 3.1160 C 0 0 0 0 0 0 1.1112 2.3884 1.8476 C 0 0 0 0 0 0 1.8777 -1.8290 -6.7510 H 0 0 0 0 0 0 1.8071 -0.0406 -6.8611 H 0 0 0 0 0 0 3.3973 -0.8548 -6.6835 H 0 0 0 0 0 0 -0.3834 3.3750 -2.0268 H 0 0 0 0 0 0 -1.6849 6.7956 -4.1121 H 0 0 0 0 0 0 -0.8895 5.4260 -5.0549 H 0 0 0 0 0 0 -2.4855 3.7779 -1.0368 H 0 0 0 0 0 0 -3.1587 4.6205 1.1834 H 0 0 0 0 0 0 -1.4257 8.4607 0.2459 H 0 0 0 0 0 0 -0.7382 7.6080 -1.9696 H 0 0 0 0 0 0 0.4805 0.8484 -0.5402 H 0 0 0 0 0 0 -0.4833 2.1329 -1.0902 H 0 0 0 0 0 0 2.5388 2.2308 -0.5574 H 0 0 0 0 0 0 1.7023 3.5548 -1.3191 H 0 0 0 0 0 0 0.9981 5.3152 0.0760 H 0 0 0 0 0 0 0.3976 6.1910 2.3155 H 0 0 0 0 0 0 0.2285 4.6468 4.2585 H 0 0 0 0 0 0 0.6924 2.2198 3.9615 H 0 0 0 0 0 0 1.3170 1.3335 1.7299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 26 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03992027 > -15.4142 > 7.03662e-05 > 1 > ZINC03992027-1906 $$$$ ZINC03992691 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.8956 0.4295 -3.0382 C 0 0 0 0 0 0 -1.4863 -0.8237 -2.2628 C 0 0 0 0 0 0 -0.0681 -0.8816 -2.2261 O 0 0 0 0 0 0 0.5252 -1.9548 -1.5930 C 0 0 0 0 0 0 -0.1792 -2.9923 -0.9336 C 0 0 0 0 0 0 0.5138 -4.0613 -0.3240 C 0 0 0 0 0 0 1.9258 -4.0773 -0.3573 C 0 0 0 0 0 0 2.6345 -3.0500 -1.0064 C 0 0 0 0 0 0 1.9319 -1.9988 -1.6198 C 0 0 0 0 0 0 2.6015 -0.9984 -2.2525 O 0 0 0 0 0 0 -0.2557 -5.1362 0.3461 C 0 0 0 0 0 0 -0.2286 -6.3855 0.1065 N 0 0 0 0 0 0 0.5691 -6.8833 -0.9195 N 0 0 0 0 0 0 0.0981 -6.9269 -2.2383 C 0 0 0 0 0 0 1.0493 -7.4169 -3.1054 C 0 0 0 0 0 0 2.1496 -7.7354 -2.2516 C 0 0 0 0 0 0 1.8545 -7.4135 -0.9033 C 0 0 0 0 0 0 2.6964 -7.5788 0.1563 N 0 0 0 0 0 0 3.8967 -8.1063 -0.1863 C 0 0 0 0 0 0 4.8561 -8.3338 0.8224 C 0 0 0 0 0 0 6.1189 -8.8758 0.5212 C 0 0 0 0 0 0 6.4391 -9.1995 -0.8078 C 0 0 0 0 0 0 5.4945 -8.9791 -1.8265 C 0 0 0 0 0 0 4.2237 -8.4369 -1.5434 C 0 0 0 0 0 0 3.3507 -8.2429 -2.5656 N 0 0 0 0 0 0 1.0090 -7.6113 -4.5750 C 0 0 0 0 0 0 1.5379 -8.5691 -5.1364 O 0 0 0 0 0 0 0.3799 -6.6529 -5.2663 N 0 0 0 0 0 0 0.2808 -6.6124 -6.7154 C 0 0 0 0 0 0 -0.6106 -5.4689 -7.1495 C 0 0 0 0 0 0 -0.2038 -4.4389 -7.9065 C 0 0 0 0 0 0 -1.1942 -6.5075 -2.5723 N 0 0 0 0 0 0 -1.5104 1.3293 -2.5580 H 0 0 0 0 0 0 -1.5097 0.4017 -4.0574 H 0 0 0 0 0 0 -2.9807 0.5177 -3.0932 H 0 0 0 0 0 0 -1.8922 -0.7778 -1.2510 H 0 0 0 0 0 0 -1.8918 -1.7088 -2.7558 H 0 0 0 0 0 0 -1.2575 -2.9957 -0.8976 H 0 0 0 0 0 0 2.4740 -4.8773 0.1196 H 0 0 0 0 0 0 3.7145 -3.0677 -1.0338 H 0 0 0 0 0 0 1.9678 -0.3873 -2.6035 H 0 0 0 0 0 0 -0.9413 -4.7812 1.1198 H 0 0 0 0 0 0 4.6140 -8.0874 1.8456 H 0 0 0 0 0 0 6.8383 -9.0427 1.3099 H 0 0 0 0 0 0 7.4061 -9.6170 -1.0489 H 0 0 0 0 0 0 5.7430 -9.2299 -2.8474 H 0 0 0 0 0 0 -0.0062 -5.8900 -4.7290 H 0 0 0 0 0 0 1.2788 -6.5075 -7.1453 H 0 0 0 0 0 0 -0.1332 -7.5514 -7.0876 H 0 0 0 0 0 0 -1.6399 -5.5096 -6.8218 H 0 0 0 0 0 0 0.8168 -4.3661 -8.2545 H 0 0 0 0 0 0 -0.8867 -3.6512 -8.1899 H 0 0 0 0 0 0 -1.8203 -6.4036 -1.7842 H 0 0 0 0 0 0 -1.6512 -6.8622 -3.4011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03992691 > 56.0376 > 9.11852e-05 > 1 > ZINC03992691-1907 $$$$ ZINC03992713 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5628 0.3821 -1.9950 C 0 0 0 0 0 0 -2.2934 1.3237 -1.3797 C 0 0 0 0 0 0 -2.1077 2.8174 -1.5791 C 0 0 0 0 0 0 -3.3157 3.4452 -2.1434 N 0 0 0 0 0 0 -3.4869 3.5957 -3.4718 C 0 0 0 0 0 0 -2.6907 3.2021 -4.3283 O 0 0 0 0 0 0 -4.7792 4.2917 -3.8888 C 0 0 2 0 0 0 -4.5345 5.2912 -4.2521 H 0 0 0 0 0 0 -5.7085 4.4787 -2.3652 S 0 0 0 0 0 0 -4.3703 3.8474 -1.3130 C 0 0 0 0 0 0 -4.3026 3.7282 -0.0249 N 0 0 0 0 0 0 -5.4129 4.1475 0.7024 C 0 0 0 0 0 0 -5.4974 5.4806 1.1630 C 0 0 0 0 0 0 -6.6157 5.9015 1.9099 C 0 0 0 0 0 0 -7.6443 4.9858 2.2004 C 0 0 0 0 0 0 -7.5606 3.6502 1.7630 C 0 0 0 0 0 0 -6.4415 3.2310 1.0162 C 0 0 0 0 0 0 -9.0495 5.5273 3.1690 S 0 0 0 0 0 0 -9.7254 6.6310 2.4763 O 0 0 0 0 0 0 -9.7890 4.3448 3.6294 O 0 0 0 0 0 0 -8.3212 6.1931 4.5524 N 0 0 0 0 0 0 -5.5494 3.4790 -4.9530 C 0 0 0 0 0 0 -5.1997 3.9261 -6.3716 C 0 0 0 0 0 0 -5.9781 4.6634 -6.9701 O 0 0 0 0 0 0 -4.0325 3.4792 -6.8656 N 0 0 0 0 0 0 -3.4490 3.7099 -8.1392 C 0 0 0 0 0 0 -2.0554 3.5190 -8.2536 C 0 0 0 0 0 0 -1.4070 3.7097 -9.4893 C 0 0 0 0 0 0 -2.1497 4.0855 -10.6243 C 0 0 0 0 0 0 -3.5420 4.2663 -10.5222 C 0 0 0 0 0 0 -4.1921 4.0761 -9.2873 C 0 0 0 0 0 0 -1.7368 -0.6680 -1.8097 H 0 0 0 0 0 0 -0.7810 0.6444 -2.6937 H 0 0 0 0 0 0 -3.0671 1.0237 -0.6861 H 0 0 0 0 0 0 -1.8347 3.2702 -0.6246 H 0 0 0 0 0 0 -1.2488 2.9946 -2.2295 H 0 0 0 0 0 0 -4.7069 6.1843 0.9446 H 0 0 0 0 0 0 -6.6957 6.9191 2.2638 H 0 0 0 0 0 0 -8.3528 2.9560 2.0031 H 0 0 0 0 0 0 -6.3764 2.2045 0.6848 H 0 0 0 0 0 0 -9.0232 6.7427 5.0427 H 0 0 0 0 0 0 -7.9882 5.4323 5.1400 H 0 0 0 0 0 0 -5.3781 2.4061 -4.8511 H 0 0 0 0 0 0 -6.6226 3.6224 -4.8217 H 0 0 0 0 0 0 -3.4367 3.0051 -6.1959 H 0 0 0 0 0 0 -1.4707 3.2313 -7.3912 H 0 0 0 0 0 0 -0.3389 3.5674 -9.5658 H 0 0 0 0 0 0 -1.6534 4.2323 -11.5729 H 0 0 0 0 0 0 -4.1161 4.5497 -11.3924 H 0 0 0 0 0 0 -5.2627 4.2107 -9.2443 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03992713 > 7_R_9_5_22_8 > -24.2823 > 0.000123919 > 1 > 7_R_9_5_22_8 > 7_R_9_5_22_8 > ZINC03992713-1908 $$$$ ZINC03992714 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.8408 1.3063 0.3004 C 0 0 0 0 0 0 8.5548 1.6392 -0.9671 C 0 0 0 0 0 0 7.5404 0.9158 -1.8340 C 0 0 0 0 0 0 6.4455 1.8126 -2.2455 N 0 0 0 0 0 0 5.2933 1.8997 -1.5514 C 0 0 0 0 0 0 5.0178 1.2140 -0.5632 O 0 0 0 0 0 0 4.2876 2.9172 -2.0823 C 0 0 1 0 0 0 4.2651 3.7695 -1.4011 H 0 0 0 0 0 0 4.9877 3.4816 -3.6349 S 0 0 0 0 0 0 6.5524 2.5894 -3.4069 C 0 0 0 0 0 0 7.6309 2.5924 -4.1242 N 0 0 0 0 0 0 7.6278 3.4009 -5.2572 C 0 0 0 0 0 0 7.2330 2.8688 -6.5052 C 0 0 0 0 0 0 7.2405 3.6814 -7.6565 C 0 0 0 0 0 0 7.6505 5.0247 -7.5571 C 0 0 0 0 0 0 8.0642 5.5588 -6.3225 C 0 0 0 0 0 0 8.0560 4.7449 -5.1723 C 0 0 0 0 0 0 7.6862 6.0636 -9.0150 S 0 0 0 0 0 0 7.5414 5.2137 -10.2039 O 0 0 0 0 0 0 6.8277 7.2352 -8.8022 O 0 0 0 0 0 0 9.2880 6.6302 -9.0355 N 0 0 0 0 0 0 2.8824 2.2997 -2.2574 C 0 0 0 0 0 0 2.0062 2.5258 -1.0260 C 0 0 0 0 0 0 1.1559 3.4110 -1.0573 O 0 0 0 0 0 0 2.2457 1.7285 0.0291 N 0 0 0 0 0 0 1.5994 1.6920 1.2927 C 0 0 0 0 0 0 2.3061 1.0997 2.3610 C 0 0 0 0 0 0 1.7237 1.0091 3.6401 C 0 0 0 0 0 0 0.4243 1.5036 3.8595 C 0 0 0 0 0 0 -0.2927 2.0851 2.7969 C 0 0 0 0 0 0 0.2882 2.1767 1.5170 C 0 0 0 0 0 0 9.5775 1.8561 0.8682 H 0 0 0 0 0 0 8.3437 0.4817 0.7913 H 0 0 0 0 0 0 9.0732 2.4703 -1.4258 H 0 0 0 0 0 0 7.1470 0.0539 -1.2916 H 0 0 0 0 0 0 8.0541 0.4909 -2.6979 H 0 0 0 0 0 0 6.9226 1.8367 -6.5835 H 0 0 0 0 0 0 6.9359 3.2822 -8.6131 H 0 0 0 0 0 0 8.3841 6.5895 -6.2710 H 0 0 0 0 0 0 8.3778 5.1562 -4.2262 H 0 0 0 0 0 0 9.8940 5.8742 -9.3456 H 0 0 0 0 0 0 9.3349 7.4143 -9.6823 H 0 0 0 0 0 0 2.9294 1.2339 -2.4863 H 0 0 0 0 0 0 2.3781 2.7642 -3.1057 H 0 0 0 0 0 0 3.0750 1.1500 -0.0498 H 0 0 0 0 0 0 3.3051 0.7160 2.2091 H 0 0 0 0 0 0 2.2747 0.5596 4.4533 H 0 0 0 0 0 0 -0.0236 1.4348 4.8405 H 0 0 0 0 0 0 -1.2922 2.4611 2.9602 H 0 0 0 0 0 0 -0.2922 2.6172 0.7198 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03992714 > 7_S_9_5_22_8 > -24.2124 > 0.000169026 > 1 > 7_S_9_5_22_8 > 7_S_9_5_22_8 > ZINC03992714-1909 $$$$ ZINC03992768 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.0428 6.4728 1.2500 C 0 0 0 0 0 0 1.0722 5.3395 0.9899 C 0 0 0 0 0 0 -0.2682 5.6169 0.6570 C 0 0 0 0 0 0 -1.1684 4.5614 0.4167 C 0 0 0 0 0 0 -0.7492 3.2192 0.5043 C 0 0 0 0 0 0 0.5999 2.9464 0.8426 C 0 0 0 0 0 0 1.5022 4.0011 1.0838 C 0 0 0 0 0 0 -1.6991 2.2536 0.2537 O 0 0 0 0 0 0 -1.2972 0.8907 0.2751 C 0 0 0 0 0 0 -2.5040 0.0142 -0.0747 C 0 0 0 0 0 0 -2.7381 0.0927 -1.4749 O 0 0 0 0 0 0 -3.8355 -0.5562 -2.0061 C 0 0 0 0 0 0 -4.6841 -1.3967 -1.2396 C 0 0 0 0 0 0 -5.7895 -2.0359 -1.8310 C 0 0 0 0 0 0 -6.0559 -1.8576 -3.1987 C 0 0 0 0 0 0 -5.2182 -1.0346 -3.9708 C 0 0 0 0 0 0 -4.1202 -0.3632 -3.3829 C 0 0 0 0 0 0 -3.2444 0.5079 -4.1999 C 0 0 0 0 0 0 -3.6231 1.3874 -5.0660 N 0 0 0 0 0 0 -4.9400 1.6851 -5.1968 N 0 0 0 0 0 0 -5.4497 2.4769 -6.1546 C 0 0 0 0 0 0 -4.7636 3.0494 -7.0003 O 0 0 0 0 0 0 -6.9673 2.6661 -6.1654 C 0 0 0 0 0 0 -7.6115 1.3218 -6.2757 C 0 0 0 0 0 0 -8.0127 0.6270 -5.2014 N 0 0 0 0 0 0 -8.5435 -0.6078 -5.5422 N 0 0 0 0 0 0 -8.5444 -0.8006 -6.8611 C 0 0 0 0 0 0 -7.8862 0.5144 -7.8170 S 0 0 0 0 0 0 -9.0232 -1.9501 -7.4511 N 0 0 0 0 0 0 2.0281 6.7458 2.3053 H 0 0 0 0 0 0 3.0598 6.1843 0.9829 H 0 0 0 0 0 0 1.7791 7.3532 0.6632 H 0 0 0 0 0 0 -0.6133 6.6379 0.5827 H 0 0 0 0 0 0 -2.1939 4.7811 0.1587 H 0 0 0 0 0 0 0.9699 1.9364 0.9242 H 0 0 0 0 0 0 2.5271 3.7761 1.3407 H 0 0 0 0 0 0 -0.4828 0.7042 -0.4267 H 0 0 0 0 0 0 -0.9487 0.6354 1.2769 H 0 0 0 0 0 0 -2.2843 -1.0198 0.1945 H 0 0 0 0 0 0 -3.3763 0.3375 0.4957 H 0 0 0 0 0 0 -4.5109 -1.5700 -0.1890 H 0 0 0 0 0 0 -6.4318 -2.6687 -1.2354 H 0 0 0 0 0 0 -6.9020 -2.3485 -3.6596 H 0 0 0 0 0 0 -5.4271 -0.9265 -5.0258 H 0 0 0 0 0 0 -2.1712 0.3966 -4.0414 H 0 0 0 0 0 0 -5.5584 1.2304 -4.5369 H 0 0 0 0 0 0 -7.2903 3.1660 -5.2522 H 0 0 0 0 0 0 -7.2645 3.2858 -7.0115 H 0 0 0 0 0 0 -9.5804 -2.5684 -6.8817 H 0 0 0 0 0 0 -9.2239 -1.9490 -8.4390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03992768 > 9.50547 > 5.15859e-05 > 1 > ZINC03992768-1910 $$$$ ZINC03992927 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -7.9439 -1.2943 -5.6649 C 0 0 0 0 0 0 -7.2278 -0.2946 -4.7807 C 0 0 0 0 0 0 -5.8235 -0.1909 -4.8190 C 0 0 0 0 0 0 -5.1606 0.7379 -3.9942 C 0 0 0 0 0 0 -5.8897 1.5771 -3.1245 C 0 0 0 0 0 0 -7.3003 1.4608 -3.0821 C 0 0 0 0 0 0 -7.9625 0.5316 -3.9075 C 0 0 0 0 0 0 -5.1395 2.4784 -2.3211 N 0 0 0 0 0 0 -5.5341 3.5206 -1.5687 C 0 0 0 0 0 0 -6.7056 3.8710 -1.4366 O 0 0 0 0 0 0 -4.4238 4.2167 -0.8748 C 0 0 0 0 0 0 -4.4782 4.7863 0.4339 C 0 0 0 0 0 0 -3.2290 5.3525 0.7918 C 0 0 0 0 0 0 -2.9419 5.9572 1.9794 N 0 0 0 0 0 0 -3.9921 5.9914 2.8352 C 0 0 0 0 0 0 -3.8267 6.6018 4.0960 C 0 0 0 0 0 0 -4.8828 6.6610 5.0235 C 0 0 0 0 0 0 -6.1298 6.1031 4.6960 C 0 0 0 0 0 0 -6.3124 5.4899 3.4432 C 0 0 0 0 0 0 -5.2654 5.4217 2.5007 C 0 0 0 0 0 0 -5.4957 4.8162 1.3070 N 0 0 0 0 0 0 -2.3898 5.1201 -0.2928 N 0 0 0 0 0 0 -3.1371 4.4780 -1.2888 C 0 0 0 0 0 0 -2.5848 4.1532 -2.5326 N 0 0 0 0 0 0 -1.0494 5.4335 -0.4970 N 0 0 0 0 0 0 -0.1422 4.5663 -0.2812 C 0 0 0 0 0 0 -0.2919 3.1863 0.2386 C 0 0 0 0 0 0 -0.9825 2.9112 1.4409 C 0 0 0 0 0 0 -1.1140 1.5877 1.9040 C 0 0 0 0 0 0 -0.5470 0.5259 1.1743 C 0 0 0 0 0 0 0.1568 0.7928 -0.0161 C 0 0 0 0 0 0 0.2868 2.1163 -0.4765 C 0 0 0 0 0 0 0.7158 -0.2233 -0.7322 O 0 0 0 0 0 0 -8.0654 -2.2417 -5.1394 H 0 0 0 0 0 0 -8.9318 -0.9273 -5.9449 H 0 0 0 0 0 0 -7.3822 -1.4781 -6.5811 H 0 0 0 0 0 0 -5.2484 -0.8232 -5.4797 H 0 0 0 0 0 0 -4.0829 0.7998 -4.0391 H 0 0 0 0 0 0 -7.9008 2.0671 -2.4212 H 0 0 0 0 0 0 -9.0394 0.4574 -3.8621 H 0 0 0 0 0 0 -4.1352 2.3685 -2.3416 H 0 0 0 0 0 0 -2.8703 7.0333 4.3515 H 0 0 0 0 0 0 -4.7344 7.1352 5.9830 H 0 0 0 0 0 0 -6.9474 6.1450 5.4012 H 0 0 0 0 0 0 -7.2729 5.0633 3.1934 H 0 0 0 0 0 0 -1.6857 4.5843 -2.7099 H 0 0 0 0 0 0 -3.1618 4.1053 -3.3620 H 0 0 0 0 0 0 0.8874 4.8404 -0.5255 H 0 0 0 0 0 0 -1.4089 3.7176 2.0202 H 0 0 0 0 0 0 -1.6487 1.3893 2.8217 H 0 0 0 0 0 0 -0.6555 -0.4848 1.5397 H 0 0 0 0 0 0 0.8241 2.3050 -1.3950 H 0 0 0 0 0 0 0.5798 -1.0783 -0.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03992927 > 71.1846 > 0.00011921 > 1 > ZINC03992927-1911 $$$$ ZINC03992938 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.1167 -0.4150 4.2916 C 0 0 0 0 0 0 -4.0311 -1.1992 4.2174 C 0 0 0 0 0 0 -3.8008 -2.2379 3.1409 C 0 0 0 0 0 0 -2.6003 -1.9235 2.3849 N 0 0 0 0 0 0 -2.0879 -2.6948 1.4181 C 0 0 0 0 0 0 -2.6075 -3.7645 1.1044 O 0 0 0 0 0 0 -0.8877 -2.1523 0.7360 C 0 0 0 0 0 0 -0.5840 -2.2882 -0.6534 C 0 0 0 0 0 0 0.6365 -1.6416 -0.9711 C 0 0 0 0 0 0 1.1975 -1.5681 -2.2116 N 0 0 0 0 0 0 0.4772 -2.2026 -3.1680 C 0 0 0 0 0 0 0.9591 -2.2112 -4.4936 C 0 0 0 0 0 0 0.2488 -2.8515 -5.5254 C 0 0 0 0 0 0 -0.9657 -3.4969 -5.2387 C 0 0 0 0 0 0 -1.4615 -3.4976 -3.9222 C 0 0 0 0 0 0 -0.7628 -2.8615 -2.8752 C 0 0 0 0 0 0 -1.2882 -2.8904 -1.6232 N 0 0 0 0 0 0 1.0876 -1.0890 0.2225 N 0 0 0 0 0 0 0.1812 -1.4395 1.2323 C 0 0 0 0 0 0 0.3883 -1.0750 2.5667 N 0 0 0 0 0 0 2.2187 -0.3297 0.5087 N 0 0 0 0 0 0 2.1487 0.9402 0.5664 C 0 0 0 0 0 0 0.9779 1.8109 0.3028 C 0 0 0 0 0 0 0.2249 1.7112 -0.8917 C 0 0 0 0 0 0 -0.8913 2.5432 -1.1134 C 0 0 0 0 0 0 -1.2540 3.4926 -0.1400 C 0 0 0 0 0 0 -0.4997 3.6081 1.0376 C 0 0 0 0 0 0 0.6134 2.7797 1.2627 C 0 0 0 0 0 0 -0.8880 4.5437 1.9420 O 0 0 0 0 0 0 -2.3280 4.3199 -0.3069 O 0 0 0 0 0 0 -5.2282 0.3080 5.0867 H 0 0 0 0 0 0 -5.9098 -0.4820 3.5607 H 0 0 0 0 0 0 -3.2598 -1.1049 4.9692 H 0 0 0 0 0 0 -4.6559 -2.2869 2.4640 H 0 0 0 0 0 0 -3.7008 -3.2206 3.6055 H 0 0 0 0 0 0 -2.1245 -1.0509 2.5652 H 0 0 0 0 0 0 1.8934 -1.7182 -4.7183 H 0 0 0 0 0 0 0.6379 -2.8480 -6.5334 H 0 0 0 0 0 0 -1.5174 -3.9933 -6.0240 H 0 0 0 0 0 0 -2.3944 -3.9967 -3.7042 H 0 0 0 0 0 0 1.3081 -0.7181 2.7916 H 0 0 0 0 0 0 -0.0471 -1.5707 3.3323 H 0 0 0 0 0 0 3.0478 1.4826 0.8699 H 0 0 0 0 0 0 0.5062 0.9966 -1.6514 H 0 0 0 0 0 0 -1.4534 2.4433 -2.0302 H 0 0 0 0 0 0 1.1735 2.8825 2.1808 H 0 0 0 0 0 0 -1.6522 4.9623 1.5610 H 0 0 0 0 0 0 -2.7910 4.1687 -1.1173 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03992938 > 45.0222 > 4.71708e-05 > 1 > ZINC03992938-1912 $$$$ ZINC03992985 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -5.8044 3.4767 4.9522 C 0 0 0 0 0 0 -4.7552 4.2996 5.3946 C 0 0 0 0 0 0 -3.8551 4.8449 4.4610 C 0 0 0 0 0 0 -3.9827 4.5833 3.0808 C 0 0 0 0 0 0 -5.0540 3.7432 2.6291 C 0 0 0 0 0 0 -5.9464 3.2049 3.5793 C 0 0 0 0 0 0 -5.2362 3.4466 1.3164 N 0 0 0 0 0 0 -4.3734 3.9896 0.4447 C 0 0 0 0 0 0 -4.3117 3.8493 -0.9756 C 0 0 0 0 0 0 -3.2280 4.6213 -1.3307 C 0 0 0 0 0 0 -2.5943 5.1753 -0.2101 N 0 0 0 0 0 0 -3.3215 4.8128 0.9184 C 0 0 0 0 0 0 -3.0870 5.1300 2.2235 N 0 0 0 0 0 0 -1.4494 5.9546 -0.3480 N 0 0 0 0 0 0 -0.3024 5.4096 -0.4438 C 0 0 0 0 0 0 0.0450 3.9697 -0.3765 C 0 0 0 0 0 0 -0.3881 3.1429 0.6852 C 0 0 0 0 0 0 -0.0477 1.7766 0.7134 C 0 0 0 0 0 0 0.7394 1.2248 -0.3146 C 0 0 0 0 0 0 1.1904 2.0451 -1.3668 C 0 0 0 0 0 0 0.8484 3.4100 -1.3928 C 0 0 0 0 0 0 1.9584 1.5279 -2.3671 O 0 0 0 0 0 0 -2.7644 4.8540 -2.6300 N 0 0 0 0 0 0 -5.2388 3.0439 -1.8062 C 0 0 0 0 0 0 -6.4377 2.9394 -1.5516 O 0 0 0 0 0 0 -4.6754 2.4151 -2.8460 N 0 0 0 0 0 0 -5.2958 1.3995 -3.6879 C 0 0 0 0 0 0 -5.4773 0.0817 -2.9976 C 0 0 0 0 0 0 -6.3500 -0.2369 -1.9871 C 0 0 0 0 0 0 -6.2480 -1.5933 -1.5613 C 0 0 0 0 0 0 -5.2979 -2.2960 -2.2542 C 0 0 0 0 0 0 -4.5065 -1.2994 -3.4434 S 0 0 0 0 0 0 -6.5017 3.0545 5.6615 H 0 0 0 0 0 0 -4.6397 4.5148 6.4471 H 0 0 0 0 0 0 -3.0509 5.4781 4.8054 H 0 0 0 0 0 0 -6.7551 2.5733 3.2417 H 0 0 0 0 0 0 0.5537 6.0649 -0.6240 H 0 0 0 0 0 0 -0.9788 3.5553 1.4904 H 0 0 0 0 0 0 -0.3905 1.1534 1.5268 H 0 0 0 0 0 0 0.9927 0.1752 -0.2819 H 0 0 0 0 0 0 1.1960 4.0252 -2.2104 H 0 0 0 0 0 0 2.1304 0.6031 -2.2774 H 0 0 0 0 0 0 -2.0698 5.5846 -2.7199 H 0 0 0 0 0 0 -3.3685 4.7769 -3.4363 H 0 0 0 0 0 0 -3.6856 2.5787 -2.9625 H 0 0 0 0 0 0 -6.2642 1.7658 -4.0335 H 0 0 0 0 0 0 -4.6838 1.2721 -4.5809 H 0 0 0 0 0 0 -7.0512 0.4541 -1.5399 H 0 0 0 0 0 0 -6.8677 -1.9954 -0.7724 H 0 0 0 0 0 0 -5.0134 -3.3320 -2.1401 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 M END > ZINC03992985 > 56.7211 > 4.73551e-05 > 1 > ZINC03992985-1913 $$$$ ZINC03993040 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2824 3.0264 1.5941 C 0 0 0 0 0 0 -1.1397 1.6175 1.6374 C 0 0 0 0 0 0 0.1257 1.0125 1.4592 C 0 0 0 0 0 0 1.2383 1.8437 1.2381 C 0 0 0 0 0 0 1.0886 3.2323 1.1970 C 0 0 0 0 0 0 -0.1596 3.8548 1.3716 C 0 0 0 0 0 0 2.3971 3.7947 0.9566 C 0 0 0 0 0 0 2.7379 5.0372 0.8424 N 0 0 0 0 0 0 4.0298 5.3878 0.6144 N 0 0 0 0 0 0 4.4594 6.6507 0.4889 C 0 0 0 0 0 0 3.7163 7.6287 0.5665 O 0 0 0 0 0 0 5.9590 6.8291 0.2350 C 0 0 0 0 0 0 6.4661 8.2486 0.5506 C 0 0 0 0 0 0 7.9804 8.3963 0.3329 C 0 0 0 0 0 0 8.4862 9.8160 0.6490 C 0 0 0 0 0 0 9.9841 9.9980 0.3872 C 0 0 0 0 0 0 10.7311 9.0227 0.3284 O 0 0 0 0 0 0 10.4041 11.2621 0.2341 N 0 0 0 0 0 0 11.6927 11.6121 -0.0028 N 0 0 0 0 0 0 11.9997 12.8577 -0.1438 C 0 0 0 0 0 0 11.2498 14.1064 -0.1140 C 0 0 0 0 0 0 9.8834 14.3934 0.0852 C 0 0 0 0 0 0 9.4770 15.7460 0.0517 C 0 0 0 0 0 0 10.4199 16.7766 -0.1759 C 0 0 0 0 0 0 11.7848 16.4731 -0.3740 C 0 0 0 0 0 0 12.1835 15.1253 -0.3396 C 0 0 0 0 0 0 13.4795 14.6417 -0.5140 N 0 0 0 0 0 0 13.3397 13.3882 -0.3998 C 0 0 0 0 0 0 14.3603 12.4774 -0.4983 O 0 0 0 0 0 0 3.1750 2.5408 0.8888 C 0 0 0 0 0 0 2.5599 1.4442 1.0411 N 0 0 0 0 0 0 4.5276 2.6352 0.6635 O 0 0 0 0 0 0 -2.2572 3.4721 1.7324 H 0 0 0 0 0 0 -2.0076 0.9970 1.8085 H 0 0 0 0 0 0 0.2362 -0.0618 1.4919 H 0 0 0 0 0 0 -0.2506 4.9312 1.3356 H 0 0 0 0 0 0 4.6794 4.6135 0.5428 H 0 0 0 0 0 0 6.5063 6.1047 0.8391 H 0 0 0 0 0 0 6.1576 6.5877 -0.8095 H 0 0 0 0 0 0 5.9362 8.9694 -0.0746 H 0 0 0 0 0 0 6.2179 8.5004 1.5830 H 0 0 0 0 0 0 8.5103 7.6752 0.9578 H 0 0 0 0 0 0 8.2286 8.1442 -0.6995 H 0 0 0 0 0 0 7.9325 10.5393 0.0496 H 0 0 0 0 0 0 8.2927 10.0533 1.6954 H 0 0 0 0 0 0 9.7444 12.0187 0.2937 H 0 0 0 0 0 0 9.1523 13.6209 0.2590 H 0 0 0 0 0 0 8.4366 15.9983 0.2007 H 0 0 0 0 0 0 10.0941 17.8068 -0.1989 H 0 0 0 0 0 0 12.5074 17.2575 -0.5483 H 0 0 0 0 0 0 15.1218 13.0088 -0.6609 H 0 0 0 0 0 0 4.8076 1.7319 0.6623 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 M END > ZINC03993040 > 68.0769 > 5.62457e-05 > 1 > ZINC03993040-1914 $$$$ ZINC03993041 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.8237 5.5306 -0.4822 C 0 0 0 0 0 0 6.6852 6.6151 -0.7728 C 0 0 0 0 0 0 6.1607 7.8664 -1.1650 C 0 0 0 0 0 0 4.7652 8.0083 -1.2592 C 0 0 0 0 0 0 3.9137 6.9346 -0.9711 C 0 0 0 0 0 0 4.4221 5.6790 -0.5786 C 0 0 0 0 0 0 2.5580 7.4299 -1.1693 C 0 0 0 0 0 0 1.3796 6.9152 -1.0597 N 0 0 0 0 0 0 1.2463 5.6212 -0.6766 N 0 0 0 0 0 0 0.0687 4.9948 -0.5402 C 0 0 0 0 0 0 -1.0161 5.5355 -0.7497 O 0 0 0 0 0 0 0.1362 3.5307 -0.0961 C 0 0 0 0 0 0 -1.1683 2.7539 -0.3538 C 0 0 0 0 0 0 -1.0654 1.2763 0.0566 C 0 0 0 0 0 0 -2.3698 0.4995 -0.2011 C 0 0 0 0 0 0 -2.3024 -0.9647 0.2429 C 0 0 0 0 0 0 -1.2176 -1.5053 0.4527 O 0 0 0 0 0 0 -3.4799 -1.5912 0.3789 N 0 0 0 0 0 0 -3.6132 -2.8852 0.7619 N 0 0 0 0 0 0 -4.7916 -3.4000 0.8710 C 0 0 0 0 0 0 -6.1473 -2.9049 0.6723 C 0 0 0 0 0 0 -6.6557 -1.6494 0.2797 C 0 0 0 0 0 0 -8.0573 -1.5011 0.1827 C 0 0 0 0 0 0 -8.9187 -2.5858 0.4731 C 0 0 0 0 0 0 -8.3943 -3.8370 0.8653 C 0 0 0 0 0 0 -6.9988 -3.9787 0.9601 C 0 0 0 0 0 0 -6.3079 -5.1319 1.3301 N 0 0 0 0 0 0 -5.0943 -4.7756 1.2698 C 0 0 0 0 0 0 -4.0273 -5.5896 1.5528 O 0 0 0 0 0 0 2.8607 8.8054 -1.5682 C 0 0 0 0 0 0 4.0744 9.1615 -1.6290 N 0 0 0 0 0 0 1.7938 9.6195 -1.8509 O 0 0 0 0 0 0 6.2443 4.5805 -0.1840 H 0 0 0 0 0 0 7.7554 6.4866 -0.6948 H 0 0 0 0 0 0 6.8156 8.6965 -1.3879 H 0 0 0 0 0 0 3.7806 4.8427 -0.3541 H 0 0 0 0 0 0 2.1010 5.1253 -0.4898 H 0 0 0 0 0 0 0.3761 3.5083 0.9672 H 0 0 0 0 0 0 0.9583 3.0421 -0.6200 H 0 0 0 0 0 0 -1.4286 2.8233 -1.4114 H 0 0 0 0 0 0 -1.9858 3.2277 0.1926 H 0 0 0 0 0 0 -0.2479 0.8025 -0.4898 H 0 0 0 0 0 0 -0.8050 1.2069 1.1142 H 0 0 0 0 0 0 -3.1920 0.9881 0.3228 H 0 0 0 0 0 0 -2.6098 0.5220 -1.2644 H 0 0 0 0 0 0 -4.3346 -1.0954 0.1919 H 0 0 0 0 0 0 -6.0141 -0.8130 0.0554 H 0 0 0 0 0 0 -8.4779 -0.5511 -0.1156 H 0 0 0 0 0 0 -9.9889 -2.4574 0.3946 H 0 0 0 0 0 0 -9.0491 -4.6672 1.0880 H 0 0 0 0 0 0 -4.4262 -6.4120 1.7832 H 0 0 0 0 0 0 2.1927 10.4419 -2.0815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 M END > ZINC03993041 > 69.6789 > 9.11451e-05 > 1 > ZINC03993041-1915 $$$$ ZINC03993043 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.4770 15.7459 0.0516 C 0 0 0 0 0 0 10.4199 16.7766 -0.1759 C 0 0 0 0 0 0 11.7848 16.4731 -0.3739 C 0 0 0 0 0 0 12.1835 15.1253 -0.3395 C 0 0 0 0 0 0 11.2498 14.1064 -0.1140 C 0 0 0 0 0 0 9.8834 14.3934 0.0851 C 0 0 0 0 0 0 11.9997 12.8577 -0.1437 C 0 0 0 0 0 0 11.6927 11.6121 -0.0027 N 0 0 0 0 0 0 10.4041 11.2621 0.2342 N 0 0 0 0 0 0 9.9841 9.9980 0.3872 C 0 0 0 0 0 0 10.7311 9.0227 0.3284 O 0 0 0 0 0 0 8.4862 9.8160 0.6490 C 0 0 0 0 0 0 7.9804 8.3963 0.3328 C 0 0 0 0 0 0 6.4660 8.2486 0.5505 C 0 0 0 0 0 0 5.9590 6.8291 0.2349 C 0 0 0 0 0 0 4.4593 6.6507 0.4888 C 0 0 0 0 0 0 3.7163 7.6287 0.5664 O 0 0 0 0 0 0 4.0298 5.3878 0.6143 N 0 0 0 0 0 0 2.7379 5.0372 0.8423 N 0 0 0 0 0 0 2.3971 3.7947 0.9566 C 0 0 0 0 0 0 1.0886 3.2323 1.1970 C 0 0 0 0 0 0 -0.1596 3.8548 1.3715 C 0 0 0 0 0 0 -1.2824 3.0264 1.5942 C 0 0 0 0 0 0 -1.1397 1.6175 1.6375 C 0 0 0 0 0 0 0.1258 1.0126 1.4593 C 0 0 0 0 0 0 1.2383 1.8438 1.2382 C 0 0 0 0 0 0 2.5599 1.4442 1.0412 N 0 0 0 0 0 0 3.1750 2.5408 0.8888 C 0 0 0 0 0 0 4.5276 2.6352 0.6635 O 0 0 0 0 0 0 13.3397 13.3882 -0.3997 C 0 0 0 0 0 0 13.4795 14.6417 -0.5139 N 0 0 0 0 0 0 14.3604 12.4774 -0.4982 O 0 0 0 0 0 0 8.4366 15.9983 0.2006 H 0 0 0 0 0 0 10.0941 17.8068 -0.1989 H 0 0 0 0 0 0 12.5074 17.2574 -0.5482 H 0 0 0 0 0 0 9.1523 13.6209 0.2589 H 0 0 0 0 0 0 9.7444 12.0187 0.2937 H 0 0 0 0 0 0 7.9325 10.5393 0.0496 H 0 0 0 0 0 0 8.2927 10.0533 1.6954 H 0 0 0 0 0 0 8.5102 7.6752 0.9578 H 0 0 0 0 0 0 8.2286 8.1442 -0.6996 H 0 0 0 0 0 0 5.9362 8.9694 -0.0747 H 0 0 0 0 0 0 6.2179 8.5004 1.5830 H 0 0 0 0 0 0 6.5062 6.1047 0.8390 H 0 0 0 0 0 0 6.1576 6.5877 -0.8096 H 0 0 0 0 0 0 4.6794 4.6135 0.5427 H 0 0 0 0 0 0 -0.2506 4.9312 1.3355 H 0 0 0 0 0 0 -2.2572 3.4722 1.7324 H 0 0 0 0 0 0 -2.0076 0.9970 1.8086 H 0 0 0 0 0 0 0.2362 -0.0617 1.4921 H 0 0 0 0 0 0 4.8076 1.7319 0.6623 H 0 0 0 0 0 0 15.1218 13.0088 -0.6608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 31 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 M END > ZINC03993043 > 68.0769 > 9.40756e-05 > 1 > ZINC03993043-1916 $$$$ ZINC03993044 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -7.1347 -0.6016 3.4072 C 0 0 0 0 0 0 -5.9717 -1.4539 3.9378 C 0 0 0 0 0 0 -6.4257 -2.9104 4.1343 C 0 0 0 0 0 0 -4.7458 -1.3406 3.0088 C 0 0 0 0 0 0 -3.4571 -1.9491 3.5920 C 0 0 0 0 0 0 -2.3202 -1.7231 2.7081 N 0 0 0 0 0 0 -1.9700 -2.5024 1.6759 C 0 0 0 0 0 0 -2.6047 -3.5145 1.3845 O 0 0 0 0 0 0 -0.7991 -2.0354 0.8944 C 0 0 0 0 0 0 -0.6385 -2.1542 -0.5203 C 0 0 0 0 0 0 0.5935 -1.5927 -0.9395 C 0 0 0 0 0 0 1.0400 -1.5267 -2.2261 N 0 0 0 0 0 0 0.1860 -2.0774 -3.1225 C 0 0 0 0 0 0 0.5395 -2.0848 -4.4880 C 0 0 0 0 0 0 -0.3122 -2.6397 -5.4605 C 0 0 0 0 0 0 -1.5412 -3.1990 -5.0728 C 0 0 0 0 0 0 -1.9101 -3.1997 -3.7153 C 0 0 0 0 0 0 -1.0688 -2.6486 -2.7266 C 0 0 0 0 0 0 -1.4752 -2.6733 -1.4311 N 0 0 0 0 0 0 1.1955 -1.1090 0.2169 N 0 0 0 0 0 0 0.3638 -1.4198 1.3011 C 0 0 0 0 0 0 0.7225 -1.1091 2.6170 N 0 0 0 0 0 0 2.4025 -0.4431 0.4103 N 0 0 0 0 0 0 2.4339 0.8269 0.4930 C 0 0 0 0 0 0 1.3119 1.7856 0.3508 C 0 0 0 0 0 0 0.4588 1.7755 -0.7787 C 0 0 0 0 0 0 -0.6092 2.6893 -0.8853 C 0 0 0 0 0 0 -0.8224 3.6308 0.1387 C 0 0 0 0 0 0 0.0318 3.6570 1.2518 C 0 0 0 0 0 0 1.0974 2.7468 1.3621 C 0 0 0 0 0 0 -0.2135 4.5883 2.2091 O 0 0 0 0 0 0 -1.8445 4.5352 0.0833 O 0 0 0 0 0 0 -7.4632 -0.9451 2.4254 H 0 0 0 0 0 0 -7.9939 -0.6439 4.0775 H 0 0 0 0 0 0 -6.8477 0.4462 3.3130 H 0 0 0 0 0 0 -5.6966 -1.0526 4.9145 H 0 0 0 0 0 0 -5.6564 -3.5145 4.6147 H 0 0 0 0 0 0 -7.3126 -2.9642 4.7664 H 0 0 0 0 0 0 -6.6702 -3.3822 3.1817 H 0 0 0 0 0 0 -4.5620 -0.2872 2.7926 H 0 0 0 0 0 0 -4.9705 -1.8092 2.0488 H 0 0 0 0 0 0 -3.5768 -3.0195 3.7677 H 0 0 0 0 0 0 -3.2344 -1.4983 4.5592 H 0 0 0 0 0 0 -1.7364 -0.9136 2.8677 H 0 0 0 0 0 0 1.4843 -1.6578 -4.7905 H 0 0 0 0 0 0 -0.0201 -2.6370 -6.5008 H 0 0 0 0 0 0 -2.2012 -3.6296 -5.8121 H 0 0 0 0 0 0 -2.8547 -3.6327 -3.4197 H 0 0 0 0 0 0 1.6851 -0.8277 2.7535 H 0 0 0 0 0 0 0.3378 -1.6075 3.4076 H 0 0 0 0 0 0 3.3948 1.2957 0.7207 H 0 0 0 0 0 0 0.6251 1.0664 -1.5766 H 0 0 0 0 0 0 -1.2500 2.6571 -1.7540 H 0 0 0 0 0 0 1.7364 2.7816 2.2326 H 0 0 0 0 0 0 -0.9737 5.0715 1.9040 H 0 0 0 0 0 0 -2.3798 4.4441 -0.6908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03993044 > 50.2762 > 6.49236e-05 > 1 > ZINC03993044-1917 $$$$ ZINC03993108 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -5.8015 -2.2157 4.9808 C 0 0 0 0 0 0 -5.1928 -0.9732 4.7248 C 0 0 0 0 0 0 -4.0686 -0.8995 3.8799 C 0 0 0 0 0 0 -3.5418 -2.0639 3.2794 C 0 0 0 0 0 0 -4.1581 -3.3116 3.5457 C 0 0 0 0 0 0 -5.2825 -3.3832 4.3911 C 0 0 0 0 0 0 -2.4007 -1.8954 2.4480 N 0 0 0 0 0 0 -1.7433 -2.7687 1.6646 C 0 0 0 0 0 0 -2.0743 -3.9435 1.5143 O 0 0 0 0 0 0 -0.5891 -2.1805 0.9416 C 0 0 0 0 0 0 -0.1630 -2.5234 -0.3783 C 0 0 0 0 0 0 0.9592 -1.7490 -0.7656 C 0 0 0 0 0 0 1.5930 -1.8155 -1.9708 N 0 0 0 0 0 0 1.0572 -2.7326 -2.8123 C 0 0 0 0 0 0 1.6328 -2.9083 -4.0880 C 0 0 0 0 0 0 1.1131 -3.8432 -5.0018 C 0 0 0 0 0 0 -0.0013 -4.6207 -4.6451 C 0 0 0 0 0 0 -0.5884 -4.4581 -3.3771 C 0 0 0 0 0 0 -0.0805 -3.5265 -2.4481 C 0 0 0 0 0 0 -0.6873 -3.4083 -1.2388 N 0 0 0 0 0 0 1.2228 -0.9099 0.3117 N 0 0 0 0 0 0 0.3119 -1.2151 1.3316 C 0 0 0 0 0 0 0.3505 -0.5695 2.5722 N 0 0 0 0 0 0 2.1870 0.0784 0.4875 N 0 0 0 0 0 0 1.9014 1.3014 0.2780 C 0 0 0 0 0 0 0.6223 1.8724 -0.2067 C 0 0 0 0 0 0 0.0127 1.4269 -1.4039 C 0 0 0 0 0 0 -1.2129 1.9726 -1.8364 C 0 0 0 0 0 0 -1.8321 2.9801 -1.0734 C 0 0 0 0 0 0 -1.2228 3.4375 0.1051 C 0 0 0 0 0 0 -0.0006 2.8959 0.5396 C 0 0 0 0 0 0 -1.8593 4.4131 0.8028 O 0 0 0 0 0 0 -3.0215 3.5378 -1.4473 O 0 0 0 0 0 0 -6.6645 -2.2741 5.6285 H 0 0 0 0 0 0 -5.5887 -0.0751 5.1764 H 0 0 0 0 0 0 -3.6169 0.0646 3.6955 H 0 0 0 0 0 0 -3.7901 -4.2321 3.1190 H 0 0 0 0 0 0 -5.7456 -4.3395 4.5863 H 0 0 0 0 0 0 -1.9957 -0.9700 2.4282 H 0 0 0 0 0 0 2.4909 -2.3143 -4.3659 H 0 0 0 0 0 0 1.5714 -3.9633 -5.9729 H 0 0 0 0 0 0 -0.4064 -5.3428 -5.3394 H 0 0 0 0 0 0 -1.4439 -5.0590 -3.1049 H 0 0 0 0 0 0 1.1865 -0.0222 2.7371 H 0 0 0 0 0 0 0.0054 -1.0144 3.4126 H 0 0 0 0 0 0 2.6695 2.0473 0.4984 H 0 0 0 0 0 0 0.4888 0.6631 -2.0019 H 0 0 0 0 0 0 -1.6616 1.6114 -2.7500 H 0 0 0 0 0 0 0.4447 3.2585 1.4548 H 0 0 0 0 0 0 -2.6485 4.6055 0.3081 H 0 0 0 0 0 0 -3.3751 3.1643 -2.2408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC03993108 > 57.44 > 5.6864e-05 > 1 > ZINC03993108-1918 $$$$ ZINC03993125 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.7064 -3.5928 -5.2653 C 0 0 0 0 0 0 0.4809 -2.8924 -5.5362 C 0 0 0 0 0 0 1.1422 -2.2122 -4.4974 C 0 0 0 0 0 0 0.6375 -2.2175 -3.1802 C 0 0 0 0 0 0 -0.5748 -2.9327 -2.9036 C 0 0 0 0 0 0 -1.2243 -3.6083 -3.9575 C 0 0 0 0 0 0 -1.1198 -2.9782 -1.6605 N 0 0 0 0 0 0 -0.4619 -2.3366 -0.6835 C 0 0 0 0 0 0 -0.7950 -2.2067 0.6997 C 0 0 0 0 0 0 0.2301 -1.4408 1.2088 C 0 0 0 0 0 0 1.1354 -1.0533 0.2118 N 0 0 0 0 0 0 0.7315 -1.6343 -0.9854 C 0 0 0 0 0 0 1.3101 -1.5430 -2.2166 N 0 0 0 0 0 0 2.2222 -0.2367 0.5113 N 0 0 0 0 0 0 2.0865 1.0284 0.5560 C 0 0 0 0 0 0 0.8761 1.8333 0.2643 C 0 0 0 0 0 0 0.1598 1.6930 -0.9485 C 0 0 0 0 0 0 -0.9963 2.4601 -1.1973 C 0 0 0 0 0 0 -1.4369 3.3849 -0.2324 C 0 0 0 0 0 0 -0.7199 3.5409 0.9637 C 0 0 0 0 0 0 0.4331 2.7774 1.2157 C 0 0 0 0 0 0 -1.1839 4.4501 1.8593 O 0 0 0 0 0 0 -2.5524 4.1493 -0.4250 O 0 0 0 0 0 0 0.3954 -1.0570 2.5437 N 0 0 0 0 0 0 -1.9821 -2.7963 1.3650 C 0 0 0 0 0 0 -2.4524 -3.8867 1.0449 O 0 0 0 0 0 0 -2.5374 -2.0385 2.3208 N 0 0 0 0 0 0 -3.7250 -2.3747 3.0950 C 0 0 0 0 0 0 -4.9992 -1.9410 2.3421 C 0 0 0 0 0 0 -6.2637 -2.2104 3.1737 C 0 0 0 0 0 0 -6.1817 -1.5348 4.5516 C 0 0 0 0 0 0 -4.9161 -1.9714 5.3062 C 0 0 0 0 0 0 -3.6504 -1.6985 4.4776 C 0 0 0 0 0 0 -1.2203 -4.1201 -6.0561 H 0 0 0 0 0 0 0.8869 -2.8772 -6.5374 H 0 0 0 0 0 0 2.0558 -1.6769 -4.7099 H 0 0 0 0 0 0 -2.1362 -4.1497 -3.7516 H 0 0 0 0 0 0 2.9507 1.6197 0.8695 H 0 0 0 0 0 0 0.5001 0.9962 -1.7008 H 0 0 0 0 0 0 -1.5291 2.3299 -2.1277 H 0 0 0 0 0 0 0.9633 2.9096 2.1477 H 0 0 0 0 0 0 -1.9608 4.8259 1.4599 H 0 0 0 0 0 0 -2.9845 3.9758 -1.2480 H 0 0 0 0 0 0 1.2942 -0.6545 2.7775 H 0 0 0 0 0 0 -0.0187 -1.5766 3.3054 H 0 0 0 0 0 0 -2.0777 -1.1577 2.5034 H 0 0 0 0 0 0 -3.7574 -3.4566 3.2451 H 0 0 0 0 0 0 -4.9456 -0.8790 2.0987 H 0 0 0 0 0 0 -5.0690 -2.4723 1.3913 H 0 0 0 0 0 0 -6.3926 -3.2864 3.2999 H 0 0 0 0 0 0 -7.1440 -1.8567 2.6360 H 0 0 0 0 0 0 -7.0683 -1.7783 5.1387 H 0 0 0 0 0 0 -6.1819 -0.4506 4.4297 H 0 0 0 0 0 0 -4.9779 -3.0356 5.5387 H 0 0 0 0 0 0 -4.8546 -1.4506 6.2625 H 0 0 0 0 0 0 -2.7750 -2.0553 5.0220 H 0 0 0 0 0 0 -3.5252 -0.6209 4.3603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03993125 > 53.0831 > 7.82523e-05 > 1 > ZINC03993125-1919 $$$$ ZINC03993161 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.2853 2.1840 2.1428 C 0 0 0 0 0 0 0.1609 1.4719 1.6479 O 0 0 0 0 0 0 0.2358 0.0978 1.5900 C 0 0 0 0 0 0 1.3639 -0.6592 1.9897 C 0 0 0 0 0 0 1.3504 -2.0651 1.8942 C 0 0 0 0 0 0 0.2159 -2.7471 1.4017 C 0 0 0 0 0 0 -0.9069 -1.9877 1.0037 C 0 0 0 0 0 0 -0.8941 -0.5827 1.0980 C 0 0 0 0 0 0 0.2123 -4.2150 1.2998 C 0 0 0 0 0 0 1.2809 -5.0766 1.4081 C 0 0 0 0 0 0 0.8284 -6.7508 1.2268 S 0 0 0 0 0 0 -0.8345 -6.2273 1.0054 C 0 0 0 0 0 0 -0.9894 -4.8998 1.0656 N 0 0 0 0 0 0 -1.9581 -7.0618 0.7761 N 0 0 0 0 0 0 -1.9989 -8.3916 0.5490 C 0 0 0 0 0 0 -1.0467 -9.1769 0.5539 O 0 0 0 0 0 0 -3.4204 -8.7570 0.2867 C 0 0 0 0 0 0 -3.7893 -9.9803 0.0715 N 0 0 0 0 0 0 -5.0744 -10.3050 -0.0690 N 0 0 0 0 0 0 -5.5224 -11.5495 -0.3274 C 0 0 0 0 0 0 -4.6420 -12.6230 -0.5929 C 0 0 0 0 0 0 -5.1465 -13.9111 -0.8598 C 0 0 0 0 0 0 -6.5402 -14.1483 -0.8552 C 0 0 0 0 0 0 -7.4170 -13.0710 -0.6075 C 0 0 0 0 0 0 -6.9125 -11.7827 -0.3413 C 0 0 0 0 0 0 -7.0975 -15.5104 -1.1487 C 0 0 0 0 0 0 -8.1870 -15.6674 -1.6861 O 0 0 0 0 0 0 -6.3779 -16.5407 -0.7241 N 0 0 0 0 0 0 -4.1329 -7.4866 0.3574 C 0 0 0 0 0 0 -5.4284 -7.2658 0.0560 C 0 0 0 0 0 0 -3.2260 -6.5185 0.6939 N 0 0 0 0 0 0 1.5087 1.9091 3.1745 H 0 0 0 0 0 0 2.1676 2.0161 1.5238 H 0 0 0 0 0 0 1.0700 3.2523 2.1262 H 0 0 0 0 0 0 2.2535 -0.1854 2.3748 H 0 0 0 0 0 0 2.2223 -2.6156 2.2117 H 0 0 0 0 0 0 -1.7881 -2.4793 0.6195 H 0 0 0 0 0 0 -1.7614 -0.0178 0.7890 H 0 0 0 0 0 0 2.3166 -4.8309 1.5791 H 0 0 0 0 0 0 -5.7810 -9.6036 0.0996 H 0 0 0 0 0 0 -3.5729 -12.4656 -0.6010 H 0 0 0 0 0 0 -4.4514 -14.7070 -1.0808 H 0 0 0 0 0 0 -8.4853 -13.2368 -0.6213 H 0 0 0 0 0 0 -7.6080 -10.9791 -0.1503 H 0 0 0 0 0 0 -5.5195 -16.3783 -0.2261 H 0 0 0 0 0 0 -6.7426 -17.4658 -0.8797 H 0 0 0 0 0 0 -6.1119 -8.0323 -0.2689 H 0 0 0 0 0 0 -5.8350 -6.2662 0.1128 H 0 0 0 0 0 0 -3.3056 -5.5293 0.4930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03993161 > 52.4338 > 0.000109477 > 1 > ZINC03993161-1920 $$$$ ZINC03993209 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0785 -3.8428 0.6031 C 0 0 0 0 0 0 -0.4649 -2.4321 0.5080 C 0 0 0 0 0 0 0.3567 -1.3348 0.8346 C 0 0 0 0 0 0 -0.1504 -0.0234 0.7538 C 0 0 0 0 0 0 -1.4794 0.2069 0.3361 C 0 0 0 0 0 0 -2.3061 -0.9001 0.0289 C 0 0 0 0 0 0 -1.7989 -2.2118 0.1105 C 0 0 0 0 0 0 -2.0044 1.6115 0.2628 C 0 0 0 0 0 0 -1.5911 2.4713 1.0422 O 0 0 0 0 0 0 -2.8332 1.8324 -0.7690 N 0 0 0 0 0 0 -3.5447 3.0081 -1.1016 C 0 0 0 0 0 0 -3.7447 4.0183 -0.2481 N 0 0 0 0 0 0 -4.4843 5.0423 -0.8173 N 0 0 0 0 0 0 -4.8232 4.7841 -2.0871 C 0 0 0 0 0 0 -4.2847 3.2155 -2.6819 S 0 0 0 0 0 0 -5.5673 5.7728 -2.9317 C 0 0 0 0 0 0 -4.5563 6.6626 -3.6635 C 0 0 0 0 0 0 -4.7078 6.8953 -4.8616 O 0 0 0 0 0 0 -3.5355 7.1507 -2.9400 N 0 0 0 0 0 0 -2.4589 7.8056 -3.4517 N 0 0 0 0 0 0 -1.3648 7.8108 -2.7684 C 0 0 0 0 0 0 -1.2096 7.1488 -1.4599 C 0 0 0 0 0 0 -0.4206 5.9816 -1.3913 C 0 0 0 0 0 0 -0.3342 5.2517 -0.1916 C 0 0 0 0 0 0 -1.0231 5.6958 0.9519 C 0 0 0 0 0 0 -1.7732 6.8863 0.9054 C 0 0 0 0 0 0 -1.8801 7.6113 -0.2982 C 0 0 0 0 0 0 -2.6663 8.7322 -0.3264 O 0 0 0 0 0 0 -0.9958 4.9474 2.0893 O 0 0 0 0 0 0 -0.0816 -4.2401 1.6056 H 0 0 0 0 0 0 -0.4165 -4.5015 -0.1110 H 0 0 0 0 0 0 1.1482 -3.8630 0.3926 H 0 0 0 0 0 0 1.3768 -1.4930 1.1550 H 0 0 0 0 0 0 0.4858 0.8111 1.0152 H 0 0 0 0 0 0 -3.3392 -0.7591 -0.2539 H 0 0 0 0 0 0 -2.4407 -3.0496 -0.1230 H 0 0 0 0 0 0 -2.9510 1.0538 -1.3943 H 0 0 0 0 0 0 -6.1932 5.2444 -3.6508 H 0 0 0 0 0 0 -6.2169 6.3856 -2.3065 H 0 0 0 0 0 0 -3.4685 6.8873 -1.9615 H 0 0 0 0 0 0 -0.4906 8.3093 -3.1884 H 0 0 0 0 0 0 0.0910 5.6176 -2.2703 H 0 0 0 0 0 0 0.2444 4.3401 -0.1543 H 0 0 0 0 0 0 -2.3039 7.2186 1.7856 H 0 0 0 0 0 0 -2.6929 9.1618 -1.1705 H 0 0 0 0 0 0 -1.1500 4.0234 1.8906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03993209 > 3.614 > 8.36818e-05 > 1 > ZINC03993209-1921 $$$$ ZINC03993210 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.6500 -3.2285 0.9831 C 0 0 0 0 0 0 1.8477 -1.9661 0.7444 C 0 0 0 0 0 0 2.4951 -0.7853 0.3290 C 0 0 0 0 0 0 1.7507 0.3907 0.1141 C 0 0 0 0 0 0 0.3513 0.3973 0.3015 C 0 0 0 0 0 0 -0.2908 -0.7858 0.7379 C 0 0 0 0 0 0 0.4540 -1.9619 0.9537 C 0 0 0 0 0 0 -0.4244 1.6622 0.0756 C 0 0 0 0 0 0 0.0882 2.7657 0.2746 O 0 0 0 0 0 0 -1.6392 1.4876 -0.4608 N 0 0 0 0 0 0 -2.5689 2.5056 -0.7509 C 0 0 0 0 0 0 -2.7591 3.5498 0.0641 N 0 0 0 0 0 0 -3.6624 4.4547 -0.4608 N 0 0 0 0 0 0 -4.1186 4.0739 -1.6611 C 0 0 0 0 0 0 -3.5681 2.4862 -2.1916 S 0 0 0 0 0 0 -4.9560 4.9720 -2.5094 C 0 0 0 0 0 0 -4.0056 5.7479 -3.4253 C 0 0 0 0 0 0 -4.2038 5.7452 -4.6395 O 0 0 0 0 0 0 -2.9821 6.3987 -2.8428 N 0 0 0 0 0 0 -2.0014 7.0399 -3.5247 N 0 0 0 0 0 0 -1.0332 7.6009 -2.8851 C 0 0 0 0 0 0 -0.8177 7.5678 -1.4278 C 0 0 0 0 0 0 -0.7293 8.7940 -0.7318 C 0 0 0 0 0 0 -0.5005 8.8106 0.6577 C 0 0 0 0 0 0 -0.3428 7.5956 1.3444 C 0 0 0 0 0 0 -0.4106 6.3699 0.6650 C 0 0 0 0 0 0 -0.6558 6.3486 -0.7239 C 0 0 0 0 0 0 -0.2180 5.2332 1.4006 O 0 0 0 0 0 0 -0.1106 7.5530 2.6804 O 0 0 0 0 0 0 3.0012 -3.2609 2.0148 H 0 0 0 0 0 0 2.0456 -4.1169 0.7976 H 0 0 0 0 0 0 3.5174 -3.2691 0.3237 H 0 0 0 0 0 0 3.5655 -0.7734 0.1792 H 0 0 0 0 0 0 2.2581 1.2938 -0.1967 H 0 0 0 0 0 0 -1.3541 -0.8011 0.9283 H 0 0 0 0 0 0 -0.0468 -2.8586 1.2902 H 0 0 0 0 0 0 -1.8669 0.5553 -0.7621 H 0 0 0 0 0 0 -5.6561 4.3796 -3.0985 H 0 0 0 0 0 0 -5.5285 5.6597 -1.8868 H 0 0 0 0 0 0 -2.8783 6.3737 -1.8354 H 0 0 0 0 0 0 -0.3114 8.1723 -3.4700 H 0 0 0 0 0 0 -0.8427 9.7305 -1.2592 H 0 0 0 0 0 0 -0.4392 9.7461 1.1940 H 0 0 0 0 0 0 -0.7020 5.4054 -1.2492 H 0 0 0 0 0 0 -0.2056 4.4145 0.9024 H 0 0 0 0 0 0 -0.0484 6.6232 2.8776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03993210 > -22.4429 > 9.27784e-05 > 1 > ZINC03993210-1922 $$$$ ZINC03993211 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8612 -4.8421 0.3874 C 0 0 0 0 0 0 -0.0434 -3.7122 0.6529 O 0 0 0 0 0 0 -0.6017 -2.4595 0.5262 C 0 0 0 0 0 0 0.2230 -1.3604 0.8344 C 0 0 0 0 0 0 -0.2625 -0.0423 0.7335 C 0 0 0 0 0 0 -1.5849 0.2018 0.3070 C 0 0 0 0 0 0 -2.4233 -0.8985 0.0126 C 0 0 0 0 0 0 -1.9361 -2.2169 0.1166 C 0 0 0 0 0 0 -2.0903 1.6127 0.2125 C 0 0 0 0 0 0 -1.6746 2.4740 0.9886 O 0 0 0 0 0 0 -2.9042 1.8346 -0.8310 N 0 0 0 0 0 0 -3.5978 3.0163 -1.1801 C 0 0 0 0 0 0 -3.8046 4.0299 -0.3323 N 0 0 0 0 0 0 -4.5254 5.0587 -0.9169 N 0 0 0 0 0 0 -4.8440 4.8004 -2.1919 C 0 0 0 0 0 0 -4.3079 3.2260 -2.7737 S 0 0 0 0 0 0 -5.5660 5.7927 -3.0515 C 0 0 0 0 0 0 -4.5358 6.6721 -3.7686 C 0 0 0 0 0 0 -4.6622 6.8980 -4.9709 O 0 0 0 0 0 0 -3.5267 7.1588 -3.0280 N 0 0 0 0 0 0 -2.4372 7.8059 -3.5219 N 0 0 0 0 0 0 -1.3557 7.8072 -2.8188 C 0 0 0 0 0 0 -1.2278 7.1473 -1.5062 C 0 0 0 0 0 0 -0.4431 5.9784 -1.4201 C 0 0 0 0 0 0 -0.3827 5.2499 -0.2180 C 0 0 0 0 0 0 -1.0936 5.6970 0.9108 C 0 0 0 0 0 0 -1.8394 6.8894 0.8477 C 0 0 0 0 0 0 -1.9201 7.6132 -0.3587 C 0 0 0 0 0 0 -2.7026 8.7361 -0.4040 O 0 0 0 0 0 0 -1.0915 4.9498 2.0493 O 0 0 0 0 0 0 -0.2804 -5.7510 0.5443 H 0 0 0 0 0 0 -1.7196 -4.8798 1.0595 H 0 0 0 0 0 0 -1.2095 -4.8482 -0.6462 H 0 0 0 0 0 0 1.2393 -1.5332 1.1580 H 0 0 0 0 0 0 0.3867 0.7849 0.9855 H 0 0 0 0 0 0 -3.4526 -0.7469 -0.2782 H 0 0 0 0 0 0 -2.6088 -3.0281 -0.1162 H 0 0 0 0 0 0 -3.0237 1.0543 -1.4538 H 0 0 0 0 0 0 -6.1842 5.2673 -3.7794 H 0 0 0 0 0 0 -6.2208 6.4125 -2.4388 H 0 0 0 0 0 0 -3.4802 6.9009 -2.0469 H 0 0 0 0 0 0 -0.4712 8.2997 -3.2242 H 0 0 0 0 0 0 0.0853 5.6120 -2.2881 H 0 0 0 0 0 0 0.1930 4.3370 -0.1679 H 0 0 0 0 0 0 -2.3869 7.2243 1.7166 H 0 0 0 0 0 0 -2.7073 9.1676 -1.2475 H 0 0 0 0 0 0 -1.2413 4.0258 1.8483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03993211 > 6.44857 > 6.69013e-05 > 1 > ZINC03993211-1923 $$$$ ZINC03993222 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.6212 -0.0369 2.8917 C 0 0 0 0 0 0 -3.7800 0.2757 2.1544 C 0 0 0 0 0 0 -3.6752 0.6730 0.8088 C 0 0 0 0 0 0 -2.4096 0.7539 0.1960 C 0 0 0 0 0 0 -1.2509 0.4427 0.9346 C 0 0 0 0 0 0 -1.3476 0.0569 2.2920 C 0 0 0 0 0 0 -0.1521 -0.2842 3.0863 C 0 0 0 0 0 0 0.9321 0.4095 3.1638 N 0 0 0 0 0 0 0.9973 1.6350 2.5827 N 0 0 0 0 0 0 2.0976 2.4007 2.5564 C 0 0 0 0 0 0 3.1757 2.0567 3.0390 O 0 0 0 0 0 0 1.9566 3.7611 1.8677 C 0 0 0 0 0 0 2.9340 4.8183 2.4133 C 0 0 0 0 0 0 2.7621 6.1860 1.7336 C 0 0 0 0 0 0 3.7344 7.2459 2.2838 C 0 0 0 0 0 0 3.6312 8.5936 1.5637 C 0 0 0 0 0 0 2.6228 8.8833 0.9212 O 0 0 0 0 0 0 4.6930 9.4040 1.6792 N 0 0 0 0 0 0 4.7770 10.6397 1.1226 N 0 0 0 0 0 0 5.8696 11.3175 1.2206 C 0 0 0 0 0 0 7.1458 10.8331 1.7804 C 0 0 0 0 0 0 7.8441 11.6427 2.7010 C 0 0 0 0 0 0 9.0683 11.2080 3.2456 C 0 0 0 0 0 0 9.6095 9.9663 2.8651 C 0 0 0 0 0 0 8.9285 9.1582 1.9339 C 0 0 0 0 0 0 7.7034 9.5929 1.3909 C 0 0 0 0 0 0 10.7944 9.5598 3.4003 O 0 0 0 0 0 0 -4.8051 0.9714 0.1088 O 0 0 0 0 0 0 -2.7172 -0.3408 3.9244 H 0 0 0 0 0 0 -4.7522 0.2091 2.6216 H 0 0 0 0 0 0 -2.3154 1.0455 -0.8398 H 0 0 0 0 0 0 -0.2858 0.4853 0.4493 H 0 0 0 0 0 0 -0.1986 -1.2068 3.6663 H 0 0 0 0 0 0 0.1389 1.9700 2.1722 H 0 0 0 0 0 0 2.1232 3.6175 0.7999 H 0 0 0 0 0 0 0.9330 4.1183 1.9850 H 0 0 0 0 0 0 2.7908 4.9224 3.4901 H 0 0 0 0 0 0 3.9595 4.4709 2.2749 H 0 0 0 0 0 0 2.9108 6.0807 0.6576 H 0 0 0 0 0 0 1.7360 6.5336 1.8662 H 0 0 0 0 0 0 3.5426 7.4107 3.3444 H 0 0 0 0 0 0 4.7576 6.8787 2.1982 H 0 0 0 0 0 0 5.4925 9.1140 2.2216 H 0 0 0 0 0 0 5.8527 12.3484 0.8646 H 0 0 0 0 0 0 7.4408 12.5990 3.0026 H 0 0 0 0 0 0 9.5947 11.8293 3.9561 H 0 0 0 0 0 0 9.3384 8.2082 1.6234 H 0 0 0 0 0 0 7.1995 8.9762 0.6596 H 0 0 0 0 0 0 11.0983 8.7228 3.0845 H 0 0 0 0 0 0 -4.6535 1.2166 -0.7910 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03993222 > 15.5794 > 0.000138931 > 1 > ZINC03993222-1924 $$$$ ZINC03993223 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 6.3389 14.2285 2.2538 C 0 0 0 0 0 0 6.5620 15.5992 2.4909 C 0 0 0 0 0 0 7.8089 16.0337 2.9804 C 0 0 0 0 0 0 8.8289 15.0981 3.2316 C 0 0 0 0 0 0 8.6054 13.7276 2.9944 C 0 0 0 0 0 0 7.3591 13.2807 2.5036 C 0 0 0 0 0 0 7.1528 11.8433 2.2647 C 0 0 0 0 0 0 6.0410 11.3780 1.8183 N 0 0 0 0 0 0 5.9532 10.0393 1.6328 N 0 0 0 0 0 0 4.8550 9.4179 1.1773 C 0 0 0 0 0 0 3.8169 10.0077 0.8794 O 0 0 0 0 0 0 4.9486 7.8961 1.0337 C 0 0 0 0 0 0 3.5847 7.1927 1.1615 C 0 0 0 0 0 0 3.6971 5.6636 1.0544 C 0 0 0 0 0 0 2.3339 4.9602 1.1876 C 0 0 0 0 0 0 2.4205 3.4423 1.0048 C 0 0 0 0 0 0 3.4678 2.8445 1.2477 O 0 0 0 0 0 0 1.3066 2.8365 0.5691 N 0 0 0 0 0 0 1.1931 1.4992 0.3629 N 0 0 0 0 0 0 0.1074 1.0140 -0.1359 C 0 0 0 0 0 0 -1.0329 1.7917 -0.6573 C 0 0 0 0 0 0 -2.3422 1.4352 -0.2712 C 0 0 0 0 0 0 -3.4495 2.1561 -0.7595 C 0 0 0 0 0 0 -3.2571 3.2311 -1.6466 C 0 0 0 0 0 0 -1.9550 3.5843 -2.0513 C 0 0 0 0 0 0 -0.8480 2.8638 -1.5613 C 0 0 0 0 0 0 -4.3378 3.9184 -2.1105 O 0 0 0 0 0 0 8.0388 17.3560 3.2144 O 0 0 0 0 0 0 5.3767 13.9090 1.8779 H 0 0 0 0 0 0 5.7681 16.3040 2.2928 H 0 0 0 0 0 0 9.7849 15.4334 3.6073 H 0 0 0 0 0 0 9.4008 13.0243 3.1934 H 0 0 0 0 0 0 7.9833 11.1690 2.4802 H 0 0 0 0 0 0 6.7755 9.5027 1.8600 H 0 0 0 0 0 0 5.6302 7.5057 1.7900 H 0 0 0 0 0 0 5.3908 7.6749 0.0620 H 0 0 0 0 0 0 2.9116 7.5624 0.3859 H 0 0 0 0 0 0 3.1266 7.4610 2.1150 H 0 0 0 0 0 0 4.3726 5.2924 1.8272 H 0 0 0 0 0 0 4.1520 5.3961 0.0991 H 0 0 0 0 0 0 1.6412 5.3685 0.4510 H 0 0 0 0 0 0 1.9069 5.1599 2.1707 H 0 0 0 0 0 0 0.4754 3.3783 0.3874 H 0 0 0 0 0 0 0.0147 -0.0721 -0.1720 H 0 0 0 0 0 0 -2.5055 0.6117 0.4094 H 0 0 0 0 0 0 -4.4495 1.8829 -0.4542 H 0 0 0 0 0 0 -1.7933 4.3994 -2.7415 H 0 0 0 0 0 0 0.1459 3.1276 -1.8954 H 0 0 0 0 0 0 -4.1276 4.6150 -2.7132 H 0 0 0 0 0 0 7.3004 17.9122 3.0197 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03993223 > 10.3738 > 0.000124478 > 1 > ZINC03993223-1925 $$$$ ZINC03993224 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.3422 1.4351 -0.2719 C 0 0 0 0 0 0 -3.4492 2.1562 -0.7604 C 0 0 0 0 0 0 -3.2563 3.2313 -1.6473 C 0 0 0 0 0 0 -1.9541 3.5845 -2.0514 C 0 0 0 0 0 0 -0.8473 2.8638 -1.5611 C 0 0 0 0 0 0 -1.0327 1.7915 -0.6575 C 0 0 0 0 0 0 0.1073 1.0138 -0.1357 C 0 0 0 0 0 0 1.1927 1.4988 0.3639 N 0 0 0 0 0 0 1.3059 2.8361 0.5704 N 0 0 0 0 0 0 2.4195 3.4419 1.0069 C 0 0 0 0 0 0 3.4668 2.8441 1.2501 O 0 0 0 0 0 0 2.3328 4.9597 1.1899 C 0 0 0 0 0 0 3.6960 5.6633 1.0575 C 0 0 0 0 0 0 3.5834 7.1924 1.1648 C 0 0 0 0 0 0 4.9473 7.8959 1.0378 C 0 0 0 0 0 0 4.8536 9.4176 1.1816 C 0 0 0 0 0 0 3.8156 10.0074 0.8834 O 0 0 0 0 0 0 5.9515 10.0390 1.6378 N 0 0 0 0 0 0 6.0391 11.3778 1.8237 N 0 0 0 0 0 0 7.1506 11.8430 2.2708 C 0 0 0 0 0 0 7.3567 13.2803 2.5101 C 0 0 0 0 0 0 6.3365 14.2282 2.2599 C 0 0 0 0 0 0 6.5594 15.5988 2.4975 C 0 0 0 0 0 0 7.8060 16.0333 2.9878 C 0 0 0 0 0 0 8.8260 15.0977 3.2393 C 0 0 0 0 0 0 8.6027 13.7273 3.0017 C 0 0 0 0 0 0 8.0357 17.3556 3.2221 O 0 0 0 0 0 0 -4.3369 3.9189 -2.1114 O 0 0 0 0 0 0 -2.5059 0.6115 0.4085 H 0 0 0 0 0 0 -4.4494 1.8831 -0.4555 H 0 0 0 0 0 0 -1.7921 4.3998 -2.7414 H 0 0 0 0 0 0 0.1467 3.1276 -1.8948 H 0 0 0 0 0 0 0.0147 -0.0724 -0.1721 H 0 0 0 0 0 0 0.4748 3.3780 0.3884 H 0 0 0 0 0 0 1.6405 5.3682 0.4531 H 0 0 0 0 0 0 1.9053 5.1593 2.1728 H 0 0 0 0 0 0 4.3712 5.2920 1.8306 H 0 0 0 0 0 0 4.1513 5.3960 0.1024 H 0 0 0 0 0 0 2.9107 7.5622 0.3889 H 0 0 0 0 0 0 3.1249 7.4605 2.1181 H 0 0 0 0 0 0 5.6286 7.5054 1.7944 H 0 0 0 0 0 0 5.3900 7.6749 0.0663 H 0 0 0 0 0 0 6.7737 9.5025 1.8654 H 0 0 0 0 0 0 7.9810 11.1687 2.4866 H 0 0 0 0 0 0 5.3745 13.9086 1.8834 H 0 0 0 0 0 0 5.7656 16.3036 2.2990 H 0 0 0 0 0 0 9.7817 15.4330 3.6156 H 0 0 0 0 0 0 9.3980 13.0240 3.2010 H 0 0 0 0 0 0 7.2974 17.9118 3.0271 H 0 0 0 0 0 0 -4.1264 4.6155 -2.7140 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03993224 > 10.3741 > 8.71638e-05 > 1 > ZINC03993224-1926 $$$$ ZINC03993229 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.5495 0.8126 1.6145 C 0 0 0 0 0 0 1.2459 1.5833 1.5868 C 0 0 0 0 0 0 0.0188 0.8975 1.4922 C 0 0 0 0 0 0 -1.1928 1.6157 1.4639 C 0 0 0 0 0 0 -1.1960 3.0274 1.5257 C 0 0 0 0 0 0 0.0404 3.7061 1.6194 C 0 0 0 0 0 0 1.2534 2.9908 1.6488 C 0 0 0 0 0 0 -2.4647 3.7700 1.5036 C 0 0 0 0 0 0 -3.7327 3.2899 1.7420 C 0 0 0 0 0 0 -4.9629 4.5183 1.6078 S 0 0 0 0 0 0 -3.6971 5.6754 1.2228 C 0 0 0 0 0 0 -2.4709 5.1410 1.2065 N 0 0 0 0 0 0 -3.8719 7.0535 0.9363 N 0 0 0 0 0 0 -5.0161 7.7534 0.7858 C 0 0 0 0 0 0 -6.1685 7.3375 0.9357 O 0 0 0 0 0 0 -4.6418 9.1444 0.4018 C 0 0 0 0 0 0 -5.5280 10.0730 0.2247 N 0 0 0 0 0 0 -5.1741 11.3336 -0.0253 N 0 0 0 0 0 0 -6.0430 12.3385 -0.2519 C 0 0 0 0 0 0 -7.4344 12.1156 -0.3627 C 0 0 0 0 0 0 -8.3132 13.1908 -0.6008 C 0 0 0 0 0 0 -7.8149 14.5084 -0.7215 C 0 0 0 0 0 0 -6.4239 14.7253 -0.6283 C 0 0 0 0 0 0 -5.5450 13.6499 -0.3910 C 0 0 0 0 0 0 -8.7333 15.6652 -0.9867 C 0 0 0 0 0 0 -8.3750 16.6505 -1.6200 O 0 0 0 0 0 0 -9.9358 15.5965 -0.4310 N 0 0 0 0 0 0 -3.1861 9.1115 0.3216 C 0 0 0 0 0 0 -2.3771 10.0919 -0.1280 C 0 0 0 0 0 0 -2.7760 7.8594 0.6917 N 0 0 0 0 0 0 2.9238 0.6704 0.6005 H 0 0 0 0 0 0 3.3064 1.3480 2.1886 H 0 0 0 0 0 0 2.4132 -0.1679 2.0717 H 0 0 0 0 0 0 0.0007 -0.1816 1.4391 H 0 0 0 0 0 0 -2.1211 1.0711 1.3852 H 0 0 0 0 0 0 0.0633 4.7845 1.6737 H 0 0 0 0 0 0 2.1876 3.5290 1.7199 H 0 0 0 0 0 0 -4.0213 2.2831 1.9981 H 0 0 0 0 0 0 -4.1993 11.5916 0.0293 H 0 0 0 0 0 0 -7.8382 11.1173 -0.2731 H 0 0 0 0 0 0 -9.3686 12.9879 -0.7026 H 0 0 0 0 0 0 -6.0300 15.7260 -0.7391 H 0 0 0 0 0 0 -4.4858 13.8475 -0.3195 H 0 0 0 0 0 0 -10.1773 14.8045 0.1398 H 0 0 0 0 0 0 -10.5621 16.3727 -0.5662 H 0 0 0 0 0 0 -2.7254 11.0496 -0.4770 H 0 0 0 0 0 0 -1.3091 9.9339 -0.1750 H 0 0 0 0 0 0 -1.9158 7.4086 0.4048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03993229 > 51.1264 > 6.36646e-05 > 1 > ZINC03993229-1927 $$$$ ZINC03995177 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.2324 6.1326 1.8846 C 0 0 0 0 0 0 1.6350 7.1283 1.0728 C 0 0 0 0 0 0 2.2913 7.6091 -0.0834 C 0 0 0 0 0 0 3.5505 7.0742 -0.4077 C 0 0 0 0 0 0 4.1326 6.0926 0.3986 C 0 0 0 0 0 0 3.4988 5.6011 1.5528 C 0 0 0 0 0 0 5.4131 5.7672 -0.1838 C 0 0 0 0 0 0 6.3078 4.9288 0.2324 N 0 0 0 0 0 0 7.4818 4.8034 -0.4349 N 0 0 0 0 0 0 8.5653 4.1428 -0.0051 C 0 0 0 0 0 0 8.5812 3.4087 0.9803 O 0 0 0 0 0 0 9.8345 4.3881 -0.8255 C 0 0 0 0 0 0 9.7487 5.7004 -1.3691 O 0 0 0 0 0 0 10.8221 6.0766 -2.2270 C 0 0 0 0 0 0 10.5548 7.5026 -2.7203 C 0 0 0 0 0 0 11.1254 7.9449 -3.7143 O 0 0 0 0 0 0 9.6622 8.1869 -1.9924 N 0 0 0 0 0 0 9.1175 9.3856 -2.3077 N 0 0 0 0 0 0 8.2065 9.8646 -1.5280 C 0 0 0 0 0 0 7.6160 9.4342 -0.2662 C 0 0 0 0 0 0 7.8777 8.3401 0.5853 C 0 0 0 0 0 0 7.0904 8.2002 1.7493 C 0 0 0 0 0 0 6.0735 9.1377 2.0478 C 0 0 0 0 0 0 5.8374 10.2395 1.1963 C 0 0 0 0 0 0 6.6269 10.3757 0.0408 C 0 0 0 0 0 0 6.5442 11.3982 -0.9039 N 0 0 0 0 0 0 7.4296 11.0839 -1.7526 C 0 0 0 0 0 0 7.7093 11.7969 -2.8901 O 0 0 0 0 0 0 5.3745 6.6863 -1.3429 C 0 0 0 0 0 0 4.3538 7.4189 -1.4940 N 0 0 0 0 0 0 6.4572 6.6988 -2.1909 O 0 0 0 0 0 0 1.7163 5.7769 2.7650 H 0 0 0 0 0 0 0.6663 7.5261 1.3395 H 0 0 0 0 0 0 1.8385 8.3701 -0.7025 H 0 0 0 0 0 0 3.9698 4.8436 2.1630 H 0 0 0 0 0 0 7.5786 5.3834 -1.2617 H 0 0 0 0 0 0 10.7149 4.2925 -0.1883 H 0 0 0 0 0 0 9.9016 3.6414 -1.6177 H 0 0 0 0 0 0 11.7732 6.0482 -1.6936 H 0 0 0 0 0 0 10.8878 5.4012 -3.0812 H 0 0 0 0 0 0 9.2624 7.6995 -1.2052 H 0 0 0 0 0 0 8.6469 7.6139 0.3760 H 0 0 0 0 0 0 7.2606 7.3639 2.4135 H 0 0 0 0 0 0 5.4742 9.0134 2.9384 H 0 0 0 0 0 0 5.0672 10.9615 1.4263 H 0 0 0 0 0 0 7.1289 12.5384 -2.8392 H 0 0 0 0 0 0 6.1951 7.3034 -2.8705 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 M END > ZINC03995177 > 75.13 > 6.82798e-05 > 1 > ZINC03995177-1928 $$$$ ZINC03995178 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.6909 -2.4662 -1.8725 C 0 0 0 0 0 0 2.0948 -2.5397 -2.0320 C 0 0 0 0 0 0 2.9493 -1.6947 -1.2901 C 0 0 0 0 0 0 2.3729 -0.7749 -0.3966 C 0 0 0 0 0 0 0.9831 -0.6910 -0.2525 C 0 0 0 0 0 0 0.1171 -1.5378 -0.9764 C 0 0 0 0 0 0 0.7409 0.3688 0.7190 C 0 0 0 0 0 0 -0.3195 0.9165 1.2121 N 0 0 0 0 0 0 -1.5265 0.5010 0.7609 N 0 0 0 0 0 0 -2.7027 1.0936 1.0070 C 0 0 0 0 0 0 -2.8664 1.9984 1.8214 O 0 0 0 0 0 0 -3.8706 0.5755 0.1632 C 0 0 0 0 0 0 -3.3385 0.0465 -1.0483 O 0 0 0 0 0 0 -4.3107 -0.5038 -1.9330 C 0 0 0 0 0 0 -3.5845 -0.9943 -3.1886 C 0 0 0 0 0 0 -4.0473 -1.9069 -3.8681 O 0 0 0 0 0 0 -2.4289 -0.3683 -3.4490 N 0 0 0 0 0 0 -1.5074 -0.7525 -4.3635 N 0 0 0 0 0 0 -0.3533 -0.1733 -4.3514 C 0 0 0 0 0 0 0.2405 0.8993 -3.5623 C 0 0 0 0 0 0 -0.2695 1.7253 -2.5383 C 0 0 0 0 0 0 0.5982 2.6755 -1.9566 C 0 0 0 0 0 0 1.9383 2.7903 -2.3954 C 0 0 0 0 0 0 2.4304 1.9656 -3.4310 C 0 0 0 0 0 0 1.5612 1.0240 -4.0092 C 0 0 0 0 0 0 1.8686 0.1358 -5.0394 N 0 0 0 0 0 0 0.7906 -0.5085 -5.1998 C 0 0 0 0 0 0 0.6131 -1.5192 -6.1096 O 0 0 0 0 0 0 2.1239 0.7427 1.0158 C 0 0 0 0 0 0 3.0555 0.1285 0.4175 N 0 0 0 0 0 0 2.3122 1.7544 1.9222 O 0 0 0 0 0 0 0.0513 -3.1209 -2.4490 H 0 0 0 0 0 0 2.5189 -3.2511 -2.7262 H 0 0 0 0 0 0 4.0219 -1.7520 -1.4067 H 0 0 0 0 0 0 -0.9551 -1.4979 -0.8722 H 0 0 0 0 0 0 -1.5207 -0.2278 0.0654 H 0 0 0 0 0 0 -4.5641 1.3916 -0.0451 H 0 0 0 0 0 0 -4.4058 -0.1935 0.7218 H 0 0 0 0 0 0 -4.8326 -1.3374 -1.4608 H 0 0 0 0 0 0 -5.0502 0.2471 -2.2144 H 0 0 0 0 0 0 -2.1547 0.3639 -2.8137 H 0 0 0 0 0 0 -1.2861 1.6539 -2.1869 H 0 0 0 0 0 0 0.2380 3.3150 -1.1621 H 0 0 0 0 0 0 2.5922 3.5180 -1.9364 H 0 0 0 0 0 0 3.4521 2.0545 -3.7711 H 0 0 0 0 0 0 1.4412 -1.5647 -6.5582 H 0 0 0 0 0 0 3.2502 1.8271 1.9852 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 M END > ZINC03995178 > 74.5195 > 0.000133442 > 1 > ZINC03995178-1929 $$$$ ZINC03995179 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.0731 6.6336 1.3799 C 0 0 0 0 0 0 0.7778 7.6209 0.4077 C 0 0 0 0 0 0 1.7581 8.0367 -0.5224 C 0 0 0 0 0 0 3.0326 7.4461 -0.4584 C 0 0 0 0 0 0 3.3157 6.4736 0.5041 C 0 0 0 0 0 0 2.3565 6.0454 1.4382 C 0 0 0 0 0 0 4.6907 6.0743 0.3150 C 0 0 0 0 0 0 5.3845 5.2079 0.9811 N 0 0 0 0 0 0 6.6856 4.9933 0.6646 N 0 0 0 0 0 0 7.5369 4.1805 1.3046 C 0 0 0 0 0 0 7.2169 3.4322 2.2259 O 0 0 0 0 0 0 8.9859 4.2493 0.8120 C 0 0 0 0 0 0 9.1653 5.5038 0.1659 O 0 0 0 0 0 0 10.4490 5.7255 -0.4054 C 0 0 0 0 0 0 10.4599 7.1393 -0.9953 C 0 0 0 0 0 0 11.2507 7.4475 -1.8845 O 0 0 0 0 0 0 9.5502 7.9737 -0.4744 N 0 0 0 0 0 0 9.2760 9.2325 -0.8975 N 0 0 0 0 0 0 8.3212 9.9082 -0.3428 C 0 0 0 0 0 0 7.8491 11.2364 -0.6570 C 0 0 0 0 0 0 8.2812 12.1580 -1.6266 C 0 0 0 0 0 0 7.6092 13.3987 -1.7004 C 0 0 0 0 0 0 6.5375 13.6899 -0.8208 C 0 0 0 0 0 0 6.1195 12.7480 0.1472 C 0 0 0 0 0 0 6.7936 11.5160 0.2150 C 0 0 0 0 0 0 6.5337 10.4642 1.0928 N 0 0 0 0 0 0 7.3901 9.5925 0.7633 C 0 0 0 0 0 0 7.5061 8.3658 1.3730 O 0 0 0 0 0 0 5.0248 6.9483 -0.8316 C 0 0 0 0 0 0 4.1259 7.7183 -1.2798 N 0 0 0 0 0 0 6.2971 6.8764 -1.3474 O 0 0 0 0 0 0 0.3113 6.3274 2.0826 H 0 0 0 0 0 0 -0.2081 8.0620 0.3753 H 0 0 0 0 0 0 1.5347 8.7897 -1.2644 H 0 0 0 0 0 0 2.5978 5.2911 2.1737 H 0 0 0 0 0 0 7.0603 5.5676 -0.0840 H 0 0 0 0 0 0 9.6691 4.1502 1.6567 H 0 0 0 0 0 0 9.1723 3.4262 0.1210 H 0 0 0 0 0 0 11.2304 5.6435 0.3512 H 0 0 0 0 0 0 10.6524 4.9954 -1.1900 H 0 0 0 0 0 0 8.9487 7.6114 0.2588 H 0 0 0 0 0 0 9.1005 11.9204 -2.2902 H 0 0 0 0 0 0 7.9159 14.1309 -2.4339 H 0 0 0 0 0 0 6.0330 14.6430 -0.8892 H 0 0 0 0 0 0 5.3022 12.9684 0.8188 H 0 0 0 0 0 0 6.8697 8.4057 2.0720 H 0 0 0 0 0 0 6.2669 7.4600 -2.0916 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 M END > ZINC03995179 > 76.6352 > 0.000106408 > 1 > ZINC03995179-1930 $$$$ ZINC03995180 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.1109 8.1589 1.7622 C 0 0 0 0 0 0 6.1059 9.1023 2.0811 C 0 0 0 0 0 0 5.8786 10.2212 1.2498 C 0 0 0 0 0 0 6.6648 10.3687 0.0935 C 0 0 0 0 0 0 7.6420 9.4216 -0.2340 C 0 0 0 0 0 0 7.8950 8.3101 0.5974 C 0 0 0 0 0 0 8.2324 9.8674 -1.4905 C 0 0 0 0 0 0 9.1334 9.3910 -2.2833 N 0 0 0 0 0 0 9.6650 8.1805 -1.9916 N 0 0 0 0 0 0 10.5455 7.4981 -2.7360 C 0 0 0 0 0 0 11.1160 7.9505 -3.7256 O 0 0 0 0 0 0 10.7977 6.0606 -2.2690 C 0 0 0 0 0 0 9.7241 5.6827 -1.4121 O 0 0 0 0 0 0 9.7964 4.3601 -0.8920 C 0 0 0 0 0 0 8.5282 4.1160 -0.0696 C 0 0 0 0 0 0 8.5395 3.3639 0.9022 O 0 0 0 0 0 0 7.4508 4.7970 -0.4825 N 0 0 0 0 0 0 6.2815 4.9247 0.1926 N 0 0 0 0 0 0 5.3950 5.7807 -0.2048 C 0 0 0 0 0 0 4.1215 6.1116 0.3898 C 0 0 0 0 0 0 3.4867 5.6069 1.5378 C 0 0 0 0 0 0 2.2283 6.1474 1.8848 C 0 0 0 0 0 0 1.6393 7.1645 1.0937 C 0 0 0 0 0 0 2.2962 7.6580 -0.0568 C 0 0 0 0 0 0 3.5474 7.1141 -0.3964 C 0 0 0 0 0 0 4.3498 7.4682 -1.4804 N 0 0 0 0 0 0 5.3622 6.7206 -1.3472 C 0 0 0 0 0 0 6.4410 6.7352 -2.2001 O 0 0 0 0 0 0 7.4680 11.0987 -1.6910 C 0 0 0 0 0 0 6.5897 11.4082 -0.8331 N 0 0 0 0 0 0 7.7504 11.8278 -2.8175 O 0 0 0 0 0 0 7.2745 7.3094 2.4111 H 0 0 0 0 0 0 5.5088 8.9693 2.9721 H 0 0 0 0 0 0 5.1175 10.9477 1.4956 H 0 0 0 0 0 0 8.6552 7.5792 0.3723 H 0 0 0 0 0 0 9.2634 7.6844 -1.2108 H 0 0 0 0 0 0 11.7510 6.0112 -1.7414 H 0 0 0 0 0 0 10.8506 5.3994 -3.1352 H 0 0 0 0 0 0 10.6786 4.2424 -0.2611 H 0 0 0 0 0 0 9.8502 3.6266 -1.6976 H 0 0 0 0 0 0 7.5508 5.3903 -1.2994 H 0 0 0 0 0 0 3.9512 4.8329 2.1321 H 0 0 0 0 0 0 1.7118 5.7822 2.7611 H 0 0 0 0 0 0 0.6766 7.5689 1.3719 H 0 0 0 0 0 0 1.8497 8.4351 -0.6604 H 0 0 0 0 0 0 6.1832 7.3549 -2.8676 H 0 0 0 0 0 0 7.1782 12.5745 -2.7516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 30 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 M END > ZINC03995180 > 75.1279 > 8.535e-05 > 1 > ZINC03995180-1931 $$$$ ZINC03995292 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.8856 -5.2772 -2.2886 C 0 0 0 0 0 0 -1.9499 -4.2241 -2.3465 C 0 0 0 0 0 0 -0.8971 -4.1479 -1.4033 C 0 0 0 0 0 0 -0.7758 -5.1497 -0.4165 C 0 0 0 0 0 0 -1.7288 -6.1828 -0.3469 C 0 0 0 0 0 0 -2.7814 -6.2549 -1.2799 C 0 0 0 0 0 0 -1.6452 -7.3633 0.9976 S 0 0 0 0 0 0 -2.7825 -8.2919 0.9244 O 0 0 0 0 0 0 -0.2640 -7.8391 1.1492 O 0 0 0 0 0 0 -1.9238 -6.3881 2.3934 N 0 0 0 0 0 0 -2.8308 -5.4136 2.5798 C 0 0 0 0 0 0 -2.5290 -4.3554 3.4632 C 0 0 0 0 0 0 -3.4498 -3.3070 3.6575 C 0 0 0 0 0 0 -4.6803 -3.3125 2.9738 C 0 0 0 0 0 0 -4.9949 -4.3739 2.1053 C 0 0 0 0 0 0 -4.0760 -5.4235 1.9126 C 0 0 0 0 0 0 -5.7944 -2.0128 3.1900 Cl 0 0 0 0 0 0 0.0873 -3.0196 -1.4396 C 0 0 0 0 0 0 1.2859 -3.2126 -1.2515 O 0 0 0 0 0 0 -0.4763 -1.8125 -1.5790 N 0 0 0 0 0 0 0.1919 -0.6304 -1.6106 N 0 0 0 0 0 0 -0.4355 0.4501 -1.2892 C 0 0 0 0 0 0 -1.7675 0.5004 -0.6572 C 0 0 0 0 0 0 -2.0477 -0.2658 0.4998 C 0 0 0 0 0 0 -3.3219 -0.2220 1.0982 C 0 0 0 0 0 0 -4.3248 0.5923 0.5409 C 0 0 0 0 0 0 -4.0439 1.3676 -0.5959 C 0 0 0 0 0 0 -2.7710 1.3339 -1.1950 C 0 0 0 0 0 0 -5.0450 2.1398 -1.0910 O 0 0 0 0 0 0 -5.5795 0.6529 1.0772 O 0 0 0 0 0 0 -3.6857 -5.3328 -3.0134 H 0 0 0 0 0 0 -2.0385 -3.4816 -3.1279 H 0 0 0 0 0 0 0.0253 -5.1138 0.3089 H 0 0 0 0 0 0 -3.5034 -7.0564 -1.2129 H 0 0 0 0 0 0 -1.1470 -6.4199 3.0337 H 0 0 0 0 0 0 -1.5869 -4.3319 3.9920 H 0 0 0 0 0 0 -3.2106 -2.4972 4.3311 H 0 0 0 0 0 0 -5.9432 -4.3861 1.5881 H 0 0 0 0 0 0 -4.3434 -6.2369 1.2536 H 0 0 0 0 0 0 -1.4823 -1.7478 -1.6011 H 0 0 0 0 0 0 0.0569 1.4036 -1.4850 H 0 0 0 0 0 0 -1.2776 -0.8870 0.9365 H 0 0 0 0 0 0 -3.5133 -0.8105 1.9817 H 0 0 0 0 0 0 -2.5778 1.9370 -2.0707 H 0 0 0 0 0 0 -5.7897 1.9998 -0.5159 H 0 0 0 0 0 0 -5.7085 0.0704 1.8138 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC03995292 > -18.026 > 0.00016356 > 1 > ZINC03995292-1932 $$$$ ZINC03997178 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 16.9647 7.7439 5.5552 C 0 0 0 0 0 0 17.7407 7.4887 4.3937 O 0 0 0 0 0 0 17.0899 7.0515 3.2581 C 0 0 0 0 0 0 15.6931 6.8294 3.1644 C 0 0 0 0 0 0 15.1134 6.3799 1.9561 C 0 0 0 0 0 0 15.9424 6.1520 0.8332 C 0 0 0 0 0 0 17.3297 6.3701 0.9189 C 0 0 0 0 0 0 17.8933 6.8166 2.1261 C 0 0 0 0 0 0 19.2329 7.0307 2.2210 O 0 0 0 0 0 0 13.6591 6.1590 1.8948 C 0 0 0 0 0 0 13.0752 5.7540 0.8239 N 0 0 0 0 0 0 11.7321 5.5780 0.8649 N 0 0 0 0 0 0 10.9960 5.1872 -0.1868 C 0 0 0 0 0 0 11.4500 5.0097 -1.3161 O 0 0 0 0 0 0 9.5220 5.0501 0.0725 C 0 0 0 0 0 0 8.6041 5.3762 -0.9489 C 0 0 0 0 0 0 7.2199 5.2207 -0.7452 C 0 0 0 0 0 0 6.7368 4.7274 0.4840 C 0 0 0 0 0 0 7.6484 4.3878 1.5056 C 0 0 0 0 0 0 9.0340 4.5450 1.3006 C 0 0 0 0 0 0 5.2494 4.5294 0.6878 C 0 0 0 0 0 0 4.8080 2.8367 0.2019 S 0 0 0 0 0 0 3.0593 2.7416 0.0512 C 0 0 0 0 0 0 2.3979 1.7091 -0.5319 N 0 0 0 0 0 0 2.8684 0.9067 -0.9325 H 0 0 0 0 0 0 1.0274 1.9492 -0.4820 C 0 0 0 0 0 0 -0.0573 1.2062 -0.9388 C 0 0 0 0 0 0 -1.3384 1.7572 -0.7174 C 0 0 0 0 0 0 -1.5038 2.9976 -0.0654 C 0 0 0 0 0 0 -0.3958 3.7429 0.3943 C 0 0 0 0 0 0 0.8625 3.1908 0.1700 C 0 0 0 0 0 0 16.2281 8.5289 5.3782 H 0 0 0 0 0 0 16.4579 6.8425 5.9021 H 0 0 0 0 0 0 17.6195 8.0826 6.3581 H 0 0 0 0 0 0 15.0513 7.0002 4.0143 H 0 0 0 0 0 0 15.5227 5.8088 -0.1024 H 0 0 0 0 0 0 17.9614 6.1954 0.0600 H 0 0 0 0 0 0 19.4363 7.3283 3.0976 H 0 0 0 0 0 0 13.0773 6.3518 2.7976 H 0 0 0 0 0 0 11.2775 5.7670 1.7428 H 0 0 0 0 0 0 8.9709 5.7403 -1.8998 H 0 0 0 0 0 0 6.5395 5.4701 -1.5465 H 0 0 0 0 0 0 7.2931 3.9870 2.4442 H 0 0 0 0 0 0 9.7179 4.2500 2.0836 H 0 0 0 0 0 0 4.6998 5.2480 0.0787 H 0 0 0 0 0 0 4.9832 4.7039 1.7309 H 0 0 0 0 0 0 0.0497 0.2532 -1.4407 H 0 0 0 0 0 0 -2.2166 1.2181 -1.0543 H 0 0 0 0 0 0 -2.5061 3.3831 0.0836 H 0 0 0 0 0 0 -0.5460 4.6921 0.8917 H 0 0 0 0 0 0 2.1414 3.6477 0.4855 N 0 3 0 0 0 0 2.3705 4.5058 0.9674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03997178 > 31.0229 > 7.24334e-05 > 1 > ZINC03997178-1933 $$$$ ZINC04000547 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -8.6417 -5.3149 -8.2901 C 0 0 0 0 0 0 -9.4624 -4.4350 -7.5474 C 0 0 0 0 0 0 -8.8803 -3.4925 -6.6739 C 0 0 0 0 0 0 -7.4802 -3.4598 -6.5703 C 0 0 0 0 0 0 -6.6343 -4.3259 -7.2993 C 0 0 0 0 0 0 -7.2339 -5.2623 -8.1678 C 0 0 0 0 0 0 -5.3187 -4.0564 -6.9868 N 0 0 0 0 0 0 -5.4195 -3.0563 -6.1017 C 0 0 0 0 0 0 -6.6876 -2.6388 -5.7934 O 0 0 0 0 0 0 -4.0682 -2.2480 -5.3110 S 0 0 0 0 0 0 -4.9728 -1.1449 -4.1860 C 0 0 0 0 0 0 -3.9887 -0.3449 -3.3531 C 0 0 0 0 0 0 -3.8383 1.0412 -3.5642 C 0 0 0 0 0 0 -2.9257 1.7804 -2.7865 C 0 0 0 0 0 0 -2.1406 1.1416 -1.8027 C 0 0 0 0 0 0 -2.3039 -0.2470 -1.5853 C 0 0 0 0 0 0 -3.2207 -0.9852 -2.3589 C 0 0 0 0 0 0 -1.1758 1.9473 -0.9811 C 0 0 0 0 0 0 -1.4323 3.1059 -0.6569 O 0 0 0 0 0 0 -0.0247 1.3217 -0.6961 N 0 0 0 0 0 0 0.9990 1.8649 0.0121 N 0 0 0 0 0 0 2.0376 1.1535 0.2979 C 0 0 0 0 0 0 2.1920 -0.3034 0.0904 C 0 0 0 0 0 0 1.1568 -1.2071 0.4407 C 0 0 0 0 0 0 1.3100 -2.5975 0.2527 C 0 0 0 0 0 0 2.5134 -3.1002 -0.2777 C 0 0 0 0 0 0 3.5499 -2.2128 -0.6051 C 0 0 0 0 0 0 3.4038 -0.8290 -0.4208 C 0 0 0 0 0 0 4.4728 -0.0568 -0.7650 O 0 0 0 0 0 0 4.7091 -2.7199 -1.1069 O 0 0 0 0 0 0 2.7141 -4.4367 -0.4794 O 0 0 0 0 0 0 -9.0950 -6.0348 -8.9588 H 0 0 0 0 0 0 -10.5387 -4.4853 -7.6509 H 0 0 0 0 0 0 -9.4880 -2.8107 -6.0982 H 0 0 0 0 0 0 -6.6044 -5.9321 -8.7340 H 0 0 0 0 0 0 -5.6141 -1.7315 -3.5271 H 0 0 0 0 0 0 -5.6147 -0.4768 -4.7615 H 0 0 0 0 0 0 -4.4213 1.5465 -4.3208 H 0 0 0 0 0 0 -2.8200 2.8447 -2.9478 H 0 0 0 0 0 0 -1.7387 -0.7549 -0.8183 H 0 0 0 0 0 0 -3.3345 -2.0468 -2.1913 H 0 0 0 0 0 0 0.1309 0.3978 -1.0659 H 0 0 0 0 0 0 2.8947 1.6716 0.7303 H 0 0 0 0 0 0 0.2411 -0.8342 0.8774 H 0 0 0 0 0 0 0.5053 -3.2638 0.5275 H 0 0 0 0 0 0 5.1373 -0.6578 -1.0864 H 0 0 0 0 0 0 4.5797 -3.6617 -1.1443 H 0 0 0 0 0 0 1.9752 -4.9761 -0.2385 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC04000547 > 7.20692 > 6.77334e-05 > 1 > ZINC04000547-1934 $$$$ ZINC04000559 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.5988 0.7568 3.6799 C 0 0 0 0 0 0 2.3684 -0.2060 4.7007 C 0 0 0 0 0 0 2.3818 -1.5880 4.4001 C 0 0 0 0 0 0 2.1796 -2.6966 5.2522 C 0 0 0 0 0 0 2.2371 -4.0196 4.7368 C 0 0 0 0 0 0 2.4969 -4.2646 3.3633 C 0 0 0 0 0 0 2.7007 -3.1662 2.5010 C 0 0 0 0 0 0 2.6318 -1.9044 3.0648 C 0 0 0 0 0 0 2.8604 -1.0166 2.0408 C 0 0 0 0 0 0 2.8466 0.3594 2.3399 C 0 0 0 0 0 0 3.0819 -1.7586 0.7683 C 0 0 0 0 0 0 3.2898 -1.2302 -0.3228 O 0 0 0 0 0 0 2.9772 -3.0753 1.1056 N 0 0 0 0 0 0 3.1118 -4.2808 0.2792 C 0 0 0 0 0 0 3.4904 -4.0906 -1.1821 C 0 0 0 0 0 0 2.5110 -3.7323 -2.1313 C 0 0 0 0 0 0 2.8655 -3.5515 -3.4824 C 0 0 0 0 0 0 4.2025 -3.7478 -3.9064 C 0 0 0 0 0 0 5.1786 -4.0960 -2.9475 C 0 0 0 0 0 0 4.8268 -4.2677 -1.5948 C 0 0 0 0 0 0 4.6076 -3.5512 -5.3419 C 0 0 0 0 0 0 5.7594 -3.2367 -5.6397 O 0 0 0 0 0 0 3.6462 -3.8035 -6.2421 N 0 0 0 0 0 0 3.7992 -3.7223 -7.5891 N 0 0 0 0 0 0 2.7664 -3.8137 -8.3579 C 0 0 0 0 0 0 1.3496 -3.8087 -7.9265 C 0 0 0 0 0 0 0.8906 -2.8462 -6.9957 C 0 0 0 0 0 0 -0.4558 -2.8214 -6.5856 C 0 0 0 0 0 0 -1.3642 -3.7565 -7.1146 C 0 0 0 0 0 0 -0.9254 -4.7065 -8.0561 C 0 0 0 0 0 0 0.4229 -4.7341 -8.4713 C 0 0 0 0 0 0 0.8137 -5.6674 -9.3930 O 0 0 0 0 0 0 -2.6717 -3.7472 -6.7282 O 0 0 0 0 0 0 2.5858 1.8084 3.9278 H 0 0 0 0 0 0 2.1826 0.1217 5.7130 H 0 0 0 0 0 0 1.9807 -2.5377 6.3021 H 0 0 0 0 0 0 2.0805 -4.8545 5.4046 H 0 0 0 0 0 0 2.5375 -5.2778 2.9907 H 0 0 0 0 0 0 3.0228 1.0879 1.5611 H 0 0 0 0 0 0 3.8499 -4.9324 0.7479 H 0 0 0 0 0 0 2.1663 -4.8226 0.3170 H 0 0 0 0 0 0 1.4885 -3.5730 -1.8208 H 0 0 0 0 0 0 2.1002 -3.2465 -4.1798 H 0 0 0 0 0 0 6.2078 -4.2262 -3.2535 H 0 0 0 0 0 0 5.5921 -4.5293 -0.8784 H 0 0 0 0 0 0 2.7388 -4.0952 -5.9171 H 0 0 0 0 0 0 2.9451 -3.9054 -9.4299 H 0 0 0 0 0 0 1.5736 -2.1061 -6.6024 H 0 0 0 0 0 0 -0.7793 -2.0760 -5.8734 H 0 0 0 0 0 0 -1.6386 -5.4114 -8.4575 H 0 0 0 0 0 0 0.1190 -6.2379 -9.6855 H 0 0 0 0 0 0 -2.8967 -3.0570 -6.1226 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04000559 > 81.7786 > 6.57442e-05 > 1 > ZINC04000559-1935 $$$$ ZINC04000673 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 -1.5312 -5.1238 -7.8253 C 0 0 0 0 0 0 -1.1279 -4.2247 -6.8075 C 0 0 0 0 0 0 0.2025 -3.7485 -6.7492 C 0 0 0 0 0 0 1.1068 -4.1948 -7.7372 C 0 0 0 0 0 0 0.7089 -5.0776 -8.7224 C 0 0 0 0 0 0 -0.6083 -5.5652 -8.8005 C 0 0 0 0 0 0 1.8943 -5.3437 -9.5600 C 0 0 0 0 0 0 2.9540 -4.7089 -9.1765 N 0 0 0 0 0 0 2.5226 -3.9549 -8.0254 C 0 0 0 0 0 0 3.3749 -3.2004 -7.4216 N 0 0 0 0 0 0 2.9839 -2.4481 -6.3690 N 0 0 0 0 0 0 3.7953 -1.6782 -5.6315 C 0 0 0 0 0 0 5.0170 -1.6308 -5.7677 O 0 0 0 0 0 0 3.1081 -0.9279 -4.5254 C 0 0 0 0 0 0 3.7875 -0.6964 -3.3100 C 0 0 0 0 0 0 3.1644 0.0130 -2.2652 C 0 0 0 0 0 0 1.8532 0.5059 -2.4267 C 0 0 0 0 0 0 1.1747 0.2938 -3.6448 C 0 0 0 0 0 0 1.8010 -0.4108 -4.6915 C 0 0 0 0 0 0 1.1814 1.2707 -1.2960 C 0 0 0 0 0 0 1.2314 2.7365 -1.3492 N 0 0 0 0 0 0 0.6868 3.5313 -0.2988 C 0 0 0 0 0 0 0.0348 3.2001 0.9081 C 0 0 0 0 0 0 -0.3988 4.2464 1.7632 C 0 0 0 0 0 0 -0.1882 5.6105 1.4252 C 0 0 0 0 0 0 0.4630 5.9561 0.2200 C 0 0 0 0 0 0 0.8610 4.8771 -0.5694 C 0 0 0 0 0 0 1.5090 4.9417 -1.7797 C 0 0 0 0 0 0 1.8152 6.2133 -2.3016 C 0 0 0 0 0 0 1.4404 7.3590 -1.5521 C 0 0 0 0 0 0 0.7710 7.2333 -0.3038 C 0 0 0 0 0 0 1.7528 3.5663 -2.2968 C 0 0 0 0 0 0 2.2978 3.3073 -3.3683 O 0 0 0 0 0 0 1.7983 -6.2021 -10.6315 N 0 0 0 0 0 0 -2.5519 -5.4785 -7.8535 H 0 0 0 0 0 0 -1.8449 -3.9024 -6.0655 H 0 0 0 0 0 0 0.4904 -3.0739 -5.9597 H 0 0 0 0 0 0 -0.9058 -6.2544 -9.5759 H 0 0 0 0 0 0 2.0054 -2.4747 -6.1483 H 0 0 0 0 0 0 4.7970 -1.0632 -3.1828 H 0 0 0 0 0 0 3.7044 0.1825 -1.3448 H 0 0 0 0 0 0 0.1807 0.6921 -3.7885 H 0 0 0 0 0 0 1.2756 -0.5284 -5.6278 H 0 0 0 0 0 0 1.6216 0.9506 -0.3511 H 0 0 0 0 0 0 0.1341 0.9704 -1.2565 H 0 0 0 0 0 0 -0.1338 2.1690 1.1830 H 0 0 0 0 0 0 -0.8982 4.0023 2.6898 H 0 0 0 0 0 0 -0.5277 6.3879 2.0940 H 0 0 0 0 0 0 2.3244 6.3042 -3.2507 H 0 0 0 0 0 0 1.6684 8.3426 -1.9370 H 0 0 0 0 0 0 0.4967 8.1206 0.2477 H 0 0 0 0 0 0 2.5943 -6.4022 -11.2187 H 0 0 0 0 0 0 0.9595 -6.6858 -10.9068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 32 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC04000673 > 73.3004 > 0.000158924 > 1 > ZINC04000673-1936 $$$$ ZINC04000674 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 -4.2996 7.6965 10.4476 C 0 0 0 0 0 0 -4.2339 6.3059 10.7225 C 0 0 0 0 0 0 -3.7811 5.3972 9.7372 C 0 0 0 0 0 0 -3.4055 5.9300 8.4925 C 0 0 0 0 0 0 -3.4680 7.2792 8.2204 C 0 0 0 0 0 0 -3.9143 8.2031 9.1831 C 0 0 0 0 0 0 -2.9979 7.4455 6.8275 C 0 0 0 0 0 0 -2.6626 6.3321 6.2538 N 0 0 0 0 0 0 -2.9069 5.3342 7.2749 C 0 0 0 0 0 0 -2.6978 4.0776 7.0968 N 0 0 0 0 0 0 -2.2338 3.7123 5.8798 N 0 0 0 0 0 0 -1.9481 2.4597 5.5046 C 0 0 0 0 0 0 -2.1429 1.4686 6.2093 O 0 0 0 0 0 0 -1.4304 2.3211 4.1015 C 0 0 0 0 0 0 -1.7795 1.1889 3.3344 C 0 0 0 0 0 0 -1.3014 1.0419 2.0179 C 0 0 0 0 0 0 -0.4537 2.0205 1.4591 C 0 0 0 0 0 0 -0.0843 3.1439 2.2275 C 0 0 0 0 0 0 -0.5677 3.2929 3.5420 C 0 0 0 0 0 0 0.0628 1.8615 0.0377 C 0 0 0 0 0 0 -0.6709 2.5577 -1.0256 N 0 0 0 0 0 0 -0.2825 2.4346 -2.3914 C 0 0 0 0 0 0 0.7591 1.7252 -3.0264 C 0 0 0 0 0 0 0.8835 1.8065 -4.4377 C 0 0 0 0 0 0 -0.0172 2.5846 -5.2141 C 0 0 0 0 0 0 -1.0644 3.2997 -4.5911 C 0 0 0 0 0 0 -1.1251 3.1732 -3.2033 C 0 0 0 0 0 0 -2.0416 3.7625 -2.3655 C 0 0 0 0 0 0 -3.0323 4.5832 -2.9380 C 0 0 0 0 0 0 -3.0332 4.7585 -4.3466 C 0 0 0 0 0 0 -2.0596 4.1238 -5.1662 C 0 0 0 0 0 0 -1.7596 3.3753 -0.9549 C 0 0 0 0 0 0 -2.4057 3.7604 0.0186 O 0 0 0 0 0 0 -2.9553 8.7022 6.2679 N 0 0 0 0 0 0 -4.6482 8.3753 11.2129 H 0 0 0 0 0 0 -4.5321 5.9353 11.6929 H 0 0 0 0 0 0 -3.7229 4.3344 9.9245 H 0 0 0 0 0 0 -3.9621 9.2595 8.9681 H 0 0 0 0 0 0 -2.1152 4.4841 5.2380 H 0 0 0 0 0 0 -2.4264 0.4337 3.7593 H 0 0 0 0 0 0 -1.5922 0.1750 1.4425 H 0 0 0 0 0 0 0.5653 3.8993 1.8097 H 0 0 0 0 0 0 -0.2658 4.1563 4.1172 H 0 0 0 0 0 0 0.0875 0.7989 -0.2063 H 0 0 0 0 0 0 1.0990 2.1998 0.0115 H 0 0 0 0 0 0 1.4534 1.1280 -2.4533 H 0 0 0 0 0 0 1.6778 1.2663 -4.9325 H 0 0 0 0 0 0 0.0994 2.6291 -6.2871 H 0 0 0 0 0 0 -3.7706 5.0632 -2.3113 H 0 0 0 0 0 0 -3.7866 5.3841 -4.8031 H 0 0 0 0 0 0 -2.0816 4.2726 -6.2358 H 0 0 0 0 0 0 -2.6586 8.8559 5.3160 H 0 0 0 0 0 0 -3.2372 9.5444 6.7430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 32 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC04000674 > 61.961 > 8.349e-05 > 1 > ZINC04000674-1937 $$$$ ZINC04000844 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1270 3.7906 -0.9346 C 0 0 0 0 0 0 -1.0858 3.1919 -0.2438 C 0 0 0 0 0 0 -1.1229 1.9716 0.1789 N 0 0 0 0 0 0 -0.0613 1.1437 0.0287 N 0 0 0 0 0 0 -0.0524 -0.1385 0.4261 C 0 0 0 0 0 0 -1.0314 -0.7139 0.8989 O 0 0 0 0 0 0 1.2226 -0.8880 0.1844 C 0 0 0 0 0 0 1.1885 -2.2447 -0.1864 C 0 0 0 0 0 0 2.4027 -2.9232 -0.3885 C 0 0 0 0 0 0 3.6187 -2.2361 -0.1972 C 0 0 0 0 0 0 3.6524 -0.9311 0.1818 N 0 0 0 0 0 0 2.4820 -0.2907 0.3777 C 0 0 0 0 0 0 4.9323 -2.9488 -0.4095 C 0 0 0 0 0 0 4.9866 -4.1127 -0.8120 O 0 0 0 0 0 0 6.0045 -2.2028 -0.1147 N 0 0 0 0 0 0 7.2985 -2.6008 -0.2135 N 0 0 0 0 0 0 8.2642 -1.8031 0.1036 C 0 0 0 0 0 0 8.0354 -0.3870 0.6037 C 0 0 0 0 0 0 9.6595 -2.3029 -0.0299 C 0 0 0 0 0 0 10.7659 -1.4755 0.2855 C 0 0 0 0 0 0 12.0856 -1.9512 0.1578 C 0 0 0 0 0 0 12.3246 -3.2625 -0.2872 C 0 0 0 0 0 0 11.2405 -4.1004 -0.6054 C 0 0 0 0 0 0 9.9216 -3.6232 -0.4774 C 0 0 0 0 0 0 13.6061 -3.7095 -0.4060 O 0 0 0 0 0 0 -2.2909 4.0408 -0.0402 C 0 0 0 0 0 0 -2.3055 5.3990 -0.4441 C 0 0 0 0 0 0 -3.4477 6.2000 -0.2493 C 0 0 0 0 0 0 -4.5966 5.6592 0.3524 C 0 0 0 0 0 0 -4.6032 4.3131 0.7606 C 0 0 0 0 0 0 -3.4603 3.5135 0.5653 C 0 0 0 0 0 0 -5.6941 6.4456 0.5344 O 0 0 0 0 0 0 -0.1409 4.1396 -1.9322 H 0 0 0 0 0 0 0.5016 4.6446 -0.3698 H 0 0 0 0 0 0 0.9644 3.1076 -1.0594 H 0 0 0 0 0 0 0.7431 1.5467 -0.4217 H 0 0 0 0 0 0 0.2467 -2.7580 -0.3219 H 0 0 0 0 0 0 2.4076 -3.9644 -0.6824 H 0 0 0 0 0 0 2.5641 0.7401 0.6906 H 0 0 0 0 0 0 5.8108 -1.2640 0.2058 H 0 0 0 0 0 0 8.4665 -0.2625 1.5973 H 0 0 0 0 0 0 8.5127 0.3318 -0.0625 H 0 0 0 0 0 0 6.9903 -0.0933 0.6803 H 0 0 0 0 0 0 10.6288 -0.4627 0.6306 H 0 0 0 0 0 0 12.9181 -1.3076 0.4024 H 0 0 0 0 0 0 11.4036 -5.1112 -0.9489 H 0 0 0 0 0 0 9.1091 -4.2904 -0.7291 H 0 0 0 0 0 0 13.6721 -4.6021 -0.7084 H 0 0 0 0 0 0 -1.4462 5.8557 -0.9096 H 0 0 0 0 0 0 -3.4427 7.2340 -0.5629 H 0 0 0 0 0 0 -5.4764 3.8790 1.2246 H 0 0 0 0 0 0 -3.4958 2.4825 0.8889 H 0 0 0 0 0 0 -6.4195 5.9995 0.9435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04000844 > -6.16296 > 0.000106586 > 1 > ZINC04000844-1938 $$$$ ZINC04000906 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.8148 2.4306 -1.5099 C 0 0 0 0 0 0 2.9054 3.4585 -1.1989 C 0 0 0 0 0 0 1.7124 3.1617 -0.5116 C 0 0 0 0 0 0 1.4183 1.8328 -0.1277 C 0 0 0 0 0 0 2.3365 0.8074 -0.4478 C 0 0 0 0 0 0 3.5293 1.1048 -1.1348 C 0 0 0 0 0 0 0.1332 1.4873 0.6192 C 0 0 0 0 0 0 -0.0630 2.3172 1.9128 C 0 0 0 0 0 0 -1.3730 2.0765 2.5154 N 0 0 0 0 0 0 -1.7049 0.9549 3.1684 C 0 0 0 0 0 0 -0.8720 0.1088 3.4839 O 0 0 0 0 0 0 -3.1333 0.7716 3.5211 C 0 0 0 0 0 0 -3.7361 0.2430 4.6505 C 0 0 0 0 0 0 -5.1780 0.2092 4.5155 C 0 0 0 0 0 0 -6.2156 -0.2099 5.3785 C 0 0 0 0 0 0 -7.5752 -0.1401 4.9882 C 0 0 0 0 0 0 -7.9217 0.3620 3.6978 C 0 0 0 0 0 0 -5.6227 0.6990 3.2525 C 0 0 0 0 0 0 -4.2667 1.1956 2.2543 S 0 0 0 0 0 0 -9.1861 0.4597 3.2451 N 0 0 0 0 0 0 -8.5851 -0.5915 5.9350 C 0 0 0 0 0 0 -9.3909 -0.9475 6.6799 N 0 0 0 0 0 0 -3.1060 -0.2192 5.8286 N 0 0 0 0 0 0 -1.0980 1.4887 -0.2905 C 0 0 0 0 0 0 -1.6703 2.6993 -0.7436 C 0 0 0 0 0 0 -2.8184 2.6836 -1.5590 C 0 0 0 0 0 0 -3.4039 1.4581 -1.9288 C 0 0 0 0 0 0 -2.8389 0.2480 -1.4842 C 0 0 0 0 0 0 -1.6908 0.2635 -0.6689 C 0 0 0 0 0 0 4.7297 2.6582 -2.0383 H 0 0 0 0 0 0 3.1241 4.4757 -1.4909 H 0 0 0 0 0 0 1.0299 3.9670 -0.2893 H 0 0 0 0 0 0 2.1335 -0.2171 -0.1708 H 0 0 0 0 0 0 4.2261 0.3147 -1.3759 H 0 0 0 0 0 0 0.2569 0.4569 0.9570 H 0 0 0 0 0 0 0.7387 2.1093 2.6245 H 0 0 0 0 0 0 -0.0081 3.3829 1.6939 H 0 0 0 0 0 0 -2.0965 2.7436 2.3019 H 0 0 0 0 0 0 -5.9457 -0.5841 6.3543 H 0 0 0 0 0 0 -9.4259 0.8092 2.3282 H 0 0 0 0 0 0 -9.9784 0.1719 3.8090 H 0 0 0 0 0 0 -2.0929 -0.3192 5.8247 H 0 0 0 0 0 0 -3.5609 -0.8263 6.4968 H 0 0 0 0 0 0 -1.2275 3.6475 -0.4780 H 0 0 0 0 0 0 -3.2402 3.6127 -1.9157 H 0 0 0 0 0 0 -4.2734 1.4459 -2.5704 H 0 0 0 0 0 0 -3.2754 -0.6945 -1.7828 H 0 0 0 0 0 0 -1.2609 -0.6735 -0.3432 H 0 0 0 0 0 0 -6.9302 0.7679 2.8690 N 0 3 0 0 0 0 -7.1291 1.1331 1.9344 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 20 1 0 0 0 17 49 2 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 3 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04000906 > 89.5342 > 7.05294e-05 > 1 > ZINC04000906-1939 $$$$ ZINC04000921 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.4416 -0.6202 4.8349 C 0 0 0 0 0 0 0.7379 -0.9602 4.1500 C 0 0 0 0 0 0 0.7981 -0.8393 2.7491 C 0 0 0 0 0 0 -0.3187 -0.3791 2.0114 C 0 0 0 0 0 0 -1.5035 -0.0473 2.7141 C 0 0 0 0 0 0 -1.5618 -0.1674 4.1160 C 0 0 0 0 0 0 -0.1865 -0.2198 0.4914 C 0 0 1 0 0 0 0.6902 -0.7782 0.1701 H 0 0 0 0 0 0 -1.3814 -0.7031 -0.3516 C 0 0 0 0 0 0 -2.5539 0.0953 -0.3736 C 0 0 0 0 0 0 -3.6681 -0.2509 -1.1561 C 0 0 0 0 0 0 -3.6303 -1.3995 -1.9578 C 0 0 0 0 0 0 -2.4748 -2.1977 -1.9734 C 0 0 0 0 0 0 -1.3535 -1.8763 -1.1761 C 0 0 0 0 0 0 -0.2466 -2.7549 -1.3382 N 0 0 0 0 0 0 0.4071 -3.4273 -0.3791 C 0 0 0 0 0 0 0.2804 -3.1858 0.8159 O 0 0 0 0 0 0 1.3367 -4.5011 -0.8573 C 0 0 0 0 0 0 1.5363 -5.6563 -0.0690 C 0 0 0 0 0 0 2.4213 -6.6669 -0.4945 C 0 0 0 0 0 0 3.1226 -6.5237 -1.7070 C 0 0 0 0 0 0 2.9427 -5.3681 -2.4893 C 0 0 0 0 0 0 2.0570 -4.3589 -2.0668 C 0 0 0 0 0 0 3.8090 -5.1765 -3.9666 Cl 0 0 0 0 0 0 -5.0654 0.7549 -1.1398 Cl 0 0 0 0 0 0 1.4195 1.7083 0.6738 C 0 0 0 0 0 0 1.7613 2.9492 -0.1339 C 0 0 0 0 0 0 1.0736 3.1937 -1.1248 O 0 0 0 0 0 0 2.7927 3.7073 0.2560 N 0 0 0 0 0 0 3.1616 4.8194 -0.4974 N 0 0 0 0 0 0 -0.4925 -0.7223 5.9105 H 0 0 0 0 0 0 1.5917 -1.3285 4.7025 H 0 0 0 0 0 0 1.7110 -1.1309 2.2488 H 0 0 0 0 0 0 -2.3977 0.2893 2.2165 H 0 0 0 0 0 0 -2.4727 0.0769 4.6457 H 0 0 0 0 0 0 -2.6341 1.0011 0.2074 H 0 0 0 0 0 0 -4.4856 -1.6645 -2.5642 H 0 0 0 0 0 0 -2.4701 -3.0764 -2.6045 H 0 0 0 0 0 0 -0.1335 -3.1697 -2.2530 H 0 0 0 0 0 0 1.0067 -5.7721 0.8677 H 0 0 0 0 0 0 2.5651 -7.5515 0.1102 H 0 0 0 0 0 0 3.8033 -7.2967 -2.0347 H 0 0 0 0 0 0 1.9546 -3.4775 -2.6817 H 0 0 0 0 0 0 1.3446 1.9473 1.7360 H 0 0 0 0 0 0 2.2198 0.9783 0.5421 H 0 0 0 0 0 0 3.3596 3.4845 1.0654 H 0 0 0 0 0 0 2.6669 4.7927 -1.3907 H 0 0 0 0 0 0 2.8902 5.6766 -0.0167 H 0 0 0 0 0 0 0.1345 1.1814 0.1643 N 0 3 0 0 0 0 -0.6027 1.7853 0.4913 H 0 0 0 0 0 0 0.1803 1.3041 -0.8407 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC04000921 > 7_S_49_9_4_8 > -11.1063 > 8.13539e-05 > 1 > 7_S_49_9_4_8 > 7_S_49_9_4_8 > ZINC04000921-1940 $$$$ ZINC04000922 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.3398 -2.9081 3.3695 C 0 0 0 0 0 0 -1.0011 -2.9075 2.9411 C 0 0 0 0 0 0 -0.3246 -1.6886 2.7474 C 0 0 0 0 0 0 -0.9740 -0.4527 2.9805 C 0 0 0 0 0 0 -2.3211 -0.4687 3.4195 C 0 0 0 0 0 0 -2.9971 -1.6890 3.6114 C 0 0 0 0 0 0 -0.2079 0.8482 2.7088 C 0 0 2 0 0 0 0.8512 0.6075 2.6464 H 0 0 0 0 0 0 -0.3704 1.9669 3.7549 C 0 0 0 0 0 0 -1.5893 2.6927 3.7777 C 0 0 0 0 0 0 -1.7968 3.7592 4.6681 C 0 0 0 0 0 0 -0.7772 4.1436 5.5491 C 0 0 0 0 0 0 0.4484 3.4579 5.5343 C 0 0 0 0 0 0 0.6664 2.3691 4.6606 C 0 0 0 0 0 0 1.9727 1.8109 4.7327 N 0 0 0 0 0 0 2.2999 0.5277 4.9465 C 0 0 0 0 0 0 1.4929 -0.3922 4.8748 O 0 0 0 0 0 0 3.7413 0.2695 5.2651 C 0 0 0 0 0 0 4.0879 -0.7942 6.1277 C 0 0 0 0 0 0 5.4394 -1.0628 6.4226 C 0 0 0 0 0 0 6.4554 -0.2761 5.8471 C 0 0 0 0 0 0 6.1192 0.7741 4.9730 C 0 0 0 0 0 0 4.7695 1.0453 4.6796 C 0 0 0 0 0 0 7.3564 1.7318 4.2506 Cl 0 0 0 0 0 0 -3.2984 4.6013 4.6527 Cl 0 0 0 0 0 0 -0.1799 0.4941 0.2184 C 0 0 0 0 0 0 -0.1443 1.3766 -1.0175 C 0 0 0 0 0 0 -0.1460 2.5956 -0.8471 O 0 0 0 0 0 0 -0.1125 0.7977 -2.2234 N 0 0 0 0 0 0 -0.1288 1.5851 -3.3723 N 0 0 0 0 0 0 -2.8578 -3.8443 3.5283 H 0 0 0 0 0 0 -0.4905 -3.8466 2.7758 H 0 0 0 0 0 0 0.7114 -1.7213 2.4403 H 0 0 0 0 0 0 -2.8710 0.4319 3.6359 H 0 0 0 0 0 0 -4.0222 -1.6949 3.9571 H 0 0 0 0 0 0 -2.4029 2.4557 3.1096 H 0 0 0 0 0 0 -0.9341 4.9675 6.2318 H 0 0 0 0 0 0 1.2204 3.7777 6.2214 H 0 0 0 0 0 0 2.7208 2.4493 4.9660 H 0 0 0 0 0 0 3.3141 -1.4086 6.5695 H 0 0 0 0 0 0 5.6980 -1.8744 7.0884 H 0 0 0 0 0 0 7.4928 -0.4813 6.0704 H 0 0 0 0 0 0 4.5463 1.8472 3.9921 H 0 0 0 0 0 0 -0.9010 -0.3163 0.0985 H 0 0 0 0 0 0 0.8094 0.0555 0.3574 H 0 0 0 0 0 0 -0.1155 -0.2077 -2.3476 H 0 0 0 0 0 0 -0.3198 2.5530 -3.1072 H 0 0 0 0 0 0 0.7830 1.5617 -3.8282 H 0 0 0 0 0 0 -0.5456 1.3532 1.3656 N 0 3 0 0 0 0 -0.0698 2.2317 1.1923 H 0 0 0 0 0 0 -1.5330 1.5462 1.3124 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 1 49 1 M END > ZINC04000922 > 7_R_49_9_4_8 > -11.1485 > 4.62404e-05 > 1 > 7_R_49_9_4_8 > 7_R_49_9_4_8 > ZINC04000922-1941 $$$$ ZINC04000966 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.2018 -2.3805 -3.2920 C 0 0 0 0 0 0 -6.3955 -0.9556 -3.8329 C 0 0 0 0 0 0 -7.8926 -0.6563 -4.0198 C 0 0 0 0 0 0 -5.7003 0.0731 -2.9177 C 0 0 0 0 0 0 -5.6212 1.4912 -3.5126 C 0 0 0 0 0 0 -4.8699 2.3874 -2.6424 N 0 0 0 0 0 0 -5.3757 3.0730 -1.6083 C 0 0 0 0 0 0 -6.5647 2.9999 -1.3028 O 0 0 0 0 0 0 -4.3979 3.8856 -0.8448 C 0 0 0 0 0 0 -4.4063 4.0912 0.5690 C 0 0 0 0 0 0 -3.3226 4.9128 0.9681 C 0 0 0 0 0 0 -3.0366 5.2846 2.2483 N 0 0 0 0 0 0 -3.9128 4.7977 3.1600 C 0 0 0 0 0 0 -3.7327 5.1204 4.5213 C 0 0 0 0 0 0 -4.6106 4.6382 5.5091 C 0 0 0 0 0 0 -5.6904 3.8181 5.1414 C 0 0 0 0 0 0 -5.8848 3.4858 3.7884 C 0 0 0 0 0 0 -5.0153 3.9603 2.7845 C 0 0 0 0 0 0 -5.2481 3.6068 1.4941 N 0 0 0 0 0 0 -2.6280 5.2073 -0.2001 N 0 0 0 0 0 0 -3.3105 4.6153 -1.2712 C 0 0 0 0 0 0 -2.8870 4.7781 -2.5945 N 0 0 0 0 0 0 -1.4764 5.9587 -0.4149 N 0 0 0 0 0 0 -0.3400 5.3922 -0.5090 C 0 0 0 0 0 0 -0.0081 3.9547 -0.3626 C 0 0 0 0 0 0 -0.4120 3.2036 0.7646 C 0 0 0 0 0 0 -0.0825 1.8385 0.8711 C 0 0 0 0 0 0 0.6645 1.2123 -0.1443 C 0 0 0 0 0 0 1.0855 1.9571 -1.2629 C 0 0 0 0 0 0 0.7542 3.3210 -1.3671 C 0 0 0 0 0 0 1.8148 1.3676 -2.2521 O 0 0 0 0 0 0 -6.6530 -2.4955 -2.3056 H 0 0 0 0 0 0 -6.6566 -3.1195 -3.9526 H 0 0 0 0 0 0 -5.1441 -2.6310 -3.2040 H 0 0 0 0 0 0 -5.9193 -0.9147 -4.8138 H 0 0 0 0 0 0 -8.4161 -0.6365 -3.0630 H 0 0 0 0 0 0 -8.0574 0.3045 -4.5068 H 0 0 0 0 0 0 -8.3707 -1.4138 -4.6417 H 0 0 0 0 0 0 -4.6861 -0.2692 -2.7068 H 0 0 0 0 0 0 -6.2114 0.1082 -1.9536 H 0 0 0 0 0 0 -6.6194 1.8983 -3.6823 H 0 0 0 0 0 0 -5.1276 1.4630 -4.4841 H 0 0 0 0 0 0 -3.8820 2.5146 -2.8135 H 0 0 0 0 0 0 -2.9049 5.7518 4.8083 H 0 0 0 0 0 0 -4.4549 4.8997 6.5459 H 0 0 0 0 0 0 -6.3711 3.4442 5.8927 H 0 0 0 0 0 0 -6.7170 2.8565 3.5081 H 0 0 0 0 0 0 -2.1846 5.4917 -2.7416 H 0 0 0 0 0 0 -3.5223 4.6769 -3.3739 H 0 0 0 0 0 0 0.5188 6.0230 -0.7527 H 0 0 0 0 0 0 -0.9699 3.6746 1.5610 H 0 0 0 0 0 0 -0.4014 1.2740 1.7355 H 0 0 0 0 0 0 0.9109 0.1648 -0.0507 H 0 0 0 0 0 0 1.0793 3.8781 -2.2341 H 0 0 0 0 0 0 1.9943 0.4522 -2.1017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04000966 > 66.1123 > 4.4666e-05 > 1 > ZINC04000966-1942 $$$$ ZINC04001003 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -3.1698 2.9095 1.3678 C 0 0 0 0 0 0 -3.7770 1.9419 2.1870 C 0 0 0 0 0 0 -3.1457 0.7016 2.3918 C 0 0 0 0 0 0 -1.9008 0.4259 1.7883 C 0 0 0 0 0 0 -1.2659 1.4039 0.9790 C 0 0 0 0 0 0 -1.9284 2.6367 0.7635 C 0 0 0 0 0 0 0.0515 1.1257 0.3393 C 0 0 0 0 0 0 1.0373 1.9090 0.1336 N 0 0 0 0 0 0 1.1014 3.1763 0.7116 N 0 0 0 0 0 0 1.4000 4.2836 -0.0882 C 0 0 0 0 0 0 1.4029 5.4569 0.6328 C 0 0 0 0 0 0 1.1267 5.0295 1.9678 C 0 0 0 0 0 0 0.9508 3.6239 2.0243 C 0 0 0 0 0 0 0.6771 2.9049 3.1504 N 0 0 0 0 0 0 0.5667 3.6654 4.2654 C 0 0 0 0 0 0 0.2804 3.0369 5.4951 C 0 0 0 0 0 0 0.1524 3.7796 6.6830 C 0 0 0 0 0 0 0.3111 5.1752 6.6523 C 0 0 0 0 0 0 0.5965 5.8184 5.4341 C 0 0 0 0 0 0 0.7283 5.0899 4.2336 C 0 0 0 0 0 0 1.0032 5.7610 3.0855 N 0 0 0 0 0 0 1.6308 6.8576 0.2008 C 0 0 0 0 0 0 2.1817 7.6924 0.9168 O 0 0 0 0 0 0 1.1744 7.1615 -1.0211 N 0 0 0 0 0 0 1.0731 8.4923 -1.6077 C 0 0 0 0 0 0 -0.0050 9.3350 -0.9961 C 0 0 0 0 0 0 -0.0367 9.9019 0.2536 C 0 0 0 0 0 0 -1.2291 10.6406 0.5072 C 0 0 0 0 0 0 -2.0944 10.6303 -0.5547 C 0 0 0 0 0 0 -1.4590 9.7074 -1.8882 S 0 0 0 0 0 0 1.6300 4.1469 -1.4601 N 0 0 0 0 0 0 -1.3284 -0.7973 2.0057 O 0 0 0 0 0 0 -3.6541 3.8613 1.2013 H 0 0 0 0 0 0 -4.7294 2.1490 2.6533 H 0 0 0 0 0 0 -3.6302 -0.0346 3.0158 H 0 0 0 0 0 0 -1.4822 3.3877 0.1279 H 0 0 0 0 0 0 0.1584 0.0949 -0.0082 H 0 0 0 0 0 0 0.1586 1.9642 5.5217 H 0 0 0 0 0 0 -0.0656 3.2774 7.6144 H 0 0 0 0 0 0 0.2163 5.7544 7.5595 H 0 0 0 0 0 0 0.7197 6.8913 5.4135 H 0 0 0 0 0 0 0.7563 6.3921 -1.5252 H 0 0 0 0 0 0 2.0337 9.0002 -1.5055 H 0 0 0 0 0 0 0.9000 8.3840 -2.6785 H 0 0 0 0 0 0 0.7488 9.8092 0.9908 H 0 0 0 0 0 0 -1.4037 11.1435 1.4476 H 0 0 0 0 0 0 -3.0622 11.1036 -0.6365 H 0 0 0 0 0 0 1.7110 3.1794 -1.7523 H 0 0 0 0 0 0 2.2633 4.7640 -1.9488 H 0 0 0 0 0 0 -1.7901 -1.3266 2.6375 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC04001003 > 65.8185 > 6.78873e-05 > 1 > ZINC04001003-1943 $$$$ ZINC04001063 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.4758 3.5267 -0.5585 C 0 0 0 0 0 0 0.7032 3.1877 0.7259 C 0 0 0 0 0 0 -0.1294 1.8957 0.6240 C 0 0 1 0 0 0 0.5565 1.0665 0.4336 H 0 0 0 0 0 0 -0.8843 1.6050 1.9299 C 0 0 0 0 0 0 -1.0649 1.9954 -0.4900 N 0 0 0 0 0 0 -1.5102 0.9801 -1.2429 C 0 0 0 0 0 0 -1.2034 -0.1880 -1.0106 O 0 0 0 0 0 0 -2.3523 1.3759 -2.3973 C 0 0 0 0 0 0 -2.3388 0.7653 -3.6884 C 0 0 0 0 0 0 -3.2415 1.4162 -4.5655 C 0 0 0 0 0 0 -3.4409 1.1019 -5.8771 N 0 0 0 0 0 0 -2.6962 0.0518 -6.3001 C 0 0 0 0 0 0 -2.8262 -0.3850 -7.6350 C 0 0 0 0 0 0 -2.0718 -1.4658 -8.1268 C 0 0 0 0 0 0 -1.1683 -2.1280 -7.2789 C 0 0 0 0 0 0 -1.0256 -1.7052 -5.9448 C 0 0 0 0 0 0 -1.7740 -0.6245 -5.4344 C 0 0 0 0 0 0 -1.5937 -0.2542 -4.1404 N 0 0 0 0 0 0 -3.8096 2.4442 -3.8211 N 0 0 0 0 0 0 -3.2958 2.3715 -2.5191 C 0 0 0 0 0 0 -3.7158 3.2442 -1.5098 N 0 0 0 0 0 0 -4.7298 3.4268 -4.1769 N 0 0 0 0 0 0 -4.3385 4.6033 -4.4687 C 0 0 0 0 0 0 -2.9485 5.1171 -4.5438 C 0 0 0 0 0 0 -2.6152 6.3103 -3.8629 C 0 0 0 0 0 0 -1.2975 6.8095 -3.8934 C 0 0 0 0 0 0 -0.3112 6.1147 -4.6136 C 0 0 0 0 0 0 -0.6304 4.9394 -5.3098 C 0 0 0 0 0 0 -1.9479 4.4455 -5.2857 C 0 0 0 0 0 0 0.3632 4.3011 -5.9973 O 0 0 0 0 0 0 0.9742 6.5471 -4.6665 O 0 0 0 0 0 0 2.1285 2.7042 -0.8529 H 0 0 0 0 0 0 0.8065 3.7358 -1.3937 H 0 0 0 0 0 0 2.1000 4.4088 -0.4141 H 0 0 0 0 0 0 0.0591 4.0280 0.9890 H 0 0 0 0 0 0 1.4156 3.0876 1.5462 H 0 0 0 0 0 0 -0.1934 1.5090 2.7679 H 0 0 0 0 0 0 -1.5927 2.3978 2.1711 H 0 0 0 0 0 0 -1.4403 0.6688 1.8607 H 0 0 0 0 0 0 -1.3649 2.9161 -0.7773 H 0 0 0 0 0 0 -3.5212 0.1191 -8.2901 H 0 0 0 0 0 0 -2.1893 -1.7860 -9.1522 H 0 0 0 0 0 0 -0.5861 -2.9606 -7.6470 H 0 0 0 0 0 0 -0.3316 -2.2179 -5.2946 H 0 0 0 0 0 0 -3.6147 3.0087 -0.5316 H 0 0 0 0 0 0 -4.5533 3.7765 -1.7075 H 0 0 0 0 0 0 -5.1048 5.3565 -4.6698 H 0 0 0 0 0 0 -3.3663 6.8414 -3.2958 H 0 0 0 0 0 0 -1.0411 7.7152 -3.3634 H 0 0 0 0 0 0 -2.1979 3.5519 -5.8371 H 0 0 0 0 0 0 0.0827 3.4884 -6.3925 H 0 0 0 0 0 0 1.4319 5.9166 -5.2118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04001063 > 3_R_6_2_5_4 > 45.8178 > 0.000126737 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC04001063-1944 $$$$ ZINC04001064 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.6179 0.1620 2.3725 C 0 0 0 0 0 0 -4.3164 -0.7578 3.5660 C 0 0 0 0 0 0 -3.6984 -2.1106 3.1644 C 0 0 2 0 0 0 -4.4171 -2.6362 2.5310 H 0 0 0 0 0 0 -3.4094 -2.9863 4.3931 C 0 0 0 0 0 0 -2.4763 -1.8898 2.4006 N 0 0 0 0 0 0 -1.9816 -2.6906 1.4466 C 0 0 0 0 0 0 -2.5105 -3.7625 1.1568 O 0 0 0 0 0 0 -0.7903 -2.1618 0.7393 C 0 0 0 0 0 0 -0.4973 -2.3319 -0.6486 C 0 0 0 0 0 0 0.7007 -1.6606 -0.9992 C 0 0 0 0 0 0 1.2421 -1.6012 -2.2490 N 0 0 0 0 0 0 0.5281 -2.2805 -3.1790 C 0 0 0 0 0 0 0.9928 -2.3096 -4.5105 C 0 0 0 0 0 0 0.2879 -2.9962 -5.5158 C 0 0 0 0 0 0 -0.9038 -3.6682 -5.1962 C 0 0 0 0 0 0 -1.3823 -3.6489 -3.8735 C 0 0 0 0 0 0 -0.6886 -2.9665 -2.8527 C 0 0 0 0 0 0 -1.1971 -2.9775 -1.5934 N 0 0 0 0 0 0 1.1472 -1.0587 0.1721 N 0 0 0 0 0 0 0.2666 -1.4112 1.2037 C 0 0 0 0 0 0 0.4766 -1.0018 2.5249 N 0 0 0 0 0 0 2.2451 -0.2381 0.4166 N 0 0 0 0 0 0 2.0998 1.0264 0.4584 C 0 0 0 0 0 0 0.8631 1.8088 0.2194 C 0 0 0 0 0 0 0.1096 1.6637 -0.9701 C 0 0 0 0 0 0 -1.0794 2.3952 -1.1650 C 0 0 0 0 0 0 -1.5162 3.2882 -0.1688 C 0 0 0 0 0 0 -0.7622 3.4498 1.0037 C 0 0 0 0 0 0 0.4244 2.7225 1.2016 C 0 0 0 0 0 0 -1.2256 4.3264 1.9315 O 0 0 0 0 0 0 -2.6645 4.0148 -0.3073 O 0 0 0 0 0 0 -5.1153 1.0741 2.7029 H 0 0 0 0 0 0 -3.7090 0.4588 1.8484 H 0 0 0 0 0 0 -5.2725 -0.3308 1.6529 H 0 0 0 0 0 0 -5.2438 -0.9388 4.1115 H 0 0 0 0 0 0 -3.6562 -0.2372 4.2614 H 0 0 0 0 0 0 -3.0077 -3.9565 4.0969 H 0 0 0 0 0 0 -2.6885 -2.5163 5.0624 H 0 0 0 0 0 0 -4.3200 -3.1741 4.9627 H 0 0 0 0 0 0 -1.9717 -1.0270 2.5486 H 0 0 0 0 0 0 1.9095 -1.7962 -4.7604 H 0 0 0 0 0 0 0.6636 -3.0077 -6.5288 H 0 0 0 0 0 0 -1.4512 -4.2001 -5.9611 H 0 0 0 0 0 0 -2.2978 -4.1683 -3.6302 H 0 0 0 0 0 0 1.3887 -0.6135 2.7284 H 0 0 0 0 0 0 0.0680 -1.4925 3.3087 H 0 0 0 0 0 0 2.9705 1.6313 0.7244 H 0 0 0 0 0 0 0.4437 0.9853 -1.7423 H 0 0 0 0 0 0 -1.6417 2.2605 -2.0771 H 0 0 0 0 0 0 0.9815 2.8549 2.1178 H 0 0 0 0 0 0 -2.0281 4.6822 1.5659 H 0 0 0 0 0 0 -3.1180 3.8421 -1.1189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04001064 > 3_S_6_2_5_4 > 45.8912 > 9.08997e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC04001064-1945 $$$$ ZINC04001323 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.7067 4.3701 0.2434 C 0 0 0 0 0 0 -2.1209 4.0759 -1.1416 C 0 0 0 0 0 0 -0.6143 3.9135 -1.0964 C 0 0 0 0 0 0 0.2255 5.0321 -1.2703 C 0 0 0 0 0 0 1.6250 4.8815 -1.2222 C 0 0 0 0 0 0 2.2027 3.6166 -0.9865 C 0 0 0 0 0 0 1.3554 2.4946 -0.8277 C 0 0 0 0 0 0 -0.0440 2.6437 -0.8747 C 0 0 0 0 0 0 3.5978 3.5025 -0.9838 N 0 0 0 0 0 0 4.2094 3.0574 0.0676 C 0 0 0 0 0 0 5.5815 2.9588 -0.0372 N 0 0 0 0 0 0 6.0220 3.2138 -0.9072 H 0 0 0 0 0 0 6.3539 2.4936 1.0091 C 0 0 0 0 0 0 5.8370 2.1311 2.1429 N 0 0 0 0 0 0 4.4409 2.2481 2.2274 C 0 0 0 0 0 0 3.6360 2.6696 1.2979 N 0 0 0 0 0 0 3.8719 1.8803 3.4097 N 0 0 0 0 0 0 7.8458 2.4335 0.7515 C 0 0 0 0 0 0 8.3421 2.5605 -0.9993 S 0 0 0 0 0 0 10.0925 2.3628 -0.8124 C 0 0 0 0 0 0 10.7460 2.3586 0.3445 N 0 0 0 0 0 0 12.0809 2.2381 -0.0099 N 0 0 0 0 0 0 12.2261 2.1791 -1.3018 N 0 0 0 0 0 0 10.9766 2.2335 -1.8159 N 0 0 0 0 0 0 10.6631 2.2287 -3.1955 C 0 0 0 0 0 0 9.7246 1.3164 -3.7299 C 0 0 0 0 0 0 9.4384 1.3208 -5.1093 C 0 0 0 0 0 0 10.0958 2.2279 -5.9628 C 0 0 0 0 0 0 11.0445 3.1269 -5.4385 C 0 0 0 0 0 0 11.3311 3.1239 -4.0592 C 0 0 0 0 0 0 -3.7896 4.4839 0.1937 H 0 0 0 0 0 0 -2.4867 3.5621 0.9417 H 0 0 0 0 0 0 -2.2921 5.2898 0.6571 H 0 0 0 0 0 0 -2.3756 4.8804 -1.8327 H 0 0 0 0 0 0 -2.5683 3.1691 -1.5506 H 0 0 0 0 0 0 -0.1992 6.0103 -1.4407 H 0 0 0 0 0 0 2.2573 5.7458 -1.3625 H 0 0 0 0 0 0 1.7780 1.5150 -0.6583 H 0 0 0 0 0 0 -0.6760 1.7787 -0.7383 H 0 0 0 0 0 0 4.4125 1.5523 4.1916 H 0 0 0 0 0 0 2.8806 1.9449 3.5689 H 0 0 0 0 0 0 8.3253 3.2338 1.3169 H 0 0 0 0 0 0 8.2282 1.4948 1.1559 H 0 0 0 0 0 0 9.2236 0.6074 -3.0865 H 0 0 0 0 0 0 8.7178 0.6245 -5.5142 H 0 0 0 0 0 0 9.8777 2.2291 -7.0216 H 0 0 0 0 0 0 11.5559 3.8167 -6.0948 H 0 0 0 0 0 0 12.0656 3.8107 -3.6620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04001323 > -63.809 > 0.000103908 > 1 > ZINC04001323-1946 $$$$ ZINC04003875 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0793 -3.1322 -0.1321 C 0 0 0 0 0 0 -4.1121 -4.3590 0.7609 C 0 0 0 0 0 0 -3.0871 -4.7698 1.4314 N 0 0 0 0 0 0 -1.9242 -4.0713 1.4282 N 0 0 0 0 0 0 -0.7836 -4.4983 1.9911 C 0 0 0 0 0 0 -0.6660 -5.5898 2.5475 O 0 0 0 0 0 0 0.4189 -3.5531 1.9226 C 0 0 0 0 0 0 0.0925 -2.4159 1.1254 O 0 0 0 0 0 0 0.8729 -1.2867 1.2490 C 0 0 0 0 0 0 2.2281 -1.3595 1.6602 C 0 0 0 0 0 0 3.0183 -0.1989 1.7470 C 0 0 0 0 0 0 2.4688 1.0510 1.4168 C 0 0 0 0 0 0 1.1273 1.1352 1.0019 C 0 0 0 0 0 0 0.3152 -0.0204 0.9160 C 0 0 0 0 0 0 -1.0938 0.1263 0.4873 N 0 3 0 0 0 0 -1.3768 1.0872 -0.2218 O 0 0 0 0 0 0 -1.9244 -0.6929 0.8713 O 0 5 0 0 0 0 -5.3771 -5.1303 0.8767 C 0 0 0 0 0 0 -5.3853 -6.4265 1.4472 C 0 0 0 0 0 0 -6.5828 -7.1551 1.5655 C 0 0 0 0 0 0 -7.7928 -6.6019 1.1118 C 0 0 0 0 0 0 -7.8149 -5.3174 0.5315 C 0 0 0 0 0 0 -6.6056 -4.5861 0.4283 C 0 0 0 0 0 0 -9.0792 -4.8228 0.1074 N 0 0 0 0 0 0 -9.3777 -3.7992 -0.7095 C 0 0 0 0 0 0 -8.5662 -3.0121 -1.1933 O 0 0 0 0 0 0 -10.8491 -3.6175 -0.9411 C 0 0 0 0 0 0 -11.7301 -4.7205 -0.9956 C 0 0 0 0 0 0 -13.0935 -4.4768 -1.2314 C 0 0 0 0 0 0 -13.6033 -3.2442 -1.4042 N 0 0 0 0 0 0 -12.7607 -2.1949 -1.3667 C 0 0 0 0 0 0 -11.3830 -2.3305 -1.1411 C 0 0 0 0 0 0 -4.4520 -3.3804 -1.1262 H 0 0 0 0 0 0 -4.7087 -2.3404 0.2743 H 0 0 0 0 0 0 -3.0878 -2.7111 -0.2801 H 0 0 0 0 0 0 -1.9402 -3.1595 0.9900 H 0 0 0 0 0 0 1.2649 -4.0895 1.4913 H 0 0 0 0 0 0 0.6777 -3.2608 2.9416 H 0 0 0 0 0 0 2.6906 -2.3048 1.9015 H 0 0 0 0 0 0 4.0504 -0.2699 2.0604 H 0 0 0 0 0 0 3.0748 1.9440 1.4791 H 0 0 0 0 0 0 0.7119 2.1009 0.7508 H 0 0 0 0 0 0 -4.4678 -6.8759 1.8026 H 0 0 0 0 0 0 -6.5686 -8.1413 2.0064 H 0 0 0 0 0 0 -8.7003 -7.1796 1.2121 H 0 0 0 0 0 0 -6.6141 -3.5915 0.0138 H 0 0 0 0 0 0 -9.8894 -5.3376 0.4116 H 0 0 0 0 0 0 -11.3855 -5.7383 -0.8920 H 0 0 0 0 0 0 -13.7944 -5.2968 -1.2855 H 0 0 0 0 0 0 -13.1985 -1.2197 -1.5207 H 0 0 0 0 0 0 -10.7412 -1.4604 -1.1264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04003875 > -3.91275 > 0.000110434 > 1 > ZINC04003875-1947 $$$$ ZINC04004864 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7250 1.2846 1.5981 C 0 0 0 0 0 0 0.8014 -0.0988 1.3390 C 0 0 0 0 0 0 1.2256 -0.5476 0.0734 C 0 0 0 0 0 0 1.5653 0.3719 -0.9366 C 0 0 0 0 0 0 1.4889 1.7549 -0.6763 C 0 0 0 0 0 0 1.0697 2.2140 0.5918 C 0 0 0 0 0 0 0.9957 3.7022 0.8733 C 0 0 0 0 0 0 2.3442 4.2631 1.3463 C 0 0 0 0 0 0 2.2631 5.6880 1.6336 N 0 0 0 0 0 0 1.9469 6.2911 2.8415 C 0 0 0 0 0 0 1.9809 7.6381 2.9866 C 0 0 0 0 0 0 1.6371 8.2818 4.2541 C 0 0 0 0 0 0 1.6480 9.5048 4.4112 O 0 0 0 0 0 0 1.2860 7.3929 5.2975 N 0 0 0 0 0 0 1.2272 5.9956 5.1386 C 0 0 0 0 0 0 0.8862 5.2166 6.0261 O 0 0 0 0 0 0 1.5792 5.4852 3.8943 N 0 0 0 0 0 0 1.5328 4.4827 3.8164 H 0 0 0 0 0 0 0.7819 7.9567 6.5346 C 0 0 0 0 0 0 -0.7126 8.2497 6.5253 C 0 0 0 0 0 0 -1.1858 9.5183 6.1275 C 0 0 0 0 0 0 -2.5691 9.7845 6.1087 C 0 0 0 0 0 0 -3.4847 8.7847 6.4866 C 0 0 0 0 0 0 -3.0174 7.5179 6.8834 C 0 0 0 0 0 0 -1.6344 7.2499 6.9025 C 0 0 0 0 0 0 -4.8137 9.0406 6.4666 F 0 0 0 0 0 0 1.3124 -2.3011 -0.2775 S 0 0 0 0 0 0 2.6726 -2.6468 -0.7083 O 0 0 0 0 0 0 0.6421 -3.0333 0.8047 O 0 0 0 0 0 0 0.3132 -2.4621 -1.6423 N 0 0 0 0 0 0 0.4003 1.6247 2.5713 H 0 0 0 0 0 0 0.5397 -0.8172 2.1027 H 0 0 0 0 0 0 1.8849 0.0042 -1.9012 H 0 0 0 0 0 0 1.7542 2.4580 -1.4530 H 0 0 0 0 0 0 0.6683 4.2196 -0.0296 H 0 0 0 0 0 0 0.2258 3.8868 1.6240 H 0 0 0 0 0 0 2.6950 3.7234 2.2270 H 0 0 0 0 0 0 3.0988 4.1066 0.5742 H 0 0 0 0 0 0 2.5453 6.2921 0.8711 H 0 0 0 0 0 0 2.2612 8.2695 2.1568 H 0 0 0 0 0 0 1.0392 7.2677 7.3411 H 0 0 0 0 0 0 1.3586 8.8597 6.7427 H 0 0 0 0 0 0 -0.4888 10.2894 5.8306 H 0 0 0 0 0 0 -2.9317 10.7546 5.8031 H 0 0 0 0 0 0 -3.7234 6.7533 7.1713 H 0 0 0 0 0 0 -1.2834 6.2733 7.2045 H 0 0 0 0 0 0 0.4950 -3.3728 -2.0581 H 0 0 0 0 0 0 -0.6565 -2.3944 -1.3420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04004864 > -25.0412 > 0.000135182 > 1 > ZINC04004864-1948 $$$$ ZINC04008344 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.8508 -12.7589 8.8999 C 0 0 0 0 0 0 -2.2059 -11.7395 7.9594 C 0 0 0 0 0 0 -3.2131 -11.2238 7.1016 O 0 0 0 0 0 0 -2.8526 -10.2874 6.1574 C 0 0 0 0 0 0 -3.8727 -9.8066 5.3147 C 0 0 0 0 0 0 -3.6008 -8.8485 4.3197 C 0 0 0 0 0 0 -2.2866 -8.3545 4.1461 C 0 0 0 0 0 0 -1.2642 -8.8266 4.9951 C 0 0 0 0 0 0 -1.5393 -9.7854 5.9893 C 0 0 0 0 0 0 -1.9264 -7.3764 3.1797 N 0 0 0 0 0 0 -2.5915 -6.9481 2.0910 C 0 0 0 0 0 0 -3.6913 -7.3673 1.7385 O 0 0 0 0 0 0 -1.9137 -5.8664 1.2463 C 0 0 0 0 0 0 -0.1646 -5.5396 1.6612 S 0 0 0 0 0 0 0.3415 -4.2398 0.5646 C 0 0 0 0 0 0 1.5789 -3.6975 0.6056 C 0 0 0 0 0 0 1.9790 -2.5851 -0.3464 C 0 0 1 0 0 0 3.0000 -2.8017 -0.6638 H 0 0 0 0 0 0 1.0882 -2.6145 -1.6269 C 0 0 1 0 0 0 -0.3589 -3.0740 -1.3379 C 0 0 0 0 0 0 -0.6431 -3.8159 -0.3375 N 0 0 0 0 0 0 -1.4551 -2.6744 -2.3106 C 0 0 0 0 0 0 1.2167 -1.3820 -2.5529 C 0 0 0 0 0 0 1.6963 -1.5009 -3.6737 O 0 0 0 0 0 0 0.7943 -0.1906 -2.1361 N 0 0 0 0 0 0 2.0071 -1.2788 0.3896 C 0 0 0 0 0 0 3.0010 -0.3915 0.6962 C 0 0 0 0 0 0 2.3856 0.6640 1.4246 C 0 0 0 0 0 0 1.0609 0.3434 1.5101 C 0 0 0 0 0 0 0.8127 -0.8341 0.8754 O 0 0 0 0 0 0 2.5781 -4.1619 1.5130 C 0 0 0 0 0 0 3.4166 -4.5269 2.2234 N 0 0 0 0 0 0 -3.3008 -13.5772 8.3373 H 0 0 0 0 0 0 -2.1137 -13.1844 9.5807 H 0 0 0 0 0 0 -3.6340 -12.2945 9.4994 H 0 0 0 0 0 0 -1.4203 -12.2235 7.3770 H 0 0 0 0 0 0 -1.7548 -10.9358 8.5435 H 0 0 0 0 0 0 -4.8799 -10.1774 5.4349 H 0 0 0 0 0 0 -4.4217 -8.5058 3.7086 H 0 0 0 0 0 0 -0.2531 -8.4615 4.8896 H 0 0 0 0 0 0 -0.7233 -10.1192 6.6110 H 0 0 0 0 0 0 -1.0113 -6.9654 3.2878 H 0 0 0 0 0 0 -2.4844 -4.9441 1.3563 H 0 0 0 0 0 0 -1.9797 -6.1592 0.1981 H 0 0 0 0 0 0 1.4908 -3.4349 -2.2237 H 0 0 0 0 0 0 -2.3503 -3.2759 -2.1482 H 0 0 0 0 0 0 -1.7236 -1.6270 -2.1755 H 0 0 0 0 0 0 -1.1324 -2.8283 -3.3408 H 0 0 0 0 0 0 0.4874 -0.0699 -1.1796 H 0 0 0 0 0 0 0.8998 0.5958 -2.7576 H 0 0 0 0 0 0 4.0451 -0.4911 0.4339 H 0 0 0 0 0 0 2.8554 1.5436 1.8417 H 0 0 0 0 0 0 0.2019 0.8157 1.9665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 31 32 3 0 0 0 M END > ZINC04008344 > 17_R_26_16_19_18 > -3.37661 > 0.00010143 > 1 > 17_R_26_16_19_18 > 19_S_23_20_17_45 > 17_R_26_16_19_18 > 19_S_23_20_17_45 > ZINC04008344-1949 $$$$ ZINC04008344 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.9172 -12.2075 9.0861 C 0 0 0 0 0 0 -2.2642 -11.2473 8.0904 C 0 0 0 0 0 0 -3.2498 -10.8370 7.1540 O 0 0 0 0 0 0 -2.8781 -9.9701 6.1498 C 0 0 0 0 0 0 -3.8758 -9.5948 5.2302 C 0 0 0 0 0 0 -3.5912 -8.7133 4.1700 C 0 0 0 0 0 0 -2.2862 -8.1920 4.0077 C 0 0 0 0 0 0 -1.2868 -8.5573 4.9333 C 0 0 0 0 0 0 -1.5746 -9.4396 5.9925 C 0 0 0 0 0 0 -1.9168 -7.2841 2.9785 N 0 0 0 0 0 0 -2.5386 -6.9945 1.8205 C 0 0 0 0 0 0 -3.5951 -7.5007 1.4512 O 0 0 0 0 0 0 -1.8684 -5.9540 0.9239 C 0 0 0 0 0 0 -0.0587 -5.8496 1.1148 S 0 0 0 0 0 0 0.3859 -4.4837 0.0262 C 0 0 0 0 0 0 1.8520 -4.0637 -0.0430 C 0 0 1 0 0 0 2.0102 -2.5729 -0.4121 C 0 0 1 0 0 0 2.9889 -2.4749 -0.8846 H 0 0 0 0 0 0 0.9562 -2.1520 -1.4288 C 0 0 0 0 0 0 -0.2152 -2.8426 -1.5351 C 0 0 0 0 0 0 -0.5107 -3.9136 -0.6786 N 0 0 0 0 0 0 -1.3082 -2.5464 -2.5526 C 0 0 0 0 0 0 1.3042 -1.0445 -2.3145 C 0 0 0 0 0 0 2.3114 -0.9856 -3.0088 O 0 0 0 0 0 0 0.4506 -0.0265 -2.2731 N 0 0 0 0 0 0 1.9970 -1.6698 0.7829 C 0 0 0 0 0 0 2.9288 -0.8455 1.3494 C 0 0 0 0 0 0 2.3065 -0.2591 2.4859 C 0 0 0 0 0 0 1.0404 -0.7689 2.5285 C 0 0 0 0 0 0 0.8355 -1.6292 1.4949 O 0 0 0 0 0 0 2.6181 -4.4529 1.1547 C 0 0 0 0 0 0 3.2245 -4.7624 2.0925 N 0 0 0 0 0 0 -3.3187 -13.0834 8.5761 H 0 0 0 0 0 0 -2.1967 -12.5513 9.8281 H 0 0 0 0 0 0 -3.7382 -11.7220 9.6140 H 0 0 0 0 0 0 -1.4410 -11.7510 7.5812 H 0 0 0 0 0 0 -1.8622 -10.3842 8.6231 H 0 0 0 0 0 0 -4.8756 -9.9881 5.3411 H 0 0 0 0 0 0 -4.3952 -8.4491 3.5002 H 0 0 0 0 0 0 -0.2834 -8.1685 4.8381 H 0 0 0 0 0 0 -0.7759 -9.6934 6.6719 H 0 0 0 0 0 0 -1.0246 -6.8287 3.0967 H 0 0 0 0 0 0 -2.3107 -4.9818 1.1429 H 0 0 0 0 0 0 -2.1017 -6.1820 -0.1168 H 0 0 0 0 0 0 2.2840 -4.6467 -0.8559 H 0 0 0 0 0 0 -2.0086 -3.3794 -2.6288 H 0 0 0 0 0 0 -1.8765 -1.6631 -2.2625 H 0 0 0 0 0 0 -0.8902 -2.3837 -3.5468 H 0 0 0 0 0 0 -0.3499 -0.0642 -1.6626 H 0 0 0 0 0 0 0.6498 0.7826 -2.8391 H 0 0 0 0 0 0 3.9366 -0.6865 0.9926 H 0 0 0 0 0 0 2.7332 0.4440 3.1868 H 0 0 0 0 0 0 0.1990 -0.6349 3.1936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 31 32 3 0 0 0 M END > ZINC04008344 > 17_S_26_19_16_18 > -16.7705 > 7.5545e-05 > 1 > 16_S_15_31_17_45 > 17_S_26_19_16_18 > 16_S_15_31_17_45 > 17_S_26_19_16_18 > ZINC04008344-1950 $$$$ ZINC04008344 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6918 -12.8362 8.9980 C 0 0 0 0 0 0 -2.1464 -11.7027 8.1277 C 0 0 0 0 0 0 -3.0161 -11.5340 7.0179 O 0 0 0 0 0 0 -2.7198 -10.5527 6.0973 C 0 0 0 0 0 0 -3.6075 -10.4056 5.0145 C 0 0 0 0 0 0 -3.3879 -9.4301 4.0234 C 0 0 0 0 0 0 -2.2664 -8.5719 4.1045 C 0 0 0 0 0 0 -1.3694 -8.7232 5.1820 C 0 0 0 0 0 0 -1.5919 -9.6997 6.1721 C 0 0 0 0 0 0 -1.9600 -7.5735 3.1405 N 0 0 0 0 0 0 -2.7401 -7.0140 2.1975 C 0 0 0 0 0 0 -3.9202 -7.3010 2.0105 O 0 0 0 0 0 0 -2.0920 -5.9505 1.3084 C 0 0 0 0 0 0 -0.5403 -5.2427 1.9623 S 0 0 0 0 0 0 -0.0158 -4.0596 0.7479 C 0 0 0 0 0 0 1.1106 -3.3266 0.8852 C 0 0 0 0 0 0 1.5202 -2.3357 -0.1960 C 0 0 1 0 0 0 2.1655 -2.9097 -0.8634 H 0 0 0 0 0 0 0.2886 -1.8483 -1.0073 C 0 0 2 0 0 0 -0.7569 -2.9742 -1.1855 C 0 0 0 0 0 0 -0.8619 -3.9446 -0.3614 N 0 0 0 0 0 0 -1.7261 -2.8771 -2.3516 C 0 0 0 0 0 0 0.7334 -1.2195 -2.3439 C 0 0 0 0 0 0 1.3179 -1.8814 -3.1937 O 0 0 0 0 0 0 0.4817 0.0698 -2.5565 N 0 0 0 0 0 0 2.3245 -1.2023 0.3621 C 0 0 0 0 0 0 3.5837 -0.7303 0.1169 C 0 0 0 0 0 0 3.7681 0.3840 0.9814 C 0 0 0 0 0 0 2.6056 0.5116 1.6868 C 0 0 0 0 0 0 1.7111 -0.4433 1.3135 O 0 0 0 0 0 0 1.9419 -3.4515 2.0428 C 0 0 0 0 0 0 2.6192 -3.5844 2.9739 N 0 0 0 0 0 0 -2.7451 -13.7682 8.4350 H 0 0 0 0 0 0 -2.0549 -13.0038 9.8664 H 0 0 0 0 0 0 -3.6948 -12.6037 9.3563 H 0 0 0 0 0 0 -1.1400 -11.9526 7.7884 H 0 0 0 0 0 0 -2.0933 -10.7836 8.7134 H 0 0 0 0 0 0 -4.4692 -11.0527 4.9422 H 0 0 0 0 0 0 -4.0927 -9.3672 3.2084 H 0 0 0 0 0 0 -0.5008 -8.0862 5.2647 H 0 0 0 0 0 0 -0.8804 -9.7738 6.9796 H 0 0 0 0 0 0 -1.0350 -7.1743 3.1968 H 0 0 0 0 0 0 -2.8110 -5.1449 1.1572 H 0 0 0 0 0 0 -1.8996 -6.3944 0.3315 H 0 0 0 0 0 0 -0.2143 -1.0802 -0.4187 H 0 0 0 0 0 0 -2.5807 -3.5368 -2.1969 H 0 0 0 0 0 0 -2.1021 -1.8599 -2.4603 H 0 0 0 0 0 0 -1.2346 -3.1745 -3.2786 H 0 0 0 0 0 0 0.0507 0.6439 -1.8494 H 0 0 0 0 0 0 0.7983 0.4671 -3.4279 H 0 0 0 0 0 0 4.2877 -1.1400 -0.5938 H 0 0 0 0 0 0 4.6435 1.0098 1.0796 H 0 0 0 0 0 0 2.2649 1.1905 2.4559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 19 23 1 0 0 0 19 45 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 31 32 3 0 0 0 M END > ZINC04008344 > 17_R_26_16_19_18 > 19_R_23_20_17_45 > -8.45159 > 0.00010869 > 1 > 17_R_26_16_19_18 > 19_R_23_20_17_45 > 17_R_26_16_19_18 > 19_R_23_20_17_45 > ZINC04008344-1951 $$$$ ZINC04081432 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.5081 0.5896 -3.5306 C 0 0 0 0 0 0 -5.4568 0.6595 -2.4396 C 0 0 0 0 0 0 -4.1960 0.2434 -2.6435 C 0 0 0 0 0 0 -5.9136 1.2238 -1.1042 C 0 0 0 0 0 0 -6.4246 2.5848 -1.2068 N 0 0 0 0 0 0 -5.7429 3.7458 -1.3064 C 0 0 0 0 0 0 -6.5217 4.8260 -1.3602 N 0 0 0 0 0 0 -7.8097 4.3472 -1.3164 N 0 0 0 0 0 0 -7.7025 3.0189 -1.2314 C 0 0 0 0 0 0 -9.0776 1.9163 -1.1455 S 0 0 0 0 0 0 -10.4160 3.0914 -1.5525 C 0 0 0 0 0 0 -11.8076 2.4668 -1.6542 C 0 0 0 0 0 0 -12.7358 3.1104 -2.1405 O 0 0 0 0 0 0 -11.9693 1.2191 -1.1929 N 0 0 0 0 0 0 -13.2152 0.5954 -1.2374 N 0 0 0 0 0 0 -4.2509 3.8214 -1.3130 C 0 0 0 0 0 0 -3.6723 4.0369 0.0898 C 0 0 0 0 0 0 -2.2231 3.9879 0.0638 N 0 0 0 0 0 0 -1.4323 2.8484 0.2408 C 0 0 0 0 0 0 -1.8075 1.5118 0.4941 C 0 0 0 0 0 0 -0.8242 0.5154 0.6344 C 0 0 0 0 0 0 0.5368 0.8529 0.5229 C 0 0 0 0 0 0 0.9136 2.1860 0.2711 C 0 0 0 0 0 0 -0.0573 3.2035 0.1249 C 0 0 0 0 0 0 -0.0148 4.6156 -0.1338 C 0 0 0 0 0 0 -1.3658 5.0667 -0.1700 C 0 0 0 0 0 0 -1.6620 6.4236 -0.4183 C 0 0 0 0 0 0 -0.6214 7.3469 -0.6281 C 0 0 0 0 0 0 0.7172 6.9159 -0.5910 C 0 0 0 0 0 0 1.0146 5.5615 -0.3464 C 0 0 0 0 0 0 -6.8549 1.5881 -3.7982 H 0 0 0 0 0 0 -6.1169 0.1196 -4.4335 H 0 0 0 0 0 0 -7.3668 0.0081 -3.1938 H 0 0 0 0 0 0 -3.8851 -0.1565 -3.5982 H 0 0 0 0 0 0 -3.4484 0.2931 -1.8646 H 0 0 0 0 0 0 -5.0949 1.2152 -0.3848 H 0 0 0 0 0 0 -6.6828 0.5734 -0.6881 H 0 0 0 0 0 0 -10.4510 3.8766 -0.7967 H 0 0 0 0 0 0 -10.1900 3.5741 -2.5041 H 0 0 0 0 0 0 -11.1787 0.7238 -0.8016 H 0 0 0 0 0 0 -13.9254 1.3290 -1.2354 H 0 0 0 0 0 0 -13.3061 0.1024 -2.1239 H 0 0 0 0 0 0 -3.9505 4.6435 -1.9638 H 0 0 0 0 0 0 -3.8369 2.9203 -1.7620 H 0 0 0 0 0 0 -4.0363 3.2749 0.7786 H 0 0 0 0 0 0 -3.9941 4.9966 0.4955 H 0 0 0 0 0 0 -2.8483 1.2438 0.5864 H 0 0 0 0 0 0 -1.1122 -0.5071 0.8309 H 0 0 0 0 0 0 1.2944 0.0904 0.6320 H 0 0 0 0 0 0 1.9600 2.4391 0.1866 H 0 0 0 0 0 0 -2.6867 6.7629 -0.4493 H 0 0 0 0 0 0 -0.8504 8.3858 -0.8171 H 0 0 0 0 0 0 1.5175 7.6236 -0.7514 H 0 0 0 0 0 0 2.0440 5.2365 -0.3217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04081432 > -8.78272 > 4.88396e-05 > 1 > ZINC04081432-1952 $$$$ ZINC04089467 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -9.1486 -1.7069 1.5675 C 0 0 0 0 0 0 -8.9986 -0.5888 0.7251 C 0 0 0 0 0 0 -7.9118 0.2888 0.9037 C 0 0 0 0 0 0 -6.9760 0.0622 1.9394 C 0 0 0 0 0 0 -7.1197 -1.0724 2.7656 C 0 0 0 0 0 0 -8.2068 -1.9498 2.5856 C 0 0 0 0 0 0 -5.8345 0.8864 2.1267 N 0 0 0 0 0 0 -5.7531 2.2445 2.1610 C 0 0 0 0 0 0 -6.9921 3.3492 2.1493 S 0 0 0 0 0 0 -4.4733 2.6665 2.2545 N 0 0 0 0 0 0 -3.3055 1.8938 2.1029 N 0 0 0 0 0 0 -2.1116 2.4411 2.3358 C 0 0 0 0 0 0 -1.9844 3.5677 2.8230 O 0 0 0 0 0 0 -0.8510 1.6235 1.9910 C 0 0 1 0 0 0 -0.7109 0.8844 2.7818 H 0 0 0 0 0 0 -0.9139 0.9118 0.5975 C 0 0 1 0 0 0 -1.0616 1.6493 -0.1935 H 0 0 0 0 0 0 0.3486 0.1000 0.2467 C 0 0 0 0 0 0 0.2266 -1.0218 -0.2520 O 0 0 0 0 0 0 1.5389 0.6493 0.4913 N 0 0 0 0 0 0 2.7141 -0.1084 0.3199 N 0 0 0 0 0 0 3.9883 0.3388 0.2660 C 0 0 0 0 0 0 5.2389 -0.7501 0.1870 S 0 0 0 0 0 0 4.0548 1.6979 0.3106 N 0 0 0 0 0 0 5.1983 2.5397 0.2875 C 0 0 0 0 0 0 5.2632 3.5972 1.2192 C 0 0 0 0 0 0 6.3502 4.4930 1.2034 C 0 0 0 0 0 0 7.3708 4.3471 0.2445 C 0 0 0 0 0 0 7.2997 3.3085 -0.7034 C 0 0 0 0 0 0 6.2131 2.4127 -0.6889 C 0 0 0 0 0 0 -1.9882 -0.0169 0.5484 O 0 0 0 0 0 0 0.2269 2.5489 2.0497 O 0 0 0 0 0 0 -9.9842 -2.3784 1.4307 H 0 0 0 0 0 0 -9.7167 -0.4022 -0.0602 H 0 0 0 0 0 0 -7.8054 1.1361 0.2417 H 0 0 0 0 0 0 -6.4061 -1.2722 3.5514 H 0 0 0 0 0 0 -8.3195 -2.8097 3.2298 H 0 0 0 0 0 0 -4.9982 0.3960 2.3946 H 0 0 0 0 0 0 -4.2452 3.6492 2.3635 H 0 0 0 0 0 0 -3.4193 1.0635 1.5274 H 0 0 0 0 0 0 1.6409 1.4768 1.0707 H 0 0 0 0 0 0 2.4970 -1.0950 0.2252 H 0 0 0 0 0 0 3.1832 2.1808 0.4378 H 0 0 0 0 0 0 4.4878 3.7224 1.9606 H 0 0 0 0 0 0 6.4019 5.2927 1.9279 H 0 0 0 0 0 0 8.2061 5.0326 0.2332 H 0 0 0 0 0 0 8.0779 3.1971 -1.4445 H 0 0 0 0 0 0 6.1671 1.6285 -1.4308 H 0 0 0 0 0 0 -1.6297 -0.7493 0.0435 H 0 0 0 0 0 0 -0.1456 3.2919 2.5292 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC04089467 > 14_R_32_12_16_15 > 16_S_31_18_14_17 > -12.1232 > 7.20039e-05 > 1 > 14_R_32_12_16_15 > 16_S_31_18_14_17 > 14_R_32_12_16_15 > 16_S_31_18_14_17 > ZINC04089467-1953 $$$$ ZINC04090797 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.8597 3.3636 8.6447 C 0 0 0 0 0 0 -0.5102 3.1685 8.3881 C 0 0 0 0 0 0 -0.9281 2.5769 7.1800 C 0 0 0 0 0 0 0.0262 2.1787 6.2121 C 0 0 0 0 0 0 1.3983 2.3710 6.4830 C 0 0 0 0 0 0 1.8141 2.9627 7.6914 C 0 0 0 0 0 0 -0.3036 1.5635 4.9746 N 0 0 0 0 0 0 -1.4886 1.4482 4.3477 C 0 0 0 0 0 0 -2.5535 1.8836 4.7772 O 0 0 0 0 0 0 -1.4813 0.7086 3.0041 C 0 0 0 0 0 0 -0.3112 1.0224 2.1935 N 0 0 0 0 0 0 -0.2655 2.0172 1.2231 C 0 0 0 0 0 0 0.9880 2.0541 0.6697 C 0 0 0 0 0 0 1.7684 1.0365 1.3099 C 0 0 0 0 0 0 0.9257 0.3939 2.2650 C 0 0 0 0 0 0 1.3954 -0.6547 3.0793 C 0 0 0 0 0 0 2.7271 -1.0901 2.9533 C 0 0 0 0 0 0 3.5779 -0.4745 2.0162 C 0 0 0 0 0 0 3.1019 0.5747 1.2032 C 0 0 0 0 0 0 1.5044 2.9356 -0.3991 C 0 0 0 0 0 0 0.8838 3.6492 -1.3698 C 0 0 0 0 0 0 1.6849 4.4754 -2.2122 C 0 0 0 0 0 0 2.3003 5.1934 -2.8791 N 0 0 0 0 0 0 -0.5533 3.6312 -1.6531 C 0 0 0 0 0 0 -1.2889 2.6678 -1.4456 O 0 0 0 0 0 0 -0.9999 4.7747 -2.2167 N 0 0 0 0 0 0 -2.3205 5.1219 -2.6132 C 0 0 0 0 0 0 -3.4870 4.5303 -2.0691 C 0 0 0 0 0 0 -4.7626 4.9465 -2.4966 C 0 0 0 0 0 0 -4.8854 5.9628 -3.4630 C 0 0 0 0 0 0 -3.7324 6.5644 -3.9975 C 0 0 0 0 0 0 -2.4565 6.1492 -3.5715 C 0 0 0 0 0 0 -6.1142 6.3742 -3.8839 O 0 0 0 0 0 0 1.1771 3.8178 9.5725 H 0 0 0 0 0 0 -1.2459 3.4711 9.1191 H 0 0 0 0 0 0 -1.9868 2.4355 7.0246 H 0 0 0 0 0 0 2.1464 2.0696 5.7639 H 0 0 0 0 0 0 2.8664 3.1090 7.8871 H 0 0 0 0 0 0 0.4763 1.1993 4.4490 H 0 0 0 0 0 0 -2.3806 0.9663 2.4429 H 0 0 0 0 0 0 -1.5202 -0.3662 3.1821 H 0 0 0 0 0 0 -1.1406 2.6187 1.0172 H 0 0 0 0 0 0 0.7393 -1.1368 3.7888 H 0 0 0 0 0 0 3.0960 -1.8997 3.5687 H 0 0 0 0 0 0 4.6004 -0.8130 1.9158 H 0 0 0 0 0 0 3.7655 1.0332 0.4860 H 0 0 0 0 0 0 2.5787 3.0488 -0.3656 H 0 0 0 0 0 0 -0.3041 5.4717 -2.4363 H 0 0 0 0 0 0 -3.4309 3.7588 -1.3160 H 0 0 0 0 0 0 -5.6381 4.4789 -2.0714 H 0 0 0 0 0 0 -3.8277 7.3467 -4.7366 H 0 0 0 0 0 0 -1.5859 6.6261 -3.9977 H 0 0 0 0 0 0 -6.8310 5.9072 -3.4833 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 3 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC04090797 > 24.0041 > 0.000123707 > 1 > ZINC04090797-1954 $$$$ ZINC04096587 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.4297 1.4070 -1.2453 C 0 0 0 0 0 0 -0.4022 0.5187 -0.1531 C 0 0 0 0 0 0 0.6344 -0.4274 -0.0376 C 0 0 0 0 0 0 1.6463 -0.4867 -1.0194 C 0 0 0 0 0 0 1.6219 0.4128 -2.1084 C 0 0 0 0 0 0 0.5842 1.3566 -2.2205 C 0 0 0 0 0 0 2.7327 -1.5435 -0.9417 C 0 0 0 0 0 0 2.4875 -2.6955 -1.8993 C 0 0 0 0 0 0 3.2829 -3.5912 -2.4792 C 0 0 0 0 0 0 2.5829 -4.3458 -3.3945 N 0 0 0 0 0 0 1.2373 -3.7582 -3.5877 C 0 0 1 0 0 0 1.1574 -2.9427 -4.7925 N 0 0 0 0 0 0 1.9121 -3.1951 -5.7986 C 0 0 0 0 0 0 2.9618 -4.2945 -5.7966 C 0 0 0 0 0 0 3.5504 -4.6666 -6.8024 O 0 0 0 0 0 0 3.1913 -4.8192 -4.5771 N 0 0 0 0 0 0 1.8145 -2.3106 -7.0384 C 0 0 0 0 0 0 1.8191 -0.8312 -6.6747 C 0 0 0 0 0 0 0.6031 -0.1590 -6.4234 C 0 0 0 0 0 0 0.6111 1.1848 -6.0058 C 0 0 0 0 0 0 1.8306 1.8685 -5.8509 C 0 0 0 0 0 0 3.0460 1.2124 -6.1278 C 0 0 0 0 0 0 3.0403 -0.1355 -6.5377 C 0 0 0 0 0 0 1.8195 3.1608 -5.4215 O 0 0 0 0 0 0 0.0730 -4.7489 -3.5085 C 0 0 0 0 0 0 0.2536 -6.0562 -2.9938 C 0 0 0 0 0 0 -0.8335 -6.9479 -2.9004 C 0 0 0 0 0 0 -2.1157 -6.5412 -3.3141 C 0 0 0 0 0 0 -2.3083 -5.2449 -3.8220 C 0 0 0 0 0 0 -1.2233 -4.3537 -3.9187 C 0 0 0 0 0 0 -3.1795 -7.3860 -3.2270 O 0 0 0 0 0 0 -1.2193 2.1418 -1.3261 H 0 0 0 0 0 0 -1.1733 0.5757 0.6033 H 0 0 0 0 0 0 0.6451 -1.0931 0.8149 H 0 0 0 0 0 0 2.3969 0.3991 -2.8636 H 0 0 0 0 0 0 0.5718 2.0543 -3.0483 H 0 0 0 0 0 0 3.6957 -1.0825 -1.1698 H 0 0 0 0 0 0 2.8112 -1.9283 0.0767 H 0 0 0 0 0 0 4.3467 -3.7503 -2.3537 H 0 0 0 0 0 0 3.8505 -5.5779 -4.4710 H 0 0 0 0 0 0 2.6381 -2.5065 -7.7271 H 0 0 0 0 0 0 0.9013 -2.5576 -7.5810 H 0 0 0 0 0 0 -0.3418 -0.6717 -6.5343 H 0 0 0 0 0 0 -0.3203 1.6957 -5.8056 H 0 0 0 0 0 0 3.9878 1.7316 -6.0221 H 0 0 0 0 0 0 3.9799 -0.6304 -6.7400 H 0 0 0 0 0 0 2.6335 3.6252 -5.5502 H 0 0 0 0 0 0 1.2230 -6.4031 -2.6658 H 0 0 0 0 0 0 -0.6758 -7.9436 -2.5095 H 0 0 0 0 0 0 -3.2952 -4.9386 -4.1424 H 0 0 0 0 0 0 -1.4057 -3.3669 -4.3214 H 0 0 0 0 0 0 -2.9814 -8.2646 -2.9383 H 0 0 0 0 0 0 1.1311 -2.8057 -2.4655 N 0 3 0 0 0 0 0.7992 -1.9089 -2.7939 H 0 0 0 0 0 0 0.4863 -3.1737 -1.7830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 M CHG 1 53 1 M END > ZINC04096587 > 11_S_10_12_53_25 > 34.913 > 7.48526e-05 > 1 > 11_S_10_12_53_25 > 11_S_10_12_53_25 > ZINC04096587-1955 $$$$ ZINC04101629 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3242 0.4985 -1.8180 C 0 0 0 0 0 0 0.1315 1.0178 -1.2493 O 0 0 0 0 0 0 -0.4431 0.3344 -0.1971 C 0 0 0 0 0 0 0.1434 -0.8017 0.4161 C 0 0 0 0 0 0 -0.5001 -1.4496 1.4878 C 0 0 0 0 0 0 -1.7360 -0.9737 1.9604 C 0 0 0 0 0 0 -2.3262 0.1536 1.3613 C 0 0 0 0 0 0 -1.6853 0.8087 0.2883 C 0 0 0 0 0 0 -2.3411 2.0284 -0.3489 C 0 0 0 0 0 0 -2.9237 1.8312 -1.6753 N 0 0 0 0 0 0 -3.4644 0.7279 -2.2087 C 0 0 0 0 0 0 -3.7458 -0.2878 -1.5727 O 0 0 0 0 0 0 -3.7218 0.8615 -3.6767 C 0 0 0 0 0 0 -4.2620 -0.0635 -4.5376 C 0 0 0 0 0 0 -4.2738 0.5878 -5.7580 N 0 0 0 0 0 0 -3.7645 1.8378 -5.6537 N 0 0 0 0 0 0 -3.4273 2.0140 -4.4152 N 0 0 0 0 0 0 -4.7823 0.1247 -7.0391 C 0 0 0 0 0 0 -6.3113 0.1866 -7.0972 C 0 0 0 0 0 0 -6.8493 0.6986 -8.0757 O 0 0 0 0 0 0 -6.9736 -0.3540 -6.0578 N 0 0 0 0 0 0 -8.3691 -0.4326 -5.8026 C 0 0 0 0 0 0 -8.7596 -0.7496 -4.4864 C 0 0 0 0 0 0 -10.1216 -0.8600 -4.1484 C 0 0 0 0 0 0 -11.1259 -0.6616 -5.1281 C 0 0 0 0 0 0 -10.7315 -0.3544 -6.4496 C 0 0 0 0 0 0 -9.3684 -0.2429 -6.7859 C 0 0 0 0 0 0 -11.9215 -0.1157 -7.6793 Cl 0 0 0 0 0 0 -12.4777 -0.7551 -4.8689 O 0 0 0 0 0 0 -12.8948 -1.0453 -3.5434 C 0 0 0 0 0 0 -4.7478 -1.3653 -4.3924 N 0 0 0 0 0 0 1.6193 1.1203 -2.6630 H 0 0 0 0 0 0 2.1449 0.5082 -1.0996 H 0 0 0 0 0 0 1.1796 -0.5165 -2.1906 H 0 0 0 0 0 0 1.0894 -1.1989 0.0832 H 0 0 0 0 0 0 -0.0459 -2.3162 1.9452 H 0 0 0 0 0 0 -2.2341 -1.4755 2.7774 H 0 0 0 0 0 0 -3.2820 0.5067 1.7195 H 0 0 0 0 0 0 -3.1231 2.4049 0.3111 H 0 0 0 0 0 0 -1.5971 2.8226 -0.4161 H 0 0 0 0 0 0 -2.7743 2.5627 -2.3564 H 0 0 0 0 0 0 -4.3588 0.7332 -7.8396 H 0 0 0 0 0 0 -4.4502 -0.8995 -7.2050 H 0 0 0 0 0 0 -6.3649 -0.6886 -5.3111 H 0 0 0 0 0 0 -8.0135 -0.9062 -3.7196 H 0 0 0 0 0 0 -10.3694 -1.0996 -3.1262 H 0 0 0 0 0 0 -9.1191 -0.0166 -7.8110 H 0 0 0 0 0 0 -12.5299 -2.0193 -3.2145 H 0 0 0 0 0 0 -12.5628 -0.2776 -2.8432 H 0 0 0 0 0 0 -13.9838 -1.0734 -3.5084 H 0 0 0 0 0 0 -4.5962 -1.7688 -3.4700 H 0 0 0 0 0 0 -4.6696 -2.0551 -5.1288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04101629 > 21.3585 > 0.000141279 > 1 > ZINC04101629-1956 $$$$ ZINC04107083 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9649 -0.6513 -0.1073 C 0 0 0 0 0 0 2.2076 0.5617 0.5635 C 0 0 0 0 0 0 1.1999 1.5428 0.6368 C 0 0 0 0 0 0 -0.0655 1.3187 0.0423 C 0 0 0 0 0 0 -0.2946 0.0989 -0.6344 C 0 0 0 0 0 0 0.7135 -0.8817 -0.7081 C 0 0 0 0 0 0 -1.1888 2.3623 0.0924 C 0 0 0 0 0 0 -1.3284 3.1354 -1.2209 C 0 0 0 0 0 0 -0.1944 3.6783 -1.8675 C 0 0 0 0 0 0 -0.3332 4.3845 -3.0779 C 0 0 0 0 0 0 -1.6069 4.5540 -3.6526 C 0 0 0 0 0 0 -2.7420 4.0181 -3.0153 C 0 0 0 0 0 0 -2.6036 3.3119 -1.8044 C 0 0 0 0 0 0 -1.1783 3.2542 1.3119 C 0 0 0 0 0 0 -1.9614 3.0085 2.4025 N 0 0 0 0 0 0 -1.6105 4.0092 3.2071 C 0 0 0 0 0 0 -0.6937 4.8480 2.6705 O 0 0 0 0 0 0 -0.4133 4.3412 1.3942 N 0 0 0 0 0 0 -2.1164 4.2802 4.5766 C 0 0 0 0 0 0 -1.3287 3.1476 5.7539 S 0 0 0 0 0 0 -2.1859 3.5724 7.2485 C 0 0 0 0 0 0 -2.9709 4.6477 7.2242 N 0 0 0 0 0 0 -3.5905 4.9409 8.3693 C 0 0 0 0 0 0 -3.4324 4.1743 9.5280 C 0 0 0 0 0 0 -2.5774 3.0729 9.4152 C 0 0 0 0 0 0 -1.9513 2.7688 8.2790 N 0 0 0 0 0 0 -2.3417 2.2628 10.4475 N 0 0 0 0 0 0 -4.3787 6.0165 8.3477 N 0 0 0 0 0 0 2.7392 -1.4028 -0.1633 H 0 0 0 0 0 0 3.1690 0.7423 1.0224 H 0 0 0 0 0 0 1.4169 2.4675 1.1519 H 0 0 0 0 0 0 -1.2486 -0.0872 -1.1067 H 0 0 0 0 0 0 0.5271 -1.8104 -1.2278 H 0 0 0 0 0 0 -2.1010 1.7711 0.1831 H 0 0 0 0 0 0 0.7876 3.5587 -1.4318 H 0 0 0 0 0 0 0.5391 4.7978 -3.5632 H 0 0 0 0 0 0 -1.7128 5.0970 -4.5807 H 0 0 0 0 0 0 -3.7199 4.1505 -3.4552 H 0 0 0 0 0 0 -3.4842 2.9090 -1.3248 H 0 0 0 0 0 0 -1.9027 5.3140 4.8483 H 0 0 0 0 0 0 -3.1972 4.1413 4.5894 H 0 0 0 0 0 0 -3.9372 4.4151 10.4503 H 0 0 0 0 0 0 -1.7186 1.4788 10.3249 H 0 0 0 0 0 0 -2.7593 2.3925 11.3544 H 0 0 0 0 0 0 -4.8524 6.3554 9.1696 H 0 0 0 0 0 0 -4.4397 6.5769 7.5120 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04107083 > -116.287 > 8.1855e-05 > 1 > ZINC04107083-1957 $$$$ ZINC04147396 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.3881 4.8449 -13.1681 C 0 0 0 0 0 0 7.0878 4.5995 -13.6594 C 0 0 0 0 0 0 5.9805 4.5978 -12.7834 C 0 0 0 0 0 0 6.1599 4.8415 -11.4062 C 0 0 0 0 0 0 7.4822 5.0868 -10.9330 C 0 0 0 0 0 0 8.5927 5.0911 -11.7954 C 0 0 0 0 0 0 7.3132 5.2828 -9.5748 N 0 0 0 0 0 0 8.0065 5.4841 -8.8750 H 0 0 0 0 0 0 6.0042 5.1562 -9.3158 C 0 0 0 0 0 0 5.2405 4.8893 -10.3724 N 0 0 0 0 0 0 5.4172 5.3450 -7.6724 S 0 0 0 0 0 0 3.6387 5.0456 -7.9715 C 0 0 0 0 0 0 2.7545 5.1269 -6.7276 C 0 0 0 0 0 0 1.5747 4.7954 -6.8123 O 0 0 0 0 0 0 3.3436 5.5559 -5.5976 N 0 0 0 0 0 0 2.7980 5.7324 -4.2982 C 0 0 0 0 0 0 1.4110 5.8802 -4.0453 C 0 0 0 0 0 0 0.9454 6.0667 -2.7283 C 0 0 0 0 0 0 1.8626 6.1115 -1.6627 C 0 0 0 0 0 0 3.2432 5.9820 -1.9029 C 0 0 0 0 0 0 3.7082 5.7961 -3.2198 C 0 0 0 0 0 0 1.2585 6.3387 0.0101 S 0 0 0 0 0 0 0.1326 7.2847 -0.0153 O 0 0 0 0 0 0 2.3837 6.5327 0.9377 O 0 0 0 0 0 0 0.5372 4.8304 0.4334 N 0 0 0 0 0 0 0.9775 3.5712 0.2883 C 0 0 0 0 0 0 0.2008 2.5180 0.8080 C 0 0 0 0 0 0 0.6541 1.1966 0.6501 C 0 0 0 0 0 0 1.8654 0.9748 -0.0241 C 0 0 0 0 0 0 2.5707 2.0872 -0.5106 C 0 0 0 0 0 0 2.1372 3.3536 -0.3607 N 0 0 0 0 0 0 9.2288 4.8437 -13.8496 H 0 0 0 0 0 0 6.9382 4.4114 -14.7140 H 0 0 0 0 0 0 4.9853 4.4106 -13.1560 H 0 0 0 0 0 0 9.5870 5.2790 -11.4194 H 0 0 0 0 0 0 3.5133 4.0577 -8.4162 H 0 0 0 0 0 0 3.2699 5.7701 -8.6983 H 0 0 0 0 0 0 4.3355 5.7171 -5.6981 H 0 0 0 0 0 0 0.6859 5.8606 -4.8453 H 0 0 0 0 0 0 -0.1100 6.1778 -2.5277 H 0 0 0 0 0 0 3.9322 6.0134 -1.0714 H 0 0 0 0 0 0 4.7700 5.6919 -3.3888 H 0 0 0 0 0 0 -0.3247 4.9406 0.9348 H 0 0 0 0 0 0 -0.7290 2.7063 1.3238 H 0 0 0 0 0 0 0.0810 0.3678 1.0394 H 0 0 0 0 0 0 2.2490 -0.0248 -0.1673 H 0 0 0 0 0 0 3.5056 1.9585 -1.0356 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 M END > ZINC04147396 > -87.7246 > 0.000142955 > 1 > ZINC04147396-1958 $$$$ ZINC04147396 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.9527 6.8639 -12.3095 C 0 0 0 0 0 0 6.2826 6.8839 -12.7816 C 0 0 0 0 0 0 7.3133 6.1865 -12.1136 C 0 0 0 0 0 0 6.9480 5.4811 -10.9702 C 0 0 0 0 0 0 5.6174 5.4603 -10.5005 C 0 0 0 0 0 0 4.5940 6.1446 -11.1487 C 0 0 0 0 0 0 5.6198 4.6714 -9.3554 N 0 0 0 0 0 0 4.8311 4.4605 -8.7321 H 0 0 0 0 0 0 6.8751 4.2173 -9.1135 C 0 0 0 0 0 0 7.4075 3.1945 -7.7757 S 0 0 0 0 0 0 5.9690 2.2714 -7.1441 C 0 0 0 0 0 0 4.8918 3.1807 -6.5574 C 0 0 0 0 0 0 4.1472 3.7782 -7.3377 O 0 0 0 0 0 0 4.8744 3.3264 -5.2227 N 0 0 0 0 0 0 4.0043 4.1319 -4.4408 C 0 0 0 0 0 0 2.6826 4.4544 -4.8392 C 0 0 0 0 0 0 1.8684 5.2545 -4.0130 C 0 0 0 0 0 0 2.3678 5.7253 -2.7850 C 0 0 0 0 0 0 3.6719 5.3955 -2.3707 C 0 0 0 0 0 0 4.4851 4.5926 -3.1949 C 0 0 0 0 0 0 1.3336 6.7666 -1.7565 S 0 0 0 0 0 0 0.5349 7.6403 -2.6291 O 0 0 0 0 0 0 2.1253 7.3253 -0.6505 O 0 0 0 0 0 0 0.1812 5.7053 -1.0361 N 0 0 0 0 0 0 0.3503 4.5534 -0.3694 C 0 0 0 0 0 0 -0.6848 4.0980 0.4688 C 0 0 0 0 0 0 -0.5167 2.8867 1.1622 C 0 0 0 0 0 0 0.6771 2.1697 0.9848 C 0 0 0 0 0 0 1.6498 2.6973 0.1212 C 0 0 0 0 0 0 1.4892 3.8556 -0.5488 N 0 0 0 0 0 0 4.1924 7.4149 -12.8511 H 0 0 0 0 0 0 6.5141 7.4502 -13.6765 H 0 0 0 0 0 0 8.3273 6.2162 -12.4898 H 0 0 0 0 0 0 3.5708 6.1391 -10.7956 H 0 0 0 0 0 0 6.3079 1.5567 -6.3931 H 0 0 0 0 0 0 5.5364 1.6856 -7.9562 H 0 0 0 0 0 0 5.6099 2.8620 -4.7105 H 0 0 0 0 0 0 2.2691 4.0942 -5.7694 H 0 0 0 0 0 0 0.8623 5.5139 -4.3094 H 0 0 0 0 0 0 4.0324 5.7563 -1.4179 H 0 0 0 0 0 0 5.4823 4.3481 -2.8584 H 0 0 0 0 0 0 -0.6965 6.1647 -0.8735 H 0 0 0 0 0 0 -1.5963 4.6631 0.5971 H 0 0 0 0 0 0 -1.2903 2.5156 1.8187 H 0 0 0 0 0 0 0.8466 1.2362 1.5018 H 0 0 0 0 0 0 2.5802 2.1737 -0.0423 H 0 0 0 0 0 0 7.6925 4.7047 -10.0832 N 0 3 0 0 0 0 8.6855 4.5145 -10.1197 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 47 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04147396 > -63.0749 > 0.000120685 > 1 > ZINC04147396-1959 $$$$ ZINC04148818 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.2883 5.5365 3.2636 C 0 0 0 0 0 0 -4.1688 4.8282 2.4993 C 0 0 0 0 0 0 -4.4664 3.4393 2.4569 O 0 0 0 0 0 0 -3.5839 2.5935 1.8255 C 0 0 0 0 0 0 -3.9170 1.2241 1.8195 C 0 0 0 0 0 0 -3.0778 0.2766 1.2042 C 0 0 0 0 0 0 -1.8823 0.7039 0.5970 C 0 0 0 0 0 0 -1.5421 2.0733 0.5707 C 0 0 0 0 0 0 -2.3889 3.0134 1.1894 C 0 0 0 0 0 0 -1.0263 -0.2799 -0.0207 N 0 0 0 0 0 0 0.2924 -0.3823 0.2626 C 0 0 0 0 0 0 0.8567 0.3718 1.2351 N 0 0 0 0 0 0 2.0965 0.4793 1.8383 C 0 0 0 0 0 0 2.3025 1.6389 2.3567 N 0 0 0 0 0 0 2.7785 -1.5022 1.5754 H 0 0 0 0 0 0 3.5209 1.8490 3.0238 C 0 0 0 0 0 0 4.4575 0.8678 3.0957 C 0 0 0 0 0 0 4.2068 -0.4406 2.4876 C 0 0 0 0 0 0 4.9893 -1.3823 2.4958 O 0 0 0 0 0 0 3.0045 -0.5741 1.8914 N 0 0 0 0 0 0 3.7095 3.1979 3.6882 C 0 0 0 0 0 0 2.4804 3.4609 4.9967 S 0 0 0 0 0 0 2.9152 4.9373 5.8673 C 0 0 0 0 0 0 3.7908 5.8918 5.3073 C 0 0 0 0 0 0 4.1153 7.0582 6.0276 C 0 0 0 0 0 0 3.5650 7.2781 7.3070 C 0 0 0 0 0 0 2.6887 6.3245 7.8641 C 0 0 0 0 0 0 2.3639 5.1586 7.1440 C 0 0 0 0 0 0 3.9184 8.5304 8.0830 C 0 0 0 0 0 0 -5.1041 6.6094 3.3228 H 0 0 0 0 0 0 -6.2509 5.3891 2.7735 H 0 0 0 0 0 0 -5.3697 5.1547 4.2816 H 0 0 0 0 0 0 -3.2163 5.0000 3.0033 H 0 0 0 0 0 0 -4.1013 5.2351 1.4892 H 0 0 0 0 0 0 -4.8330 0.9034 2.2966 H 0 0 0 0 0 0 -3.3645 -0.7655 1.2209 H 0 0 0 0 0 0 -0.6532 2.4284 0.0681 H 0 0 0 0 0 0 -2.1082 4.0561 1.1573 H 0 0 0 0 0 0 -1.4701 -1.0760 -0.4587 H 0 0 0 0 0 0 0.5951 -1.8188 -1.1972 H 0 0 0 0 0 0 0.2575 1.1005 1.6037 H 0 0 0 0 0 0 5.3861 1.0295 3.6258 H 0 0 0 0 0 0 4.7091 3.2723 4.1195 H 0 0 0 0 0 0 3.6182 3.9844 2.9385 H 0 0 0 0 0 0 4.2191 5.7506 4.3283 H 0 0 0 0 0 0 4.7884 7.7839 5.5940 H 0 0 0 0 0 0 2.2634 6.4815 8.8451 H 0 0 0 0 0 0 1.6925 4.4310 7.5757 H 0 0 0 0 0 0 4.7970 8.3534 8.7040 H 0 0 0 0 0 0 4.1357 9.3599 7.4094 H 0 0 0 0 0 0 3.0956 8.8329 8.7317 H 0 0 0 0 0 0 1.0134 -1.2592 -0.4627 N 0 3 0 0 0 0 2.0258 -1.2638 -0.4328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 52 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 42 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 40 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04148818 > 17.1639 > 5.3519e-05 > 1 > ZINC04148818-1960 $$$$ ZINC04148818 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.6213 5.4621 2.9395 C 0 0 0 0 0 0 -4.5069 4.6972 2.2239 C 0 0 0 0 0 0 -4.5962 3.3280 2.5940 O 0 0 0 0 0 0 -3.7156 2.4323 2.0330 C 0 0 0 0 0 0 -3.9060 1.0736 2.3559 C 0 0 0 0 0 0 -3.0574 0.0789 1.8352 C 0 0 0 0 0 0 -1.9928 0.4524 0.9946 C 0 0 0 0 0 0 -1.7945 1.8045 0.6447 C 0 0 0 0 0 0 -2.6533 2.7916 1.1659 C 0 0 0 0 0 0 -1.1169 -0.5687 0.4801 N 0 0 0 0 0 0 0.2268 -0.5164 0.6215 C 0 0 0 0 0 0 0.8183 0.4378 1.3938 N 0 0 0 0 0 0 2.1316 0.7588 1.7364 C 0 0 0 0 0 0 2.4253 1.8120 2.5847 N 0 0 0 0 0 0 1.7896 2.4511 3.0557 H 0 0 0 0 0 0 3.7628 2.0529 2.8574 C 0 0 0 0 0 0 4.7286 1.2820 2.3134 C 0 0 0 0 0 0 4.3522 0.1776 1.4228 C 0 0 0 0 0 0 5.1853 -0.5511 0.9056 O 0 0 0 0 0 0 2.9870 -0.0294 1.1707 N 0 0 0 0 0 0 4.0421 3.2204 3.7902 C 0 0 0 0 0 0 2.5249 4.0609 4.3595 S 0 0 0 0 0 0 2.9861 5.2510 5.5858 C 0 0 0 0 0 0 4.3244 5.6723 5.7376 C 0 0 0 0 0 0 4.6562 6.6217 6.7239 C 0 0 0 0 0 0 3.6553 7.1543 7.5616 C 0 0 0 0 0 0 2.3180 6.7370 7.4049 C 0 0 0 0 0 0 1.9855 5.7883 6.4188 C 0 0 0 0 0 0 4.0141 8.1777 8.6197 C 0 0 0 0 0 0 -5.5945 6.5221 2.6861 H 0 0 0 0 0 0 -6.6022 5.0769 2.6595 H 0 0 0 0 0 0 -5.5249 5.3744 4.0219 H 0 0 0 0 0 0 -3.5382 5.1083 2.5120 H 0 0 0 0 0 0 -4.6205 4.8098 1.1444 H 0 0 0 0 0 0 -4.7223 0.7966 3.0092 H 0 0 0 0 0 0 -3.2337 -0.9544 2.1004 H 0 0 0 0 0 0 -1.0123 2.1003 -0.0409 H 0 0 0 0 0 0 -2.4888 3.8200 0.8788 H 0 0 0 0 0 0 -1.5120 -1.4701 0.2460 H 0 0 0 0 0 0 0.5858 -2.1456 -0.6680 H 0 0 0 0 0 0 0.1489 1.0508 1.8318 H 0 0 0 0 0 0 5.7749 1.4606 2.5194 H 0 0 0 0 0 0 4.5950 2.8580 4.6588 H 0 0 0 0 0 0 4.6803 3.9405 3.2754 H 0 0 0 0 0 0 5.1106 5.2883 5.1078 H 0 0 0 0 0 0 5.6827 6.9421 6.8337 H 0 0 0 0 0 0 1.5431 7.1435 8.0392 H 0 0 0 0 0 0 0.9583 5.4747 6.3065 H 0 0 0 0 0 0 5.0291 8.0216 8.9865 H 0 0 0 0 0 0 3.9500 9.1851 8.2075 H 0 0 0 0 0 0 3.3372 8.1128 9.4723 H 0 0 0 0 0 0 0.9389 -1.4587 -0.0168 N 0 3 0 0 0 0 1.9587 -1.3888 0.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 52 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 20 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 42 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 40 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04148818 > 3.43371 > 0.000105237 > 1 > ZINC04148818-1961 $$$$ ZINC04148818 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.8933 5.6455 1.9657 C 0 0 0 0 0 0 -4.7257 4.8060 1.4449 C 0 0 0 0 0 0 -4.8540 3.4906 1.9667 O 0 0 0 0 0 0 -3.9179 2.5458 1.6140 C 0 0 0 0 0 0 -4.1137 1.2444 2.1184 C 0 0 0 0 0 0 -3.2122 0.2068 1.8160 C 0 0 0 0 0 0 -2.0909 0.4786 1.0103 C 0 0 0 0 0 0 -1.8858 1.7702 0.4811 C 0 0 0 0 0 0 -2.7956 2.8012 0.7865 C 0 0 0 0 0 0 -1.1760 -0.5938 0.7071 N 0 0 0 0 0 0 0.1602 -0.5002 0.8996 C 0 0 0 0 0 0 0.7003 0.5839 1.5192 N 0 0 0 0 0 0 2.0203 0.8707 1.8156 C 0 0 0 0 0 0 2.2045 2.0215 2.4368 N 0 0 0 0 0 0 6.0508 -0.3452 1.7473 H 0 0 0 0 0 0 3.4718 2.3360 2.7677 C 0 0 0 0 0 0 4.5420 1.4865 2.4480 C 0 0 0 0 0 0 4.2244 0.3026 1.7840 C 0 0 0 0 0 0 5.1903 -0.5868 1.4415 O 0 0 0 0 0 0 2.9580 -0.0016 1.4633 N 0 0 0 0 0 0 3.6922 3.6241 3.5365 C 0 0 0 0 0 0 4.1875 3.2212 5.2344 S 0 0 0 0 0 0 4.1205 4.7204 6.1646 C 0 0 0 0 0 0 4.3537 5.9704 5.5535 C 0 0 0 0 0 0 4.2939 7.1506 6.3204 C 0 0 0 0 0 0 4.0031 7.0867 7.6986 C 0 0 0 0 0 0 3.7787 5.8356 8.3087 C 0 0 0 0 0 0 3.8391 4.6554 7.5427 C 0 0 0 0 0 0 3.9457 8.3556 8.5244 C 0 0 0 0 0 0 -5.8389 6.6678 1.5909 H 0 0 0 0 0 0 -6.8485 5.2246 1.6510 H 0 0 0 0 0 0 -5.8898 5.6880 3.0552 H 0 0 0 0 0 0 -3.7829 5.2530 1.7638 H 0 0 0 0 0 0 -4.7459 4.7879 0.3541 H 0 0 0 0 0 0 -4.9733 1.0453 2.7434 H 0 0 0 0 0 0 -3.3935 -0.7802 2.2177 H 0 0 0 0 0 0 -1.0538 1.9842 -0.1749 H 0 0 0 0 0 0 -2.6195 3.7808 0.3674 H 0 0 0 0 0 0 -1.5532 -1.5266 0.6124 H 0 0 0 0 0 0 0.5527 -2.3245 -0.0694 H 0 0 0 0 0 0 0.1122 1.3274 1.8642 H 0 0 0 0 0 0 5.5519 1.7450 2.7372 H 0 0 0 0 0 0 4.4677 4.2157 3.0499 H 0 0 0 0 0 0 2.7794 4.2212 3.5553 H 0 0 0 0 0 0 4.5921 6.0432 4.5044 H 0 0 0 0 0 0 4.4787 8.1052 5.8486 H 0 0 0 0 0 0 3.5635 5.7750 9.3661 H 0 0 0 0 0 0 3.6691 3.6995 8.0163 H 0 0 0 0 0 0 4.9282 8.5783 8.9415 H 0 0 0 0 0 0 3.6307 9.2046 7.9169 H 0 0 0 0 0 0 3.2391 8.2534 9.3487 H 0 0 0 0 0 0 0.8950 -1.5376 0.4635 N 0 3 0 0 0 0 1.9075 -1.4590 0.6249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 52 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 16 1 0 0 0 15 19 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 42 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 40 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04148818 > -79.3628 > 8.99893e-05 > 1 > ZINC04148818-1962 $$$$ ZINC04148820 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.2525 -7.3782 -3.9480 C 0 0 0 0 0 0 -5.7691 -7.5375 -2.6473 C 0 0 0 0 0 0 -4.9634 -7.2471 -1.5289 C 0 0 0 0 0 0 -3.6417 -6.7917 -1.7068 C 0 0 0 0 0 0 -3.1233 -6.6420 -3.0112 C 0 0 0 0 0 0 -3.9288 -6.9326 -4.1299 C 0 0 0 0 0 0 -2.8714 -6.5159 -0.6067 O 0 0 0 0 0 0 -2.4237 -5.2305 -0.4512 C 0 0 0 0 0 0 -1.0406 -4.9971 -0.3181 C 0 0 0 0 0 0 -0.5528 -3.6874 -0.1438 C 0 0 0 0 0 0 -1.4608 -2.6111 -0.0847 C 0 0 0 0 0 0 -2.8474 -2.8323 -0.2300 C 0 0 0 0 0 0 -3.3255 -4.1450 -0.4051 C 0 0 0 0 0 0 -0.9453 -1.2750 0.0886 N 0 0 0 0 0 0 -1.4034 -0.4141 1.0286 C 0 0 0 0 0 0 -0.9244 0.8510 1.0173 N 0 0 0 0 0 0 -1.1885 2.0194 1.7125 C 0 0 0 0 0 0 -0.2067 2.8512 1.6938 N 0 0 0 0 0 0 -3.1968 1.6466 2.2384 H 0 0 0 0 0 0 -0.3669 4.0597 2.3898 C 0 0 0 0 0 0 -1.5228 4.3571 3.0531 C 0 0 0 0 0 0 -2.6354 3.3920 3.0300 C 0 0 0 0 0 0 -3.7249 3.5478 3.5703 O 0 0 0 0 0 0 -2.4042 2.2578 2.3409 N 0 0 0 0 0 0 -1.7281 5.6694 3.8028 C 0 0 0 0 0 0 -0.4263 6.4634 4.0058 C 0 0 0 0 0 0 0.4283 6.4536 2.7336 C 0 0 0 0 0 0 0.8153 5.0170 2.3510 C 0 0 0 0 0 0 -5.8692 -7.6068 -4.8060 H 0 0 0 0 0 0 -6.7814 -7.8893 -2.5080 H 0 0 0 0 0 0 -5.3588 -7.3782 -0.5322 H 0 0 0 0 0 0 -2.1060 -6.3097 -3.1551 H 0 0 0 0 0 0 -3.5302 -6.8210 -5.1280 H 0 0 0 0 0 0 -0.3553 -5.8328 -0.3540 H 0 0 0 0 0 0 0.5128 -3.5344 -0.0475 H 0 0 0 0 0 0 -3.5537 -2.0140 -0.2293 H 0 0 0 0 0 0 -4.3858 -4.3261 -0.5177 H 0 0 0 0 0 0 -0.0602 -1.0589 -0.3528 H 0 0 0 0 0 0 -2.6338 -1.7807 1.9365 H 0 0 0 0 0 0 -0.1350 1.0270 0.4109 H 0 0 0 0 0 0 -2.4397 6.2688 3.2331 H 0 0 0 0 0 0 -2.1940 5.4755 4.7704 H 0 0 0 0 0 0 -0.6578 7.4880 4.3009 H 0 0 0 0 0 0 0.1448 6.0310 4.8289 H 0 0 0 0 0 0 -0.1273 6.9184 1.9176 H 0 0 0 0 0 0 1.3264 7.0562 2.8766 H 0 0 0 0 0 0 1.2706 5.0090 1.3597 H 0 0 0 0 0 0 1.5712 4.6472 3.0451 H 0 0 0 0 0 0 -2.2889 -0.8260 1.9602 N 0 3 0 0 0 0 -2.4943 -0.2939 2.7968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 49 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 20 1 0 0 0 19 24 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 39 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04148820 > 40.6491 > 0.000137971 > 1 > ZINC04148820-1963 $$$$ ZINC04148820 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.1710 -7.1181 -4.2214 C 0 0 0 0 0 0 -5.9104 -7.1214 -3.0226 C 0 0 0 0 0 0 -5.2606 -6.8952 -1.7934 C 0 0 0 0 0 0 -3.8717 -6.6594 -1.7592 C 0 0 0 0 0 0 -3.1314 -6.6655 -2.9609 C 0 0 0 0 0 0 -3.7810 -6.8922 -4.1904 C 0 0 0 0 0 0 -3.2549 -6.4435 -0.5542 O 0 0 0 0 0 0 -2.6574 -5.2265 -0.3560 C 0 0 0 0 0 0 -1.2971 -5.1818 0.0083 C 0 0 0 0 0 0 -0.6599 -3.9460 0.2326 C 0 0 0 0 0 0 -1.3977 -2.7516 0.1068 C 0 0 0 0 0 0 -2.7581 -2.7848 -0.2683 C 0 0 0 0 0 0 -3.3866 -4.0249 -0.4909 C 0 0 0 0 0 0 -0.7272 -1.4927 0.3277 N 0 0 0 0 0 0 -1.2238 -0.5189 1.1304 C 0 0 0 0 0 0 -0.6219 0.7041 1.1056 N 0 0 0 0 0 0 -0.8198 1.9144 1.7799 C 0 0 0 0 0 0 -0.0535 3.0389 1.5078 N 0 0 0 0 0 0 0.6900 3.1229 0.8291 H 0 0 0 0 0 0 -0.3381 4.1798 2.2433 C 0 0 0 0 0 0 -1.3183 4.1953 3.1807 C 0 0 0 0 0 0 -2.0943 2.9599 3.4080 C 0 0 0 0 0 0 -3.0022 2.8886 4.2254 O 0 0 0 0 0 0 -1.7718 1.8271 2.6479 N 0 0 0 0 0 0 -1.6527 5.4380 3.9971 C 0 0 0 0 0 0 -0.5763 6.5339 3.8948 C 0 0 0 0 0 0 -0.0917 6.7019 2.4490 C 0 0 0 0 0 0 0.5183 5.3960 1.9138 C 0 0 0 0 0 0 -5.6692 -7.2974 -5.1639 H 0 0 0 0 0 0 -6.9753 -7.3043 -3.0455 H 0 0 0 0 0 0 -5.8280 -6.9060 -0.8742 H 0 0 0 0 0 0 -2.0643 -6.5019 -2.9399 H 0 0 0 0 0 0 -3.2131 -6.9002 -5.1096 H 0 0 0 0 0 0 -0.7453 -6.1058 0.1132 H 0 0 0 0 0 0 0.3846 -3.9390 0.5097 H 0 0 0 0 0 0 -3.3295 -1.8764 -0.3982 H 0 0 0 0 0 0 -4.4296 -4.0602 -0.7743 H 0 0 0 0 0 0 0.2554 -1.4487 0.0950 H 0 0 0 0 0 0 -2.7275 -1.6780 2.0139 H 0 0 0 0 0 0 0.1122 0.7778 0.4225 H 0 0 0 0 0 0 -2.6108 5.8198 3.6418 H 0 0 0 0 0 0 -1.8013 5.1626 5.0428 H 0 0 0 0 0 0 -0.9710 7.4772 4.2759 H 0 0 0 0 0 0 0.2702 6.2789 4.5346 H 0 0 0 0 0 0 -0.9316 7.0038 1.8207 H 0 0 0 0 0 0 0.6399 7.5092 2.3885 H 0 0 0 0 0 0 0.6827 5.4786 0.8385 H 0 0 0 0 0 0 1.4971 5.2537 2.3752 H 0 0 0 0 0 0 -2.2738 -0.7781 1.9307 N 0 3 0 0 0 0 -2.5808 -0.0037 2.5354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 49 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 24 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 39 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04148820 > 42.9878 > 7.02404e-05 > 1 > ZINC04148820-1964 $$$$ ZINC04148820 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.1134 -7.2223 -4.1649 C 0 0 0 0 0 0 -5.8327 -7.2642 -2.9546 C 0 0 0 0 0 0 -5.1771 -7.0006 -1.7359 C 0 0 0 0 0 0 -3.8029 -6.6892 -1.7235 C 0 0 0 0 0 0 -3.0823 -6.6568 -2.9368 C 0 0 0 0 0 0 -3.7375 -6.9206 -4.1557 C 0 0 0 0 0 0 -3.1809 -6.4381 -0.5277 O 0 0 0 0 0 0 -2.6246 -5.1988 -0.3490 C 0 0 0 0 0 0 -1.2608 -5.1017 -0.0085 C 0 0 0 0 0 0 -0.6653 -3.8415 0.1941 C 0 0 0 0 0 0 -1.4481 -2.6760 0.0716 C 0 0 0 0 0 0 -2.8123 -2.7617 -0.2808 C 0 0 0 0 0 0 -3.3991 -4.0257 -0.4824 C 0 0 0 0 0 0 -0.8200 -1.3925 0.2712 N 0 0 0 0 0 0 -1.3185 -0.4303 1.0858 C 0 0 0 0 0 0 -0.6955 0.7770 1.0713 N 0 0 0 0 0 0 -0.9708 1.9231 1.7979 C 0 0 0 0 0 0 -0.1744 2.9402 1.5232 N 0 0 0 0 0 0 -3.3310 3.8642 4.6715 H 0 0 0 0 0 0 -0.3918 4.0831 2.1999 C 0 0 0 0 0 0 -1.4168 4.1847 3.1623 C 0 0 0 0 0 0 -2.1964 3.0369 3.3579 C 0 0 0 0 0 0 -3.2224 3.0285 4.2464 O 0 0 0 0 0 0 -1.9674 1.9063 2.6742 N 0 0 0 0 0 0 -1.6777 5.4806 3.9256 C 0 0 0 0 0 0 -0.5382 6.5051 3.8010 C 0 0 0 0 0 0 -0.0128 6.5958 2.3630 C 0 0 0 0 0 0 0.5357 5.2446 1.8814 C 0 0 0 0 0 0 -5.6156 -7.4298 -5.0994 H 0 0 0 0 0 0 -6.8862 -7.5049 -2.9608 H 0 0 0 0 0 0 -5.7286 -7.0407 -0.8079 H 0 0 0 0 0 0 -2.0256 -6.4344 -2.9330 H 0 0 0 0 0 0 -3.1844 -6.8982 -5.0837 H 0 0 0 0 0 0 -0.6733 -6.0036 0.0938 H 0 0 0 0 0 0 0.3830 -3.7921 0.4518 H 0 0 0 0 0 0 -3.4157 -1.8746 -0.4134 H 0 0 0 0 0 0 -4.4438 -4.1012 -0.7506 H 0 0 0 0 0 0 0.1471 -1.2966 -0.0084 H 0 0 0 0 0 0 -2.8205 -1.6069 1.9282 H 0 0 0 0 0 0 0.0724 0.9753 0.4497 H 0 0 0 0 0 0 -2.5979 5.9181 3.5343 H 0 0 0 0 0 0 -1.8535 5.2670 4.9810 H 0 0 0 0 0 0 -0.8738 7.4830 4.1508 H 0 0 0 0 0 0 0.2843 6.2168 4.4581 H 0 0 0 0 0 0 -0.8290 6.9066 1.7094 H 0 0 0 0 0 0 0.7577 7.3631 2.2816 H 0 0 0 0 0 0 0.7268 5.2824 0.8082 H 0 0 0 0 0 0 1.4943 5.0473 2.3626 H 0 0 0 0 0 0 -2.3759 -0.7002 1.8747 N 0 3 0 0 0 0 -2.7022 0.0588 2.4844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 49 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 20 1 0 0 0 19 23 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 24 2 0 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 39 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04148820 > -59.1715 > 5.7077e-05 > 1 > ZINC04148820-1965 $$$$ ZINC04156041 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.1745 10.1959 4.8848 C 0 0 0 0 0 0 4.0985 9.8601 5.7425 O 0 0 0 0 0 0 3.6502 8.5913 5.7689 C 0 0 0 0 0 0 4.1285 7.6897 5.0780 O 0 0 0 0 0 0 2.5177 8.3904 6.7189 C 0 0 0 0 0 0 1.9900 9.4532 7.4919 C 0 0 0 0 0 0 0.9154 9.2293 8.3749 C 0 0 0 0 0 0 0.3582 7.9429 8.4977 C 0 0 0 0 0 0 0.8773 6.8742 7.7397 C 0 0 0 0 0 0 1.9501 7.1025 6.8526 C 0 0 0 0 0 0 0.2771 5.4872 7.8635 C 0 0 0 0 0 0 -0.9699 5.2549 6.5648 S 0 0 0 0 0 0 -1.4089 3.5754 6.8843 C 0 0 0 0 0 0 -0.9854 2.8839 7.9356 N 0 0 0 0 0 0 -1.5489 1.6223 7.7882 C 0 0 0 0 0 0 -2.3021 1.5859 6.6388 C 0 0 0 0 0 0 -2.2093 2.8573 6.0694 N 0 0 0 0 0 0 -2.8516 3.3040 4.8377 C 0 0 0 0 0 0 -2.2575 2.6255 3.6130 C 0 0 0 0 0 0 -3.0825 1.8712 2.7493 C 0 0 0 0 0 0 -2.5285 1.2365 1.6196 C 0 0 0 0 0 0 -1.1513 1.3574 1.3562 C 0 0 0 0 0 0 -0.3221 2.1148 2.2054 C 0 0 0 0 0 0 -0.8778 2.7507 3.3337 C 0 0 0 0 0 0 -0.4704 0.5487 -0.0883 S 0 0 0 0 0 0 -0.9224 -0.8478 -0.1245 O 0 0 0 0 0 0 0.9511 0.8981 -0.2043 O 0 0 0 0 0 0 -1.2557 1.3472 -1.3654 N 0 0 0 0 0 0 -3.0767 0.4555 6.0380 C 0 0 0 0 0 0 -3.3523 -0.5646 6.9726 O 0 0 0 0 0 0 6.0662 9.6202 5.1367 H 0 0 0 0 0 0 4.9166 9.9998 3.8432 H 0 0 0 0 0 0 5.4127 11.2547 4.9839 H 0 0 0 0 0 0 2.3994 10.4501 7.4145 H 0 0 0 0 0 0 0.5162 10.0470 8.9574 H 0 0 0 0 0 0 -0.4700 7.7788 9.1720 H 0 0 0 0 0 0 2.3371 6.2806 6.2660 H 0 0 0 0 0 0 -0.1798 5.3561 8.8452 H 0 0 0 0 0 0 1.0597 4.7336 7.7656 H 0 0 0 0 0 0 -1.3681 0.8371 8.5086 H 0 0 0 0 0 0 -2.7588 4.3835 4.7248 H 0 0 0 0 0 0 -3.9200 3.1016 4.9138 H 0 0 0 0 0 0 -4.1405 1.7737 2.9465 H 0 0 0 0 0 0 -3.1447 0.6541 0.9495 H 0 0 0 0 0 0 0.7334 2.2020 1.9904 H 0 0 0 0 0 0 -0.2393 3.3304 3.9864 H 0 0 0 0 0 0 -0.8468 2.2734 -1.4662 H 0 0 0 0 0 0 -1.1120 0.8011 -2.2118 H 0 0 0 0 0 0 -4.0242 0.8129 5.6344 H 0 0 0 0 0 0 -2.5149 0.0278 5.2064 H 0 0 0 0 0 0 -3.7958 -1.2734 6.5306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04156041 > -17.8009 > 9.86316e-05 > 1 > ZINC04156041-1966 $$$$ ZINC04156041 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.4778 3.3932 3.0447 C 0 0 0 0 0 0 2.9360 4.4366 3.8351 O 0 0 0 0 0 0 2.1659 4.1428 4.8900 C 0 0 0 0 0 0 1.8870 2.9945 5.2503 O 0 0 0 0 0 0 1.6256 5.3529 5.5716 C 0 0 0 0 0 0 1.7916 6.6545 5.0425 C 0 0 0 0 0 0 1.1846 7.7589 5.6712 C 0 0 0 0 0 0 0.4024 7.5750 6.8273 C 0 0 0 0 0 0 0.2479 6.2869 7.3800 C 0 0 0 0 0 0 0.8833 5.1896 6.7607 C 0 0 0 0 0 0 -0.6042 6.0848 8.6204 C 0 0 0 0 0 0 -2.1643 5.2508 8.1822 S 0 0 0 0 0 0 -1.7576 3.5730 7.8066 C 0 0 0 0 0 0 -0.8648 1.5636 7.9945 C 0 0 0 0 0 0 -1.5522 1.5991 6.8056 C 0 0 0 0 0 0 -2.1122 2.8605 6.7214 N 0 0 0 0 0 0 -2.9600 3.4049 5.6408 C 0 0 0 0 0 0 -2.1294 3.9970 4.5147 C 0 0 0 0 0 0 -1.6359 3.1724 3.4783 C 0 0 0 0 0 0 -0.8220 3.7175 2.4660 C 0 0 0 0 0 0 -0.5189 5.0909 2.4781 C 0 0 0 0 0 0 -1.0479 5.9301 3.4762 C 0 0 0 0 0 0 -1.8484 5.3815 4.4976 C 0 0 0 0 0 0 0.5876 5.7507 1.2366 S 0 0 0 0 0 0 1.5394 4.7068 0.8351 O 0 0 0 0 0 0 1.0434 7.0742 1.6795 O 0 0 0 0 0 0 -0.4462 6.0156 -0.0830 N 0 0 0 0 0 0 -1.6965 0.5171 5.7835 C 0 0 0 0 0 0 -1.5173 -0.7554 6.3633 O 0 0 0 0 0 0 4.1331 2.7541 3.6377 H 0 0 0 0 0 0 2.6849 2.7798 2.6149 H 0 0 0 0 0 0 4.0603 3.8146 2.2254 H 0 0 0 0 0 0 2.3593 6.8191 4.1358 H 0 0 0 0 0 0 1.3079 8.7478 5.2513 H 0 0 0 0 0 0 -0.0707 8.4324 7.2858 H 0 0 0 0 0 0 0.7968 4.2016 7.1802 H 0 0 0 0 0 0 -0.8363 7.0500 9.0736 H 0 0 0 0 0 0 -0.0541 5.5103 9.3657 H 0 0 0 0 0 0 -0.2965 0.7536 8.4359 H 0 0 0 0 0 0 -3.6327 4.1583 6.0535 H 0 0 0 0 0 0 -3.6024 2.6117 5.2595 H 0 0 0 0 0 0 -1.8671 2.1189 3.4444 H 0 0 0 0 0 0 -0.4162 3.0945 1.6809 H 0 0 0 0 0 0 -0.8051 6.9834 3.4749 H 0 0 0 0 0 0 -2.2244 6.0356 5.2721 H 0 0 0 0 0 0 -0.9812 6.8654 0.0811 H 0 0 0 0 0 0 0.1243 6.1151 -0.9207 H 0 0 0 0 0 0 -2.6809 0.5529 5.3168 H 0 0 0 0 0 0 -0.9470 0.6587 5.0034 H 0 0 0 0 0 0 -1.5862 -1.4234 5.6918 H 0 0 0 0 0 0 -1.0198 2.7843 8.5891 N 0 3 0 0 0 0 -0.6395 3.0511 9.4891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 51 2 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04156041 > -4.35833 > 7.21384e-05 > 1 > ZINC04156041-1967 $$$$ ZINC04157660 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.8015 1.0257 0.3317 C 0 0 0 0 0 0 1.6836 1.8637 -0.6279 C 0 0 1 0 0 0 1.8048 1.2185 -1.4957 H 0 0 0 0 0 0 1.0363 3.1272 -1.2047 C 0 0 0 0 0 0 -0.1240 3.5184 -0.5336 N 0 0 0 0 0 0 -0.4781 2.9626 0.2246 H 0 0 0 0 0 0 -0.8096 4.6251 -0.8474 C 0 0 0 0 0 0 -1.8106 4.9691 -0.2232 O 0 0 0 0 0 0 -0.2629 5.4121 -2.0035 C 0 0 0 0 0 0 -0.8918 6.5906 -2.4566 C 0 0 0 0 0 0 -0.3499 7.3002 -3.5459 C 0 0 0 0 0 0 0.8178 6.8324 -4.1797 C 0 0 0 0 0 0 1.4471 5.6557 -3.7277 C 0 0 0 0 0 0 0.9134 4.9372 -2.6386 C 0 0 0 0 0 0 1.5612 3.7679 -2.2041 N 0 0 0 0 0 0 2.9964 2.1924 -0.0194 N 0 0 0 0 0 0 2.9591 2.9637 1.2409 C 0 0 0 0 0 0 3.4509 2.1400 2.4471 C 0 0 0 0 0 0 3.5126 2.9775 3.7327 C 0 0 0 0 0 0 4.1132 2.2013 4.9146 C 0 0 0 0 0 0 4.2694 3.0730 6.1702 C 0 0 0 0 0 0 4.9244 2.3132 7.3352 C 0 0 0 0 0 0 4.2059 3.5211 8.8339 H 0 0 0 0 0 0 5.5359 2.6521 9.2636 H 0 0 0 0 0 0 4.1914 2.0294 -0.6521 C 0 0 0 0 0 0 5.2293 2.5577 -0.2523 O 0 0 0 0 0 0 4.2658 1.1317 -1.8529 C 0 0 0 0 0 0 4.7233 1.6468 -3.0840 C 0 0 0 0 0 0 4.8079 0.8135 -4.2163 C 0 0 0 0 0 0 4.4503 -0.5466 -4.1213 C 0 0 0 0 0 0 4.5301 -1.3843 -5.2527 C 0 0 0 0 0 0 4.1770 -2.7440 -5.1510 C 0 0 0 0 0 0 3.7448 -3.2708 -3.9184 C 0 0 0 0 0 0 3.6635 -2.4387 -2.7846 C 0 0 0 0 0 0 4.0134 -1.0759 -2.8816 C 0 0 0 0 0 0 3.9313 -0.2379 -1.7511 C 0 0 0 0 0 0 -0.1246 0.7176 -0.1567 H 0 0 0 0 0 0 1.3204 0.1126 0.6250 H 0 0 0 0 0 0 0.5353 1.5540 1.2470 H 0 0 0 0 0 0 -1.7895 6.9474 -1.9711 H 0 0 0 0 0 0 -0.8312 8.2021 -3.8967 H 0 0 0 0 0 0 1.2317 7.3762 -5.0165 H 0 0 0 0 0 0 2.3417 5.3049 -4.2221 H 0 0 0 0 0 0 3.5712 3.8620 1.1308 H 0 0 0 0 0 0 1.9585 3.3412 1.4478 H 0 0 0 0 0 0 2.8025 1.2757 2.5960 H 0 0 0 0 0 0 4.4457 1.7443 2.2356 H 0 0 0 0 0 0 4.1150 3.8676 3.5421 H 0 0 0 0 0 0 2.5122 3.3317 3.9864 H 0 0 0 0 0 0 3.4866 1.3351 5.1341 H 0 0 0 0 0 0 5.0883 1.8081 4.6205 H 0 0 0 0 0 0 4.8692 3.9488 5.9146 H 0 0 0 0 0 0 3.2872 3.4458 6.4666 H 0 0 0 0 0 0 4.3149 1.4503 7.6108 H 0 0 0 0 0 0 5.8988 1.9267 7.0299 H 0 0 0 0 0 0 5.0039 2.6882 -3.1619 H 0 0 0 0 0 0 5.1507 1.2230 -5.1557 H 0 0 0 0 0 0 4.8629 -0.9896 -6.2018 H 0 0 0 0 0 0 4.2397 -3.3834 -6.0199 H 0 0 0 0 0 0 3.4764 -4.3148 -3.8436 H 0 0 0 0 0 0 3.3319 -2.8540 -1.8445 H 0 0 0 0 0 0 3.6083 -0.6433 -0.8035 H 0 0 0 0 0 0 5.1023 3.1785 8.5173 N 0 3 0 0 0 0 5.6945 3.9633 8.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 22 63 1 0 0 0 23 63 1 0 0 0 24 63 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04157660 > 2_S_16_4_1_3 > 18.8403 > 5.41564e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04157660-1968 $$$$ ZINC04157660 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.7874 1.4105 1.0681 C 0 0 0 0 0 0 1.7587 1.9260 -0.0189 C 0 0 1 0 0 0 1.8297 1.0662 -0.6789 H 0 0 0 0 0 0 1.1717 3.0766 -0.8339 C 0 0 0 0 0 0 0.6116 4.0894 -0.2427 N 0 0 0 0 0 0 1.8056 2.1428 -2.6114 H 0 0 0 0 0 0 0.1117 5.1229 -1.0465 C 0 0 0 0 0 0 -0.4408 6.1182 -0.5799 O 0 0 0 0 0 0 0.2699 5.0081 -2.5526 C 0 0 0 0 0 0 -0.1887 6.0128 -3.4321 C 0 0 0 0 0 0 -0.0153 5.8637 -4.8232 C 0 0 0 0 0 0 0.6155 4.7140 -5.3405 C 0 0 0 0 0 0 1.0761 3.7063 -4.4708 C 0 0 0 0 0 0 0.9001 3.8581 -3.0810 C 0 0 0 0 0 0 1.3216 2.9338 -2.2059 N 0 0 0 0 0 0 3.1107 2.2739 0.4915 N 0 0 0 0 0 0 3.1694 3.0274 1.7612 C 0 0 0 0 0 0 3.6007 2.1520 2.9531 C 0 0 0 0 0 0 3.7148 2.9666 4.2490 C 0 0 0 0 0 0 4.2051 2.1254 5.4363 C 0 0 0 0 0 0 4.3674 2.9616 6.7144 C 0 0 0 0 0 0 4.8879 2.1313 7.8980 C 0 0 0 0 0 0 4.2642 2.1217 -0.2195 C 0 0 0 0 0 0 5.3639 2.4715 0.2094 O 0 0 0 0 0 0 4.1969 1.5582 -1.6110 C 0 0 0 0 0 0 4.4829 2.3965 -2.7099 C 0 0 0 0 0 0 4.3949 1.9028 -4.0254 C 0 0 0 0 0 0 4.0367 0.5590 -4.2515 C 0 0 0 0 0 0 3.9333 0.0624 -5.5670 C 0 0 0 0 0 0 3.5806 -1.2832 -5.7872 C 0 0 0 0 0 0 3.3339 -2.1364 -4.6943 C 0 0 0 0 0 0 3.4376 -1.6461 -3.3779 C 0 0 0 0 0 0 3.7861 -0.2986 -3.1515 C 0 0 0 0 0 0 3.8828 0.1994 -1.8363 C 0 0 0 0 0 0 -0.1408 1.0628 0.6123 H 0 0 0 0 0 0 1.2121 0.5660 1.6098 H 0 0 0 0 0 0 0.5061 2.1734 1.7935 H 0 0 0 0 0 0 -0.6733 6.8982 -3.0454 H 0 0 0 0 0 0 -0.3679 6.6337 -5.4948 H 0 0 0 0 0 0 0.7442 4.6059 -6.4079 H 0 0 0 0 0 0 1.5571 2.8293 -4.8800 H 0 0 0 0 0 0 3.8622 3.8653 1.6554 H 0 0 0 0 0 0 2.2174 3.5114 1.9744 H 0 0 0 0 0 0 2.8913 1.3364 3.0930 H 0 0 0 0 0 0 4.5638 1.6885 2.7332 H 0 0 0 0 0 0 4.4016 3.7985 4.0831 H 0 0 0 0 0 0 2.7453 3.4102 4.4819 H 0 0 0 0 0 0 3.5044 1.3069 5.6110 H 0 0 0 0 0 0 5.1589 1.6634 5.1747 H 0 0 0 0 0 0 5.0520 3.7866 6.5078 H 0 0 0 0 0 0 3.4052 3.4126 6.9647 H 0 0 0 0 0 0 4.1972 1.3144 8.1162 H 0 0 0 0 0 0 5.8465 1.6750 7.6432 H 0 0 0 0 0 0 4.1696 3.3642 9.3743 H 0 0 0 0 0 0 5.3997 2.3879 9.8676 H 0 0 0 0 0 0 4.7564 3.4297 -2.5429 H 0 0 0 0 0 0 4.6054 2.5602 -4.8573 H 0 0 0 0 0 0 4.1274 0.7068 -6.4124 H 0 0 0 0 0 0 3.5042 -1.6627 -6.7963 H 0 0 0 0 0 0 3.0678 -3.1696 -4.8669 H 0 0 0 0 0 0 3.2488 -2.3112 -2.5478 H 0 0 0 0 0 0 3.7011 -0.4561 -0.9962 H 0 0 0 0 0 0 5.0562 2.9591 9.1076 N 0 3 0 0 0 0 5.7194 3.7000 8.9272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 63 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 54 63 1 0 0 0 55 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04157660 > 2_S_16_4_1_3 > 24.2071 > 5.62624e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04157660-1969 $$$$ ZINC04157660 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.3493 2.7150 1.2543 C 0 0 0 0 0 0 1.4602 2.4358 0.2187 C 0 0 1 0 0 0 1.5155 1.3483 0.1648 H 0 0 0 0 0 0 0.9962 2.9156 -1.1544 C 0 0 0 0 0 0 0.4692 1.9990 -1.9579 N 0 0 0 0 0 0 -0.2374 0.6088 -3.6361 H 0 0 0 0 0 0 0.1109 2.4044 -3.1809 C 0 0 0 0 0 0 -0.3763 1.4569 -4.0254 O 0 0 0 0 0 0 0.2340 3.7451 -3.5821 C 0 0 0 0 0 0 -0.1437 4.1934 -4.8659 C 0 0 0 0 0 0 0.0074 5.5526 -5.2017 C 0 0 0 0 0 0 0.5333 6.4543 -4.2571 C 0 0 0 0 0 0 0.9084 5.9940 -2.9793 C 0 0 0 0 0 0 0.7647 4.6390 -2.6273 C 0 0 0 0 0 0 1.1378 4.2107 -1.4097 N 0 0 0 0 0 0 2.8471 2.8607 0.5825 N 0 0 0 0 0 0 3.0785 3.4396 1.9254 C 0 0 0 0 0 0 3.5744 2.3734 2.9191 C 0 0 0 0 0 0 3.9139 2.9712 4.2920 C 0 0 0 0 0 0 4.5021 1.9325 5.2586 C 0 0 0 0 0 0 4.9191 2.5519 6.6012 C 0 0 0 0 0 0 5.5514 1.5225 7.5516 C 0 0 0 0 0 0 3.8917 2.8632 -0.2988 C 0 0 0 0 0 0 4.9589 3.4351 -0.0693 O 0 0 0 0 0 0 3.7959 2.0623 -1.5676 C 0 0 0 0 0 0 3.9957 2.7028 -2.8096 C 0 0 0 0 0 0 3.8653 1.9827 -4.0125 C 0 0 0 0 0 0 3.5539 0.6088 -3.9818 C 0 0 0 0 0 0 3.4022 -0.1131 -5.1832 C 0 0 0 0 0 0 3.0940 -1.4870 -5.1473 C 0 0 0 0 0 0 2.9391 -2.1435 -3.9110 C 0 0 0 0 0 0 3.0899 -1.4271 -2.7076 C 0 0 0 0 0 0 3.3946 -0.0505 -2.7377 C 0 0 0 0 0 0 3.5318 0.6742 -1.5362 C 0 0 0 0 0 0 -0.5863 2.2588 0.9286 H 0 0 0 0 0 0 0.5803 2.3015 2.2348 H 0 0 0 0 0 0 0.1599 3.7845 1.3531 H 0 0 0 0 0 0 -0.5477 3.4959 -5.5863 H 0 0 0 0 0 0 -0.2814 5.9030 -6.1843 H 0 0 0 0 0 0 0.6497 7.4976 -4.5136 H 0 0 0 0 0 0 1.3150 6.6783 -2.2519 H 0 0 0 0 0 0 3.8112 4.2476 1.8740 H 0 0 0 0 0 0 2.2037 3.9511 2.3191 H 0 0 0 0 0 0 2.8226 1.5910 3.0295 H 0 0 0 0 0 0 4.4635 1.8910 2.5090 H 0 0 0 0 0 0 4.6288 3.7845 4.1543 H 0 0 0 0 0 0 3.0177 3.4195 4.7242 H 0 0 0 0 0 0 3.7716 1.1383 5.4228 H 0 0 0 0 0 0 5.3676 1.4614 4.7888 H 0 0 0 0 0 0 5.6248 3.3622 6.4077 H 0 0 0 0 0 0 4.0434 3.0080 7.0670 H 0 0 0 0 0 0 4.8408 0.7215 7.7643 H 0 0 0 0 0 0 6.4184 1.0578 7.0777 H 0 0 0 0 0 0 5.1784 2.5523 9.2893 H 0 0 0 0 0 0 6.3878 1.4440 9.4228 H 0 0 0 0 0 0 4.2218 3.7598 -2.8390 H 0 0 0 0 0 0 3.9968 2.4924 -4.9560 H 0 0 0 0 0 0 3.5213 0.3825 -6.1358 H 0 0 0 0 0 0 2.9791 -2.0373 -6.0702 H 0 0 0 0 0 0 2.7054 -3.1982 -3.8870 H 0 0 0 0 0 0 2.9673 -1.9397 -1.7650 H 0 0 0 0 0 0 3.4134 0.1685 -0.5897 H 0 0 0 0 0 0 5.9753 2.1438 8.8211 N 0 3 0 0 0 0 6.6599 2.8648 8.6393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 63 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 54 63 1 0 0 0 55 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04157660 > 2_S_16_4_1_3 > -85.7254 > 0.00010042 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04157660-1970 $$$$ ZINC04176099 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.2070 0.9661 -1.1948 C 0 0 0 0 0 0 -0.1817 0.8489 -0.0659 C 0 0 0 0 0 0 -0.8207 1.1976 1.1521 O 0 0 0 0 0 0 -0.0916 1.1509 2.3236 C 0 0 0 0 0 0 1.2775 0.7963 2.3774 C 0 0 0 0 0 0 1.9561 0.7693 3.6065 C 0 0 0 0 0 0 1.2771 1.0969 4.7926 C 0 0 0 0 0 0 -0.0922 1.4595 4.7789 C 0 0 0 0 0 0 -0.7693 1.4798 3.5214 C 0 0 0 0 0 0 -2.0956 1.8057 3.4282 O 0 0 0 0 0 0 -0.7512 1.7973 6.0746 C 0 0 0 0 0 0 -1.8456 2.5699 6.0255 N 0 0 0 0 0 0 -2.5036 2.9315 7.1605 C 0 0 0 0 0 0 -2.0131 2.4657 8.4056 C 0 0 0 0 0 0 -0.8514 1.6591 8.3146 C 0 0 0 0 0 0 -0.1911 1.3026 7.1815 N 0 0 0 0 0 0 -0.5470 1.3298 9.6278 N 0 0 0 0 0 0 -1.5001 1.9145 10.3879 C 0 0 0 0 0 0 -2.4076 2.6231 9.7318 N 0 0 0 0 0 0 -1.5062 1.7573 11.7321 O 0 0 0 0 0 0 0.4970 0.5380 10.1684 C 0 0 0 0 0 0 0.6944 -0.7739 9.6844 C 0 0 0 0 0 0 1.7394 -1.5689 10.1942 C 0 0 0 0 0 0 2.5968 -1.0548 11.1863 C 0 0 0 0 0 0 2.4121 0.2561 11.6655 C 0 0 0 0 0 0 1.3685 1.0525 11.1558 C 0 0 0 0 0 0 3.4680 0.8879 12.8742 Cl 0 0 0 0 0 0 -3.7141 3.8143 7.0133 C 0 0 0 0 0 0 -4.5392 4.0050 7.8984 O 0 0 0 0 0 0 -3.8195 4.3978 5.8240 N 0 0 0 0 0 0 -2.0520 0.2992 -1.0226 H 0 0 0 0 0 0 -1.5934 1.9831 -1.2646 H 0 0 0 0 0 0 -0.7634 0.7071 -2.1560 H 0 0 0 0 0 0 0.1966 -0.1735 -0.0192 H 0 0 0 0 0 0 0.6571 1.5185 -0.2617 H 0 0 0 0 0 0 1.8312 0.5394 1.4880 H 0 0 0 0 0 0 3.0012 0.4969 3.6408 H 0 0 0 0 0 0 1.8242 1.0718 5.7240 H 0 0 0 0 0 0 -2.4006 2.0609 4.2935 H 0 0 0 0 0 0 -2.2754 2.2120 12.0411 H 0 0 0 0 0 0 0.0477 -1.1748 8.9164 H 0 0 0 0 0 0 1.8847 -2.5725 9.8218 H 0 0 0 0 0 0 3.3991 -1.6625 11.5787 H 0 0 0 0 0 0 1.2394 2.0569 11.5314 H 0 0 0 0 0 0 -3.0929 4.1806 5.1567 H 0 0 0 0 0 0 -4.5958 5.0039 5.6255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC04176099 > -43.9476 > 8.64273e-05 > 1 > ZINC04176099-1971 $$$$ ZINC04176124 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 6.9458 -1.1389 -12.4362 C 0 0 0 0 0 0 5.9435 -0.2021 -12.1179 C 0 0 0 0 0 0 5.3038 -0.2530 -10.8636 C 0 0 0 0 0 0 5.6587 -1.2442 -9.9240 C 0 0 0 0 0 0 6.6698 -2.1754 -10.2447 C 0 0 0 0 0 0 7.3096 -2.1249 -11.4988 C 0 0 0 0 0 0 4.9790 -1.2790 -8.5666 C 0 0 0 0 0 0 4.9708 -2.5847 -8.0020 O 0 0 0 0 0 0 4.3894 -2.7599 -6.7658 C 0 0 0 0 0 0 4.3842 -4.0671 -6.2445 C 0 0 0 0 0 0 3.8120 -4.3424 -4.9871 C 0 0 0 0 0 0 3.2268 -3.3114 -4.2130 C 0 0 0 0 0 0 3.2357 -1.9973 -4.7414 C 0 0 0 0 0 0 3.8074 -1.7215 -5.9995 C 0 0 0 0 0 0 2.6219 -3.5973 -2.8856 C 0 0 0 0 0 0 2.5422 -4.8803 -2.5175 N 0 0 0 0 0 0 2.0050 -5.2335 -1.3180 C 0 0 0 0 0 0 1.5281 -4.2105 -0.4609 C 0 0 0 0 0 0 1.6719 -2.8982 -0.9774 C 0 0 0 0 0 0 2.2108 -2.5460 -2.1743 N 0 0 0 0 0 0 1.1438 -2.0733 0.0057 N 0 0 0 0 0 0 0.7509 -2.8925 1.0069 C 0 0 0 0 0 0 0.9395 -4.1881 0.8010 N 0 0 0 0 0 0 0.2145 -2.3926 2.1446 O 0 0 0 0 0 0 1.0188 -0.6634 0.0638 C 0 0 0 0 0 0 -0.2339 -0.0510 0.2956 C 0 0 0 0 0 0 -0.3415 1.3530 0.3284 C 0 0 0 0 0 0 0.7987 2.1531 0.1212 C 0 0 0 0 0 0 2.0469 1.5481 -0.1218 C 0 0 0 0 0 0 2.1564 0.1443 -0.1534 C 0 0 0 0 0 0 1.9552 -6.7011 -0.9852 C 0 0 0 0 0 0 1.5316 -7.1624 0.0681 O 0 0 0 0 0 0 2.4189 -7.4814 -1.9540 N 0 0 0 0 0 0 7.4366 -1.1004 -13.3980 H 0 0 0 0 0 0 5.6660 0.5562 -12.8357 H 0 0 0 0 0 0 4.5380 0.4707 -10.6251 H 0 0 0 0 0 0 6.9550 -2.9323 -9.5281 H 0 0 0 0 0 0 8.0800 -2.8428 -11.7402 H 0 0 0 0 0 0 3.9543 -0.9206 -8.6784 H 0 0 0 0 0 0 5.5102 -0.5889 -7.9095 H 0 0 0 0 0 0 4.8257 -4.8683 -6.8188 H 0 0 0 0 0 0 3.8305 -5.3573 -4.6214 H 0 0 0 0 0 0 2.7980 -1.1835 -4.1818 H 0 0 0 0 0 0 3.7846 -0.7017 -6.3511 H 0 0 0 0 0 0 0.0613 -3.1383 2.7044 H 0 0 0 0 0 0 -1.1158 -0.6547 0.4540 H 0 0 0 0 0 0 -1.3003 1.8152 0.5121 H 0 0 0 0 0 0 0.7152 3.2302 0.1457 H 0 0 0 0 0 0 2.9214 2.1602 -0.2871 H 0 0 0 0 0 0 3.1170 -0.3097 -0.3504 H 0 0 0 0 0 0 2.7394 -6.9747 -2.7693 H 0 0 0 0 0 0 2.4380 -8.4800 -1.8540 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04176124 > -52.452 > 0.000114498 > 1 > ZINC04176124-1972 $$$$ ZINC04179384 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.6481 -2.6343 -0.4576 C 0 0 0 0 0 0 -9.2953 -3.0219 -0.4215 C 0 0 0 0 0 0 -8.2809 -2.0449 -0.3995 C 0 0 0 0 0 0 -8.6086 -0.6719 -0.4062 C 0 0 0 0 0 0 -9.9690 -0.2908 -0.4529 C 0 0 0 0 0 0 -10.9836 -1.2673 -0.4747 C 0 0 0 0 0 0 -7.6076 0.2315 -0.4041 N 0 0 0 0 0 0 -7.4011 1.4644 0.1742 C 0 0 0 0 0 0 -6.1802 1.9245 0.0065 N 0 0 0 0 0 0 -6.0188 3.1092 0.5797 C 0 0 0 0 0 0 -6.8956 3.8201 1.2564 N 0 0 0 0 0 0 -8.0686 3.2077 1.3327 C 0 0 0 0 0 0 -8.4021 2.0342 0.8210 N 0 0 0 0 0 0 -9.0666 3.8784 2.0310 N 0 0 0 0 0 0 -10.4296 3.3932 2.2135 C 0 0 0 0 0 0 -11.2263 4.5553 2.8095 C 0 0 0 0 0 0 -10.1677 5.3619 3.5523 C 0 0 0 0 0 0 -8.9116 5.1636 2.7013 C 0 0 0 0 0 0 -4.7780 3.7054 0.4763 N 0 0 0 0 0 0 -3.7275 3.1838 -0.1465 N 0 0 0 0 0 0 -2.6357 3.8616 -0.1556 C 0 0 0 0 0 0 -1.4036 3.3791 -0.8171 C 0 0 0 0 0 0 -0.2666 4.2166 -0.7586 C 0 0 0 0 0 0 0.9468 3.8339 -1.3614 C 0 0 0 0 0 0 1.0410 2.6037 -2.0337 C 0 0 0 0 0 0 -0.0818 1.7567 -2.1018 C 0 0 0 0 0 0 -1.3001 2.1332 -1.5007 C 0 0 0 0 0 0 -2.3509 1.2636 -1.6045 O 0 0 0 0 0 0 2.2220 2.2447 -2.6134 O 0 0 0 0 0 0 -11.4267 -3.3834 -0.4744 H 0 0 0 0 0 0 -9.0339 -4.0698 -0.4106 H 0 0 0 0 0 0 -7.2489 -2.3632 -0.3707 H 0 0 0 0 0 0 -10.2468 0.7529 -0.4741 H 0 0 0 0 0 0 -12.0196 -0.9640 -0.5065 H 0 0 0 0 0 0 -6.7402 -0.1185 -0.7755 H 0 0 0 0 0 0 -10.8596 3.0509 1.2710 H 0 0 0 0 0 0 -10.4060 2.5425 2.8959 H 0 0 0 0 0 0 -12.0438 4.2242 3.4507 H 0 0 0 0 0 0 -11.6515 5.1584 2.0060 H 0 0 0 0 0 0 -10.0101 4.9349 4.5437 H 0 0 0 0 0 0 -10.4353 6.4117 3.6764 H 0 0 0 0 0 0 -8.0061 5.1887 3.3092 H 0 0 0 0 0 0 -8.8263 5.9420 1.9421 H 0 0 0 0 0 0 -4.7354 4.6023 0.9350 H 0 0 0 0 0 0 -2.5931 4.8342 0.3381 H 0 0 0 0 0 0 -0.3138 5.1671 -0.2477 H 0 0 0 0 0 0 1.8076 4.4851 -1.3083 H 0 0 0 0 0 0 -0.0240 0.8084 -2.6152 H 0 0 0 0 0 0 -3.1258 1.6147 -1.1701 H 0 0 0 0 0 0 2.1939 1.4039 -3.0443 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04179384 > -171.833 > 6.79016e-05 > 1 > ZINC04179384-1973 $$$$ ZINC04231822 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.5788 10.4958 -6.4330 C 0 0 0 0 0 0 -8.2282 10.2295 -5.0905 C 0 0 0 0 0 0 -8.5810 8.9125 -4.7252 C 0 0 0 0 0 0 -9.1860 8.6643 -3.4768 C 0 0 0 0 0 0 -9.4365 9.7366 -2.5987 C 0 0 0 0 0 0 -9.0923 11.0533 -2.9586 C 0 0 0 0 0 0 -8.4874 11.2997 -4.2073 C 0 0 0 0 0 0 -10.1801 9.4311 -0.9973 S 0 0 0 0 0 0 -10.6048 8.0268 -0.8960 O 0 0 0 0 0 0 -11.0896 10.5363 -0.6649 O 0 0 0 0 0 0 -8.8629 9.6119 0.0998 N 0 0 0 0 0 0 -7.6326 9.0721 0.0512 C 0 0 0 0 0 0 -6.5555 9.7717 0.6328 C 0 0 0 0 0 0 -5.2538 9.2350 0.5934 C 0 0 0 0 0 0 -5.0117 7.9822 -0.0096 C 0 0 0 0 0 0 -6.0918 7.2838 -0.5971 C 0 0 0 0 0 0 -7.3928 7.8222 -0.5598 C 0 0 0 0 0 0 -3.6142 7.4332 -0.0525 C 0 0 0 0 0 0 -2.6422 8.1814 -0.1425 O 0 0 0 0 0 0 -3.5186 6.1022 0.0854 N 0 0 0 0 0 0 -2.3471 5.4226 0.0740 N 0 0 0 0 0 0 -2.3935 4.1495 0.2460 C 0 0 0 0 0 0 -1.1925 3.2852 0.2554 C 0 0 0 0 0 0 -1.4057 1.9038 0.4560 C 0 0 0 0 0 0 -0.3260 1.0041 0.4797 C 0 0 0 0 0 0 0.9861 1.4745 0.3025 C 0 0 0 0 0 0 1.2324 2.8540 0.0995 C 0 0 0 0 0 0 0.1411 3.7555 0.0769 C 0 0 0 0 0 0 0.4172 5.0819 -0.1209 O 0 0 0 0 0 0 2.4950 3.3821 -0.0809 O 0 0 0 0 0 0 3.6101 2.5052 -0.0576 C 0 0 0 0 0 0 -8.3405 10.6982 -7.1864 H 0 0 0 0 0 0 -6.9114 11.3565 -6.3796 H 0 0 0 0 0 0 -6.9916 9.6371 -6.7602 H 0 0 0 0 0 0 -8.3904 8.0893 -5.3990 H 0 0 0 0 0 0 -9.4598 7.6601 -3.1881 H 0 0 0 0 0 0 -9.2956 11.8633 -2.2734 H 0 0 0 0 0 0 -8.2244 12.3112 -4.4827 H 0 0 0 0 0 0 -8.9782 10.4107 0.7009 H 0 0 0 0 0 0 -6.7111 10.7311 1.1048 H 0 0 0 0 0 0 -4.4327 9.7870 1.0302 H 0 0 0 0 0 0 -5.9349 6.3366 -1.0917 H 0 0 0 0 0 0 -8.2020 7.2594 -1.0012 H 0 0 0 0 0 0 -4.3589 5.5626 0.2202 H 0 0 0 0 0 0 -3.3586 3.6621 0.3951 H 0 0 0 0 0 0 -2.4054 1.5179 0.5947 H 0 0 0 0 0 0 -0.5034 -0.0506 0.6342 H 0 0 0 0 0 0 1.7899 0.7552 0.3265 H 0 0 0 0 0 0 -0.3684 5.6171 -0.1118 H 0 0 0 0 0 0 4.5220 3.0821 -0.2116 H 0 0 0 0 0 0 3.6996 1.9989 0.9044 H 0 0 0 0 0 0 3.5512 1.7637 -0.8553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04231822 > 13.8273 > 8.07219e-05 > 1 > ZINC04231822-1974 $$$$ ZINC04231913 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9117 0.0538 -6.5140 C 0 0 0 0 0 0 -6.0118 -0.6424 -5.1723 C 0 0 0 0 0 0 -5.0615 -1.6221 -4.8121 C 0 0 0 0 0 0 -5.1552 -2.2713 -3.5647 C 0 0 0 0 0 0 -6.2012 -1.9375 -2.6826 C 0 0 0 0 0 0 -7.1554 -0.9652 -3.0373 C 0 0 0 0 0 0 -7.0603 -0.3170 -4.2850 C 0 0 0 0 0 0 -6.3165 -2.7366 -1.0830 S 0 0 0 0 0 0 -5.3243 -3.8176 -0.9845 O 0 0 0 0 0 0 -7.7307 -2.9569 -0.7506 O 0 0 0 0 0 0 -5.8008 -1.5138 0.0171 N 0 0 0 0 0 0 -4.7074 -0.7326 -0.0259 C 0 0 0 0 0 0 -4.7555 0.5438 0.5709 C 0 0 0 0 0 0 -3.6282 1.3877 0.5389 C 0 0 0 0 0 0 -2.4294 0.9616 -0.0720 C 0 0 0 0 0 0 -2.3840 -0.3165 -0.6752 C 0 0 0 0 0 0 -3.5123 -1.1589 -0.6451 C 0 0 0 0 0 0 -1.2425 1.8814 -0.1061 C 0 0 0 0 0 0 -1.3868 3.1009 -0.1780 O 0 0 0 0 0 0 -0.0492 1.2813 0.0187 N 0 0 0 0 0 0 1.1321 1.9436 0.0144 N 0 0 0 0 0 0 2.2063 1.2550 0.1690 C 0 0 0 0 0 0 3.5557 1.8595 0.1837 C 0 0 0 0 0 0 4.6512 0.9828 0.3514 C 0 0 0 0 0 0 5.9709 1.4703 0.3768 C 0 0 0 0 0 0 6.2159 2.8466 0.2347 C 0 0 0 0 0 0 5.1376 3.7337 0.0674 C 0 0 0 0 0 0 3.8135 3.2536 0.0409 C 0 0 0 0 0 0 2.8195 4.1753 -0.1243 O 0 0 0 0 0 0 7.2871 0.3758 0.5823 Cl 0 0 0 0 0 0 -6.4812 -0.4933 -7.2657 H 0 0 0 0 0 0 -6.3053 1.0692 -6.4568 H 0 0 0 0 0 0 -4.8748 0.1152 -6.8461 H 0 0 0 0 0 0 -4.2597 -1.8802 -5.4892 H 0 0 0 0 0 0 -4.4334 -3.0228 -3.2801 H 0 0 0 0 0 0 -7.9529 -0.7255 -2.3492 H 0 0 0 0 0 0 -7.7943 0.4284 -4.5566 H 0 0 0 0 0 0 -6.5451 -1.2108 0.6229 H 0 0 0 0 0 0 -5.6581 0.8953 1.0495 H 0 0 0 0 0 0 -3.6813 2.3702 0.9879 H 0 0 0 0 0 0 -1.4913 -0.6611 -1.1760 H 0 0 0 0 0 0 -3.4439 -2.1369 -1.0982 H 0 0 0 0 0 0 -0.0138 0.2810 0.1381 H 0 0 0 0 0 0 2.1404 0.1731 0.2972 H 0 0 0 0 0 0 4.4917 -0.0797 0.4630 H 0 0 0 0 0 0 7.2287 3.2219 0.2542 H 0 0 0 0 0 0 5.3254 4.7922 -0.0415 H 0 0 0 0 0 0 1.9535 3.7777 -0.1264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC04231913 > 1.20654 > 9.85017e-05 > 1 > ZINC04231913-1975 $$$$ ZINC04235411 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.6281 11.2619 -3.4023 C 0 0 0 0 0 0 -4.0978 10.0801 -4.1093 N 0 0 0 0 0 0 -4.8282 9.5997 -5.2471 C 0 0 0 0 0 0 -5.9850 10.2658 -5.7302 C 0 0 0 0 0 0 -6.6811 9.7773 -6.8510 C 0 0 0 0 0 0 -6.2307 8.6198 -7.5069 C 0 0 0 0 0 0 -5.0831 7.9553 -7.0400 C 0 0 0 0 0 0 -4.3788 8.4404 -5.9126 C 0 0 0 0 0 0 -3.1733 7.7806 -5.3930 C 0 0 0 0 0 0 -2.4727 8.2688 -4.3270 C 0 0 0 0 0 0 -2.9201 9.5282 -3.6825 C 0 0 0 0 0 0 -2.2634 10.0924 -2.8032 O 0 0 0 0 0 0 -1.2677 7.5043 -3.8423 C 0 0 0 0 0 0 -0.6789 6.7094 -4.5845 O 0 0 0 0 0 0 -0.8172 7.6267 -2.4358 C 0 0 0 0 0 0 0.3821 7.1652 -2.0329 C 0 0 0 0 0 0 0.8989 7.2459 -0.6063 C 0 0 0 0 0 0 1.3427 5.8859 -0.0333 C 0 0 1 0 0 0 2.2627 5.5972 -0.5448 H 0 0 0 0 0 0 1.6718 6.0197 1.4488 C 0 0 0 0 0 0 0.6882 5.7949 2.4374 C 0 0 0 0 0 0 1.0077 5.9303 3.8025 C 0 0 0 0 0 0 2.3116 6.2968 4.1876 C 0 0 0 0 0 0 3.2949 6.5284 3.2066 C 0 0 0 0 0 0 2.9748 6.3915 1.8416 C 0 0 0 0 0 0 0.3684 4.8455 -0.3467 N 0 0 0 0 0 0 0.4448 3.5155 -0.1283 C 0 0 0 0 0 0 1.5789 2.9154 0.4632 C 0 0 0 0 0 0 1.6192 1.5235 0.6722 C 0 0 0 0 0 0 0.5314 0.7168 0.2887 C 0 0 0 0 0 0 -0.6017 1.3033 -0.3069 C 0 0 0 0 0 0 -0.6419 2.6989 -0.5128 C 0 0 0 0 0 0 -1.6366 0.5323 -0.6750 N 0 0 0 0 0 0 -2.8488 6.6517 -6.0550 O 0 0 0 0 0 0 -4.1222 11.5094 -2.4682 H 0 0 0 0 0 0 -4.5611 12.1421 -4.0423 H 0 0 0 0 0 0 -5.6725 11.1058 -3.1320 H 0 0 0 0 0 0 -6.3633 11.1631 -5.2650 H 0 0 0 0 0 0 -7.5602 10.2932 -7.2097 H 0 0 0 0 0 0 -6.7613 8.2418 -8.3690 H 0 0 0 0 0 0 -4.7492 7.0688 -7.5595 H 0 0 0 0 0 0 -1.4743 8.0868 -1.7138 H 0 0 0 0 0 0 1.0519 6.6996 -2.7438 H 0 0 0 0 0 0 0.1176 7.6707 0.0261 H 0 0 0 0 0 0 1.7325 7.9485 -0.5723 H 0 0 0 0 0 0 -0.3125 5.5102 2.1467 H 0 0 0 0 0 0 0.2516 5.7509 4.5527 H 0 0 0 0 0 0 2.5566 6.4003 5.2346 H 0 0 0 0 0 0 4.2950 6.8114 3.5012 H 0 0 0 0 0 0 3.7336 6.5724 1.0943 H 0 0 0 0 0 0 -0.4440 5.1762 -0.8440 H 0 0 0 0 0 0 2.4262 3.5102 0.7692 H 0 0 0 0 0 0 2.4878 1.0751 1.1301 H 0 0 0 0 0 0 0.5776 -0.3492 0.4573 H 0 0 0 0 0 0 -1.5131 3.1455 -0.9673 H 0 0 0 0 0 0 -1.5814 -0.4746 -0.6252 H 0 0 0 0 0 0 -2.4122 0.9098 -1.1996 H 0 0 0 0 0 0 -2.0110 6.3516 -5.7091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC04235411 > 18_S_26_20_17_19 > 44.7977 > 7.94746e-05 > 1 > 18_S_26_20_17_19 > 18_S_26_20_17_19 > ZINC04235411-1976 $$$$ ZINC04251762 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.3099 -0.0035 1.3787 C 0 0 0 0 0 0 1.7597 0.0088 -0.0527 C 0 0 0 0 0 0 1.4464 -1.4066 -0.5596 C 0 0 0 0 0 0 0.5703 0.7873 -0.0527 O 0 0 0 0 0 0 0.2437 1.5573 -1.1163 C 0 0 0 0 0 0 0.9231 1.6299 -2.1417 O 0 0 0 0 0 0 -1.0312 2.3074 -0.9190 C 0 0 0 0 0 0 -1.7846 2.2050 0.2743 C 0 0 0 0 0 0 -2.9845 2.9267 0.4277 C 0 0 0 0 0 0 -3.4613 3.7595 -0.6060 C 0 0 0 0 0 0 -2.7062 3.8708 -1.7974 C 0 0 0 0 0 0 -1.5061 3.1489 -1.9495 C 0 0 0 0 0 0 -4.6731 4.4618 -0.3644 N 0 0 0 0 0 0 -5.4795 5.1247 -1.2118 C 0 0 0 0 0 0 -5.2860 5.2332 -2.4202 O 0 0 0 0 0 0 -6.7228 5.7718 -0.6013 C 0 0 0 0 0 0 -6.9946 5.4072 1.1688 S 0 0 0 0 0 0 -8.4780 6.3326 1.3969 C 0 0 0 0 0 0 -9.0884 7.0559 0.4660 N 0 0 0 0 0 0 -10.2198 7.6198 1.0744 C 0 0 0 0 0 0 -10.2540 7.2043 2.3908 C 0 0 0 0 0 0 -9.1465 6.3975 2.5569 N 0 0 0 0 0 0 -8.6992 5.7115 3.6960 N 0 0 0 0 0 0 -11.1413 8.4932 0.3303 C 0 0 0 0 0 0 -12.2665 9.0538 0.9724 C 0 0 0 0 0 0 -13.1541 9.8912 0.2662 C 0 0 0 0 0 0 -12.9222 10.1754 -1.0934 C 0 0 0 0 0 0 -11.8028 9.6214 -1.7437 C 0 0 0 0 0 0 -10.9183 8.7848 -1.0333 C 0 0 0 0 0 0 1.5943 -0.4404 2.0757 H 0 0 0 0 0 0 3.2327 -0.5809 1.4393 H 0 0 0 0 0 0 2.5312 1.0085 1.7188 H 0 0 0 0 0 0 2.5138 0.4626 -0.6982 H 0 0 0 0 0 0 2.3397 -2.0314 -0.5540 H 0 0 0 0 0 0 0.6923 -1.8930 0.0597 H 0 0 0 0 0 0 1.0715 -1.3811 -1.5833 H 0 0 0 0 0 0 -1.4517 1.5731 1.0849 H 0 0 0 0 0 0 -3.5386 2.8287 1.3499 H 0 0 0 0 0 0 -3.0206 4.5080 -2.6100 H 0 0 0 0 0 0 -0.9471 3.2478 -2.8697 H 0 0 0 0 0 0 -5.0247 4.4402 0.5819 H 0 0 0 0 0 0 -6.6452 6.8511 -0.7358 H 0 0 0 0 0 0 -7.5936 5.4430 -1.1696 H 0 0 0 0 0 0 -10.9449 7.4045 3.1972 H 0 0 0 0 0 0 -8.8098 4.7280 3.4960 H 0 0 0 0 0 0 -7.7057 5.8841 3.7557 H 0 0 0 0 0 0 -12.4500 8.8405 2.0137 H 0 0 0 0 0 0 -14.0117 10.3143 0.7689 H 0 0 0 0 0 0 -13.6016 10.8174 -1.6372 H 0 0 0 0 0 0 -11.6192 9.8354 -2.7867 H 0 0 0 0 0 0 -10.0609 8.3614 -1.5351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04251762 > -4.69835 > 8.43522e-05 > 1 > ZINC04251762-1977 $$$$ ZINC04252072 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0009 -0.6222 1.2687 C 0 0 0 0 0 0 1.6612 -0.1204 -0.1375 C 0 0 0 0 0 0 0.4863 0.6695 -0.0791 O 0 0 0 0 0 0 0.0006 1.2171 -1.2106 C 0 0 0 0 0 0 0.5271 1.0713 -2.3151 O 0 0 0 0 0 0 -1.2387 2.0172 -0.9856 C 0 0 0 0 0 0 -1.8109 2.1685 0.2996 C 0 0 0 0 0 0 -2.9822 2.9307 0.4767 C 0 0 0 0 0 0 -3.6102 3.5521 -0.6227 C 0 0 0 0 0 0 -3.0360 3.4099 -1.9081 C 0 0 0 0 0 0 -1.8644 2.6478 -2.0839 C 0 0 0 0 0 0 -4.7804 4.3130 -0.3545 N 0 0 0 0 0 0 -5.7057 4.8127 -1.1924 C 0 0 0 0 0 0 -5.6888 4.6775 -2.4133 O 0 0 0 0 0 0 -6.8539 5.5921 -0.5509 C 0 0 0 0 0 0 -6.8477 5.6152 1.2766 S 0 0 0 0 0 0 -8.2953 6.5905 1.5261 C 0 0 0 0 0 0 -9.0558 7.1041 0.5669 N 0 0 0 0 0 0 -10.0923 7.8003 1.2066 C 0 0 0 0 0 0 -9.9150 7.6801 2.5707 C 0 0 0 0 0 0 -8.7777 6.9152 2.7338 N 0 0 0 0 0 0 -8.1442 6.4899 3.9111 N 0 0 0 0 0 0 -11.1365 8.5018 0.4430 C 0 0 0 0 0 0 -12.1659 9.1957 1.1151 C 0 0 0 0 0 0 -13.1699 9.8703 0.3907 C 0 0 0 0 0 0 -13.1521 9.8559 -1.0174 C 0 0 0 0 0 0 -12.1298 9.1667 -1.6978 C 0 0 0 0 0 0 -11.1283 8.4938 -0.9691 C 0 0 0 0 0 0 2.9026 -1.2343 1.2541 H 0 0 0 0 0 0 2.1727 0.2106 1.9510 H 0 0 0 0 0 0 1.1910 -1.2289 1.6744 H 0 0 0 0 0 0 1.5070 -0.9643 -0.8116 H 0 0 0 0 0 0 2.4864 0.4719 -0.5358 H 0 0 0 0 0 0 -1.3591 1.7027 1.1634 H 0 0 0 0 0 0 -3.3964 3.0285 1.4696 H 0 0 0 0 0 0 -3.4699 3.8800 -2.7776 H 0 0 0 0 0 0 -1.4451 2.5511 -3.0758 H 0 0 0 0 0 0 -4.9914 4.4864 0.6176 H 0 0 0 0 0 0 -6.8177 6.6172 -0.9210 H 0 0 0 0 0 0 -7.7943 5.1625 -0.8977 H 0 0 0 0 0 0 -10.4787 8.0577 3.4117 H 0 0 0 0 0 0 -7.9807 5.4993 3.8003 H 0 0 0 0 0 0 -7.2369 6.9329 3.9203 H 0 0 0 0 0 0 -12.1857 9.2108 2.1934 H 0 0 0 0 0 0 -13.9524 10.3978 0.9166 H 0 0 0 0 0 0 -13.9211 10.3725 -1.5753 H 0 0 0 0 0 0 -12.1104 9.1516 -2.7780 H 0 0 0 0 0 0 -10.3459 7.9661 -1.4940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04252072 > -5.30474 > 9.03099e-05 > 1 > ZINC04252072-1978 $$$$ ZINC04254751 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.1076 3.8057 -2.5946 C 0 0 0 0 0 0 1.1966 3.1358 -1.2165 C 0 0 0 0 0 0 0.4173 3.9438 -0.1643 C 0 0 0 0 0 0 0.7493 1.6607 -1.2974 C 0 0 0 0 0 0 0.8087 0.9793 -0.0113 N 0 0 0 0 0 0 1.9577 0.4905 0.5990 C 0 0 0 0 0 0 3.3196 0.4802 0.2416 C 0 0 0 0 0 0 4.2539 -0.1129 1.1144 C 0 0 0 0 0 0 3.8222 -0.6872 2.3287 C 0 0 0 0 0 0 2.4550 -0.6729 2.6790 C 0 0 0 0 0 0 1.5036 -0.0842 1.8195 C 0 0 0 0 0 0 0.1370 0.0426 1.9534 N 0 0 0 0 0 0 -0.2076 0.6801 0.8358 C 0 0 0 0 0 0 -1.8779 1.1140 0.4656 S 0 0 0 0 0 0 -2.6289 0.8164 2.1045 C 0 0 0 0 0 0 -4.1070 1.1900 2.2050 C 0 0 0 0 0 0 -4.6347 1.2478 3.3128 O 0 0 0 0 0 0 -4.7423 1.4453 1.0478 N 0 0 0 0 0 0 -6.0936 1.8162 0.8178 C 0 0 0 0 0 0 -6.3928 2.4354 -0.4162 C 0 0 0 0 0 0 -7.7145 2.8176 -0.7206 C 0 0 0 0 0 0 -8.7432 2.5696 0.2060 C 0 0 0 0 0 0 -8.4636 1.9423 1.4343 C 0 0 0 0 0 0 -7.1410 1.5622 1.7388 C 0 0 0 0 0 0 -10.4142 3.0737 -0.1937 S 0 0 0 0 0 0 -10.7185 2.7046 -1.5819 O 0 0 0 0 0 0 -11.3033 2.6966 0.9125 O 0 0 0 0 0 0 -10.3075 4.7682 -0.1532 N 0 0 0 0 0 0 0.0789 3.8387 -2.9555 H 0 0 0 0 0 0 1.4796 4.8302 -2.5602 H 0 0 0 0 0 0 1.7020 3.2683 -3.3343 H 0 0 0 0 0 0 2.2464 3.1499 -0.9188 H 0 0 0 0 0 0 -0.6532 3.9378 -0.3715 H 0 0 0 0 0 0 0.5649 3.5477 0.8408 H 0 0 0 0 0 0 0.7447 4.9837 -0.1465 H 0 0 0 0 0 0 1.3864 1.1155 -1.9952 H 0 0 0 0 0 0 -0.2597 1.5898 -1.7036 H 0 0 0 0 0 0 3.6422 0.9228 -0.6884 H 0 0 0 0 0 0 5.3046 -0.1286 0.8550 H 0 0 0 0 0 0 4.5433 -1.1411 2.9953 H 0 0 0 0 0 0 2.1223 -1.1117 3.6072 H 0 0 0 0 0 0 -2.5244 -0.2374 2.3646 H 0 0 0 0 0 0 -2.0811 1.3864 2.8558 H 0 0 0 0 0 0 -4.1330 1.4239 0.2422 H 0 0 0 0 0 0 -5.6119 2.6296 -1.1372 H 0 0 0 0 0 0 -7.9526 3.2978 -1.6588 H 0 0 0 0 0 0 -9.2623 1.7504 2.1360 H 0 0 0 0 0 0 -6.9552 1.0698 2.6820 H 0 0 0 0 0 0 -10.2526 5.0652 0.8184 H 0 0 0 0 0 0 -11.1428 5.1458 -0.5946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04254751 > -34.27 > 6.43484e-05 > 1 > ZINC04254751-1979 $$$$ ZINC04257389 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.1064 7.7209 9.4940 C 0 0 0 0 0 0 -6.0186 6.6105 8.6133 O 0 0 0 0 0 0 -7.1117 5.7809 8.5009 C 0 0 0 0 0 0 -8.3322 5.9712 9.1962 C 0 0 0 0 0 0 -9.3971 5.0683 9.0178 C 0 0 0 0 0 0 -9.2397 3.9792 8.1454 C 0 0 0 0 0 0 -8.0304 3.7552 7.4281 C 0 0 0 0 0 0 -6.9803 4.6793 7.6308 C 0 0 0 0 0 0 -8.1945 2.5691 6.6296 C 0 0 0 0 0 0 -9.4628 2.1066 6.8731 C 0 0 0 0 0 0 -10.0838 2.9525 7.7778 N 0 0 0 0 0 0 -11.0252 2.8151 8.1144 H 0 0 0 0 0 0 -7.1828 1.9518 5.7159 C 0 0 0 0 0 0 -6.2305 1.0174 6.4718 C 0 0 0 0 0 0 -5.2252 0.4466 5.5900 N 0 0 0 0 0 0 -4.2841 -0.4542 5.9203 C 0 0 0 0 0 0 -3.3049 -0.8342 4.9844 C 0 0 0 0 0 0 -2.3635 -1.7622 5.4674 C 0 0 0 0 0 0 -2.3997 -2.2546 6.7148 N 0 0 0 0 0 0 -3.3786 -1.8192 7.4929 C 0 0 0 0 0 0 -4.3201 -0.9469 7.1639 N 0 0 0 0 0 0 -3.2305 -0.3196 3.6025 C 0 0 0 0 0 0 -4.2965 -0.5151 2.6974 C 0 0 0 0 0 0 -4.2166 -0.0265 1.3808 C 0 0 0 0 0 0 -3.0679 0.6628 0.9513 C 0 0 0 0 0 0 -1.9894 0.8688 1.8357 C 0 0 0 0 0 0 -2.0816 0.3712 3.1563 C 0 0 0 0 0 0 -0.9092 1.5373 1.3865 N 0 0 0 0 0 0 0.5685 1.9414 2.1720 S 0 0 0 0 0 0 1.3897 2.5716 1.1323 O 0 0 0 0 0 0 1.0167 0.7357 2.8792 O 0 0 0 0 0 0 0.0715 3.2082 3.3791 C 0 0 0 0 0 0 -6.8946 8.4103 9.1886 H 0 0 0 0 0 0 -6.2822 7.4013 10.5220 H 0 0 0 0 0 0 -5.1645 8.2690 9.4763 H 0 0 0 0 0 0 -8.4744 6.8012 9.8715 H 0 0 0 0 0 0 -10.3244 5.2144 9.5493 H 0 0 0 0 0 0 -6.0496 4.5354 7.1054 H 0 0 0 0 0 0 -9.9696 1.2384 6.4731 H 0 0 0 0 0 0 -6.6118 2.7392 5.2224 H 0 0 0 0 0 0 -7.6871 1.3999 4.9218 H 0 0 0 0 0 0 -6.7917 0.2095 6.9443 H 0 0 0 0 0 0 -5.7258 1.5587 7.2739 H 0 0 0 0 0 0 -5.1384 0.8361 4.6640 H 0 0 0 0 0 0 -1.5649 -2.1202 4.8341 H 0 0 0 0 0 0 -3.4118 -2.2137 8.4974 H 0 0 0 0 0 0 -5.1826 -1.0519 3.0081 H 0 0 0 0 0 0 -5.0373 -0.1854 0.6964 H 0 0 0 0 0 0 -3.0260 1.0296 -0.0642 H 0 0 0 0 0 0 -1.2638 0.5092 3.8472 H 0 0 0 0 0 0 -0.8708 1.7004 0.3928 H 0 0 0 0 0 0 -0.3746 4.0472 2.8507 H 0 0 0 0 0 0 -0.6358 2.7841 4.0866 H 0 0 0 0 0 0 0.9635 3.5396 3.9070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04257389 > -141.347 > 6.58749e-05 > 1 > ZINC04257389-1980 $$$$ ZINC04282770 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -4.7361 -3.1991 -0.9182 C 0 0 0 0 0 0 -3.4755 -2.5725 -0.9305 C 0 0 0 0 0 0 -2.5134 -2.8480 0.0668 C 0 0 0 0 0 0 -2.8499 -3.7696 1.0903 C 0 0 0 0 0 0 -4.1116 -4.3970 1.1044 C 0 0 0 0 0 0 -5.0568 -4.1129 0.1001 C 0 0 0 0 0 0 -6.2812 -4.7138 0.1027 O 0 0 0 0 0 0 -1.9629 -4.0730 2.0835 O 0 0 0 0 0 0 -1.2065 -2.1606 0.0180 C 0 0 0 0 0 0 -1.1709 -0.7485 0.0061 C 0 0 0 0 0 0 0.0479 -0.0450 -0.0457 C 0 0 0 0 0 0 1.2666 -0.7692 -0.0885 C 0 0 0 0 0 0 1.2457 -2.1746 -0.0802 C 0 0 0 0 0 0 0.0210 -2.8668 -0.0305 C 0 0 0 0 0 0 0.0467 -4.2315 -0.0288 O 0 0 0 0 0 0 2.4696 -0.1018 -0.1389 O 0 0 0 0 0 0 2.4289 1.2716 -0.1496 C 0 0 0 0 0 0 3.5805 1.9710 -0.2011 C 0 0 0 0 0 0 3.6037 3.4516 -0.2222 C 0 0 0 0 0 0 4.6786 4.0452 -0.2946 O 0 0 0 0 0 0 2.2982 4.1879 -0.1832 C 0 0 0 0 0 0 1.1536 3.4614 -0.1091 C 0 0 0 0 0 0 1.1315 1.9903 -0.1038 C 0 0 0 0 0 0 0.0278 1.3583 -0.0531 N 0 0 0 0 0 0 2.2150 5.6716 -0.1021 C 0 0 0 0 0 0 1.3352 6.2493 0.8448 C 0 0 0 0 0 0 1.1710 7.6453 0.9187 C 0 0 0 0 0 0 1.8770 8.4849 0.0405 C 0 0 0 0 0 0 2.7558 7.9250 -0.9067 C 0 0 0 0 0 0 2.9349 6.5289 -0.9775 C 0 0 0 0 0 0 3.8130 6.0450 -1.9034 O 0 0 0 0 0 0 1.7029 9.8354 0.1183 O 0 0 0 0 0 0 -5.4586 -2.9773 -1.6907 H 0 0 0 0 0 0 -3.2450 -1.8731 -1.7210 H 0 0 0 0 0 0 -4.3431 -5.0950 1.8954 H 0 0 0 0 0 0 -6.4199 -5.2993 0.8315 H 0 0 0 0 0 0 -1.1356 -3.6144 2.0086 H 0 0 0 0 0 0 -2.0971 -0.1929 0.0421 H 0 0 0 0 0 0 2.1748 -2.7241 -0.1166 H 0 0 0 0 0 0 -0.8143 -4.6301 -0.0404 H 0 0 0 0 0 0 4.5280 1.4552 -0.2333 H 0 0 0 0 0 0 0.1837 3.9333 -0.0527 H 0 0 0 0 0 0 0.7763 5.6280 1.5288 H 0 0 0 0 0 0 0.4976 8.0738 1.6473 H 0 0 0 0 0 0 3.3073 8.5588 -1.5851 H 0 0 0 0 0 0 4.3274 5.3275 -1.5385 H 0 0 0 0 0 0 2.2154 10.3221 -0.5093 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 M END > ZINC04282770 > 8.64258 > 8.7554e-05 > 1 > ZINC04282770-1981 $$$$ ZINC04287530 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 11.7011 -3.6797 0.8219 C 0 0 0 0 0 0 11.4196 -2.9573 -0.3511 C 0 0 0 0 0 0 11.3366 -1.5524 -0.3140 C 0 0 0 0 0 0 11.5302 -0.8471 0.8987 C 0 0 0 0 0 0 11.8180 -1.5875 2.0775 C 0 0 0 0 0 0 11.9011 -2.9948 2.0340 C 0 0 0 0 0 0 12.0239 -0.9228 3.3024 C 0 0 0 0 0 0 11.9486 0.4788 3.3660 C 0 0 0 0 0 0 11.6630 1.2192 2.2056 C 0 0 0 0 0 0 11.4455 0.5706 0.9692 C 0 0 0 0 0 0 11.1250 1.4315 -0.2508 C 0 0 0 0 0 0 9.7089 1.3067 -0.7308 C 0 0 0 0 0 0 9.3557 0.8833 -1.9502 N 0 0 0 0 0 0 7.9642 0.9066 -1.9796 N 0 0 0 0 0 0 7.5748 1.3488 -0.7797 C 0 0 0 0 0 0 8.6282 1.6126 0.0041 N 0 0 0 0 0 0 8.5894 2.0982 1.3306 N 0 0 0 0 0 0 5.9126 1.5801 -0.2436 S 0 0 0 0 0 0 5.0498 0.8550 -1.6819 C 0 0 0 0 0 0 3.5264 0.8220 -1.5560 C 0 0 0 0 0 0 2.8721 0.1715 -2.3661 O 0 0 0 0 0 0 2.9964 1.5206 -0.5374 N 0 0 0 0 0 0 1.6346 1.6565 -0.1279 C 0 0 0 0 0 0 0.5604 1.4878 -1.0372 C 0 0 0 0 0 0 -0.7729 1.6457 -0.6149 C 0 0 0 0 0 0 -1.0553 1.9835 0.7200 C 0 0 0 0 0 0 0.0003 2.1685 1.6313 C 0 0 0 0 0 0 1.3407 2.0124 1.2181 C 0 0 0 0 0 0 2.3917 2.2225 2.2077 C 0 0 0 0 0 0 3.2296 2.3898 2.9879 N 0 0 0 0 0 0 11.7646 -4.7578 0.7918 H 0 0 0 0 0 0 11.2658 -3.4802 -1.2841 H 0 0 0 0 0 0 11.1201 -1.0396 -1.2383 H 0 0 0 0 0 0 12.1191 -3.5565 2.9307 H 0 0 0 0 0 0 12.2438 -1.4853 4.1982 H 0 0 0 0 0 0 12.1102 0.9859 4.3064 H 0 0 0 0 0 0 11.6045 2.2963 2.2738 H 0 0 0 0 0 0 11.8042 1.1729 -1.0636 H 0 0 0 0 0 0 11.3144 2.4819 -0.0296 H 0 0 0 0 0 0 7.6128 2.2161 1.5674 H 0 0 0 0 0 0 8.9525 1.3626 1.9221 H 0 0 0 0 0 0 5.4024 -0.1663 -1.8324 H 0 0 0 0 0 0 5.3079 1.4168 -2.5802 H 0 0 0 0 0 0 3.6969 1.9275 0.0685 H 0 0 0 0 0 0 0.7359 1.2421 -2.0742 H 0 0 0 0 0 0 -1.5792 1.5085 -1.3213 H 0 0 0 0 0 0 -2.0798 2.1041 1.0428 H 0 0 0 0 0 0 -0.2237 2.4330 2.6554 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 3 0 0 0 M END > ZINC04287530 > 26.2219 > 0.00010551 > 1 > ZINC04287530-1982 $$$$ ZINC04328901 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.8967 9.2155 -5.7766 C 0 0 0 0 0 0 3.0828 8.1084 -5.1213 C 0 0 0 0 0 0 1.8668 8.0779 -5.2873 O 0 0 0 0 0 0 3.7840 7.2136 -4.4062 N 0 0 0 0 0 0 3.3206 6.0862 -3.6747 C 0 0 0 0 0 0 1.9898 5.9258 -3.2199 C 0 0 0 0 0 0 1.6316 4.7925 -2.4625 C 0 0 0 0 0 0 2.5939 3.8150 -2.1432 C 0 0 0 0 0 0 3.9249 3.9733 -2.5851 C 0 0 0 0 0 0 4.2752 5.1010 -3.3534 C 0 0 0 0 0 0 4.9436 3.0311 -2.3131 N 0 0 0 0 0 0 5.2244 2.4614 -1.1291 C 0 0 0 0 0 0 4.4298 2.3907 -0.1945 O 0 0 0 0 0 0 6.6205 1.8234 -0.9906 C 0 0 0 0 0 0 7.5496 2.3428 -1.9511 O 0 0 0 0 0 0 7.9971 3.6314 -1.8772 C 0 0 0 0 0 0 7.7418 4.3848 -0.9375 O 0 0 0 0 0 0 8.8340 4.0849 -3.1203 C 0 0 0 0 0 0 8.2871 5.4254 -3.6620 C 0 0 0 0 0 0 7.6761 5.5134 -4.9400 C 0 0 0 0 0 0 7.1859 6.7414 -5.4270 C 0 0 0 0 0 0 7.3007 7.9059 -4.6465 C 0 0 0 0 0 0 7.9101 7.8395 -3.3807 C 0 0 0 0 0 0 8.4041 6.6121 -2.8976 C 0 0 0 0 0 0 10.3403 4.2370 -2.8163 C 0 0 0 0 0 0 10.8616 4.4179 -1.5078 C 0 0 0 0 0 0 12.2471 4.5576 -1.2956 C 0 0 0 0 0 0 13.1366 4.5269 -2.3843 C 0 0 0 0 0 0 12.6377 4.3629 -3.6884 C 0 0 0 0 0 0 11.2527 4.2231 -3.8996 C 0 0 0 0 0 0 8.6850 3.0643 -4.1009 O 0 0 0 0 0 0 4.6150 8.7972 -6.4814 H 0 0 0 0 0 0 3.2411 9.8948 -6.3226 H 0 0 0 0 0 0 4.4323 9.7934 -5.0237 H 0 0 0 0 0 0 4.7854 7.3354 -4.4188 H 0 0 0 0 0 0 1.2306 6.6653 -3.4289 H 0 0 0 0 0 0 0.6144 4.6775 -2.1180 H 0 0 0 0 0 0 2.3046 2.9538 -1.5573 H 0 0 0 0 0 0 5.2953 5.2228 -3.6826 H 0 0 0 0 0 0 5.6960 2.9865 -2.9830 H 0 0 0 0 0 0 6.9943 1.9715 0.0243 H 0 0 0 0 0 0 6.5262 0.7477 -1.1390 H 0 0 0 0 0 0 7.5814 4.6398 -5.5689 H 0 0 0 0 0 0 6.7338 6.7881 -6.4078 H 0 0 0 0 0 0 6.9406 8.8526 -5.0232 H 0 0 0 0 0 0 8.0109 8.7327 -2.7804 H 0 0 0 0 0 0 8.8771 6.5844 -1.9259 H 0 0 0 0 0 0 10.2197 4.4647 -0.6410 H 0 0 0 0 0 0 12.6282 4.6950 -0.2936 H 0 0 0 0 0 0 14.1990 4.6376 -2.2203 H 0 0 0 0 0 0 13.3162 4.3497 -4.5294 H 0 0 0 0 0 0 10.8844 4.1120 -4.9101 H 0 0 0 0 0 0 8.9947 2.2686 -3.6942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 31 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04328901 > 29.0761 > 0.000146308 > 1 > ZINC04328901-1983 $$$$ ZINC04336962 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.9195 4.1368 -4.3584 C 0 0 0 0 0 0 3.8882 3.5593 -3.5749 O 0 0 0 0 0 0 3.6039 2.2201 -3.9499 C 0 0 0 0 0 0 2.5009 1.6448 -3.0802 C 0 0 0 0 0 0 2.4527 0.3241 -2.7664 C 0 0 0 0 0 0 1.4089 -0.1891 -1.8768 C 0 0 0 0 0 0 0.5461 0.7373 -1.4123 N 0 0 0 0 0 0 0.6413 2.0743 -1.7868 C 0 0 0 0 0 0 1.5519 2.5438 -2.5633 N 0 0 0 0 0 0 -0.2263 3.0476 -1.3264 N 0 0 0 0 0 0 -1.4752 3.0892 -0.8057 C 0 0 0 0 0 0 -2.0026 4.2448 -0.3408 N 0 0 0 0 0 0 -1.2471 5.4709 -0.2464 C 0 0 0 0 0 0 -0.0009 5.5010 0.4169 C 0 0 0 0 0 0 0.7151 6.7112 0.4922 C 0 0 0 0 0 0 0.1863 7.8877 -0.0745 C 0 0 0 0 0 0 -1.0667 7.8508 -0.7240 C 0 0 0 0 0 0 -1.7906 6.6454 -0.8038 C 0 0 0 0 0 0 0.9105 9.0483 0.0007 O 0 0 0 0 0 0 0.3139 10.1317 0.5915 C 0 0 0 0 0 0 -0.0576 10.1007 1.9530 C 0 0 0 0 0 0 -0.6686 11.2242 2.5440 C 0 0 0 0 0 0 -0.9048 12.3822 1.7784 C 0 0 0 0 0 0 -0.5256 12.4191 0.4228 C 0 0 0 0 0 0 0.0858 11.2962 -0.1689 C 0 0 0 0 0 0 -1.6583 13.7536 2.5011 Cl 0 0 0 0 0 0 1.2866 -1.3591 -1.5376 O 0 0 0 0 0 0 5.0971 5.1620 -4.0331 H 0 0 0 0 0 0 5.8545 3.5851 -4.2515 H 0 0 0 0 0 0 4.6474 4.1627 -5.4145 H 0 0 0 0 0 0 4.5029 1.6085 -3.8531 H 0 0 0 0 0 0 3.2865 2.1787 -4.9931 H 0 0 0 0 0 0 3.1958 -0.3604 -3.1519 H 0 0 0 0 0 0 0.1911 3.9533 -1.5054 H 0 0 0 0 0 0 -3.1365 1.9838 -0.2502 H 0 0 0 0 0 0 -3.0113 4.3144 -0.3197 H 0 0 0 0 0 0 0.4154 4.6205 0.8858 H 0 0 0 0 0 0 1.6729 6.7479 0.9931 H 0 0 0 0 0 0 -1.4716 8.7538 -1.1599 H 0 0 0 0 0 0 -2.7491 6.6431 -1.3037 H 0 0 0 0 0 0 0.1285 9.2180 2.5465 H 0 0 0 0 0 0 -0.9538 11.2034 3.5857 H 0 0 0 0 0 0 -0.7014 13.3119 -0.1597 H 0 0 0 0 0 0 0.3818 11.3295 -1.2073 H 0 0 0 0 0 0 -0.1035 0.4136 -0.7160 H 0 0 0 0 0 0 -2.2583 1.9943 -0.7567 N 0 3 0 0 0 0 -2.0404 1.1608 -1.2902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 2 0 0 0 7 45 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 46 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 35 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04336962 > 21.0932 > 0.000142968 > 1 > ZINC04336962-1984 $$$$ ZINC04336962 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.2394 3.9791 -4.2226 C 0 0 0 0 0 0 4.0492 3.4635 -3.6436 O 0 0 0 0 0 0 3.9208 2.0584 -3.8424 C 0 0 0 0 0 0 2.6361 1.5795 -3.2043 C 0 0 0 0 0 0 2.2067 0.3002 -3.2047 C 0 0 0 0 0 0 0.9361 -0.0259 -2.5465 C 0 0 0 0 0 0 0.2206 1.0194 -1.9401 N 0 0 0 0 0 0 0.7141 2.2146 -1.9925 C 0 0 0 0 0 0 1.9027 2.5824 -2.5971 N 0 0 0 0 0 0 -0.1014 3.1450 -1.3490 N 0 0 0 0 0 0 -1.2963 3.0919 -0.6956 C 0 0 0 0 0 0 -1.8543 4.2007 -0.1587 N 0 0 0 0 0 0 -1.1743 5.4693 -0.1026 C 0 0 0 0 0 0 0.1089 5.5651 0.4779 C 0 0 0 0 0 0 0.7605 6.8129 0.5148 C 0 0 0 0 0 0 0.1320 7.9594 -0.0106 C 0 0 0 0 0 0 -1.1574 7.8553 -0.5771 C 0 0 0 0 0 0 -1.8184 6.6124 -0.6156 C 0 0 0 0 0 0 0.7955 9.1575 0.0235 O 0 0 0 0 0 0 0.1813 10.2058 0.6583 C 0 0 0 0 0 0 -0.1105 10.1470 2.0384 C 0 0 0 0 0 0 -0.7403 11.2352 2.6741 C 0 0 0 0 0 0 -1.0747 12.3860 1.9348 C 0 0 0 0 0 0 -0.7755 12.4510 0.5605 C 0 0 0 0 0 0 -0.1455 11.3634 -0.0762 C 0 0 0 0 0 0 -1.8501 13.7143 2.7126 Cl 0 0 0 0 0 0 0.4953 -1.1649 -2.5153 O 0 0 0 0 0 0 5.2995 5.0537 -4.0487 H 0 0 0 0 0 0 6.1259 3.5194 -3.7829 H 0 0 0 0 0 0 5.2600 3.8135 -5.3009 H 0 0 0 0 0 0 4.7643 1.5293 -3.3947 H 0 0 0 0 0 0 3.9035 1.8218 -4.9080 H 0 0 0 0 0 0 2.7767 -0.4871 -3.6784 H 0 0 0 0 0 0 0.2816 4.0760 -1.3886 H 0 0 0 0 0 0 -2.8334 1.8066 -0.0347 H 0 0 0 0 0 0 -2.8591 4.1866 -0.0417 H 0 0 0 0 0 0 0.5948 4.7068 0.9212 H 0 0 0 0 0 0 1.7417 6.9039 0.9604 H 0 0 0 0 0 0 -1.6404 8.7359 -0.9783 H 0 0 0 0 0 0 -2.8073 6.5563 -1.0495 H 0 0 0 0 0 0 0.1502 9.2703 2.6124 H 0 0 0 0 0 0 -0.9650 11.1929 3.7299 H 0 0 0 0 0 0 -1.0272 13.3385 -0.0020 H 0 0 0 0 0 0 0.0882 11.4195 -1.1293 H 0 0 0 0 0 0 2.3458 3.4951 -2.6798 H 0 0 0 0 0 0 -1.9886 1.9485 -0.5699 N 0 3 0 0 0 0 -1.5341 1.1250 -0.9918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 2 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 46 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 35 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04336962 > 3.5553 > 0.000101678 > 1 > ZINC04336962-1985 $$$$ ZINC04336962 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.1866 2.1143 -4.2199 C 0 0 0 0 0 0 5.0158 1.6647 -3.5581 O 0 0 0 0 0 0 3.8730 2.4443 -3.8741 C 0 0 0 0 0 0 2.6432 1.9246 -3.1522 C 0 0 0 0 0 0 2.3658 0.5507 -3.1051 C 0 0 0 0 0 0 1.2294 0.1650 -2.3987 C 0 0 0 0 0 0 0.4378 1.0686 -1.8016 N 0 0 0 0 0 0 0.7905 2.3446 -1.9093 C 0 0 0 0 0 0 1.8406 2.8243 -2.5501 N 0 0 0 0 0 0 0.0051 3.3042 -1.2965 N 0 0 0 0 0 0 -1.1195 3.1615 -0.5441 C 0 0 0 0 0 0 -1.7366 4.2403 -0.0078 N 0 0 0 0 0 0 -1.1893 5.5731 -0.0708 C 0 0 0 0 0 0 0.1293 5.8293 0.3636 C 0 0 0 0 0 0 0.6398 7.1398 0.2941 C 0 0 0 0 0 0 -0.1632 8.1914 -0.1902 C 0 0 0 0 0 0 -1.4852 7.9278 -0.6105 C 0 0 0 0 0 0 -2.0049 6.6206 -0.5432 C 0 0 0 0 0 0 0.3627 9.4546 -0.2605 O 0 0 0 0 0 0 -0.2911 10.4527 0.4141 C 0 0 0 0 0 0 -0.4210 10.4132 1.8192 C 0 0 0 0 0 0 -1.0947 11.4493 2.4957 C 0 0 0 0 0 0 -1.6350 12.5292 1.7713 C 0 0 0 0 0 0 -1.4979 12.5759 0.3707 C 0 0 0 0 0 0 -0.8241 11.5403 -0.3066 C 0 0 0 0 0 0 -2.4637 13.7933 2.5996 Cl 0 0 0 0 0 0 0.8852 -1.1428 -2.2894 O 0 0 0 0 0 0 7.0302 1.4816 -3.9429 H 0 0 0 0 0 0 6.0737 2.0650 -5.3039 H 0 0 0 0 0 0 6.4321 3.1397 -3.9399 H 0 0 0 0 0 0 3.6830 2.4151 -4.9481 H 0 0 0 0 0 0 4.0483 3.4867 -3.6012 H 0 0 0 0 0 0 3.0339 -0.1524 -3.5849 H 0 0 0 0 0 0 0.3936 4.2174 -1.4767 H 0 0 0 0 0 0 -2.4783 1.8037 0.3121 H 0 0 0 0 0 0 -2.7213 4.1400 0.1965 H 0 0 0 0 0 0 0.7541 5.0449 0.7677 H 0 0 0 0 0 0 1.6485 7.3498 0.6222 H 0 0 0 0 0 0 -2.1012 8.7349 -0.9825 H 0 0 0 0 0 0 -3.0208 6.4420 -0.8665 H 0 0 0 0 0 0 -0.0022 9.5910 2.3802 H 0 0 0 0 0 0 -1.1956 11.4213 3.5708 H 0 0 0 0 0 0 -1.9075 13.4094 -0.1812 H 0 0 0 0 0 0 -0.7151 11.5818 -1.3805 H 0 0 0 0 0 0 1.5041 -1.7286 -2.6973 H 0 0 0 0 0 0 -1.6957 1.9712 -0.3045 N 0 3 0 0 0 0 -1.2188 1.1599 -0.7195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 46 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 35 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04336962 > -72.2143 > 7.2351e-05 > 1 > ZINC04336962-1986 $$$$ ZINC04342948 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.4349 1.6690 1.1552 C 0 0 0 0 0 0 -3.4602 2.5766 1.6116 C 0 0 0 0 0 0 -3.5349 3.9356 1.2465 C 0 0 0 0 0 0 -4.5825 4.3949 0.4126 C 0 0 0 0 0 0 -5.5660 3.4802 -0.0236 C 0 0 0 0 0 0 -5.4903 2.1215 0.3408 C 0 0 0 0 0 0 -4.6870 5.8409 0.0217 C 0 0 0 0 0 0 -5.7810 6.3855 -0.1243 O 0 0 0 0 0 0 -3.5175 6.4533 -0.2156 N 0 0 0 0 0 0 -3.4131 7.7548 -0.5798 N 0 0 0 0 0 0 -2.2380 8.2545 -0.7298 C 0 0 0 0 0 0 -2.0666 9.6651 -1.0923 C 0 0 0 0 0 0 -0.9106 10.2264 -1.2512 N 0 0 0 0 0 0 0.2693 9.5575 -1.1049 N 0 0 0 0 0 0 1.4773 10.1342 -1.1843 C 0 0 0 0 0 0 1.6557 11.3426 -1.3246 O 0 0 0 0 0 0 2.6342 9.1959 -0.9948 C 0 0 0 0 0 0 2.6113 7.8877 -1.5354 C 0 0 0 0 0 0 3.7103 7.0243 -1.3554 C 0 0 0 0 0 0 4.8426 7.4632 -0.6431 C 0 0 0 0 0 0 4.8808 8.7692 -0.1188 C 0 0 0 0 0 0 3.7830 9.6332 -0.2997 C 0 0 0 0 0 0 -3.3057 10.5172 -1.2961 C 0 0 0 0 0 0 -3.7200 11.2984 -0.0258 C 0 0 1 0 0 0 -2.8741 11.8997 0.3141 H 0 0 0 0 0 0 -4.9280 12.2304 -0.2740 C 0 0 1 0 0 0 -5.8062 11.6515 -0.5658 H 0 0 0 0 0 0 -5.2764 13.1301 0.9256 C 0 0 0 0 0 0 -6.2095 14.1182 0.5017 O 0 0 0 0 0 0 -4.6495 13.1454 -1.3033 O 0 0 0 0 0 0 -4.0719 10.3992 1.0151 O 0 0 0 0 0 0 -4.3802 0.6276 1.4383 H 0 0 0 0 0 0 -2.6605 2.2297 2.2505 H 0 0 0 0 0 0 -2.7914 4.6199 1.6284 H 0 0 0 0 0 0 -6.3837 3.8248 -0.6423 H 0 0 0 0 0 0 -6.2459 1.4286 -0.0008 H 0 0 0 0 0 0 -2.6636 5.9283 -0.1149 H 0 0 0 0 0 0 -1.3479 7.6433 -0.5817 H 0 0 0 0 0 0 0.2250 8.5722 -0.9115 H 0 0 0 0 0 0 1.7633 7.5423 -2.1084 H 0 0 0 0 0 0 3.6916 6.0277 -1.7729 H 0 0 0 0 0 0 5.6878 6.8033 -0.5090 H 0 0 0 0 0 0 5.7542 9.1124 0.4171 H 0 0 0 0 0 0 3.8199 10.6391 0.0967 H 0 0 0 0 0 0 -3.0932 11.2347 -2.0904 H 0 0 0 0 0 0 -4.1446 9.9356 -1.6791 H 0 0 0 0 0 0 -5.6962 12.5367 1.7396 H 0 0 0 0 0 0 -4.3819 13.6210 1.3136 H 0 0 0 0 0 0 -6.4574 14.6390 1.2530 H 0 0 0 0 0 0 -5.2539 13.8607 -1.1132 H 0 0 0 0 0 0 -4.6923 9.7648 0.6779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04342948 > 24_S_31_26_23_25 > 26_R_30_24_28_27 > 44.9926 > 5.10174e-05 > 1 > 24_S_31_26_23_25 > 26_R_30_24_28_27 > 24_S_31_26_23_25 > 26_R_30_24_28_27 > ZINC04342948-1987 $$$$ ZINC04365845 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.1773 -3.0784 0.0698 C 0 0 0 0 0 0 -5.8744 -2.2969 0.0794 C 0 0 0 0 0 0 -4.6506 -2.9977 0.0788 C 0 0 0 0 0 0 -3.4281 -2.3015 0.0877 C 0 0 0 0 0 0 -3.4161 -0.8865 0.0982 C 0 0 0 0 0 0 -4.6396 -0.1879 0.1023 C 0 0 0 0 0 0 -5.8766 -0.8807 0.0877 C 0 0 0 0 0 0 -7.1246 -0.2061 0.0940 N 0 0 0 0 0 0 -7.1255 1.0241 -0.1109 N 0 0 0 0 0 0 -8.3725 1.7059 -0.0877 C 0 0 0 0 0 0 -9.5685 1.0799 0.3463 C 0 0 0 0 0 0 -10.7915 1.7819 0.3650 C 0 0 0 0 0 0 -10.8265 3.1308 -0.0504 C 0 0 0 0 0 0 -9.6423 3.7613 -0.4834 C 0 0 0 0 0 0 -8.4186 3.0595 -0.5050 C 0 0 0 0 0 0 -7.3092 3.6927 -0.9291 N 0 0 0 0 0 0 -11.9789 3.8193 -0.0356 N 0 0 0 0 0 0 -12.0520 1.0750 0.8332 C 0 0 0 0 0 0 -2.2272 -0.1183 0.1161 N 0 0 0 0 0 0 -1.1456 -0.7191 -0.0415 N 0 0 0 0 0 0 0.0547 0.0416 -0.0039 C 0 0 0 0 0 0 0.0761 1.4004 0.4011 C 0 0 0 0 0 0 1.2823 2.1304 0.4357 C 0 0 0 0 0 0 2.4895 1.4984 0.0660 C 0 0 0 0 0 0 2.4778 0.1478 -0.3378 C 0 0 0 0 0 0 1.2715 -0.5829 -0.3753 C 0 0 0 0 0 0 1.2986 -1.8692 -0.7705 N 0 0 0 0 0 0 3.6497 2.1730 0.0968 N 0 0 0 0 0 0 1.2630 3.5854 0.8717 C 0 0 0 0 0 0 -7.7654 -2.8462 0.9581 H 0 0 0 0 0 0 -7.7669 -2.8223 -0.8110 H 0 0 0 0 0 0 -7.0003 -4.1539 0.0549 H 0 0 0 0 0 0 -4.6410 -4.0780 0.0735 H 0 0 0 0 0 0 -2.5081 -2.8677 0.0934 H 0 0 0 0 0 0 -4.6135 0.8918 0.1209 H 0 0 0 0 0 0 -9.5573 0.0515 0.6736 H 0 0 0 0 0 0 -9.6720 4.7927 -0.8009 H 0 0 0 0 0 0 -6.4897 3.1374 -1.1296 H 0 0 0 0 0 0 -7.3900 4.5513 -1.4526 H 0 0 0 0 0 0 -12.7888 3.4362 0.4281 H 0 0 0 0 0 0 -11.9769 4.8211 -0.1594 H 0 0 0 0 0 0 -12.4490 1.5621 1.7239 H 0 0 0 0 0 0 -12.8123 1.1031 0.0523 H 0 0 0 0 0 0 -11.8593 0.0303 1.0769 H 0 0 0 0 0 0 -0.8368 1.8963 0.6939 H 0 0 0 0 0 0 3.4022 -0.3328 -0.6204 H 0 0 0 0 0 0 0.4216 -2.3231 -0.9822 H 0 0 0 0 0 0 2.1037 -2.2278 -1.2614 H 0 0 0 0 0 0 4.5277 1.6826 0.0102 H 0 0 0 0 0 0 3.6944 3.0765 0.5433 H 0 0 0 0 0 0 1.8570 3.7163 1.7762 H 0 0 0 0 0 0 1.6773 4.2197 0.0876 H 0 0 0 0 0 0 0.2496 3.9283 1.0805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04365845 > 22.9762 > 5.44085e-05 > 1 > ZINC04365845-1988 $$$$ ZINC04400051 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5975 1.3264 -0.9269 C 0 0 0 0 0 0 -0.2718 1.0603 -0.2331 C 0 0 0 0 0 0 0.6951 2.0870 -0.1814 C 0 0 0 0 0 0 1.9326 1.8698 0.4523 C 0 0 0 0 0 0 2.2078 0.6227 1.0414 C 0 0 0 0 0 0 1.2474 -0.4049 0.9945 C 0 0 0 0 0 0 0.0054 -0.2006 0.3520 C 0 0 0 0 0 0 -0.9364 -1.1655 0.3190 N 0 0 0 0 0 0 -0.9391 -2.5251 0.1183 C 0 0 0 0 0 0 -2.1510 -3.0258 -0.0175 N 0 0 0 0 0 0 -2.1313 -4.3427 -0.2079 C 0 0 0 0 0 0 -1.0642 -5.1333 -0.2792 N 0 0 0 0 0 0 0.0522 -4.4563 -0.1353 C 0 0 0 0 0 0 0.2186 -3.1685 0.0712 N 0 0 0 0 0 0 1.1893 -5.1953 -0.2052 N 0 0 0 0 0 0 -3.4764 -5.0229 -0.3150 C 0 0 0 0 0 0 -4.0768 -5.4464 1.3455 S 0 0 0 0 0 0 -5.6086 -6.1635 0.8680 C 0 0 0 0 0 0 -6.0457 -6.3059 -0.3791 N 0 0 0 0 0 0 -7.3045 -6.9205 -0.2938 C 0 0 0 0 0 0 -7.5912 -7.1338 1.0399 C 0 0 0 0 0 0 -6.5050 -6.6479 1.7387 N 0 0 0 0 0 0 -6.2698 -6.6143 3.1215 N 0 0 0 0 0 0 -8.0950 -7.2361 -1.4942 C 0 0 0 0 0 0 -9.3667 -7.8368 -1.3727 C 0 0 0 0 0 0 -10.1297 -8.1426 -2.5180 C 0 0 0 0 0 0 -9.6247 -7.8490 -3.7994 C 0 0 0 0 0 0 -8.3572 -7.2499 -3.9322 C 0 0 0 0 0 0 -7.5982 -6.9460 -2.7839 C 0 0 0 0 0 0 -2.4169 1.2831 -0.2092 H 0 0 0 0 0 0 -1.6120 2.3101 -1.3963 H 0 0 0 0 0 0 -1.7751 0.5830 -1.7047 H 0 0 0 0 0 0 0.4931 3.0491 -0.6288 H 0 0 0 0 0 0 2.6693 2.6594 0.4878 H 0 0 0 0 0 0 3.1544 0.4511 1.5319 H 0 0 0 0 0 0 1.4735 -1.3533 1.4592 H 0 0 0 0 0 0 -1.8718 -0.8092 0.2373 H 0 0 0 0 0 0 2.0267 -4.7573 0.1391 H 0 0 0 0 0 0 1.0823 -6.1896 -0.1000 H 0 0 0 0 0 0 -4.1885 -4.3612 -0.8094 H 0 0 0 0 0 0 -3.3936 -5.9261 -0.9207 H 0 0 0 0 0 0 -8.4432 -7.5736 1.5382 H 0 0 0 0 0 0 -5.5145 -7.2614 3.2960 H 0 0 0 0 0 0 -5.9061 -5.6928 3.3212 H 0 0 0 0 0 0 -9.7600 -8.0643 -0.3943 H 0 0 0 0 0 0 -11.1017 -8.6021 -2.4116 H 0 0 0 0 0 0 -10.2083 -8.0828 -4.6793 H 0 0 0 0 0 0 -7.9642 -7.0225 -4.9125 H 0 0 0 0 0 0 -6.6266 -6.4872 -2.8890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04400051 > -221.917 > 0.000101981 > 1 > ZINC04400051-1989 $$$$ ZINC04400623 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0950 5.3989 3.2948 C 0 0 0 0 0 0 -1.3812 6.6782 2.8870 C 0 0 0 0 0 0 -1.9713 7.9228 3.1939 C 0 0 0 0 0 0 -1.3349 9.1232 2.8272 C 0 0 0 0 0 0 -0.1009 9.0842 2.1532 C 0 0 0 0 0 0 0.4939 7.8465 1.8450 C 0 0 0 0 0 0 -0.1422 6.6359 2.2003 C 0 0 0 0 0 0 0.4201 5.4396 1.9366 N 0 0 0 0 0 0 1.0905 4.8860 0.8737 C 0 0 0 0 0 0 1.2212 3.5805 0.9784 N 0 0 0 0 0 0 1.8531 3.0526 -0.0682 C 0 0 0 0 0 0 2.3465 3.6943 -1.1213 N 0 0 0 0 0 0 2.1225 4.9872 -1.0504 C 0 0 0 0 0 0 1.5066 5.6690 -0.1097 N 0 0 0 0 0 0 2.5954 5.7147 -2.0941 N 0 0 0 0 0 0 2.0185 1.5414 -0.0600 C 0 0 0 0 0 0 0.8524 0.8617 0.3888 O 0 0 0 0 0 0 -0.2444 0.8731 -0.3740 C 0 0 0 0 0 0 -0.2856 1.3552 -1.5057 O 0 0 0 0 0 0 -1.3996 0.2008 0.2622 C 0 0 0 0 0 0 -2.5113 -0.2516 -0.3909 C 0 0 0 0 0 0 -3.3427 -0.8414 0.5053 O 0 0 0 0 0 0 -2.7652 -0.7584 1.7789 N 0 0 0 0 0 0 -1.6136 -0.1148 1.6380 C 0 0 0 0 0 0 -0.8176 0.1729 2.8360 C 0 0 0 0 0 0 -0.4937 -0.8594 3.7425 C 0 0 0 0 0 0 0.2738 -0.5848 4.8920 C 0 0 0 0 0 0 0.7207 0.7270 5.1435 C 0 0 0 0 0 0 0.3936 1.7645 4.2493 C 0 0 0 0 0 0 -0.3787 1.4870 3.1044 C 0 0 0 0 0 0 -2.9630 -0.2437 -1.8133 C 0 0 0 0 0 0 -1.5030 4.8481 4.0260 H 0 0 0 0 0 0 -3.0675 5.6095 3.7401 H 0 0 0 0 0 0 -2.2585 4.7602 2.4260 H 0 0 0 0 0 0 -2.9177 7.9644 3.7129 H 0 0 0 0 0 0 -1.7921 10.0731 3.0643 H 0 0 0 0 0 0 0.3935 10.0024 1.8727 H 0 0 0 0 0 0 1.4457 7.8366 1.3340 H 0 0 0 0 0 0 0.1011 4.7157 2.5536 H 0 0 0 0 0 0 2.2182 6.6427 -2.1898 H 0 0 0 0 0 0 2.8173 5.2004 -2.9295 H 0 0 0 0 0 0 2.8428 1.2899 0.6066 H 0 0 0 0 0 0 2.2976 1.1888 -1.0543 H 0 0 0 0 0 0 -0.8402 -1.8651 3.5506 H 0 0 0 0 0 0 0.5179 -1.3811 5.5804 H 0 0 0 0 0 0 1.3112 0.9377 6.0238 H 0 0 0 0 0 0 0.7360 2.7714 4.4395 H 0 0 0 0 0 0 -0.6318 2.2830 2.4201 H 0 0 0 0 0 0 -2.2352 -0.7432 -2.4523 H 0 0 0 0 0 0 -3.9187 -0.7562 -1.9238 H 0 0 0 0 0 0 -3.0838 0.7781 -2.1725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04400623 > -237.111 > 8.70278e-05 > 1 > ZINC04400623-1990 $$$$ ZINC04402529 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.0794 -0.6189 -0.9985 C 0 0 0 0 0 0 0.5958 -0.2963 0.4130 C 0 0 0 0 0 0 -0.2559 0.6535 1.1217 N 0 0 0 0 0 0 -0.0518 1.9657 1.3861 C 0 0 0 0 0 0 -1.0369 2.5073 2.1110 N 0 0 0 0 0 0 -1.9435 1.5005 2.3360 N 0 0 0 0 0 0 -1.4328 0.4233 1.7391 C 0 0 0 0 0 0 -2.1855 -1.1665 1.7497 S 0 0 0 0 0 0 -3.7024 -0.7458 2.6594 C 0 0 0 0 0 0 -4.5791 -1.9721 2.7600 C 0 0 0 0 0 0 -4.3961 -2.7383 3.8306 N 0 0 0 0 0 0 -5.1718 -3.7989 3.8061 C 0 0 0 0 0 0 -6.0391 -4.1677 2.8894 N 0 0 0 0 0 0 -6.0978 -3.2999 1.8895 C 0 0 0 0 0 0 -5.4135 -2.1818 1.7456 N 0 0 0 0 0 0 -6.9678 -3.5384 0.8528 N 0 0 0 0 0 0 -7.9610 -4.4203 0.6185 C 0 0 0 0 0 0 -7.8270 -5.7860 0.9556 C 0 0 0 0 0 0 -8.8631 -6.6975 0.6796 C 0 0 0 0 0 0 -10.0426 -6.2532 0.0554 C 0 0 0 0 0 0 -10.1822 -4.8971 -0.2933 C 0 0 0 0 0 0 -9.1475 -3.9777 -0.0180 C 0 0 0 0 0 0 -9.3311 -2.5194 -0.4047 C 0 0 0 0 0 0 -5.0517 -4.6283 4.8744 N 0 0 0 0 0 0 1.1123 2.7455 0.9755 C 0 0 0 0 0 0 1.5400 2.7814 -0.3656 C 0 0 0 0 0 0 2.6695 3.5495 -0.6892 C 0 0 0 0 0 0 3.3675 4.2504 0.2230 N 0 0 0 0 0 0 2.9513 4.2236 1.5030 C 0 0 0 0 0 0 1.8358 3.4866 1.9278 C 0 0 0 0 0 0 -0.0074 0.2743 -1.6161 H 0 0 0 0 0 0 0.7549 -1.3071 -1.5076 H 0 0 0 0 0 0 -0.9020 -1.0934 -0.9663 H 0 0 0 0 0 0 0.6575 -1.2109 1.0043 H 0 0 0 0 0 0 1.6118 0.0956 0.3639 H 0 0 0 0 0 0 -3.4525 -0.3813 3.6567 H 0 0 0 0 0 0 -4.2409 0.0501 2.1436 H 0 0 0 0 0 0 -6.9758 -2.7515 0.2290 H 0 0 0 0 0 0 -6.9256 -6.1467 1.4290 H 0 0 0 0 0 0 -8.7493 -7.7375 0.9470 H 0 0 0 0 0 0 -10.8388 -6.9521 -0.1568 H 0 0 0 0 0 0 -11.0915 -4.5668 -0.7738 H 0 0 0 0 0 0 -8.6081 -2.2354 -1.1694 H 0 0 0 0 0 0 -10.3301 -2.3341 -0.7997 H 0 0 0 0 0 0 -9.1916 -1.8755 0.4643 H 0 0 0 0 0 0 -4.2395 -4.5059 5.4544 H 0 0 0 0 0 0 -5.4524 -5.5461 4.7796 H 0 0 0 0 0 0 1.0082 2.2482 -1.1374 H 0 0 0 0 0 0 3.0228 3.6019 -1.7084 H 0 0 0 0 0 0 3.5270 4.8039 2.2090 H 0 0 0 0 0 0 1.5318 3.4961 2.9648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04402529 > -254.863 > 0.000139722 > 1 > ZINC04402529-1991 $$$$ ZINC04409405 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 3.0085 -1.2900 -0.1201 C 0 0 0 0 0 0 2.9331 0.2212 -0.0507 C 0 0 0 0 0 0 3.9114 1.0100 -0.6868 C 0 0 0 0 0 0 3.8402 2.4145 -0.6173 C 0 0 0 0 0 0 2.7980 3.0513 0.0855 C 0 0 0 0 0 0 1.8177 2.2522 0.7252 C 0 0 0 0 0 0 1.8876 0.8471 0.6565 C 0 0 0 0 0 0 2.8076 4.4285 0.1009 O 0 0 0 0 0 0 1.7671 5.1008 0.8120 C 0 0 0 0 0 0 1.9667 6.6147 0.7094 C 0 0 0 0 0 0 1.1949 7.3806 1.2860 O 0 0 0 0 0 0 3.0106 7.0330 -0.0195 N 0 0 0 0 0 0 3.3361 8.3320 -0.2165 N 0 0 0 0 0 0 4.4336 8.6483 -0.8159 C 0 0 0 0 0 0 5.4417 7.6532 -1.3496 C 0 0 0 0 0 0 4.7331 10.1182 -0.9685 C 0 0 0 0 0 0 5.4347 10.6830 0.2709 C 0 0 0 0 0 0 6.5795 11.1172 0.1587 O 0 0 0 0 0 0 4.7270 10.6680 1.4168 N 0 0 0 0 0 0 5.0956 11.0913 2.7218 C 0 0 0 0 0 0 6.1907 11.9450 2.9966 C 0 0 0 0 0 0 6.4804 12.3275 4.3213 C 0 0 0 0 0 0 5.6727 11.8786 5.3909 C 0 0 0 0 0 0 4.5861 11.0228 5.1152 C 0 0 0 0 0 0 4.2950 10.6393 3.7916 C 0 0 0 0 0 0 5.9756 12.2655 6.8087 C 0 0 0 0 0 0 5.7181 11.5322 7.7554 O 0 0 0 0 0 0 6.4712 13.4827 6.9891 N 0 0 0 0 0 0 3.4854 -1.6147 -1.0454 H 0 0 0 0 0 0 3.5874 -1.6766 0.7190 H 0 0 0 0 0 0 2.0124 -1.7321 -0.0833 H 0 0 0 0 0 0 4.7207 0.5433 -1.2295 H 0 0 0 0 0 0 4.5954 3.0095 -1.1087 H 0 0 0 0 0 0 0.9999 2.6893 1.2772 H 0 0 0 0 0 0 1.1335 0.2522 1.1514 H 0 0 0 0 0 0 0.7904 4.8518 0.3946 H 0 0 0 0 0 0 1.7771 4.8215 1.8665 H 0 0 0 0 0 0 3.6100 6.3342 -0.4355 H 0 0 0 0 0 0 5.5773 7.7921 -2.4223 H 0 0 0 0 0 0 6.4111 7.8113 -0.8756 H 0 0 0 0 0 0 5.1734 6.6101 -1.1910 H 0 0 0 0 0 0 5.3449 10.2936 -1.8538 H 0 0 0 0 0 0 3.8104 10.6799 -1.1208 H 0 0 0 0 0 0 3.8293 10.2077 1.3479 H 0 0 0 0 0 0 6.8253 12.3200 2.2080 H 0 0 0 0 0 0 7.3369 12.9588 4.5049 H 0 0 0 0 0 0 3.9711 10.6590 5.9268 H 0 0 0 0 0 0 3.4535 9.9856 3.6097 H 0 0 0 0 0 0 6.6091 14.0867 6.1971 H 0 0 0 0 0 0 6.6544 13.7811 7.9325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04409405 > -18.497 > 5.60955e-05 > 1 > ZINC04409405-1992 $$$$ ZINC04414120 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.3322 2.1920 -2.3217 C 0 0 0 0 0 0 2.2718 2.5254 -1.2806 C 0 0 0 0 0 0 2.6580 3.2634 -0.1413 C 0 0 0 0 0 0 1.7163 3.6079 0.8430 C 0 0 0 0 0 0 0.3763 3.2046 0.7008 C 0 0 0 0 0 0 -0.0268 2.4664 -0.4290 C 0 0 0 0 0 0 0.9166 2.1276 -1.4386 C 0 0 0 0 0 0 0.5076 1.3452 -2.6296 C 0 0 0 0 0 0 -0.4028 1.6880 -3.4763 N 0 0 0 0 0 0 -0.9712 2.9183 -3.3802 N 0 0 0 0 0 0 -2.0086 3.3474 -4.1130 C 0 0 0 0 0 0 -2.5843 2.6674 -4.9589 O 0 0 0 0 0 0 -2.4986 4.7543 -3.7844 C 0 0 0 0 0 0 -2.9684 4.7958 -2.4028 N 0 0 0 0 0 0 -2.2616 5.2601 -1.3648 C 0 0 0 0 0 0 -1.0864 5.5989 -1.5024 O 0 0 0 0 0 0 -2.9355 5.2867 0.0294 C 0 0 0 0 0 0 -2.8301 6.6406 0.7430 C 0 0 0 0 0 0 -2.8535 7.8723 0.0433 C 0 0 0 0 0 0 -2.7676 9.0922 0.7416 C 0 0 0 0 0 0 -2.6645 9.0966 2.1451 C 0 0 0 0 0 0 -2.6501 7.8791 2.8507 C 0 0 0 0 0 0 -2.7342 6.6590 2.1527 C 0 0 0 0 0 0 -4.3665 4.7384 -0.0029 C 0 0 0 0 0 0 -5.4646 5.5765 -0.3063 C 0 0 0 0 0 0 -6.7697 5.0503 -0.3545 C 0 0 0 0 0 0 -6.9889 3.6835 -0.0994 C 0 0 0 0 0 0 -5.9022 2.8433 0.2076 C 0 0 0 0 0 0 -4.5968 3.3687 0.2575 C 0 0 0 0 0 0 -1.3416 2.0923 -0.5189 O 0 0 0 0 0 0 2.1165 4.3293 1.9290 O 0 0 0 0 0 0 3.0474 2.5800 -3.3006 H 0 0 0 0 0 0 4.2969 2.6296 -2.0631 H 0 0 0 0 0 0 3.4688 1.1131 -2.4012 H 0 0 0 0 0 0 3.6843 3.5784 -0.0158 H 0 0 0 0 0 0 -0.3517 3.4555 1.4571 H 0 0 0 0 0 0 1.0259 0.4008 -2.7983 H 0 0 0 0 0 0 -0.5862 3.5491 -2.6846 H 0 0 0 0 0 0 -1.7045 5.4785 -3.9757 H 0 0 0 0 0 0 -3.3248 5.0106 -4.4482 H 0 0 0 0 0 0 -3.9067 4.4688 -2.2121 H 0 0 0 0 0 0 -2.3464 4.5900 0.6262 H 0 0 0 0 0 0 -2.9339 7.8958 -1.0338 H 0 0 0 0 0 0 -2.7802 10.0263 0.1988 H 0 0 0 0 0 0 -2.5993 10.0331 2.6798 H 0 0 0 0 0 0 -2.5778 7.8814 3.9286 H 0 0 0 0 0 0 -2.7333 5.7315 2.7070 H 0 0 0 0 0 0 -5.3131 6.6285 -0.5022 H 0 0 0 0 0 0 -7.6043 5.6971 -0.5845 H 0 0 0 0 0 0 -7.9909 3.2805 -0.1352 H 0 0 0 0 0 0 -6.0701 1.7944 0.4064 H 0 0 0 0 0 0 -3.7713 2.7111 0.4928 H 0 0 0 0 0 0 -1.5266 1.6350 -1.3321 H 0 0 0 0 0 0 1.4056 4.6313 2.4736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04414120 > 26.9754 > 0.000106275 > 1 > ZINC04414120-1993 $$$$ ZINC04424454 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.1417 3.3105 -2.4947 C 0 0 0 0 0 0 -6.0897 3.4140 -1.6698 C 0 0 0 0 0 0 -5.9678 2.6811 -0.3536 C 0 0 0 0 0 0 -4.7923 1.8343 -0.3182 N 0 0 0 0 0 0 -3.4865 2.0481 0.0757 C 0 0 0 0 0 0 -2.5323 1.1358 -0.0445 N 0 0 0 0 0 0 -1.2817 1.5791 0.4152 C 0 0 0 0 0 0 -1.3370 2.8727 0.9019 C 0 0 0 0 0 0 -2.9425 3.5588 0.7687 S 0 0 0 0 0 0 -0.2908 3.7719 1.4246 C 0 0 0 0 0 0 0.8433 3.7389 0.9555 O 0 0 0 0 0 0 -0.6621 4.5660 2.4453 N 0 0 0 0 0 0 0.1008 5.5301 3.1575 C 0 0 0 0 0 0 -0.6107 6.5434 3.8383 C 0 0 0 0 0 0 0.0781 7.5238 4.5798 C 0 0 0 0 0 0 1.4822 7.4852 4.6527 C 0 0 0 0 0 0 2.2048 6.4749 3.9916 C 0 0 0 0 0 0 1.5155 5.4957 3.2484 C 0 0 0 0 0 0 2.3397 8.7458 5.5916 S 0 0 0 0 0 0 1.6485 8.9592 6.8693 O 0 0 0 0 0 0 3.7830 8.4819 5.5349 O 0 0 0 0 0 0 2.0801 10.1408 4.6585 N 0 0 0 0 0 0 -0.1460 0.6483 0.3340 C 0 0 0 0 0 0 -0.0098 -0.2048 -0.7841 C 0 0 0 0 0 0 1.0713 -1.1035 -0.8750 C 0 0 0 0 0 0 2.0287 -1.1587 0.1553 C 0 0 0 0 0 0 1.9014 -0.3162 1.2756 C 0 0 0 0 0 0 0.8185 0.5806 1.3644 C 0 0 0 0 0 0 -7.9829 2.6760 -2.2564 H 0 0 0 0 0 0 -7.1750 3.8602 -3.4240 H 0 0 0 0 0 0 -5.2657 4.0597 -1.9403 H 0 0 0 0 0 0 -6.8548 2.0693 -0.1829 H 0 0 0 0 0 0 -5.9233 3.4090 0.4576 H 0 0 0 0 0 0 -4.9168 0.9323 -0.7553 H 0 0 0 0 0 0 -1.6385 4.5084 2.6851 H 0 0 0 0 0 0 -1.6894 6.5849 3.7931 H 0 0 0 0 0 0 -0.4563 8.3070 5.0983 H 0 0 0 0 0 0 3.2828 6.4504 4.0601 H 0 0 0 0 0 0 2.0946 4.7233 2.7636 H 0 0 0 0 0 0 2.6764 10.0950 3.8354 H 0 0 0 0 0 0 2.3212 10.9488 5.2281 H 0 0 0 0 0 0 -0.7404 -0.1675 -1.5793 H 0 0 0 0 0 0 1.1652 -1.7488 -1.7363 H 0 0 0 0 0 0 2.8596 -1.8460 0.0861 H 0 0 0 0 0 0 2.6352 -0.3556 2.0675 H 0 0 0 0 0 0 0.7337 1.2180 2.2313 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04424454 > -33.8799 > 6.87956e-05 > 1 > ZINC04424454-1994 $$$$ ZINC04442057 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.9976 9.3453 -9.1947 C 0 0 0 0 0 0 -8.3648 7.9969 -8.8405 C 0 0 0 0 0 0 -8.0055 7.9971 -7.4701 O 0 0 0 0 0 0 -7.4259 6.9045 -6.9367 C 0 0 0 0 0 0 -7.1852 5.8806 -7.5792 O 0 0 0 0 0 0 -7.1061 7.0615 -5.4878 C 0 0 0 0 0 0 -6.4909 5.9952 -4.7951 C 0 0 0 0 0 0 -6.1751 6.1135 -3.4279 C 0 0 0 0 0 0 -6.4611 7.3024 -2.7257 C 0 0 0 0 0 0 -7.0867 8.3698 -3.4116 C 0 0 0 0 0 0 -7.4024 8.2502 -4.7794 C 0 0 0 0 0 0 -6.1227 7.3388 -1.3470 N 0 0 0 0 0 0 -5.9839 8.3866 -0.5160 C 0 0 0 0 0 0 -6.1679 9.5578 -0.8342 O 0 0 0 0 0 0 -5.5607 8.0317 0.9268 C 0 0 2 0 0 0 -6.4599 7.6718 1.4272 H 0 0 0 0 0 0 -5.0325 9.2397 1.7377 C 0 0 0 0 0 0 -3.6005 9.5524 1.3161 C 0 0 0 0 0 0 -3.1324 10.6795 1.4541 O 0 0 0 0 0 0 -2.8781 8.5358 0.8289 N 0 0 0 0 0 0 -3.3213 7.2205 0.7327 C 0 0 0 0 0 0 -4.5862 6.9431 0.8890 N 0 0 0 0 0 0 -2.2647 6.3353 0.4972 N 0 0 0 0 0 0 -2.4566 5.1618 -0.0131 C 0 0 0 0 0 0 -1.4084 4.2745 -0.2083 N 0 0 0 0 0 0 -0.4636 4.5046 0.0558 H 0 0 0 0 0 0 -1.6422 3.0719 -0.7630 C 0 0 0 0 0 0 -0.7003 2.0611 -1.0288 C 0 0 0 0 0 0 -1.1541 0.8612 -1.6231 C 0 0 0 0 0 0 -2.5228 0.6834 -1.9421 C 0 0 0 0 0 0 -3.4605 1.7048 -1.6710 C 0 0 0 0 0 0 -2.9863 2.8871 -1.0803 C 0 0 0 0 0 0 -3.9319 4.2831 -0.6528 S 0 0 0 0 0 0 -9.2848 9.3748 -10.2457 H 0 0 0 0 0 0 -9.8918 9.5272 -8.5980 H 0 0 0 0 0 0 -8.3008 10.1643 -9.0149 H 0 0 0 0 0 0 -7.4804 7.8227 -9.4553 H 0 0 0 0 0 0 -9.0681 7.1867 -9.0390 H 0 0 0 0 0 0 -6.2567 5.0763 -5.3145 H 0 0 0 0 0 0 -5.7036 5.2808 -2.9268 H 0 0 0 0 0 0 -7.3404 9.2912 -2.9092 H 0 0 0 0 0 0 -7.8764 9.0860 -5.2735 H 0 0 0 0 0 0 -5.8573 6.4596 -0.9262 H 0 0 0 0 0 0 -5.0357 9.0131 2.8039 H 0 0 0 0 0 0 -5.6592 10.1234 1.6062 H 0 0 0 0 0 0 -1.9201 8.7275 0.5930 H 0 0 0 0 0 0 0.3450 2.1900 -0.7886 H 0 0 0 0 0 0 -0.4488 0.0707 -1.8368 H 0 0 0 0 0 0 -2.8530 -0.2399 -2.3964 H 0 0 0 0 0 0 -4.5069 1.5834 -1.9087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 M END > ZINC04442057 > 15_S_22_13_17_16 > -38.3684 > 9.38417e-05 > 1 > 15_S_22_13_17_16 > 15_S_22_13_17_16 > ZINC04442057-1995 $$$$ ZINC04442060 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.3685 14.7438 -3.5055 C 0 0 0 0 0 0 -2.3883 13.7192 -2.9278 C 0 0 0 0 0 0 -3.0710 12.4986 -2.7010 O 0 0 0 0 0 0 -2.3987 11.4478 -2.1928 C 0 0 0 0 0 0 -1.2009 11.4824 -1.9045 O 0 0 0 0 0 0 -3.2539 10.2382 -2.0146 C 0 0 0 0 0 0 -2.6818 9.0567 -1.4931 C 0 0 0 0 0 0 -3.4628 7.8986 -1.3141 C 0 0 0 0 0 0 -4.8304 7.8953 -1.6572 C 0 0 0 0 0 0 -5.4109 9.0779 -2.1726 C 0 0 0 0 0 0 -4.6285 10.2359 -2.3512 C 0 0 0 0 0 0 -5.5476 6.6902 -1.4351 N 0 0 0 0 0 0 -6.7650 6.3010 -1.8527 C 0 0 0 0 0 0 -7.5255 6.9911 -2.5268 O 0 0 0 0 0 0 -7.2105 4.8936 -1.4220 C 0 0 1 0 0 0 -7.8903 5.0354 -0.5797 H 0 0 0 0 0 0 -7.9768 4.1802 -2.5563 C 0 0 0 0 0 0 -8.1713 2.7180 -2.1821 C 0 0 0 0 0 0 -9.1287 2.0791 -2.6099 O 0 0 0 0 0 0 -7.2486 2.1680 -1.3834 N 0 0 0 0 0 0 -6.1177 2.8245 -0.9114 C 0 0 0 0 0 0 -6.0564 4.1222 -0.9620 N 0 0 0 0 0 0 -5.1637 1.9243 -0.4238 N 0 0 0 0 0 0 -3.9893 2.2989 -0.0268 C 0 0 0 0 0 0 -3.0662 1.3845 0.4598 N 0 0 0 0 0 0 -3.2766 0.4011 0.5216 H 0 0 0 0 0 0 -1.8519 1.8027 0.8590 C 0 0 0 0 0 0 -0.8076 1.0123 1.3730 C 0 0 0 0 0 0 0.4003 1.6511 1.7365 C 0 0 0 0 0 0 0.5529 3.0513 1.5860 C 0 0 0 0 0 0 -0.5020 3.8358 1.0688 C 0 0 0 0 0 0 -1.6916 3.1792 0.7150 C 0 0 0 0 0 0 -3.1255 3.9143 0.0604 S 0 0 0 0 0 0 -4.1945 14.9267 -2.8179 H 0 0 0 0 0 0 -2.8703 15.6953 -3.6910 H 0 0 0 0 0 0 -3.7875 14.3956 -4.4499 H 0 0 0 0 0 0 -1.9667 14.0874 -1.9912 H 0 0 0 0 0 0 -1.5606 13.5576 -3.6200 H 0 0 0 0 0 0 -1.6342 9.0346 -1.2271 H 0 0 0 0 0 0 -2.9975 7.0093 -0.9139 H 0 0 0 0 0 0 -6.4569 9.1258 -2.4349 H 0 0 0 0 0 0 -5.1027 11.1213 -2.7494 H 0 0 0 0 0 0 -5.0621 5.9555 -0.9384 H 0 0 0 0 0 0 -7.4300 4.2323 -3.4991 H 0 0 0 0 0 0 -8.9476 4.6498 -2.7235 H 0 0 0 0 0 0 -7.3379 1.1865 -1.1861 H 0 0 0 0 0 0 -0.9167 -0.0560 1.4903 H 0 0 0 0 0 0 1.2166 1.0644 2.1334 H 0 0 0 0 0 0 1.4829 3.5239 1.8685 H 0 0 0 0 0 0 -0.4000 4.9041 0.9482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 M END > ZINC04442060 > 15_R_22_13_17_16 > -35.1697 > 0.000118676 > 1 > 15_R_22_13_17_16 > 15_R_22_13_17_16 > ZINC04442060-1996 $$$$ ZINC04442071 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.9188 -2.8524 -1.4398 C 0 0 0 0 0 0 -2.9298 -1.9344 -0.2144 C 0 0 0 0 0 0 -1.6044 -1.5098 0.0621 O 0 0 0 0 0 0 -1.3720 -0.6888 1.1055 C 0 0 0 0 0 0 -2.2684 -0.2804 1.8466 O 0 0 0 0 0 0 0.0750 -0.3349 1.2608 C 0 0 0 0 0 0 1.0428 -0.8652 0.3833 C 0 0 0 0 0 0 2.3534 -0.5814 0.4797 N 0 0 0 0 0 0 2.6969 0.2386 1.4579 C 0 0 0 0 0 0 1.8992 0.8033 2.3497 N 0 0 0 0 0 0 0.5953 0.5228 2.2549 C 0 0 0 0 0 0 -0.1435 1.1334 3.1854 N 0 0 0 0 0 0 4.4231 0.6274 1.6358 S 0 0 0 0 0 0 5.0819 0.1130 0.0155 C 0 0 0 0 0 0 6.5384 0.4463 -0.2215 C 0 0 0 0 0 0 7.2340 0.8911 0.8830 N 0 0 0 0 0 0 6.7543 0.9830 1.7682 H 0 0 0 0 0 0 8.5726 1.2465 0.8081 C 0 0 0 0 0 0 9.2086 1.6778 1.8543 N 0 0 0 0 0 0 8.5225 1.7867 3.0678 C 0 0 0 0 0 0 7.7498 2.9316 3.3554 C 0 0 0 0 0 0 7.0293 3.0194 4.5620 C 0 0 0 0 0 0 7.0819 1.9648 5.5070 C 0 0 0 0 0 0 7.8751 0.8363 5.2213 C 0 0 0 0 0 0 8.5943 0.7456 4.0148 C 0 0 0 0 0 0 6.4058 1.9633 6.7069 O 0 0 0 0 0 0 5.5658 3.0691 7.0033 C 0 0 0 0 0 0 9.1878 1.1133 -0.4520 N 0 0 0 0 0 0 8.4554 0.6806 -1.4361 C 0 0 0 0 0 0 7.0981 0.3251 -1.3864 N 0 0 0 0 0 0 9.0680 0.5584 -2.6474 N 0 0 0 0 0 0 -3.9264 -3.1947 -1.6761 H 0 0 0 0 0 0 -2.5284 -2.3334 -2.3155 H 0 0 0 0 0 0 -2.2994 -3.7324 -1.2654 H 0 0 0 0 0 0 -3.3371 -2.4630 0.6488 H 0 0 0 0 0 0 -3.5657 -1.0672 -0.3989 H 0 0 0 0 0 0 0.7841 -1.5364 -0.4224 H 0 0 0 0 0 0 -1.1421 0.9770 3.2409 H 0 0 0 0 0 0 0.2924 1.7039 3.8924 H 0 0 0 0 0 0 4.9476 -0.9635 -0.0957 H 0 0 0 0 0 0 4.4862 0.5857 -0.7664 H 0 0 0 0 0 0 7.7031 3.7469 2.6471 H 0 0 0 0 0 0 6.4454 3.9091 4.7395 H 0 0 0 0 0 0 7.9311 0.0311 5.9390 H 0 0 0 0 0 0 9.1975 -0.1293 3.8169 H 0 0 0 0 0 0 5.0887 2.9093 7.9701 H 0 0 0 0 0 0 6.1362 3.9967 7.0669 H 0 0 0 0 0 0 4.7751 3.1799 6.2599 H 0 0 0 0 0 0 10.0379 0.7881 -2.7822 H 0 0 0 0 0 0 8.5852 0.2316 -3.4666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04442071 > -198.469 > 0.000120543 > 1 > ZINC04442071-1997 $$$$ ZINC04443535 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0868 6.2862 -3.0552 C 0 0 0 0 0 0 -0.1096 6.7963 -1.6643 C 0 0 0 0 0 0 -0.1073 8.0778 -1.1901 C 0 0 0 0 0 0 -0.3421 8.0130 0.2095 C 0 0 0 0 0 0 -0.4817 6.7024 0.5728 C 0 0 0 0 0 0 -0.3384 5.9484 -0.5863 N 0 0 0 0 0 0 -0.4089 4.5430 -0.6590 C 0 0 0 0 0 0 0.7782 3.7853 -0.7401 C 0 0 0 0 0 0 0.7104 2.3789 -0.8135 C 0 0 0 0 0 0 -0.5471 1.7427 -0.8077 C 0 0 0 0 0 0 -1.7346 2.4955 -0.7219 C 0 0 0 0 0 0 -1.6651 3.9017 -0.6492 C 0 0 0 0 0 0 -0.6515 -0.0435 -0.8815 S 0 0 0 0 0 0 -1.4805 -0.4389 -2.0266 O 0 0 0 0 0 0 0.6905 -0.6032 -0.6764 O 0 0 0 0 0 0 -1.5373 -0.4259 0.5169 N 0 0 0 0 0 0 -0.7271 6.0683 1.9063 C 0 0 0 0 0 0 -0.4253 9.1454 1.1478 C 0 0 0 0 0 0 0.2579 10.3148 1.1751 C 0 0 0 0 0 0 0.0323 11.4097 2.0891 C 0 0 0 0 0 0 -0.8407 11.4591 3.1103 C 0 0 0 0 0 0 0.9000 12.4019 1.7410 N 0 0 0 0 0 0 1.2816 13.0342 2.4272 H 0 0 0 0 0 0 1.7121 11.9699 0.7023 N 0 0 0 0 0 0 1.3864 10.7072 0.3263 C 0 0 0 0 0 0 1.9879 10.0459 -0.5191 O 0 0 0 0 0 0 2.7308 12.8188 0.1748 C 0 0 0 0 0 0 3.0862 12.7788 -1.1946 C 0 0 0 0 0 0 4.0782 13.6394 -1.7033 C 0 0 0 0 0 0 4.7236 14.5543 -0.8509 C 0 0 0 0 0 0 4.3747 14.6080 0.5114 C 0 0 0 0 0 0 3.3822 13.7478 1.0211 C 0 0 0 0 0 0 -0.7509 5.6612 -3.3651 H 0 0 0 0 0 0 0.1678 7.1114 -3.7628 H 0 0 0 0 0 0 0.9999 5.6953 -3.1273 H 0 0 0 0 0 0 0.0454 8.9639 -1.7890 H 0 0 0 0 0 0 1.7351 4.2877 -0.7460 H 0 0 0 0 0 0 1.6128 1.7883 -0.8766 H 0 0 0 0 0 0 -2.6873 1.9858 -0.7175 H 0 0 0 0 0 0 -2.5685 4.4913 -0.5890 H 0 0 0 0 0 0 -1.8721 -1.3824 0.4236 H 0 0 0 0 0 0 -0.9218 -0.3406 1.3223 H 0 0 0 0 0 0 -0.0262 5.2532 2.0862 H 0 0 0 0 0 0 -0.6047 6.7885 2.7148 H 0 0 0 0 0 0 -1.7389 5.6675 1.9633 H 0 0 0 0 0 0 -1.2210 9.0315 1.8654 H 0 0 0 0 0 0 -1.4974 10.6340 3.3424 H 0 0 0 0 0 0 -0.9204 12.3359 3.7361 H 0 0 0 0 0 0 2.5992 12.0892 -1.8692 H 0 0 0 0 0 0 4.3423 13.5952 -2.7500 H 0 0 0 0 0 0 5.4857 15.2129 -1.2422 H 0 0 0 0 0 0 4.8715 15.3084 1.1669 H 0 0 0 0 0 0 3.1418 13.8017 2.0714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04443535 > 26.5439 > 6.19702e-05 > 1 > ZINC04443535-1998 $$$$ ZINC04443603 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -10.9134 -4.3113 4.7916 C 0 0 0 0 0 0 -10.1391 -3.1147 4.8607 C 0 0 0 0 0 0 -8.8212 -3.4489 4.7027 C 0 0 0 0 0 0 -8.7826 -4.8197 4.5399 N 0 0 0 0 0 0 -7.9373 -5.3567 4.4026 H 0 0 0 0 0 0 -10.0534 -5.3555 4.5926 C 0 0 0 0 0 0 -7.5765 -2.7007 4.6776 C 0 0 0 0 0 0 -7.5021 -1.4429 4.8399 N 0 0 0 0 0 0 -6.2516 -0.8118 4.7765 C 0 0 0 0 0 0 -5.3070 -1.0658 3.7535 C 0 0 0 0 0 0 -4.0722 -0.3878 3.7530 C 0 0 0 0 0 0 -3.7670 0.5592 4.7501 C 0 0 0 0 0 0 -4.7118 0.8307 5.7586 C 0 0 0 0 0 0 -5.9449 0.1513 5.7617 C 0 0 0 0 0 0 -6.8708 0.4108 6.7219 O 0 0 0 0 0 0 -2.9020 -0.7056 2.4395 S 0 0 0 0 0 0 -3.2025 -2.0330 1.8782 O 0 0 0 0 0 0 -1.5549 -0.3997 2.9459 O 0 0 0 0 0 0 -3.3285 0.5242 1.2134 C 0 0 0 0 0 0 -4.2813 0.2214 0.2197 C 0 0 0 0 0 0 -4.6390 1.2052 -0.7232 C 0 0 0 0 0 0 -4.0459 2.4802 -0.6586 C 0 0 0 0 0 0 -3.0848 2.7829 0.3295 C 0 0 0 0 0 0 -2.7332 1.7992 1.2767 C 0 0 0 0 0 0 -2.5029 4.0531 0.3719 N 0 0 0 0 0 0 -1.3665 4.2775 -0.1686 C 0 0 0 0 0 0 -0.5634 3.4203 -1.0407 C 0 0 0 0 0 0 0.7833 3.2655 -1.2309 C 0 0 0 0 0 0 0.9832 2.2950 -2.2583 C 0 0 0 0 0 0 -0.2463 1.8875 -2.6948 C 0 0 0 0 0 0 -1.1775 2.5865 -1.9563 N 0 0 0 0 0 0 -2.1847 2.5131 -2.0568 H 0 0 0 0 0 0 -4.3664 3.4378 -1.5680 O 0 0 0 0 0 0 -11.9878 -4.3950 4.8789 H 0 0 0 0 0 0 -10.5058 -2.1089 5.0099 H 0 0 0 0 0 0 -10.2287 -6.4175 4.4854 H 0 0 0 0 0 0 -6.6719 -3.2944 4.5125 H 0 0 0 0 0 0 -5.5140 -1.7731 2.9637 H 0 0 0 0 0 0 -2.8153 1.0709 4.7359 H 0 0 0 0 0 0 -4.4950 1.5584 6.5273 H 0 0 0 0 0 0 -7.6358 -0.1130 6.5162 H 0 0 0 0 0 0 -4.7287 -0.7615 0.1840 H 0 0 0 0 0 0 -5.3670 0.9842 -1.4905 H 0 0 0 0 0 0 -2.0048 2.0106 2.0464 H 0 0 0 0 0 0 -0.9046 5.2490 0.0264 H 0 0 0 0 0 0 1.5513 3.7914 -0.6820 H 0 0 0 0 0 0 1.9297 1.9382 -2.6399 H 0 0 0 0 0 0 -0.5412 1.1773 -3.4554 H 0 0 0 0 0 0 -4.0515 4.2730 -1.2434 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 33 49 1 0 0 0 M END > ZINC04443603 > 1.6587 > 6.1987e-05 > 1 > ZINC04443603-1999 $$$$ ZINC04443606 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9835 2.2930 -2.2550 C 0 0 0 0 0 0 0.7830 3.2647 -1.2289 C 0 0 0 0 0 0 -0.5638 3.4212 -1.0411 C 0 0 0 0 0 0 -1.1774 2.5857 -1.9554 N 0 0 0 0 0 0 -2.1845 2.5122 -2.0564 H 0 0 0 0 0 0 -0.2458 1.8854 -2.6922 C 0 0 0 0 0 0 -1.3674 4.2783 -0.1693 C 0 0 0 0 0 0 -2.5039 4.0538 0.3709 N 0 0 0 0 0 0 -3.0858 2.7836 0.3285 C 0 0 0 0 0 0 -2.7338 1.7998 1.2755 C 0 0 0 0 0 0 -3.3291 0.5247 1.2121 C 0 0 0 0 0 0 -4.2823 0.2221 0.2187 C 0 0 0 0 0 0 -4.6403 1.2061 -0.7240 C 0 0 0 0 0 0 -4.0472 2.4811 -0.6593 C 0 0 0 0 0 0 -4.3680 3.4388 -1.5684 O 0 0 0 0 0 0 -2.9022 -0.7052 2.4379 S 0 0 0 0 0 0 -3.2029 -2.0325 1.8766 O 0 0 0 0 0 0 -1.5550 -0.3992 2.9440 O 0 0 0 0 0 0 -4.0721 -0.3875 3.7518 C 0 0 0 0 0 0 -3.7666 0.5594 4.7490 C 0 0 0 0 0 0 -4.7110 0.8308 5.7579 C 0 0 0 0 0 0 -5.9440 0.1512 5.7613 C 0 0 0 0 0 0 -6.2510 -0.8118 4.7762 C 0 0 0 0 0 0 -5.3068 -1.0656 3.7527 C 0 0 0 0 0 0 -7.5015 -1.4429 4.8400 N 0 0 0 0 0 0 -7.5759 -2.7007 4.6775 C 0 0 0 0 0 0 -8.8206 -3.4490 4.7030 C 0 0 0 0 0 0 -10.1384 -3.1148 4.8616 C 0 0 0 0 0 0 -10.9128 -4.3114 4.7926 C 0 0 0 0 0 0 -10.0528 -5.3555 4.5931 C 0 0 0 0 0 0 -8.7821 -4.8197 4.5400 N 0 0 0 0 0 0 -7.9367 -5.3566 4.4022 H 0 0 0 0 0 0 -6.8696 0.4106 6.7219 O 0 0 0 0 0 0 1.9303 1.9351 -2.6349 H 0 0 0 0 0 0 1.5508 3.7904 -0.6792 H 0 0 0 0 0 0 -0.5402 1.1742 -3.4520 H 0 0 0 0 0 0 -0.9057 5.2498 0.0259 H 0 0 0 0 0 0 -2.0052 2.0111 2.0449 H 0 0 0 0 0 0 -4.7297 -0.7609 0.1830 H 0 0 0 0 0 0 -5.3686 0.9852 -1.4910 H 0 0 0 0 0 0 -4.0528 4.2739 -1.2440 H 0 0 0 0 0 0 -2.8150 1.0712 4.7345 H 0 0 0 0 0 0 -4.4940 1.5584 6.5265 H 0 0 0 0 0 0 -5.5141 -1.7728 2.9630 H 0 0 0 0 0 0 -6.6714 -3.2943 4.5119 H 0 0 0 0 0 0 -10.5051 -2.1090 5.0110 H 0 0 0 0 0 0 -11.9871 -4.3951 4.8803 H 0 0 0 0 0 0 -10.2281 -6.4175 4.4859 H 0 0 0 0 0 0 -7.6347 -0.1132 6.5164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 33 49 1 0 0 0 M END > ZINC04443606 > 1.66418 > 0.000105244 > 1 > ZINC04443606-2000 $$$$ ZINC04450543 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.4336 -7.9357 1.8466 C 0 0 0 0 0 0 -4.1603 -7.8013 2.4632 O 0 0 0 0 0 0 -3.1824 -7.0959 1.8013 C 0 0 0 0 0 0 -1.9490 -6.9502 2.4671 C 0 0 0 0 0 0 -0.8841 -6.2487 1.8719 C 0 0 0 0 0 0 -1.0519 -5.6949 0.5862 C 0 0 0 0 0 0 -2.2837 -5.8127 -0.0864 C 0 0 0 0 0 0 -3.3439 -6.5170 0.5175 C 0 0 0 0 0 0 0.0207 -4.9651 -0.0445 N 0 0 0 0 0 0 1.2783 -5.4494 -0.1741 C 0 0 0 0 0 0 2.2258 -4.6174 -0.6615 N 0 0 0 0 0 0 3.5489 -4.7417 -1.0505 C 0 0 0 0 0 0 4.1972 -3.6305 -1.0009 N 0 0 0 0 0 0 3.5427 -6.7763 -1.6128 H 0 0 0 0 0 0 5.5669 -3.6624 -1.3146 C 0 0 0 0 0 0 6.1714 -4.8161 -1.6999 C 0 0 0 0 0 0 5.4003 -6.0562 -1.8047 C 0 0 0 0 0 0 5.8486 -7.1350 -2.1709 O 0 0 0 0 0 0 4.0997 -5.9508 -1.4648 N 0 0 0 0 0 0 6.3345 -2.3662 -1.1553 C 0 0 0 0 0 0 6.5129 -1.9307 0.5964 S 0 0 0 0 0 0 7.6205 -0.5580 0.7111 C 0 0 0 0 0 0 7.9045 0.2542 -0.4080 C 0 0 0 0 0 0 8.7906 1.3425 -0.2798 C 0 0 0 0 0 0 9.3915 1.6225 0.9624 C 0 0 0 0 0 0 9.1060 0.8149 2.0796 C 0 0 0 0 0 0 8.2203 -0.2733 1.9538 C 0 0 0 0 0 0 10.4738 2.9552 1.1149 Cl 0 0 0 0 0 0 -5.8987 -6.9642 1.6736 H 0 0 0 0 0 0 -5.3652 -8.4779 0.9026 H 0 0 0 0 0 0 -6.0932 -8.5029 2.5037 H 0 0 0 0 0 0 -1.8308 -7.3766 3.4539 H 0 0 0 0 0 0 0.0386 -6.1320 2.4226 H 0 0 0 0 0 0 -2.4345 -5.3801 -1.0654 H 0 0 0 0 0 0 -4.2760 -6.5999 -0.0220 H 0 0 0 0 0 0 -0.2317 -4.1758 -0.6266 H 0 0 0 0 0 0 2.5116 -7.0598 0.2907 H 0 0 0 0 0 0 1.9988 -3.6318 -0.6392 H 0 0 0 0 0 0 7.2297 -4.8371 -1.9212 H 0 0 0 0 0 0 7.3246 -2.4553 -1.6051 H 0 0 0 0 0 0 5.8097 -1.5668 -1.6795 H 0 0 0 0 0 0 7.4508 0.0641 -1.3674 H 0 0 0 0 0 0 9.0109 1.9672 -1.1332 H 0 0 0 0 0 0 9.5676 1.0321 3.0319 H 0 0 0 0 0 0 8.0039 -0.8908 2.8133 H 0 0 0 0 0 0 1.5643 -6.7231 0.1681 N 0 3 0 0 0 0 0.8174 -7.3445 0.4633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 46 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 37 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04450543 > 18.0904 > 9.47626e-05 > 1 > ZINC04450543-2001 $$$$ ZINC04450543 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.5141 -7.9254 1.7504 C 0 0 0 0 0 0 -4.1760 -8.3409 1.9876 O 0 0 0 0 0 0 -3.1545 -7.4776 1.6656 C 0 0 0 0 0 0 -1.8439 -7.9246 1.9273 C 0 0 0 0 0 0 -0.7311 -7.1157 1.6311 C 0 0 0 0 0 0 -0.9317 -5.8448 1.0545 C 0 0 0 0 0 0 -2.2349 -5.3735 0.8023 C 0 0 0 0 0 0 -3.3427 -6.1907 1.1019 C 0 0 0 0 0 0 0.1911 -4.9891 0.7544 N 0 0 0 0 0 0 1.2735 -5.4051 0.0514 C 0 0 0 0 0 0 2.3596 -4.5844 -0.0020 N 0 0 0 0 0 0 3.6120 -4.6453 -0.6207 C 0 0 0 0 0 0 4.5558 -3.6448 -0.4561 N 0 0 0 0 0 0 4.4970 -2.7918 0.0937 H 0 0 0 0 0 0 5.7661 -3.7996 -1.1153 C 0 0 0 0 0 0 6.0021 -4.8856 -1.8815 C 0 0 0 0 0 0 4.9624 -5.9120 -2.0160 C 0 0 0 0 0 0 5.1252 -6.9144 -2.6947 O 0 0 0 0 0 0 3.7521 -5.7150 -1.3338 N 0 0 0 0 0 0 6.7764 -2.6820 -0.9099 C 0 0 0 0 0 0 6.1713 -1.3585 0.1921 S 0 0 0 0 0 0 7.4631 -0.1648 0.3966 C 0 0 0 0 0 0 8.6779 -0.2576 -0.3178 C 0 0 0 0 0 0 9.6817 0.7131 -0.1275 C 0 0 0 0 0 0 9.4768 1.7759 0.7727 C 0 0 0 0 0 0 8.2661 1.8701 1.4844 C 0 0 0 0 0 0 7.2609 0.9012 1.2960 C 0 0 0 0 0 0 10.7068 2.9608 1.0026 Cl 0 0 0 0 0 0 -5.7634 -7.0331 2.3261 H 0 0 0 0 0 0 -5.6915 -7.7345 0.6911 H 0 0 0 0 0 0 -6.1965 -8.7171 2.0600 H 0 0 0 0 0 0 -1.6988 -8.9010 2.3689 H 0 0 0 0 0 0 0.2597 -7.4807 1.8624 H 0 0 0 0 0 0 -2.4072 -4.3969 0.3729 H 0 0 0 0 0 0 -4.3311 -5.8096 0.8918 H 0 0 0 0 0 0 0.0467 -3.9925 0.8415 H 0 0 0 0 0 0 2.0950 -6.8332 -1.1180 H 0 0 0 0 0 0 2.2705 -3.7539 0.5584 H 0 0 0 0 0 0 6.9423 -5.0169 -2.3993 H 0 0 0 0 0 0 7.6916 -3.1044 -0.4908 H 0 0 0 0 0 0 7.0303 -2.2521 -1.8804 H 0 0 0 0 0 0 8.8647 -1.0576 -1.0159 H 0 0 0 0 0 0 10.6127 0.6464 -0.6719 H 0 0 0 0 0 0 8.1120 2.6874 2.1741 H 0 0 0 0 0 0 6.3351 0.9815 1.8461 H 0 0 0 0 0 0 1.2512 -6.5927 -0.5803 N 0 3 0 0 0 0 0.4591 -7.2213 -0.5966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 46 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 19 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 37 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04450543 > 7.52411 > 7.92407e-05 > 1 > ZINC04450543-2002 $$$$ ZINC04450543 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.6081 -8.3502 1.1756 C 0 0 0 0 0 0 -4.3545 -8.3615 1.8446 O 0 0 0 0 0 0 -3.3741 -7.4978 1.4138 C 0 0 0 0 0 0 -2.1562 -7.5205 2.1226 C 0 0 0 0 0 0 -1.0910 -6.6766 1.7572 C 0 0 0 0 0 0 -1.2418 -5.8052 0.6590 C 0 0 0 0 0 0 -2.4581 -5.7546 -0.0493 C 0 0 0 0 0 0 -3.5189 -6.6034 0.3236 C 0 0 0 0 0 0 -0.1706 -4.9200 0.2707 N 0 0 0 0 0 0 1.1030 -5.3315 0.0546 C 0 0 0 0 0 0 2.0353 -4.3689 -0.1701 N 0 0 0 0 0 0 3.3927 -4.4933 -0.4155 C 0 0 0 0 0 0 4.0268 -3.3426 -0.5533 N 0 0 0 0 0 0 6.7422 -7.0060 -0.8836 H 0 0 0 0 0 0 5.3549 -3.4047 -0.7717 C 0 0 0 0 0 0 6.0239 -4.6346 -0.8635 C 0 0 0 0 0 0 5.2468 -5.7820 -0.7105 C 0 0 0 0 0 0 5.8040 -7.0175 -0.7754 O 0 0 0 0 0 0 3.9260 -5.7070 -0.4902 N 0 0 0 0 0 0 6.1069 -2.0916 -0.8667 C 0 0 0 0 0 0 7.0614 -1.8491 0.6573 S 0 0 0 0 0 0 8.1546 -0.4871 0.3966 C 0 0 0 0 0 0 7.8662 0.5135 -0.5565 C 0 0 0 0 0 0 8.7599 1.5878 -0.7390 C 0 0 0 0 0 0 9.9376 1.6664 0.0290 C 0 0 0 0 0 0 10.2222 0.6718 0.9837 C 0 0 0 0 0 0 9.3303 -0.4029 1.1685 C 0 0 0 0 0 0 11.0277 2.9816 -0.1988 Cl 0 0 0 0 0 0 -6.0905 -7.3744 1.2471 H 0 0 0 0 0 0 -5.5031 -8.6265 0.1256 H 0 0 0 0 0 0 -6.2711 -9.0790 1.6421 H 0 0 0 0 0 0 -2.0489 -8.1912 2.9639 H 0 0 0 0 0 0 -0.1784 -6.7006 2.3361 H 0 0 0 0 0 0 -2.5943 -5.0816 -0.8838 H 0 0 0 0 0 0 -4.4381 -6.5507 -0.2409 H 0 0 0 0 0 0 -0.4235 -4.0088 -0.0873 H 0 0 0 0 0 0 2.3692 -6.9051 -0.1272 H 0 0 0 0 0 0 1.8109 -3.3878 -0.1241 H 0 0 0 0 0 0 7.0937 -4.6679 -1.0201 H 0 0 0 0 0 0 6.7800 -2.1149 -1.7243 H 0 0 0 0 0 0 5.4140 -1.2616 -1.0086 H 0 0 0 0 0 0 6.9649 0.4824 -1.1474 H 0 0 0 0 0 0 8.5442 2.3577 -1.4655 H 0 0 0 0 0 0 11.1247 0.7362 1.5743 H 0 0 0 0 0 0 9.5520 -1.1624 1.9043 H 0 0 0 0 0 0 1.3917 -6.6467 0.0517 N 0 3 0 0 0 0 0.7013 -7.3741 0.1829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 46 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 15 1 0 0 0 14 18 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 37 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04450543 > -77.4187 > 7.24094e-05 > 1 > ZINC04450543-2003 $$$$ ZINC04451434 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.4573 5.0168 3.8763 C 0 0 0 0 0 0 8.1564 5.1882 3.0880 C 0 0 0 0 0 0 8.3108 6.2483 2.1591 O 0 0 0 0 0 0 7.2902 6.5770 1.3593 C 0 0 0 0 0 0 6.1798 6.0337 1.3445 O 0 0 0 0 0 0 7.6319 7.7298 0.4069 C 0 0 0 0 0 0 6.5872 8.8366 0.4609 C 0 0 0 0 0 0 6.8457 10.0679 0.9735 C 0 0 0 0 0 0 5.7913 11.0870 1.0287 C 0 0 0 0 0 0 5.9419 12.2246 1.4550 O 0 0 0 0 0 0 4.5828 10.6896 0.5747 N 0 0 0 0 0 0 3.8513 11.3806 0.6330 H 0 0 0 0 0 0 4.3738 9.4004 0.0928 C 0 0 0 0 0 0 5.3080 8.5204 -0.0164 N 0 0 0 0 0 0 3.1136 8.9381 -0.2765 N 0 0 0 0 0 0 2.5737 7.6915 -0.2926 C 0 0 0 0 0 0 3.2407 6.6242 0.2171 N 0 0 0 0 0 0 2.7456 5.2714 0.2423 C 0 0 0 0 0 0 1.4708 4.9748 0.7714 C 0 0 0 0 0 0 1.0201 3.6409 0.7911 C 0 0 0 0 0 0 1.8429 2.6071 0.2976 C 0 0 0 0 0 0 1.3920 1.2711 0.3171 C 0 0 0 0 0 0 2.2193 0.2397 -0.1679 C 0 0 0 0 0 0 3.4998 0.5389 -0.6714 C 0 0 0 0 0 0 3.9570 1.8708 -0.6924 C 0 0 0 0 0 0 3.1320 2.9085 -0.2107 C 0 0 0 0 0 0 3.5847 4.2434 -0.2299 C 0 0 0 0 0 0 10.2906 4.7817 3.2136 H 0 0 0 0 0 0 9.7090 5.9258 4.4231 H 0 0 0 0 0 0 9.3688 4.2063 4.6000 H 0 0 0 0 0 0 7.3312 5.4067 3.7674 H 0 0 0 0 0 0 7.9122 4.2649 2.5604 H 0 0 0 0 0 0 7.6995 7.3401 -0.6087 H 0 0 0 0 0 0 8.6137 8.1320 0.6600 H 0 0 0 0 0 0 7.8283 10.3127 1.3534 H 0 0 0 0 0 0 2.4837 9.6876 -0.5098 H 0 0 0 0 0 0 0.8088 8.2667 -1.2652 H 0 0 0 0 0 0 4.2438 6.7664 0.3565 H 0 0 0 0 0 0 0.8405 5.7470 1.1886 H 0 0 0 0 0 0 0.0465 3.4078 1.1994 H 0 0 0 0 0 0 0.4135 1.0261 0.7050 H 0 0 0 0 0 0 1.8724 -0.7840 -0.1510 H 0 0 0 0 0 0 4.1327 -0.2562 -1.0401 H 0 0 0 0 0 0 4.9432 2.0849 -1.0791 H 0 0 0 0 0 0 4.5728 4.4682 -0.6070 H 0 0 0 0 0 0 1.3455 7.5317 -0.8243 N 0 3 0 0 0 0 0.9655 6.5924 -0.8809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 46 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 37 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04451434 > 25.2534 > 6.58045e-05 > 1 > ZINC04451434-2004 $$$$ ZINC04451434 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.4453 3.9788 2.2553 C 0 0 0 0 0 0 8.0012 5.1602 3.1275 C 0 0 0 0 0 0 8.2470 6.3975 2.4709 O 0 0 0 0 0 0 7.3354 6.9267 1.6475 C 0 0 0 0 0 0 6.2490 6.4162 1.3396 O 0 0 0 0 0 0 7.7886 8.2657 1.0411 C 0 0 0 0 0 0 6.6156 9.2144 0.8042 C 0 0 0 0 0 0 6.4507 10.3930 1.4489 C 0 0 0 0 0 0 5.2334 11.1866 1.2053 C 0 0 0 0 0 0 5.1036 12.3129 1.6600 O 0 0 0 0 0 0 4.1960 10.5798 0.4717 N 0 0 0 0 0 0 5.8601 7.9324 -0.6173 H 0 0 0 0 0 0 4.4453 9.4414 -0.0723 C 0 0 0 0 0 0 5.6548 8.7744 -0.0955 N 0 0 0 0 0 0 3.2917 8.8843 -0.5865 N 0 0 0 0 0 0 2.7770 7.6328 -0.5514 C 0 0 0 0 0 0 3.3667 6.6532 0.1872 N 0 0 0 0 0 0 2.8876 5.2953 0.2654 C 0 0 0 0 0 0 1.5423 5.0182 0.5914 C 0 0 0 0 0 0 1.1099 3.6810 0.6781 C 0 0 0 0 0 0 2.0185 2.6258 0.4548 C 0 0 0 0 0 0 1.5857 1.2868 0.5426 C 0 0 0 0 0 0 2.4971 0.2348 0.3281 C 0 0 0 0 0 0 3.8436 0.5168 0.0276 C 0 0 0 0 0 0 4.2831 1.8518 -0.0602 C 0 0 0 0 0 0 3.3743 2.9099 0.1511 C 0 0 0 0 0 0 3.8087 4.2480 0.0646 C 0 0 0 0 0 0 7.8804 3.9334 1.3243 H 0 0 0 0 0 0 9.5043 4.0522 2.0059 H 0 0 0 0 0 0 8.2943 3.0352 2.7802 H 0 0 0 0 0 0 8.5656 5.1540 4.0604 H 0 0 0 0 0 0 6.9493 5.0642 3.4017 H 0 0 0 0 0 0 8.3142 8.0775 0.1046 H 0 0 0 0 0 0 8.5070 8.7354 1.7152 H 0 0 0 0 0 0 7.1803 10.7578 2.1592 H 0 0 0 0 0 0 2.6538 9.6374 -0.8038 H 0 0 0 0 0 0 1.1937 8.0738 -1.8362 H 0 0 0 0 0 0 4.2805 6.8311 0.5970 H 0 0 0 0 0 0 0.8382 5.8100 0.8053 H 0 0 0 0 0 0 0.0815 3.4636 0.9320 H 0 0 0 0 0 0 0.5563 1.0551 0.7768 H 0 0 0 0 0 0 2.1633 -0.7912 0.3968 H 0 0 0 0 0 0 4.5395 -0.2946 -0.1342 H 0 0 0 0 0 0 5.3200 2.0510 -0.2898 H 0 0 0 0 0 0 4.8459 4.4562 -0.1567 H 0 0 0 0 0 0 1.6656 7.3782 -1.2703 N 0 3 0 0 0 0 1.2811 6.4395 -1.2854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 35 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 46 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 37 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04451434 > 35.995 > 8.51802e-05 > 1 > ZINC04451434-2005 $$$$ ZINC04451434 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 9.2067 5.3193 4.2103 C 0 0 0 0 0 0 8.1372 5.1976 3.1220 C 0 0 0 0 0 0 8.2617 6.2869 2.2218 O 0 0 0 0 0 0 7.4188 6.3819 1.1824 C 0 0 0 0 0 0 6.4986 5.5977 0.9318 O 0 0 0 0 0 0 7.7021 7.6009 0.2954 C 0 0 0 0 0 0 6.6422 8.6947 0.3779 C 0 0 0 0 0 0 6.9721 10.0344 0.6445 C 0 0 0 0 0 0 5.9188 10.9567 0.6487 C 0 0 0 0 0 0 6.1494 12.2720 0.8924 O 0 0 0 0 0 0 4.6543 10.5734 0.4146 N 0 0 0 0 0 0 7.0552 12.4879 1.0437 H 0 0 0 0 0 0 4.4433 9.2933 0.1818 C 0 0 0 0 0 0 5.3652 8.3426 0.1279 N 0 0 0 0 0 0 3.1223 8.9417 -0.0400 N 0 0 0 0 0 0 2.5781 7.6973 -0.0532 C 0 0 0 0 0 0 3.2795 6.5932 0.3057 N 0 0 0 0 0 0 2.7749 5.2436 0.3133 C 0 0 0 0 0 0 1.5683 4.9247 0.9729 C 0 0 0 0 0 0 1.1069 3.5943 0.9734 C 0 0 0 0 0 0 1.8534 2.5849 0.3307 C 0 0 0 0 0 0 1.3922 1.2524 0.3310 C 0 0 0 0 0 0 2.1442 0.2448 -0.3037 C 0 0 0 0 0 0 3.3600 0.5646 -0.9382 C 0 0 0 0 0 0 3.8272 1.8932 -0.9411 C 0 0 0 0 0 0 3.0769 2.9072 -0.3098 C 0 0 0 0 0 0 3.5398 4.2387 -0.3107 C 0 0 0 0 0 0 10.2088 5.3030 3.7810 H 0 0 0 0 0 0 9.0955 6.2475 4.7711 H 0 0 0 0 0 0 9.1353 4.4926 4.9175 H 0 0 0 0 0 0 7.1426 5.1973 3.5707 H 0 0 0 0 0 0 8.2544 4.2557 2.5836 H 0 0 0 0 0 0 7.7784 7.2632 -0.7378 H 0 0 0 0 0 0 8.6747 8.0149 0.5617 H 0 0 0 0 0 0 7.9958 10.3310 0.8291 H 0 0 0 0 0 0 2.5701 9.7809 -0.1127 H 0 0 0 0 0 0 0.7213 8.3594 -0.7350 H 0 0 0 0 0 0 4.2933 6.7417 0.3106 H 0 0 0 0 0 0 1.0012 5.6772 1.5020 H 0 0 0 0 0 0 0.1852 3.3452 1.4804 H 0 0 0 0 0 0 0.4632 0.9920 0.8179 H 0 0 0 0 0 0 1.7894 -0.7763 -0.3016 H 0 0 0 0 0 0 3.9355 -0.2122 -1.4220 H 0 0 0 0 0 0 4.7631 2.1237 -1.4295 H 0 0 0 0 0 0 4.4789 4.4790 -0.7894 H 0 0 0 0 0 0 1.2898 7.5774 -0.4379 N 0 3 0 0 0 0 0.8821 6.6521 -0.5090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 35 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 46 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 37 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04451434 > -56.045 > 0.000111841 > 1 > ZINC04451434-2006 $$$$ ZINC04455862 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.3776 5.2755 -4.2988 C 0 0 0 0 0 0 5.7021 5.9260 -3.0925 C 0 0 0 0 0 0 5.1929 5.4427 -1.8715 C 0 0 0 0 0 0 4.3574 4.3058 -1.8530 C 0 0 0 0 0 0 4.0316 3.6587 -3.0636 C 0 0 0 0 0 0 4.5415 4.1423 -4.2842 C 0 0 0 0 0 0 3.7998 3.7856 -0.5410 C 0 0 0 0 0 0 2.3975 4.1355 -0.4036 N 0 0 0 0 0 0 1.9382 5.4198 -0.1377 C 0 0 0 0 0 0 0.5682 5.4077 -0.0762 C 0 0 0 0 0 0 0.1422 4.0601 -0.3191 C 0 0 0 0 0 0 1.3144 3.2718 -0.5255 C 0 0 0 0 0 0 1.2339 1.8909 -0.7950 C 0 0 0 0 0 0 -0.0239 1.2642 -0.8622 C 0 0 0 0 0 0 -1.1934 2.0205 -0.6606 C 0 0 0 0 0 0 -1.1092 3.4020 -0.3929 C 0 0 0 0 0 0 -0.3604 6.5274 0.1787 C 0 0 0 0 0 0 -0.0958 7.8326 0.4110 C 0 0 0 0 0 0 1.2406 8.3327 0.3965 C 0 0 0 0 0 0 2.3199 8.7524 0.3619 N 0 0 0 0 0 0 -1.2137 8.7806 0.6076 C 0 0 0 0 0 0 -1.1937 9.8727 1.5382 C 0 0 0 0 0 0 -2.4298 10.4447 1.3857 C 0 0 0 0 0 0 -3.1271 9.7019 0.4539 N 0 0 0 0 0 0 -2.3856 8.6801 -0.0122 N 0 0 0 0 0 0 -4.4747 9.8913 -0.0551 C 0 0 0 0 0 0 -4.4873 10.8321 -1.2667 C 0 0 0 0 0 0 -5.8230 11.1095 -1.6390 O 0 0 0 0 0 0 -3.0283 11.5510 1.9803 N 0 0 0 0 0 0 -0.1685 10.2771 2.4316 C 0 0 0 0 0 0 0.6658 10.6053 3.1624 N 0 0 0 0 0 0 5.7670 5.6480 -5.2352 H 0 0 0 0 0 0 6.3396 6.7983 -3.1036 H 0 0 0 0 0 0 5.4430 5.9522 -0.9519 H 0 0 0 0 0 0 3.3827 2.7946 -3.0585 H 0 0 0 0 0 0 4.2877 3.6460 -5.2096 H 0 0 0 0 0 0 4.3510 4.2025 0.3029 H 0 0 0 0 0 0 3.9210 2.7036 -0.4898 H 0 0 0 0 0 0 2.6564 6.2197 -0.0280 H 0 0 0 0 0 0 2.1305 1.3123 -0.9526 H 0 0 0 0 0 0 -0.0931 0.2051 -1.0694 H 0 0 0 0 0 0 -2.1604 1.5392 -0.7137 H 0 0 0 0 0 0 -2.0153 3.9691 -0.2446 H 0 0 0 0 0 0 -1.4026 6.2415 0.1762 H 0 0 0 0 0 0 -4.8949 8.9205 -0.3218 H 0 0 0 0 0 0 -5.0980 10.2877 0.7467 H 0 0 0 0 0 0 -3.9802 11.7692 -1.0322 H 0 0 0 0 0 0 -3.9567 10.3750 -2.1036 H 0 0 0 0 0 0 -5.8221 11.6161 -2.4386 H 0 0 0 0 0 0 -2.5692 12.1188 2.6798 H 0 0 0 0 0 0 -3.9764 11.8384 1.7811 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 3 0 0 0 M END > ZINC04455862 > 39.6881 > 6.00804e-05 > 1 > ZINC04455862-2007 $$$$ ZINC04459964 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 -4.2996 7.6965 10.4476 C 0 0 0 0 0 0 -4.2339 6.3059 10.7225 C 0 0 0 0 0 0 -3.7811 5.3972 9.7372 C 0 0 0 0 0 0 -3.4055 5.9300 8.4925 C 0 0 0 0 0 0 -3.4680 7.2792 8.2204 C 0 0 0 0 0 0 -3.9143 8.2031 9.1831 C 0 0 0 0 0 0 -2.9979 7.4455 6.8275 C 0 0 0 0 0 0 -2.6626 6.3321 6.2538 N 0 0 0 0 0 0 -2.9069 5.3342 7.2749 C 0 0 0 0 0 0 -2.6978 4.0776 7.0968 N 0 0 0 0 0 0 -2.2338 3.7123 5.8798 N 0 0 0 0 0 0 -1.9481 2.4597 5.5046 C 0 0 0 0 0 0 -2.1429 1.4686 6.2093 O 0 0 0 0 0 0 -1.4304 2.3211 4.1015 C 0 0 0 0 0 0 -1.7795 1.1889 3.3344 C 0 0 0 0 0 0 -1.3014 1.0419 2.0179 C 0 0 0 0 0 0 -0.4537 2.0205 1.4591 C 0 0 0 0 0 0 -0.0843 3.1439 2.2275 C 0 0 0 0 0 0 -0.5677 3.2929 3.5420 C 0 0 0 0 0 0 0.0628 1.8615 0.0377 C 0 0 0 0 0 0 -0.6709 2.5577 -1.0256 N 0 0 0 0 0 0 -0.2825 2.4346 -2.3914 C 0 0 0 0 0 0 0.7591 1.7252 -3.0264 C 0 0 0 0 0 0 0.8835 1.8065 -4.4377 C 0 0 0 0 0 0 -0.0172 2.5846 -5.2141 C 0 0 0 0 0 0 -1.0644 3.2997 -4.5911 C 0 0 0 0 0 0 -1.1251 3.1732 -3.2033 C 0 0 0 0 0 0 -2.0416 3.7625 -2.3655 C 0 0 0 0 0 0 -3.0323 4.5832 -2.9380 C 0 0 0 0 0 0 -3.0332 4.7585 -4.3466 C 0 0 0 0 0 0 -2.0596 4.1238 -5.1662 C 0 0 0 0 0 0 -1.7596 3.3753 -0.9549 C 0 0 0 0 0 0 -2.4057 3.7604 0.0186 O 0 0 0 0 0 0 -2.9553 8.7022 6.2679 N 0 0 0 0 0 0 -4.6482 8.3753 11.2129 H 0 0 0 0 0 0 -4.5321 5.9353 11.6929 H 0 0 0 0 0 0 -3.7229 4.3344 9.9245 H 0 0 0 0 0 0 -3.9621 9.2595 8.9681 H 0 0 0 0 0 0 -2.1152 4.4841 5.2380 H 0 0 0 0 0 0 -2.4264 0.4337 3.7593 H 0 0 0 0 0 0 -1.5922 0.1750 1.4425 H 0 0 0 0 0 0 0.5653 3.8993 1.8097 H 0 0 0 0 0 0 -0.2658 4.1563 4.1172 H 0 0 0 0 0 0 0.0875 0.7989 -0.2063 H 0 0 0 0 0 0 1.0990 2.1998 0.0115 H 0 0 0 0 0 0 1.4534 1.1280 -2.4533 H 0 0 0 0 0 0 1.6778 1.2663 -4.9325 H 0 0 0 0 0 0 0.0994 2.6291 -6.2871 H 0 0 0 0 0 0 -3.7706 5.0632 -2.3113 H 0 0 0 0 0 0 -3.7866 5.3841 -4.8031 H 0 0 0 0 0 0 -2.0816 4.2726 -6.2358 H 0 0 0 0 0 0 -2.6586 8.8559 5.3160 H 0 0 0 0 0 0 -3.2372 9.5444 6.7430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 32 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC04459964 > 61.961 > 8.349e-05 > 1 > ZINC04459964-2008 $$$$ ZINC04460532 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.6729 8.3036 1.2451 C 0 0 0 0 0 0 0.4482 7.5885 1.3132 O 0 0 0 0 0 0 -0.7179 8.3052 1.4910 C 0 0 0 0 0 0 -0.7648 9.6969 1.7519 C 0 0 0 0 0 0 -2.0012 10.3436 1.9452 C 0 0 0 0 0 0 -3.1995 9.6077 1.8915 C 0 0 0 0 0 0 -3.1626 8.2249 1.6337 C 0 0 0 0 0 0 -1.9259 7.5788 1.4162 C 0 0 0 0 0 0 -1.8318 6.2567 1.1821 N 0 0 0 0 0 0 -2.5101 5.3082 0.4269 C 0 0 0 0 0 0 -2.2040 4.0572 0.2857 N 0 0 0 0 0 0 -1.0990 3.4444 0.8963 C 0 0 0 0 0 0 -0.9628 2.1030 0.5487 N 0 0 0 0 0 0 -1.6448 1.7192 -0.0818 H 0 0 0 0 0 0 0.0097 1.2805 0.9843 C 0 0 0 0 0 0 0.0541 0.1047 0.6311 O 0 0 0 0 0 0 0.9676 1.8997 1.8906 C 0 0 0 0 0 0 0.8320 3.2016 2.2232 C 0 0 0 0 0 0 -0.2251 3.9594 1.7131 N 0 0 0 0 0 0 1.7832 3.9027 3.1682 C 0 0 0 0 0 0 3.0809 4.7909 2.2643 S 0 0 0 0 0 0 3.6727 5.8390 3.5495 C 0 0 0 0 0 0 4.1333 7.0691 3.2997 N 0 0 0 0 0 0 4.5431 7.6709 4.4833 C 0 0 0 0 0 0 5.0777 8.9693 4.6250 C 0 0 0 0 0 0 5.4560 9.4721 5.8857 C 0 0 0 0 0 0 5.3031 8.6754 7.0364 C 0 0 0 0 0 0 4.7734 7.3757 6.9274 C 0 0 0 0 0 0 4.3988 6.8838 5.6631 C 0 0 0 0 0 0 3.7211 5.3155 5.2419 S 0 0 0 0 0 0 -3.6058 5.7848 -0.2497 N 0 0 0 0 0 0 1.6518 9.0631 0.4627 H 0 0 0 0 0 0 1.9121 8.7727 2.2002 H 0 0 0 0 0 0 2.4797 7.6116 1.0050 H 0 0 0 0 0 0 0.1354 10.2882 1.8165 H 0 0 0 0 0 0 -2.0285 11.4047 2.1467 H 0 0 0 0 0 0 -4.1465 10.1011 2.0563 H 0 0 0 0 0 0 -4.0840 7.6614 1.6200 H 0 0 0 0 0 0 -0.8964 5.9831 1.4759 H 0 0 0 0 0 0 1.7825 1.3092 2.2833 H 0 0 0 0 0 0 1.2164 4.6108 3.7748 H 0 0 0 0 0 0 2.2361 3.1818 3.8499 H 0 0 0 0 0 0 5.1968 9.5776 3.7419 H 0 0 0 0 0 0 5.8649 10.4696 5.9690 H 0 0 0 0 0 0 5.5952 9.0635 8.0036 H 0 0 0 0 0 0 4.6539 6.7559 7.8043 H 0 0 0 0 0 0 -4.1622 5.2035 -0.8577 H 0 0 0 0 0 0 -3.8540 6.7612 -0.2895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC04460532 > -58.9222 > 5.65551e-05 > 1 > ZINC04460532-2009 $$$$ ZINC04463416 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 12.8202 -2.4546 0.7085 C 0 0 0 0 0 0 11.8829 -3.6682 0.8327 C 0 0 1 0 0 0 12.1182 -4.3476 0.0105 H 0 0 0 0 0 0 12.0708 -4.4287 2.1640 C 0 0 0 0 0 0 12.6392 -3.8819 3.1086 O 0 0 0 0 0 0 11.5787 -5.6791 2.2015 N 0 0 0 0 0 0 11.5865 -6.6225 3.2621 C 0 0 0 0 0 0 12.5130 -6.5916 4.3313 C 0 0 0 0 0 0 12.4689 -7.5748 5.3393 C 0 0 0 0 0 0 11.4992 -8.6023 5.2967 C 0 0 0 0 0 0 10.5965 -8.6477 4.2139 C 0 0 0 0 0 0 10.6387 -7.6653 3.2055 C 0 0 0 0 0 0 11.4456 -9.6629 6.3566 C 0 0 0 0 0 0 11.0784 -10.8068 6.1178 O 0 0 0 0 0 0 11.7477 -9.2730 7.5879 N 0 0 0 0 0 0 10.5418 -3.1904 0.7132 O 0 0 0 0 0 0 9.5275 -4.0054 0.3453 C 0 0 0 0 0 0 9.6816 -5.2028 0.0900 O 0 0 0 0 0 0 8.2101 -3.3109 0.2877 C 0 0 0 0 0 0 7.0626 -4.0359 -0.1066 C 0 0 0 0 0 0 5.8034 -3.4075 -0.1702 C 0 0 0 0 0 0 5.6729 -2.0417 0.1545 C 0 0 0 0 0 0 6.8112 -1.3144 0.5577 C 0 0 0 0 0 0 8.0713 -1.9418 0.6214 C 0 0 0 0 0 0 4.3153 -1.3633 0.1084 C 0 0 0 0 0 0 3.4479 -1.9632 -0.8458 O 0 0 0 0 0 0 2.1759 -1.4530 -0.9870 C 0 0 0 0 0 0 1.3489 -2.0656 -1.9499 C 0 0 0 0 0 0 0.0327 -1.6131 -2.1647 C 0 0 0 0 0 0 -0.4718 -0.5361 -1.4127 C 0 0 0 0 0 0 0.3428 0.0851 -0.4476 C 0 0 0 0 0 0 1.6596 -0.3684 -0.2336 C 0 0 0 0 0 0 13.8642 -2.7524 0.8118 H 0 0 0 0 0 0 12.7067 -1.9697 -0.2607 H 0 0 0 0 0 0 12.6104 -1.7122 1.4797 H 0 0 0 0 0 0 11.0392 -5.9385 1.3841 H 0 0 0 0 0 0 13.2751 -5.8289 4.3916 H 0 0 0 0 0 0 13.1980 -7.5387 6.1349 H 0 0 0 0 0 0 9.8655 -9.4426 4.1593 H 0 0 0 0 0 0 9.9313 -7.7208 2.3902 H 0 0 0 0 0 0 11.9777 -8.3097 7.7629 H 0 0 0 0 0 0 11.6888 -9.9549 8.3258 H 0 0 0 0 0 0 7.1419 -5.0831 -0.3637 H 0 0 0 0 0 0 4.9353 -3.9766 -0.4714 H 0 0 0 0 0 0 6.7215 -0.2699 0.8191 H 0 0 0 0 0 0 8.9260 -1.3578 0.9320 H 0 0 0 0 0 0 4.4573 -0.3092 -0.1358 H 0 0 0 0 0 0 3.8770 -1.4249 1.1056 H 0 0 0 0 0 0 1.7322 -2.8925 -2.5297 H 0 0 0 0 0 0 -0.5880 -2.0936 -2.9068 H 0 0 0 0 0 0 -1.4815 -0.1874 -1.5759 H 0 0 0 0 0 0 -0.0428 0.9120 0.1308 H 0 0 0 0 0 0 2.2519 0.1338 0.5153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04463416 > 2_S_16_4_1_3 > -19.3953 > 0.000121016 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04463416-2010 $$$$ ZINC04464072 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -8.3651 1.0317 0.2498 C 0 0 0 0 0 0 -8.1353 -0.1716 -0.4408 C 0 0 0 0 0 0 -9.2169 -0.8802 -0.9955 C 0 0 0 0 0 0 -10.5320 -0.3965 -0.8536 C 0 0 0 0 0 0 -10.7717 0.8186 -0.1575 C 0 0 0 0 0 0 -9.6778 1.5204 0.3935 C 0 0 0 0 0 0 -12.1261 1.3733 0.0511 C 0 0 0 0 0 0 -12.9971 1.6210 -0.8677 N 0 0 0 0 0 0 -12.6568 1.4711 -2.1731 N 0 0 0 0 0 0 -13.3997 1.8815 -3.2117 C 0 0 0 0 0 0 -14.5403 2.3231 -3.0975 O 0 0 0 0 0 0 -12.7572 1.7900 -4.6004 C 0 0 0 0 0 0 -10.9564 1.4722 -4.6040 S 0 0 0 0 0 0 -10.3076 3.0570 -3.9614 C 0 0 0 0 0 0 -8.9622 2.9236 -3.2465 C 0 0 0 0 0 0 -8.6793 3.6882 -2.3262 O 0 0 0 0 0 0 -8.1482 1.9452 -3.6677 N 0 0 0 0 0 0 -6.9657 1.6465 -3.0853 N 0 0 0 0 0 0 -6.3196 0.6292 -3.5317 C 0 0 0 0 0 0 -5.0536 0.1593 -2.9306 C 0 0 0 0 0 0 -4.3679 -0.8818 -3.5972 C 0 0 0 0 0 0 -3.1614 -1.3979 -3.0862 C 0 0 0 0 0 0 -2.6251 -0.8786 -1.8946 C 0 0 0 0 0 0 -3.2968 0.1549 -1.2171 C 0 0 0 0 0 0 -4.5030 0.6774 -1.7231 C 0 0 0 0 0 0 -5.1057 1.6739 -1.0078 O 0 0 0 0 0 0 -11.5502 -1.1327 -1.3924 O 0 0 0 0 0 0 -7.5326 1.5823 0.6660 H 0 0 0 0 0 0 -7.1270 -0.5456 -0.5478 H 0 0 0 0 0 0 -9.0380 -1.8058 -1.5231 H 0 0 0 0 0 0 -9.8369 2.4496 0.9223 H 0 0 0 0 0 0 -12.4026 1.6051 1.0803 H 0 0 0 0 0 0 -11.7297 1.1082 -2.3603 H 0 0 0 0 0 0 -12.9627 2.7106 -5.1474 H 0 0 0 0 0 0 -13.2527 0.9848 -5.1430 H 0 0 0 0 0 0 -11.0133 3.4925 -3.2538 H 0 0 0 0 0 0 -10.2097 3.7693 -4.7808 H 0 0 0 0 0 0 -8.4664 1.3340 -4.4073 H 0 0 0 0 0 0 -6.7089 0.0719 -4.3855 H 0 0 0 0 0 0 -4.7629 -1.2963 -4.5135 H 0 0 0 0 0 0 -2.6473 -2.1926 -3.6079 H 0 0 0 0 0 0 -1.6999 -1.2711 -1.4978 H 0 0 0 0 0 0 -2.8852 0.5523 -0.3004 H 0 0 0 0 0 0 -5.8726 2.0122 -1.4627 H 0 0 0 0 0 0 -12.4096 -0.7859 -1.1843 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04464072 > 29.8141 > 8.08726e-05 > 1 > ZINC04464072-2011 $$$$ ZINC04464117 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.1060 11.3561 -0.8748 C 0 0 0 0 0 0 11.4650 11.6920 -0.7393 C 0 0 0 0 0 0 11.8308 12.9304 -0.1798 C 0 0 0 0 0 0 10.8411 13.8358 0.2563 C 0 0 0 0 0 0 9.4684 13.4959 0.1440 C 0 0 0 0 0 0 9.1147 12.2564 -0.4408 C 0 0 0 0 0 0 8.4186 14.4386 0.5941 C 0 0 0 0 0 0 7.3842 14.1455 1.3089 N 0 0 0 0 0 0 7.2668 12.9034 1.8429 N 0 0 0 0 0 0 6.2101 12.4677 2.5436 C 0 0 0 0 0 0 5.1777 13.1130 2.7133 O 0 0 0 0 0 0 6.3333 11.0643 3.0636 C 0 0 0 0 0 0 5.1982 10.2265 3.0960 C 0 0 0 0 0 0 5.2827 8.9135 3.6058 C 0 0 0 0 0 0 6.5271 8.4339 4.0745 C 0 0 0 0 0 0 7.6745 9.2603 4.0621 C 0 0 0 0 0 0 7.5642 10.5777 3.5611 C 0 0 0 0 0 0 8.9686 8.7541 4.5639 N 0 3 0 0 0 0 9.9623 9.4578 4.4139 O 0 0 0 0 0 0 8.9865 7.6532 5.1054 O 0 5 0 0 0 0 4.0681 8.0317 3.5986 C 0 0 0 0 0 0 3.2557 8.0835 2.6775 O 0 0 0 0 0 0 3.9228 7.2471 4.6773 N 0 0 0 0 0 0 2.8984 6.3771 4.8430 N 0 0 0 0 0 0 2.8590 5.7001 5.9352 C 0 0 0 0 0 0 1.7965 4.7173 6.2400 C 0 0 0 0 0 0 1.8829 4.0388 7.4777 C 0 0 0 0 0 0 0.9164 3.0852 7.8514 C 0 0 0 0 0 0 -0.1544 2.7964 6.9874 C 0 0 0 0 0 0 -0.2556 3.4623 5.7528 C 0 0 0 0 0 0 0.7070 4.4177 5.3720 C 0 0 0 0 0 0 0.5412 5.0236 4.1586 O 0 0 0 0 0 0 11.2328 15.0307 0.7934 O 0 0 0 0 0 0 9.8233 10.4125 -1.3203 H 0 0 0 0 0 0 12.2280 11.0035 -1.0741 H 0 0 0 0 0 0 12.8790 13.1760 -0.0916 H 0 0 0 0 0 0 8.0736 11.9972 -0.5749 H 0 0 0 0 0 0 8.5450 15.4804 0.2973 H 0 0 0 0 0 0 8.0543 12.2912 1.7005 H 0 0 0 0 0 0 4.2500 10.5966 2.7246 H 0 0 0 0 0 0 6.6134 7.4187 4.4348 H 0 0 0 0 0 0 8.4341 11.2194 3.5718 H 0 0 0 0 0 0 4.5969 7.3024 5.4242 H 0 0 0 0 0 0 3.6373 5.8425 6.6869 H 0 0 0 0 0 0 2.6969 4.2444 8.1577 H 0 0 0 0 0 0 0.9961 2.5752 8.8009 H 0 0 0 0 0 0 -0.8993 2.0660 7.2685 H 0 0 0 0 0 0 -1.0791 3.2407 5.0891 H 0 0 0 0 0 0 1.2247 5.6634 3.9832 H 0 0 0 0 0 0 12.1691 15.1534 0.8262 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04464117 > 50.4536 > 6.79215e-05 > 1 > ZINC04464117-2012 $$$$ ZINC04464162 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0042 1.5767 0.8589 C 0 0 0 0 0 0 0.0421 0.0841 0.6068 C 0 0 0 0 0 0 -0.4031 -0.4404 -0.6236 C 0 0 0 0 0 0 -0.3573 -1.8281 -0.8580 C 0 0 0 0 0 0 0.1341 -2.7025 0.1343 C 0 0 0 0 0 0 0.5832 -2.1743 1.3629 C 0 0 0 0 0 0 0.5370 -0.7867 1.5987 C 0 0 0 0 0 0 0.1745 -4.2019 -0.1206 C 0 0 0 0 0 0 -1.1475 -4.8174 -0.2116 N 0 0 0 0 0 0 -2.0072 -5.0966 0.8317 C 0 0 0 0 0 0 -3.2105 -5.4222 0.3490 C 0 0 0 0 0 0 -3.1560 -5.3816 -1.0247 N 0 0 0 0 0 0 -3.9809 -5.2938 -1.5919 H 0 0 0 0 0 0 -1.8718 -4.9862 -1.3900 C 0 0 0 0 0 0 -1.4169 -4.7671 -2.5792 N 0 0 0 0 0 0 -2.2895 -5.1236 -3.5556 N 0 0 0 0 0 0 -2.0401 -4.8381 -4.9006 C 0 0 0 0 0 0 -0.9644 -4.1464 -5.3214 C 0 0 0 0 0 0 -3.0177 -5.4083 -5.8449 C 0 0 0 0 0 0 -4.4031 -5.3091 -5.5908 C 0 0 0 0 0 0 -5.3396 -5.8443 -6.4977 C 0 0 0 0 0 0 -4.9105 -6.4879 -7.6814 C 0 0 0 0 0 0 -3.5231 -6.5792 -7.9377 C 0 0 0 0 0 0 -2.5878 -6.0419 -7.0307 C 0 0 0 0 0 0 -5.8921 -7.0508 -8.6318 N 0 3 0 0 0 0 -5.4701 -7.5866 -9.6516 O 0 0 0 0 0 0 -7.0839 -6.9582 -8.3548 O 0 5 0 0 0 0 -4.3051 -5.7244 1.1397 N 0 0 0 0 0 0 -4.1437 -5.6878 2.5445 C 0 0 0 0 0 0 -5.0586 -5.9334 3.3262 O 0 0 0 0 0 0 -2.8798 -5.3613 3.0374 N 0 0 0 0 0 0 -2.7697 -5.3445 4.0383 H 0 0 0 0 0 0 -1.7518 -5.0570 2.2716 C 0 0 0 0 0 0 -0.6841 -4.8118 2.8290 O 0 0 0 0 0 0 -5.6075 -6.0774 0.6478 C 0 0 0 0 0 0 0.9303 2.0400 0.5420 H 0 0 0 0 0 0 -0.8226 2.0398 0.3070 H 0 0 0 0 0 0 -0.1514 1.7881 1.9184 H 0 0 0 0 0 0 -0.7807 0.2167 -1.3936 H 0 0 0 0 0 0 -0.7015 -2.2217 -1.8042 H 0 0 0 0 0 0 0.9597 -2.8318 2.1336 H 0 0 0 0 0 0 0.8830 -0.3961 2.5448 H 0 0 0 0 0 0 0.7308 -4.3757 -1.0431 H 0 0 0 0 0 0 0.7548 -4.6989 0.6569 H 0 0 0 0 0 0 -2.9867 -5.8135 -3.3045 H 0 0 0 0 0 0 -0.7920 -3.9578 -6.3701 H 0 0 0 0 0 0 -0.2375 -3.7524 -4.6264 H 0 0 0 0 0 0 -4.7526 -4.8021 -4.7033 H 0 0 0 0 0 0 -6.3953 -5.7535 -6.2859 H 0 0 0 0 0 0 -3.1703 -7.0651 -8.8362 H 0 0 0 0 0 0 -1.5318 -6.1280 -7.2433 H 0 0 0 0 0 0 -5.8565 -7.0587 1.0567 H 0 0 0 0 0 0 -6.3027 -5.3097 0.9929 H 0 0 0 0 0 0 -5.5742 -6.1138 -0.4396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04464162 > -21.2221 > 6.97404e-05 > 1 > ZINC04464162-2013 $$$$ ZINC04464349 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.0846 -1.2677 -1.2686 C 0 0 0 0 0 0 9.5471 -1.0662 -0.9013 C 0 0 0 0 0 0 10.1480 -1.9561 0.0156 C 0 0 0 0 0 0 11.5027 -1.8124 0.3688 C 0 0 0 0 0 0 12.2690 -0.7757 -0.1928 C 0 0 0 0 0 0 11.6767 0.1184 -1.1039 C 0 0 0 0 0 0 10.3173 -0.0177 -1.4684 C 0 0 0 0 0 0 9.7294 0.9437 -2.4247 C 0 0 0 0 0 0 10.1363 1.1270 -3.6342 N 0 0 0 0 0 0 11.1113 0.3225 -4.1256 N 0 0 0 0 0 0 11.6044 0.3943 -5.3713 C 0 0 0 0 0 0 11.2682 1.2637 -6.1798 O 0 0 0 0 0 0 12.6380 -0.6700 -5.7761 C 0 0 1 0 0 0 13.3082 -0.8409 -4.9348 H 0 0 0 0 0 0 11.9423 -1.9705 -6.1569 C 0 0 0 0 0 0 11.5393 -2.9789 -5.1306 C 0 0 0 0 0 0 11.8902 -2.8688 -3.7610 C 0 0 0 0 0 0 11.4679 -3.8381 -2.8312 C 0 0 0 0 0 0 10.6970 -4.9356 -3.2525 C 0 0 0 0 0 0 10.3602 -5.0721 -4.6112 C 0 0 0 0 0 0 10.7830 -4.1055 -5.5498 C 0 0 0 0 0 0 10.4526 -4.2671 -7.0066 C 0 0 0 0 0 0 9.7897 -5.2087 -7.4328 O 0 0 0 0 0 0 10.9470 -3.3020 -7.8014 N 0 0 0 0 0 0 10.7641 -3.3693 -8.7916 H 0 0 0 0 0 0 11.6480 -2.1829 -7.4045 N 0 0 0 0 0 0 13.4392 -0.1210 -6.8682 N 0 0 0 0 0 0 14.7679 -0.0131 -6.8911 C 0 0 0 0 0 0 15.4942 -0.5064 -6.0299 O 0 0 0 0 0 0 15.3357 0.7011 -8.0828 C 0 0 0 0 0 0 16.5952 0.3193 -8.5947 C 0 0 0 0 0 0 17.1481 0.9884 -9.7044 C 0 0 0 0 0 0 16.4489 2.0527 -10.3047 C 0 0 0 0 0 0 15.2002 2.4520 -9.7911 C 0 0 0 0 0 0 14.6466 1.7828 -8.6816 C 0 0 0 0 0 0 7.9752 -1.4074 -2.3449 H 0 0 0 0 0 0 7.6662 -2.1466 -0.7773 H 0 0 0 0 0 0 7.4904 -0.4041 -0.9686 H 0 0 0 0 0 0 9.5715 -2.7581 0.4546 H 0 0 0 0 0 0 11.9529 -2.4965 1.0746 H 0 0 0 0 0 0 13.3074 -0.6592 0.0838 H 0 0 0 0 0 0 12.2694 0.9237 -1.5167 H 0 0 0 0 0 0 8.8813 1.5343 -2.0764 H 0 0 0 0 0 0 11.4213 -0.4007 -3.4945 H 0 0 0 0 0 0 12.4940 -2.0580 -3.3870 H 0 0 0 0 0 0 11.7405 -3.7420 -1.7901 H 0 0 0 0 0 0 10.3749 -5.6800 -2.5381 H 0 0 0 0 0 0 9.7815 -5.9255 -4.9384 H 0 0 0 0 0 0 12.9086 0.3242 -7.6020 H 0 0 0 0 0 0 17.1385 -0.4932 -8.1324 H 0 0 0 0 0 0 18.1105 0.6865 -10.0917 H 0 0 0 0 0 0 16.8739 2.5677 -11.1542 H 0 0 0 0 0 0 14.6688 3.2764 -10.2445 H 0 0 0 0 0 0 13.6954 2.1159 -8.2899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC04464349 > 13_R_27_11_15_14 > 20.7504 > 5.61582e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC04464349-2014 $$$$ ZINC04464349 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.6310 -0.5101 -3.7739 C 0 0 0 0 0 0 9.1911 -1.0996 -2.4863 C 0 0 0 0 0 0 8.9415 -2.4593 -2.2022 C 0 0 0 0 0 0 9.4230 -3.0422 -1.0155 C 0 0 0 0 0 0 10.1569 -2.2678 -0.0994 C 0 0 0 0 0 0 10.4082 -0.9100 -0.3718 C 0 0 0 0 0 0 9.9351 -0.3170 -1.5618 C 0 0 0 0 0 0 10.2474 1.1060 -1.7981 C 0 0 0 0 0 0 11.1110 1.5317 -2.6549 N 0 0 0 0 0 0 11.8380 0.6200 -3.3491 N 0 0 0 0 0 0 12.5551 0.8939 -4.4532 C 0 0 0 0 0 0 12.6650 2.0367 -4.9039 O 0 0 0 0 0 0 13.2866 -0.2713 -5.1546 C 0 0 1 0 0 0 14.2088 -0.4350 -4.6012 H 0 0 0 0 0 0 12.3869 -1.4825 -5.1215 C 0 0 0 0 0 0 12.4762 -2.5427 -4.1765 C 0 0 0 0 0 0 13.4507 -2.5911 -3.1461 C 0 0 0 0 0 0 13.4741 -3.6694 -2.2393 C 0 0 0 0 0 0 12.5286 -4.7060 -2.3433 C 0 0 0 0 0 0 11.5544 -4.6707 -3.3589 C 0 0 0 0 0 0 11.5258 -3.5913 -4.2744 C 0 0 0 0 0 0 10.5524 -3.5032 -5.2953 C 0 0 0 0 0 0 9.6295 -4.4921 -5.4566 O 0 0 0 0 0 0 10.5071 -2.4622 -6.1490 N 0 0 0 0 0 0 10.0283 -5.3374 -5.3411 H 0 0 0 0 0 0 11.4064 -1.4793 -6.0660 N 0 0 0 0 0 0 13.6122 0.0833 -6.5331 N 0 0 0 0 0 0 14.8140 -0.0358 -7.0936 C 0 0 0 0 0 0 15.7617 -0.5849 -6.5333 O 0 0 0 0 0 0 14.9249 0.4800 -8.4985 C 0 0 0 0 0 0 15.7906 -0.1575 -9.4140 C 0 0 0 0 0 0 15.9157 0.3232 -10.7324 C 0 0 0 0 0 0 15.1826 1.4532 -11.1421 C 0 0 0 0 0 0 14.3301 2.1062 -10.2314 C 0 0 0 0 0 0 14.2044 1.6254 -8.9129 C 0 0 0 0 0 0 9.4281 -0.1614 -4.4298 H 0 0 0 0 0 0 8.0535 -1.2469 -4.3332 H 0 0 0 0 0 0 7.9743 0.3327 -3.5574 H 0 0 0 0 0 0 8.3765 -3.0645 -2.8977 H 0 0 0 0 0 0 9.2266 -4.0843 -0.8084 H 0 0 0 0 0 0 10.5246 -2.7139 0.8134 H 0 0 0 0 0 0 10.9739 -0.3232 0.3383 H 0 0 0 0 0 0 9.7087 1.8415 -1.1998 H 0 0 0 0 0 0 11.7181 -0.3373 -3.0488 H 0 0 0 0 0 0 14.2057 -1.8296 -3.0282 H 0 0 0 0 0 0 14.2221 -3.7041 -1.4586 H 0 0 0 0 0 0 12.5496 -5.5247 -1.6369 H 0 0 0 0 0 0 10.8171 -5.4564 -3.4047 H 0 0 0 0 0 0 12.8671 0.5081 -7.0620 H 0 0 0 0 0 0 16.3603 -1.0217 -9.1012 H 0 0 0 0 0 0 16.5769 -0.1738 -11.4274 H 0 0 0 0 0 0 15.2798 1.8235 -12.1524 H 0 0 0 0 0 0 13.7763 2.9805 -10.5420 H 0 0 0 0 0 0 13.5604 2.1510 -8.2215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC04464349 > 13_R_27_11_15_14 > 18.7681 > 9.3261e-05 > 1 > 13_R_27_11_15_14 > 13_R_27_11_15_14 > ZINC04464349-2015 $$$$ ZINC04464393 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.8408 1.3063 0.3004 C 0 0 0 0 0 0 8.5548 1.6392 -0.9671 C 0 0 0 0 0 0 7.5404 0.9158 -1.8340 C 0 0 0 0 0 0 6.4455 1.8126 -2.2455 N 0 0 0 0 0 0 5.2933 1.8997 -1.5514 C 0 0 0 0 0 0 5.0178 1.2140 -0.5632 O 0 0 0 0 0 0 4.2876 2.9172 -2.0823 C 0 0 1 0 0 0 4.2651 3.7695 -1.4011 H 0 0 0 0 0 0 4.9877 3.4816 -3.6349 S 0 0 0 0 0 0 6.5524 2.5894 -3.4069 C 0 0 0 0 0 0 7.6309 2.5924 -4.1242 N 0 0 0 0 0 0 7.6278 3.4009 -5.2572 C 0 0 0 0 0 0 7.2330 2.8688 -6.5052 C 0 0 0 0 0 0 7.2405 3.6814 -7.6565 C 0 0 0 0 0 0 7.6505 5.0247 -7.5571 C 0 0 0 0 0 0 8.0642 5.5588 -6.3225 C 0 0 0 0 0 0 8.0560 4.7449 -5.1723 C 0 0 0 0 0 0 7.6862 6.0636 -9.0150 S 0 0 0 0 0 0 7.5414 5.2137 -10.2039 O 0 0 0 0 0 0 6.8277 7.2352 -8.8022 O 0 0 0 0 0 0 9.2880 6.6302 -9.0355 N 0 0 0 0 0 0 2.8824 2.2997 -2.2574 C 0 0 0 0 0 0 2.0062 2.5258 -1.0260 C 0 0 0 0 0 0 1.1559 3.4110 -1.0573 O 0 0 0 0 0 0 2.2457 1.7285 0.0291 N 0 0 0 0 0 0 1.5994 1.6920 1.2927 C 0 0 0 0 0 0 2.3061 1.0997 2.3610 C 0 0 0 0 0 0 1.7237 1.0091 3.6401 C 0 0 0 0 0 0 0.4243 1.5036 3.8595 C 0 0 0 0 0 0 -0.2927 2.0851 2.7969 C 0 0 0 0 0 0 0.2882 2.1767 1.5170 C 0 0 0 0 0 0 9.5775 1.8561 0.8682 H 0 0 0 0 0 0 8.3437 0.4817 0.7913 H 0 0 0 0 0 0 9.0732 2.4703 -1.4258 H 0 0 0 0 0 0 7.1470 0.0539 -1.2916 H 0 0 0 0 0 0 8.0541 0.4909 -2.6979 H 0 0 0 0 0 0 6.9226 1.8367 -6.5835 H 0 0 0 0 0 0 6.9359 3.2822 -8.6131 H 0 0 0 0 0 0 8.3841 6.5895 -6.2710 H 0 0 0 0 0 0 8.3778 5.1562 -4.2262 H 0 0 0 0 0 0 9.8940 5.8742 -9.3456 H 0 0 0 0 0 0 9.3349 7.4143 -9.6823 H 0 0 0 0 0 0 2.9294 1.2339 -2.4863 H 0 0 0 0 0 0 2.3781 2.7642 -3.1057 H 0 0 0 0 0 0 3.0750 1.1500 -0.0498 H 0 0 0 0 0 0 3.3051 0.7160 2.2091 H 0 0 0 0 0 0 2.2747 0.5596 4.4533 H 0 0 0 0 0 0 -0.0236 1.4348 4.8405 H 0 0 0 0 0 0 -1.2922 2.4611 2.9602 H 0 0 0 0 0 0 -0.2922 2.6172 0.7198 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04464393 > 7_S_9_5_22_8 > -24.2124 > 0.000169026 > 1 > 7_S_9_5_22_8 > 7_S_9_5_22_8 > ZINC04464393-2016 $$$$ ZINC04464566 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.3259 -1.9524 0.3694 C 0 0 0 0 0 0 -2.7976 -0.5526 0.2298 C 0 0 0 0 0 0 -1.4629 -0.0659 0.3887 C 0 0 0 0 0 0 -1.5652 1.2634 0.0883 C 0 0 0 0 0 0 -2.8907 1.5244 -0.1771 N 0 0 0 0 0 0 -3.6462 0.4131 -0.0801 N 0 0 0 0 0 0 -3.5148 2.7809 -0.5302 C 0 0 0 0 0 0 -0.2354 -0.7854 0.7589 C 0 0 0 0 0 0 -0.0980 -1.4840 1.8319 N 0 0 0 0 0 0 -1.1032 -1.4773 2.7422 N 0 0 0 0 0 0 -1.0867 -2.1570 3.8991 C 0 0 0 0 0 0 -0.1612 -2.9064 4.2225 O 0 0 0 0 0 0 -2.2928 -1.9776 4.8376 C 0 0 2 0 0 0 -3.2009 -2.0665 4.2439 H 0 0 0 0 0 0 -2.2455 -0.6175 5.5217 C 0 0 0 0 0 0 -2.8288 0.6046 4.8906 C 0 0 0 0 0 0 -3.5782 0.5694 3.6875 C 0 0 0 0 0 0 -4.0962 1.7528 3.1285 C 0 0 0 0 0 0 -3.8786 2.9896 3.7601 C 0 0 0 0 0 0 -3.1532 3.0402 4.9642 C 0 0 0 0 0 0 -2.6360 1.8560 5.5339 C 0 0 0 0 0 0 -1.8910 1.9037 6.8380 C 0 0 0 0 0 0 -1.6728 2.9538 7.4355 O 0 0 0 0 0 0 -1.4884 0.7049 7.2950 N 0 0 0 0 0 0 -0.9950 0.6794 8.1750 H 0 0 0 0 0 0 -1.6348 -0.5122 6.6635 N 0 0 0 0 0 0 -2.2926 -3.0842 5.7925 N 0 0 0 0 0 0 -3.3029 -3.9235 6.0218 C 0 0 0 0 0 0 -4.4269 -3.7621 5.5500 O 0 0 0 0 0 0 -2.9980 -5.0581 6.9556 C 0 0 0 0 0 0 -1.7174 -5.6608 6.9773 C 0 0 0 0 0 0 -1.4515 -6.7345 7.8500 C 0 0 0 0 0 0 -2.4635 -7.2202 8.6999 C 0 0 0 0 0 0 -3.7446 -6.6369 8.6722 C 0 0 0 0 0 0 -4.0112 -5.5635 7.7995 C 0 0 0 0 0 0 -3.9064 -2.0658 1.2845 H 0 0 0 0 0 0 -3.9765 -2.2088 -0.4672 H 0 0 0 0 0 0 -2.5199 -2.6861 0.3915 H 0 0 0 0 0 0 -0.8149 2.0403 0.0586 H 0 0 0 0 0 0 -3.5813 2.8631 -1.6152 H 0 0 0 0 0 0 -4.5189 2.8332 -0.1079 H 0 0 0 0 0 0 -2.9264 3.6126 -0.1424 H 0 0 0 0 0 0 0.6149 -0.7101 0.0801 H 0 0 0 0 0 0 -1.8734 -0.8654 2.5156 H 0 0 0 0 0 0 -3.7911 -0.3503 3.1674 H 0 0 0 0 0 0 -4.6676 1.7074 2.2115 H 0 0 0 0 0 0 -4.2799 3.8967 3.3308 H 0 0 0 0 0 0 -3.0006 3.9894 5.4601 H 0 0 0 0 0 0 -1.3937 -3.2958 6.1990 H 0 0 0 0 0 0 -0.9332 -5.3141 6.3185 H 0 0 0 0 0 0 -0.4717 -7.1899 7.8625 H 0 0 0 0 0 0 -2.2597 -8.0451 9.3672 H 0 0 0 0 0 0 -4.5250 -7.0141 9.3172 H 0 0 0 0 0 0 -4.9983 -5.1227 7.7763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC04464566 > 13_S_27_11_15_14 > -3.53358 > 7.67703e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC04464566-2017 $$$$ ZINC04464566 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.2807 -1.6795 0.0648 C 0 0 0 0 0 0 -2.7077 -0.2931 0.1465 C 0 0 0 0 0 0 -1.3704 0.1186 0.4368 C 0 0 0 0 0 0 -1.4172 1.4792 0.3204 C 0 0 0 0 0 0 -2.7177 1.8213 0.0231 N 0 0 0 0 0 0 -3.5096 0.7357 -0.0752 N 0 0 0 0 0 0 -3.2859 3.1345 -0.1879 C 0 0 0 0 0 0 -0.1885 -0.6932 0.7580 C 0 0 0 0 0 0 -0.1179 -1.5122 1.7488 N 0 0 0 0 0 0 -1.1402 -1.5459 2.6408 N 0 0 0 0 0 0 -1.1934 -2.3675 3.7034 C 0 0 0 0 0 0 -0.3466 -3.2402 3.9113 O 0 0 0 0 0 0 -2.3980 -2.2181 4.6545 C 0 0 2 0 0 0 -3.3042 -2.3523 4.0668 H 0 0 0 0 0 0 -2.3078 -0.8285 5.2346 C 0 0 0 0 0 0 -2.9574 0.3199 4.7020 C 0 0 0 0 0 0 -3.8163 0.2770 3.5734 C 0 0 0 0 0 0 -4.4075 1.4581 3.0839 C 0 0 0 0 0 0 -4.1485 2.6931 3.7053 C 0 0 0 0 0 0 -3.3064 2.7505 4.8324 C 0 0 0 0 0 0 -2.7168 1.5659 5.3367 C 0 0 0 0 0 0 -1.8693 1.5745 6.4681 C 0 0 0 0 0 0 -1.6441 2.7305 7.1529 O 0 0 0 0 0 0 -1.2855 0.4516 6.9289 N 0 0 0 0 0 0 -2.4231 3.2579 7.1819 H 0 0 0 0 0 0 -1.4973 -0.7191 6.3233 N 0 0 0 0 0 0 -2.3462 -3.2230 5.7127 N 0 0 0 0 0 0 -3.3093 -4.0968 5.9972 C 0 0 0 0 0 0 -4.4058 -4.0870 5.4389 O 0 0 0 0 0 0 -3.0000 -5.0651 7.1017 C 0 0 0 0 0 0 -1.6857 -5.5524 7.2973 C 0 0 0 0 0 0 -1.4144 -6.4723 8.3295 C 0 0 0 0 0 0 -2.4539 -6.9197 9.1671 C 0 0 0 0 0 0 -3.7670 -6.4524 8.9685 C 0 0 0 0 0 0 -4.0388 -5.5326 7.9364 C 0 0 0 0 0 0 -3.9903 -1.8613 0.8712 H 0 0 0 0 0 0 -3.8081 -1.8269 -0.8779 H 0 0 0 0 0 0 -2.5036 -2.4416 0.1258 H 0 0 0 0 0 0 -0.6432 2.2240 0.4368 H 0 0 0 0 0 0 -3.4725 3.2847 -1.2515 H 0 0 0 0 0 0 -4.2274 3.2236 0.3546 H 0 0 0 0 0 0 -2.5989 3.9030 0.1668 H 0 0 0 0 0 0 0.6844 -0.5874 0.1129 H 0 0 0 0 0 0 -1.8489 -0.8393 2.5015 H 0 0 0 0 0 0 -4.0678 -0.6403 3.0659 H 0 0 0 0 0 0 -5.0566 1.4173 2.2184 H 0 0 0 0 0 0 -4.5992 3.5948 3.3136 H 0 0 0 0 0 0 -3.1026 3.7081 5.2855 H 0 0 0 0 0 0 -1.4814 -3.2552 6.2308 H 0 0 0 0 0 0 -0.8779 -5.2337 6.6532 H 0 0 0 0 0 0 -0.4082 -6.8383 8.4750 H 0 0 0 0 0 0 -2.2452 -7.6260 9.9575 H 0 0 0 0 0 0 -4.5673 -6.8006 9.6053 H 0 0 0 0 0 0 -5.0497 -5.1808 7.7836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 M END > ZINC04464566 > 13_S_27_11_15_14 > -3.36736 > 5.43938e-05 > 1 > 13_S_27_11_15_14 > 13_S_27_11_15_14 > ZINC04464566-2018 $$$$ ZINC04464575 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 5.0009 7.7328 2.3784 C 0 0 0 0 0 0 4.7015 6.3152 1.9187 C 0 0 0 0 0 0 3.9635 5.4681 2.7777 C 0 0 0 0 0 0 3.6680 4.1443 2.3991 C 0 0 0 0 0 0 4.1126 3.6722 1.1488 C 0 0 0 0 0 0 4.8574 4.4931 0.2801 C 0 0 0 0 0 0 5.1523 5.8168 0.6649 C 0 0 0 0 0 0 6.0926 6.8294 -0.4948 S 0 0 0 0 0 0 7.1322 7.5867 0.2137 O 0 0 0 0 0 0 6.4224 6.0171 -1.6729 O 0 0 0 0 0 0 4.9440 7.9597 -1.0342 N 0 0 0 0 0 0 3.8113 2.2860 0.7525 C 0 0 0 0 0 0 2.4418 1.7089 0.7000 C 0 0 0 0 0 0 1.3001 2.5406 0.7872 C 0 0 0 0 0 0 0.0099 2.0049 0.6244 C 0 0 0 0 0 0 -0.1474 0.6384 0.3392 C 0 0 0 0 0 0 0.9819 -0.1953 0.2427 C 0 0 0 0 0 0 2.2857 0.3143 0.4649 C 0 0 0 0 0 0 3.5521 -0.5170 0.3751 C 0 0 0 0 0 0 3.6719 -1.8004 0.5238 N 0 0 0 0 0 0 2.6348 -2.6125 0.9968 C 0 0 0 0 0 0 2.1872 -2.4652 2.3300 C 0 0 0 0 0 0 1.1586 -3.2794 2.8369 C 0 0 0 0 0 0 0.5730 -4.2629 2.0202 C 0 0 0 0 0 0 1.0208 -4.4398 0.6958 C 0 0 0 0 0 0 2.0594 -3.6210 0.1780 C 0 0 0 0 0 0 2.4898 -3.8234 -1.1547 C 0 0 0 0 0 0 1.8989 -4.8190 -1.9565 C 0 0 0 0 0 0 0.8698 -5.6247 -1.4358 C 0 0 0 0 0 0 0.4320 -5.4354 -0.1117 C 0 0 0 0 0 0 4.6785 0.2527 0.1018 N 0 0 0 0 0 0 5.5199 -0.2655 -0.1073 H 0 0 0 0 0 0 4.8266 1.5559 0.4121 N 0 0 0 0 0 0 6.0655 7.8494 2.5837 H 0 0 0 0 0 0 4.7140 8.4623 1.6214 H 0 0 0 0 0 0 4.4591 7.9795 3.2916 H 0 0 0 0 0 0 3.6243 5.8283 3.7386 H 0 0 0 0 0 0 3.1119 3.5006 3.0667 H 0 0 0 0 0 0 5.2032 4.1136 -0.6709 H 0 0 0 0 0 0 5.4445 8.7166 -1.4946 H 0 0 0 0 0 0 4.3201 7.4957 -1.6900 H 0 0 0 0 0 0 1.4007 3.6029 0.9520 H 0 0 0 0 0 0 -0.8567 2.6473 0.6878 H 0 0 0 0 0 0 -1.1341 0.2266 0.1816 H 0 0 0 0 0 0 0.8212 -1.2299 -0.0132 H 0 0 0 0 0 0 2.6346 -1.7184 2.9697 H 0 0 0 0 0 0 0.8222 -3.1513 3.8551 H 0 0 0 0 0 0 -0.2152 -4.8853 2.4178 H 0 0 0 0 0 0 3.2781 -3.2158 -1.5734 H 0 0 0 0 0 0 2.2380 -4.9634 -2.9720 H 0 0 0 0 0 0 0.4176 -6.3891 -2.0508 H 0 0 0 0 0 0 -0.3571 -6.0595 0.2813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 33 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC04464575 > 31.7551 > 9.04363e-05 > 1 > ZINC04464575-2019 $$$$ ZINC04464681 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.9968 9.2199 -1.1909 C 0 0 0 0 0 0 11.5392 8.2836 -2.0898 C 0 0 0 0 0 0 12.9228 8.0258 -2.0849 C 0 0 0 0 0 0 13.7711 8.6931 -1.1795 C 0 0 0 0 0 0 13.2312 9.6342 -0.2656 C 0 0 0 0 0 0 11.8405 9.8951 -0.2885 C 0 0 0 0 0 0 14.1034 10.3609 0.6821 C 0 0 0 0 0 0 13.9343 10.4345 1.9584 N 0 0 0 0 0 0 12.9252 9.7328 2.5350 N 0 0 0 0 0 0 12.5960 9.7626 3.8335 C 0 0 0 0 0 0 13.2045 10.4147 4.6803 O 0 0 0 0 0 0 11.3830 8.9203 4.2354 C 0 0 0 0 0 0 10.7558 8.4019 3.0611 O 0 0 0 0 0 0 9.6298 7.6249 3.2073 C 0 0 0 0 0 0 9.0413 7.1320 2.0266 C 0 0 0 0 0 0 7.8857 6.3293 2.0787 C 0 0 0 0 0 0 7.2891 6.0129 3.3173 C 0 0 0 0 0 0 7.8871 6.4900 4.5068 C 0 0 0 0 0 0 9.0442 7.2929 4.4537 C 0 0 0 0 0 0 6.0644 5.1431 3.3531 C 0 0 0 0 0 0 5.8817 4.2699 2.5061 O 0 0 0 0 0 0 5.1774 5.4412 4.3144 N 0 0 0 0 0 0 4.0132 4.7747 4.5005 N 0 0 0 0 0 0 3.2397 5.1728 5.4470 C 0 0 0 0 0 0 1.9417 4.5334 5.7537 C 0 0 0 0 0 0 1.1990 5.0683 6.8316 C 0 0 0 0 0 0 -0.0474 4.5230 7.1953 C 0 0 0 0 0 0 -0.5697 3.4301 6.4817 C 0 0 0 0 0 0 0.1558 2.8862 5.4065 C 0 0 0 0 0 0 1.4031 3.4262 5.0367 C 0 0 0 0 0 0 2.0484 2.8453 3.9815 O 0 0 0 0 0 0 15.1041 8.3878 -1.2054 O 0 0 0 0 0 0 9.9357 9.4261 -1.1991 H 0 0 0 0 0 0 10.8970 7.7648 -2.7872 H 0 0 0 0 0 0 13.3370 7.3067 -2.7771 H 0 0 0 0 0 0 11.4147 10.6264 0.3847 H 0 0 0 0 0 0 14.9701 10.8690 0.2578 H 0 0 0 0 0 0 12.3581 9.1602 1.9235 H 0 0 0 0 0 0 10.6922 9.5515 4.7963 H 0 0 0 0 0 0 11.7211 8.1106 4.8835 H 0 0 0 0 0 0 9.4838 7.3668 1.0693 H 0 0 0 0 0 0 7.4532 5.9519 1.1620 H 0 0 0 0 0 0 7.4763 6.2322 5.4720 H 0 0 0 0 0 0 9.4682 7.6346 5.3858 H 0 0 0 0 0 0 5.3669 6.2120 4.9350 H 0 0 0 0 0 0 3.5365 6.0215 6.0655 H 0 0 0 0 0 0 1.5805 5.9079 7.3944 H 0 0 0 0 0 0 -0.6032 4.9428 8.0217 H 0 0 0 0 0 0 -1.5255 3.0072 6.7558 H 0 0 0 0 0 0 -0.2461 2.0464 4.8579 H 0 0 0 0 0 0 2.8809 3.2692 3.7961 H 0 0 0 0 0 0 15.5986 8.7385 -0.4797 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC04464681 > 46.7634 > 9.66405e-05 > 1 > ZINC04464681-2020 $$$$ ZINC04464901 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.4794 4.1001 -0.2029 C 0 0 0 0 0 0 1.1223 3.3032 -1.3387 C 0 0 0 0 0 0 0.1505 3.1349 -2.3584 O 0 0 0 0 0 0 0.5077 2.4591 -3.5079 C 0 0 0 0 0 0 1.7995 1.9328 -3.7542 C 0 0 0 0 0 0 2.0756 1.2575 -4.9593 C 0 0 0 0 0 0 1.0692 1.0986 -5.9305 C 0 0 0 0 0 0 -0.2177 1.6182 -5.6997 C 0 0 0 0 0 0 -0.4955 2.2968 -4.4930 C 0 0 0 0 0 0 -1.7871 2.8448 -4.2481 N 0 0 0 0 0 0 -1.9531 4.1791 -4.4573 C 0 0 0 0 0 0 -1.1178 4.8351 -5.1001 O 0 0 0 0 0 0 -3.1582 4.8120 -3.8893 C 0 0 0 0 0 0 -3.3590 6.1537 -3.9076 C 0 0 0 0 0 0 -2.5665 7.1190 -4.5178 N 0 0 0 0 0 0 -2.0594 8.1763 -3.7598 N 0 0 0 0 0 0 -0.8238 8.2724 -3.2124 C 0 0 0 0 0 0 -0.3549 9.6941 -2.4945 S 0 0 0 0 0 0 -0.1132 7.1211 -3.3772 N 0 0 0 0 0 0 1.2264 6.8008 -3.0260 C 0 0 0 0 0 0 1.9525 5.9906 -3.9247 C 0 0 0 0 0 0 3.2720 5.5981 -3.6285 C 0 0 0 0 0 0 3.8707 5.9972 -2.4185 C 0 0 0 0 0 0 3.1426 6.7789 -1.5014 C 0 0 0 0 0 0 1.8230 7.1721 -1.7983 C 0 0 0 0 0 0 -4.1219 3.9322 -3.2175 C 0 0 0 0 0 0 -5.1751 4.3158 -2.7104 O 0 0 0 0 0 0 -3.8176 2.6310 -3.1769 N 0 0 0 0 0 0 -2.7065 2.0478 -3.6437 C 0 0 0 0 0 0 -2.5790 0.8303 -3.5294 O 0 0 0 0 0 0 0.1318 5.0709 -0.5569 H 0 0 0 0 0 0 -0.3762 3.5683 0.2132 H 0 0 0 0 0 0 1.1925 4.2746 0.6026 H 0 0 0 0 0 0 1.4586 2.3337 -0.9685 H 0 0 0 0 0 0 1.9893 3.8433 -1.7184 H 0 0 0 0 0 0 2.5964 2.0350 -3.0340 H 0 0 0 0 0 0 3.0636 0.8580 -5.1378 H 0 0 0 0 0 0 1.2840 0.5779 -6.8526 H 0 0 0 0 0 0 -0.9870 1.4949 -6.4478 H 0 0 0 0 0 0 -4.2366 6.5780 -3.4363 H 0 0 0 0 0 0 -1.9206 6.7775 -5.2274 H 0 0 0 0 0 0 -2.6617 8.9882 -3.7002 H 0 0 0 0 0 0 -0.5693 6.4118 -3.9333 H 0 0 0 0 0 0 1.5029 5.6674 -4.8529 H 0 0 0 0 0 0 3.8217 4.9880 -4.3303 H 0 0 0 0 0 0 4.8840 5.6992 -2.1906 H 0 0 0 0 0 0 3.5939 7.0788 -0.5669 H 0 0 0 0 0 0 1.2776 7.7548 -1.0710 H 0 0 0 0 0 0 -4.4838 2.0241 -2.7267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 M END > ZINC04464901 > -2.2736 > 0.000120844 > 1 > ZINC04464901-2021 $$$$ ZINC04464983 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 16.2714 10.9750 4.3834 C 0 0 0 0 0 0 14.9399 10.2533 4.3981 C 0 0 0 0 0 0 14.8486 8.9274 3.9347 C 0 0 0 0 0 0 13.6114 8.2575 3.9467 C 0 0 0 0 0 0 12.4475 8.9024 4.4306 C 0 0 0 0 0 0 12.5402 10.2424 4.8835 C 0 0 0 0 0 0 13.7845 10.9075 4.8671 C 0 0 0 0 0 0 11.3175 10.9825 5.3997 C 0 0 0 0 0 0 11.1682 8.2790 4.4393 N 0 0 0 0 0 0 10.8556 6.9713 4.4321 C 0 0 0 0 0 0 11.6775 6.0581 4.4489 O 0 0 0 0 0 0 9.3619 6.6476 4.4319 C 0 0 0 0 0 0 9.0220 5.3236 3.7099 C 0 0 1 0 0 0 9.7552 4.5469 3.9315 H 0 0 0 0 0 0 7.6685 4.7704 4.1352 C 0 0 0 0 0 0 7.3703 4.5931 5.3130 O 0 0 0 0 0 0 6.8427 4.5078 3.1228 N 0 0 0 0 0 0 7.2453 4.8006 1.8289 C 0 0 0 0 0 0 6.5102 4.5858 0.7823 N 0 0 0 0 0 0 5.2281 4.0213 1.0856 N 0 0 0 0 0 0 4.8395 3.1847 0.2079 C 0 0 0 0 0 0 3.5429 2.4580 0.2318 C 0 0 0 0 0 0 3.3515 1.4188 -0.7076 C 0 0 0 0 0 0 2.1528 0.6810 -0.7411 C 0 0 0 0 0 0 1.1213 0.9735 0.1668 C 0 0 0 0 0 0 1.2912 2.0086 1.1060 C 0 0 0 0 0 0 2.4890 2.7514 1.1424 C 0 0 0 0 0 0 2.5857 3.7543 2.0669 O 0 0 0 0 0 0 -0.0346 0.2510 0.1250 O 0 0 0 0 0 0 8.9046 5.5102 1.9201 S 0 0 0 0 0 0 16.3939 11.5191 3.4467 H 0 0 0 0 0 0 16.3374 11.6867 5.2067 H 0 0 0 0 0 0 17.0978 10.2705 4.4823 H 0 0 0 0 0 0 15.7248 8.4157 3.5639 H 0 0 0 0 0 0 13.5789 7.2464 3.5697 H 0 0 0 0 0 0 13.8567 11.9274 5.2164 H 0 0 0 0 0 0 10.8602 10.4356 6.2248 H 0 0 0 0 0 0 11.5797 11.9752 5.7664 H 0 0 0 0 0 0 10.5811 11.1044 4.6052 H 0 0 0 0 0 0 10.3909 8.9131 4.5145 H 0 0 0 0 0 0 8.7946 7.4675 3.9905 H 0 0 0 0 0 0 9.0606 6.5919 5.4791 H 0 0 0 0 0 0 5.9281 4.1207 3.2847 H 0 0 0 0 0 0 5.4831 2.9501 -0.6468 H 0 0 0 0 0 0 4.1310 1.1729 -1.4143 H 0 0 0 0 0 0 2.0241 -0.1121 -1.4640 H 0 0 0 0 0 0 0.5050 2.2479 1.8068 H 0 0 0 0 0 0 3.4112 4.2191 1.9786 H 0 0 0 0 0 0 -0.6725 0.5127 0.7716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04464983 > 13_S_30_15_12_14 > -19.4691 > 0.000124922 > 1 > 13_S_30_15_12_14 > 13_S_30_15_12_14 > ZINC04464983-2022 $$$$ ZINC04465030 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.2673 4.9795 5.7690 C 0 0 0 0 0 0 5.1803 6.3631 5.1305 C 0 0 0 0 0 0 5.8916 7.4484 5.5166 C 0 0 0 0 0 0 6.9336 7.5299 6.5557 C 0 0 0 0 0 0 7.0037 8.6920 7.3535 C 0 0 0 0 0 0 7.9740 8.8101 8.3680 C 0 0 0 0 0 0 8.8866 7.7631 8.5948 C 0 0 0 0 0 0 8.8267 6.5999 7.8047 C 0 0 0 0 0 0 7.8547 6.4845 6.7918 C 0 0 0 0 0 0 4.2539 6.5375 4.0236 C 0 0 0 0 0 0 3.5101 5.6131 3.5314 N 0 0 0 0 0 0 2.7031 5.9536 2.4957 N 0 0 0 0 0 0 1.8669 5.1171 1.8670 C 0 0 0 0 0 0 1.7391 3.9300 2.1606 O 0 0 0 0 0 0 1.1127 5.7843 0.7610 C 0 0 0 0 0 0 0.2784 5.2081 -0.1627 C 0 0 0 0 0 0 -0.1549 6.2778 -0.9331 N 0 0 0 0 0 0 0.3871 7.4399 -0.4938 N 0 0 0 0 0 0 1.1428 7.1642 0.5206 N 0 0 0 0 0 0 -1.0152 6.2806 -2.0567 C 0 0 0 0 0 0 -2.0604 7.2351 -2.2498 C 0 0 0 0 0 0 -2.6884 7.0006 -3.3704 N 0 0 0 0 0 0 -2.0418 5.8770 -3.9106 O 0 0 0 0 0 0 -1.0013 5.4482 -3.0696 N 0 0 0 0 0 0 -2.4477 8.2904 -1.4096 N 0 0 0 0 0 0 -0.1432 3.8321 -0.4048 C 0 0 0 0 0 0 -1.5011 3.4679 -0.2932 C 0 0 0 0 0 0 -1.9029 2.1425 -0.5404 C 0 0 0 0 0 0 -0.9512 1.1691 -0.8990 C 0 0 0 0 0 0 0.4177 1.5163 -1.0106 C 0 0 0 0 0 0 0.8031 2.8481 -0.7598 C 0 0 0 0 0 0 1.4167 0.6327 -1.3568 O 0 0 0 0 0 0 1.0664 -0.7282 -1.5583 C 0 0 0 0 0 0 6.0024 4.3651 5.2488 H 0 0 0 0 0 0 5.5470 5.0457 6.8202 H 0 0 0 0 0 0 4.3115 4.4541 5.7397 H 0 0 0 0 0 0 5.7292 8.3883 5.0063 H 0 0 0 0 0 0 6.3049 9.5002 7.1949 H 0 0 0 0 0 0 8.0160 9.7036 8.9738 H 0 0 0 0 0 0 9.6313 7.8516 9.3727 H 0 0 0 0 0 0 9.5273 5.7950 7.9731 H 0 0 0 0 0 0 7.8341 5.5913 6.1859 H 0 0 0 0 0 0 4.2310 7.5493 3.6142 H 0 0 0 0 0 0 2.7237 6.9107 2.1723 H 0 0 0 0 0 0 -1.9676 8.4940 -0.5453 H 0 0 0 0 0 0 -3.2102 8.8957 -1.6748 H 0 0 0 0 0 0 -2.2413 4.2035 -0.0144 H 0 0 0 0 0 0 -2.9444 1.8700 -0.4537 H 0 0 0 0 0 0 -1.2963 0.1633 -1.0817 H 0 0 0 0 0 0 1.8473 3.1121 -0.8403 H 0 0 0 0 0 0 0.3727 -0.8414 -2.3924 H 0 0 0 0 0 0 1.9639 -1.2988 -1.7965 H 0 0 0 0 0 0 0.6275 -1.1641 -0.6597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC04465030 > 45.8348 > 9.77718e-05 > 1 > ZINC04465030-2023 $$$$ ZINC04465100 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9835 2.2930 -2.2550 C 0 0 0 0 0 0 0.7830 3.2647 -1.2289 C 0 0 0 0 0 0 -0.5638 3.4212 -1.0411 C 0 0 0 0 0 0 -1.1774 2.5857 -1.9554 N 0 0 0 0 0 0 -2.1845 2.5122 -2.0564 H 0 0 0 0 0 0 -0.2458 1.8854 -2.6922 C 0 0 0 0 0 0 -1.3674 4.2783 -0.1693 C 0 0 0 0 0 0 -2.5039 4.0538 0.3709 N 0 0 0 0 0 0 -3.0858 2.7836 0.3285 C 0 0 0 0 0 0 -2.7338 1.7998 1.2755 C 0 0 0 0 0 0 -3.3291 0.5247 1.2121 C 0 0 0 0 0 0 -4.2823 0.2221 0.2187 C 0 0 0 0 0 0 -4.6403 1.2061 -0.7240 C 0 0 0 0 0 0 -4.0472 2.4811 -0.6593 C 0 0 0 0 0 0 -4.3680 3.4388 -1.5684 O 0 0 0 0 0 0 -2.9022 -0.7052 2.4379 S 0 0 0 0 0 0 -3.2029 -2.0325 1.8766 O 0 0 0 0 0 0 -1.5550 -0.3992 2.9440 O 0 0 0 0 0 0 -4.0721 -0.3875 3.7518 C 0 0 0 0 0 0 -3.7666 0.5594 4.7490 C 0 0 0 0 0 0 -4.7110 0.8308 5.7579 C 0 0 0 0 0 0 -5.9440 0.1512 5.7613 C 0 0 0 0 0 0 -6.2510 -0.8118 4.7762 C 0 0 0 0 0 0 -5.3068 -1.0656 3.7527 C 0 0 0 0 0 0 -7.5015 -1.4429 4.8400 N 0 0 0 0 0 0 -7.5759 -2.7007 4.6775 C 0 0 0 0 0 0 -8.8206 -3.4490 4.7030 C 0 0 0 0 0 0 -10.1384 -3.1148 4.8616 C 0 0 0 0 0 0 -10.9128 -4.3114 4.7926 C 0 0 0 0 0 0 -10.0528 -5.3555 4.5931 C 0 0 0 0 0 0 -8.7821 -4.8197 4.5400 N 0 0 0 0 0 0 -7.9367 -5.3566 4.4022 H 0 0 0 0 0 0 -6.8696 0.4106 6.7219 O 0 0 0 0 0 0 1.9303 1.9351 -2.6349 H 0 0 0 0 0 0 1.5508 3.7904 -0.6792 H 0 0 0 0 0 0 -0.5402 1.1742 -3.4520 H 0 0 0 0 0 0 -0.9057 5.2498 0.0259 H 0 0 0 0 0 0 -2.0052 2.0111 2.0449 H 0 0 0 0 0 0 -4.7297 -0.7609 0.1830 H 0 0 0 0 0 0 -5.3686 0.9852 -1.4910 H 0 0 0 0 0 0 -4.0528 4.2739 -1.2440 H 0 0 0 0 0 0 -2.8150 1.0712 4.7345 H 0 0 0 0 0 0 -4.4940 1.5584 6.5265 H 0 0 0 0 0 0 -5.5141 -1.7728 2.9630 H 0 0 0 0 0 0 -6.6714 -3.2943 4.5119 H 0 0 0 0 0 0 -10.5051 -2.1090 5.0110 H 0 0 0 0 0 0 -11.9871 -4.3951 4.8803 H 0 0 0 0 0 0 -10.2281 -6.4175 4.4859 H 0 0 0 0 0 0 -7.6347 -0.1132 6.5164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 33 49 1 0 0 0 M END > ZINC04465100 > 1.66418 > 0.000105244 > 1 > ZINC04465100-2024 $$$$ ZINC04465595 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.3158 6.7650 11.8981 C 0 0 0 0 0 0 -4.1520 6.4064 10.7585 N 0 0 0 0 0 0 -5.5521 6.4585 10.6643 C 0 0 0 0 0 0 -6.4539 6.8305 11.5179 N 0 0 0 0 0 0 -6.1202 7.3014 12.8419 C 0 0 0 0 0 0 -7.3918 7.6615 13.5853 C 0 0 0 0 0 0 -7.9087 8.9721 13.5137 C 0 0 0 0 0 0 -9.0880 9.3075 14.2076 C 0 0 0 0 0 0 -9.7565 8.3324 14.9731 C 0 0 0 0 0 0 -9.2476 7.0209 15.0411 C 0 0 0 0 0 0 -8.0683 6.6857 14.3472 C 0 0 0 0 0 0 -5.9530 5.8717 9.0076 S 0 0 0 0 0 0 -4.2225 5.6611 8.7202 C 0 0 0 0 0 0 -3.4661 5.9777 9.7045 N 0 0 0 0 0 0 -3.5903 5.0487 7.1563 S 0 0 0 0 0 0 -1.7971 5.0528 7.5015 C 0 0 0 0 0 0 -0.9189 4.5707 6.3456 C 0 0 0 0 0 0 0.2266 4.2004 6.5891 O 0 0 0 0 0 0 -1.4649 4.5816 5.1157 N 0 0 0 0 0 0 -0.8927 4.1985 3.8732 C 0 0 0 0 0 0 0.5042 4.1706 3.6321 C 0 0 0 0 0 0 1.0003 3.7994 2.3662 C 0 0 0 0 0 0 0.1020 3.4640 1.3364 C 0 0 0 0 0 0 -1.2863 3.4972 1.5601 C 0 0 0 0 0 0 -1.7817 3.8702 2.8254 C 0 0 0 0 0 0 0.7121 2.9763 -0.2747 S 0 0 0 0 0 0 2.1800 2.9565 -0.2414 O 0 0 0 0 0 0 -0.0217 3.7054 -1.3166 O 0 0 0 0 0 0 0.2226 1.3533 -0.3797 N 0 0 0 0 0 0 -3.4388 7.8160 12.1565 H 0 0 0 0 0 0 -3.5528 6.1487 12.7644 H 0 0 0 0 0 0 -2.2573 6.6131 11.6806 H 0 0 0 0 0 0 -5.5987 6.5344 13.4150 H 0 0 0 0 0 0 -5.4895 8.1898 12.7988 H 0 0 0 0 0 0 -7.4041 9.7203 12.9200 H 0 0 0 0 0 0 -9.4816 10.3117 14.1486 H 0 0 0 0 0 0 -10.6623 8.5887 15.5029 H 0 0 0 0 0 0 -9.7636 6.2703 15.6218 H 0 0 0 0 0 0 -7.6862 5.6764 14.3939 H 0 0 0 0 0 0 -1.6000 4.4181 8.3665 H 0 0 0 0 0 0 -1.4812 6.0622 7.7666 H 0 0 0 0 0 0 -2.4408 4.8376 5.0957 H 0 0 0 0 0 0 1.2149 4.4376 4.4004 H 0 0 0 0 0 0 2.0646 3.7761 2.1817 H 0 0 0 0 0 0 -1.9575 3.2379 0.7539 H 0 0 0 0 0 0 -2.8505 3.8933 2.9821 H 0 0 0 0 0 0 0.8288 0.7938 0.2158 H 0 0 0 0 0 0 0.3097 1.0615 -1.3506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04465595 > -14.7541 > 9.67997e-05 > 1 > ZINC04465595-2025 $$$$ ZINC04465697 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6145 -1.8260 -0.2714 C 0 0 0 0 0 0 -2.3163 -0.4840 0.3292 C 0 0 0 0 0 0 -1.2103 -0.0808 1.1372 C 0 0 0 0 0 0 -1.4812 1.2293 1.4312 C 0 0 0 0 0 0 -2.6673 1.5592 0.7919 N 0 0 0 0 0 0 -3.1839 0.4939 0.1450 N 0 0 0 0 0 0 -3.3654 2.7904 0.7694 C 0 0 0 0 0 0 -4.7554 2.8144 1.0141 C 0 0 0 0 0 0 -5.4592 4.0348 0.9965 C 0 0 0 0 0 0 -4.7769 5.2371 0.7266 C 0 0 0 0 0 0 -3.3924 5.2176 0.4680 C 0 0 0 0 0 0 -2.6888 3.9968 0.4862 C 0 0 0 0 0 0 -0.7097 2.1939 2.2755 C 0 0 0 0 0 0 -0.0804 -0.8448 1.5981 C 0 0 0 0 0 0 0.8270 -1.5559 0.8929 C 0 0 0 0 0 0 0.9134 -1.6449 -0.5777 C 0 0 0 0 0 0 0.2592 -0.9755 -1.3742 O 0 0 0 0 0 0 1.8385 -2.5421 -0.9454 O 0 0 0 0 0 0 2.0892 -2.7554 -2.3350 C 0 0 0 0 0 0 3.1624 -3.8319 -2.5253 C 0 0 0 0 0 0 3.5933 -4.0539 -3.6547 O 0 0 0 0 0 0 3.5760 -4.4683 -1.4147 N 0 0 0 0 0 0 4.5436 -5.4967 -1.2592 C 0 0 0 0 0 0 4.9870 -6.3234 -2.3191 C 0 0 0 0 0 0 5.9382 -7.3355 -2.0833 C 0 0 0 0 0 0 6.4648 -7.5368 -0.7872 C 0 0 0 0 0 0 6.0008 -6.7304 0.2727 C 0 0 0 0 0 0 5.0494 -5.7185 0.0389 C 0 0 0 0 0 0 7.4696 -8.6178 -0.5162 C 0 0 0 0 0 0 7.5341 -9.1918 0.5639 O 0 0 0 0 0 0 8.3372 -8.8667 -1.4882 N 0 0 0 0 0 0 -3.6673 -2.0831 -0.1559 H 0 0 0 0 0 0 -2.0275 -2.6120 0.2015 H 0 0 0 0 0 0 -2.3858 -1.8307 -1.3369 H 0 0 0 0 0 0 -5.2780 1.8897 1.2134 H 0 0 0 0 0 0 -6.5228 4.0453 1.1850 H 0 0 0 0 0 0 -5.3176 6.1725 0.7087 H 0 0 0 0 0 0 -2.8712 6.1378 0.2475 H 0 0 0 0 0 0 -1.6319 3.9861 0.2667 H 0 0 0 0 0 0 -0.0503 2.8034 1.6585 H 0 0 0 0 0 0 -1.3762 2.8571 2.8271 H 0 0 0 0 0 0 -0.0937 1.6692 3.0049 H 0 0 0 0 0 0 0.0484 -0.8864 2.6693 H 0 0 0 0 0 0 1.5771 -2.1004 1.4467 H 0 0 0 0 0 0 1.1789 -3.0758 -2.8452 H 0 0 0 0 0 0 2.4285 -1.8319 -2.8080 H 0 0 0 0 0 0 3.1573 -4.1099 -0.5698 H 0 0 0 0 0 0 4.6010 -6.2097 -3.3212 H 0 0 0 0 0 0 6.2446 -7.9640 -2.9061 H 0 0 0 0 0 0 6.3802 -6.8913 1.2724 H 0 0 0 0 0 0 4.7171 -5.1139 0.8700 H 0 0 0 0 0 0 8.3011 -8.3311 -2.3387 H 0 0 0 0 0 0 9.0426 -9.5653 -1.3227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04465697 > -22.3287 > 0.000125433 > 1 > ZINC04465697-2026 $$$$ ZINC04465905 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.0346 -4.0193 -0.5980 C 0 0 0 0 0 0 6.0294 -2.9204 -0.9121 C 0 0 0 0 0 0 6.0711 -1.7332 -0.1524 C 0 0 0 0 0 0 7.0436 -0.7510 -0.4878 C 0 0 0 0 0 0 7.9176 -1.0058 -1.5755 C 0 0 0 0 0 0 7.7701 -2.2285 -2.2643 C 0 0 0 0 0 0 6.8514 -3.1586 -1.9455 N 0 0 0 0 0 0 8.9738 0.0153 -2.0030 C 0 0 0 0 0 0 9.7029 -0.3408 -3.1584 O 0 0 0 0 0 0 7.1555 0.5174 0.2719 C 0 0 0 0 0 0 6.2155 1.3845 0.4405 N 0 0 0 0 0 0 4.9946 1.1737 -0.1194 N 0 0 0 0 0 0 4.0044 2.0818 -0.1767 C 0 0 0 0 0 0 4.1223 3.2110 0.2980 O 0 0 0 0 0 0 2.7501 1.5754 -0.8296 C 0 0 0 0 0 0 1.7503 2.5055 -1.4462 C 0 0 0 0 0 0 1.8924 3.9170 -1.5221 C 0 0 0 0 0 0 0.9039 4.7160 -2.1276 C 0 0 0 0 0 0 -0.2432 4.1232 -2.6800 C 0 0 0 0 0 0 -0.3955 2.7268 -2.6332 C 0 0 0 0 0 0 0.5921 1.9167 -2.0277 C 0 0 0 0 0 0 0.4217 0.4198 -2.0126 C 0 0 0 0 0 0 -0.5782 -0.1091 -2.4984 O 0 0 0 0 0 0 1.4267 -0.2742 -1.4175 N 0 0 0 0 0 0 2.5539 0.2927 -0.8548 N 0 0 0 0 0 0 1.4279 -1.7387 -1.4176 C 0 0 0 0 0 0 1.8531 -2.3300 -2.7525 C 0 0 0 0 0 0 0.9051 -2.9307 -3.6072 C 0 0 0 0 0 0 1.3129 -3.4826 -4.8375 C 0 0 0 0 0 0 2.6688 -3.4375 -5.2167 C 0 0 0 0 0 0 3.6166 -2.8323 -4.3692 C 0 0 0 0 0 0 3.2075 -2.2738 -3.1437 C 0 0 0 0 0 0 5.1875 -1.5708 0.8849 O 0 0 0 0 0 0 4.0309 -3.6084 -0.4995 H 0 0 0 0 0 0 5.0146 -4.7750 -1.3837 H 0 0 0 0 0 0 5.3005 -4.5034 0.3411 H 0 0 0 0 0 0 8.4001 -2.4828 -3.1035 H 0 0 0 0 0 0 8.4908 0.9750 -2.1947 H 0 0 0 0 0 0 9.6820 0.1631 -1.1863 H 0 0 0 0 0 0 10.3173 0.3498 -3.3649 H 0 0 0 0 0 0 8.1300 0.7440 0.7049 H 0 0 0 0 0 0 4.8232 0.2518 -0.5086 H 0 0 0 0 0 0 2.7559 4.4285 -1.1279 H 0 0 0 0 0 0 1.0304 5.7886 -2.1690 H 0 0 0 0 0 0 -1.0017 4.7364 -3.1459 H 0 0 0 0 0 0 -1.2746 2.2733 -3.0709 H 0 0 0 0 0 0 2.0927 -2.1183 -0.6399 H 0 0 0 0 0 0 0.4361 -2.1097 -1.1512 H 0 0 0 0 0 0 -0.1385 -2.9612 -3.3269 H 0 0 0 0 0 0 0.5841 -3.9400 -5.4910 H 0 0 0 0 0 0 2.9815 -3.8644 -6.1586 H 0 0 0 0 0 0 4.6583 -2.7973 -4.6561 H 0 0 0 0 0 0 3.9395 -1.8072 -2.5014 H 0 0 0 0 0 0 5.3304 -0.7973 1.4178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC04465905 > 50.7805 > 9.90022e-05 > 1 > ZINC04465905-2027 $$$$ ZINC04465930 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.5880 0.6141 1.2045 C 0 0 0 0 0 0 -5.8424 -0.0946 0.0119 C 0 0 0 0 0 0 -5.4325 -1.4440 -0.1220 C 0 0 0 0 0 0 -4.7500 -2.0663 0.9459 C 0 0 0 0 0 0 -4.4885 -1.3517 2.1297 C 0 0 0 0 0 0 -4.9090 -0.0151 2.2666 C 0 0 0 0 0 0 -3.5857 -2.1320 3.4674 S 0 0 0 0 0 0 -3.5565 -3.5890 3.2764 O 0 0 0 0 0 0 -3.9974 -1.5309 4.7437 O 0 0 0 0 0 0 -1.9664 -1.5851 3.2368 N 0 0 0 0 0 0 -1.2231 -1.5668 2.1166 C 0 0 0 0 0 0 -1.3875 -2.5320 1.0982 C 0 0 0 0 0 0 -0.6043 -2.4739 -0.0704 C 0 0 0 0 0 0 0.3584 -1.4593 -0.2238 C 0 0 0 0 0 0 0.5401 -0.5055 0.7950 C 0 0 0 0 0 0 -0.2458 -0.5606 1.9627 C 0 0 0 0 0 0 1.3182 -1.3856 -1.6542 Cl 0 0 0 0 0 0 -5.6598 -2.2081 -1.3934 C 0 0 0 0 0 0 -4.8455 -3.0482 -1.7721 O 0 0 0 0 0 0 -6.8144 -1.9399 -2.0200 N 0 0 0 0 0 0 -7.2291 -2.5430 -3.1639 N 0 0 0 0 0 0 -8.3266 -2.1684 -3.7306 C 0 0 0 0 0 0 -9.1510 -0.9981 -3.3575 C 0 0 0 0 0 0 -8.5519 0.2640 -3.1276 C 0 0 0 0 0 0 -9.3357 1.3777 -2.7657 C 0 0 0 0 0 0 -10.7327 1.2483 -2.6551 C 0 0 0 0 0 0 -11.3409 0.0081 -2.9174 C 0 0 0 0 0 0 -10.5600 -1.1131 -3.2553 C 0 0 0 0 0 0 -11.2104 -2.3010 -3.4379 O 0 0 0 0 0 0 -12.6980 -0.1173 -2.8727 O 0 0 0 0 0 0 -5.9030 1.6434 1.3020 H 0 0 0 0 0 0 -6.3393 0.4140 -0.8018 H 0 0 0 0 0 0 -4.4179 -3.0916 0.8570 H 0 0 0 0 0 0 -4.7009 0.5176 3.1834 H 0 0 0 0 0 0 -1.6483 -1.0113 3.9997 H 0 0 0 0 0 0 -2.1046 -3.3329 1.2008 H 0 0 0 0 0 0 -0.7410 -3.2114 -0.8480 H 0 0 0 0 0 0 1.2832 0.2692 0.6774 H 0 0 0 0 0 0 -0.0940 0.1830 2.7313 H 0 0 0 0 0 0 -7.4541 -1.2764 -1.6131 H 0 0 0 0 0 0 -8.6936 -2.7725 -4.5613 H 0 0 0 0 0 0 -7.4836 0.3854 -3.2417 H 0 0 0 0 0 0 -8.8690 2.3365 -2.5898 H 0 0 0 0 0 0 -11.3392 2.1038 -2.3935 H 0 0 0 0 0 0 -11.9658 -2.3555 -2.8695 H 0 0 0 0 0 0 -13.0164 -0.6635 -3.5775 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC04465930 > -3.40826 > 0.000116045 > 1 > ZINC04465930-2028 $$$$ ZINC04466084 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -14.5718 -0.1037 0.0334 C 0 0 0 0 0 0 -13.5654 0.8361 0.3798 O 0 0 0 0 0 0 -12.2615 0.3973 0.4471 C 0 0 0 0 0 0 -11.2808 1.3549 0.7662 C 0 0 0 0 0 0 -9.9221 0.9961 0.8567 C 0 0 0 0 0 0 -9.5069 -0.3355 0.6205 C 0 0 0 0 0 0 -10.4950 -1.2971 0.3137 C 0 0 0 0 0 0 -11.8553 -0.9402 0.2227 C 0 0 0 0 0 0 -8.0882 -0.7807 0.7181 C 0 0 0 0 0 0 -7.0073 -0.1411 0.5041 N 0 0 0 0 0 0 -7.2123 1.1579 0.0213 O 0 0 0 0 0 0 -5.9461 1.7616 -0.2137 C 0 0 0 0 0 0 -6.0790 3.2160 -0.6896 C 0 0 0 0 0 0 -7.2572 3.7449 -0.8408 N 0 0 0 0 0 0 -7.3429 5.0721 -1.2712 C 0 0 0 0 0 0 -8.6133 5.6646 -1.4189 C 0 0 0 0 0 0 -8.7286 7.0000 -1.8517 C 0 0 0 0 0 0 -7.5728 7.7508 -2.1406 C 0 0 0 0 0 0 -6.3002 7.1647 -1.9962 C 0 0 0 0 0 0 -6.1839 5.8262 -1.5612 C 0 0 0 0 0 0 -4.8432 5.1685 -1.3988 C 0 0 0 0 0 0 -3.8150 5.7903 -1.6853 O 0 0 0 0 0 0 -4.8444 3.8903 -0.9114 N 0 0 0 0 0 0 -3.6686 3.1699 -0.7731 N 0 0 0 0 0 0 -2.7508 3.5674 0.0465 C 0 0 0 0 0 0 -1.4690 2.8583 0.2483 C 0 0 0 0 0 0 -0.6241 3.3391 1.2743 C 0 0 0 0 0 0 0.6108 2.7203 1.5461 C 0 0 0 0 0 0 1.0216 1.6086 0.7918 C 0 0 0 0 0 0 0.1952 1.1192 -0.2378 C 0 0 0 0 0 0 -1.0419 1.7353 -0.5164 C 0 0 0 0 0 0 -1.7882 1.2172 -1.5378 O 0 0 0 0 0 0 2.2196 1.0175 1.0660 O 0 0 0 0 0 0 -14.3964 -0.5295 -0.9555 H 0 0 0 0 0 0 -14.6363 -0.9074 0.7680 H 0 0 0 0 0 0 -15.5390 0.3982 0.0088 H 0 0 0 0 0 0 -11.5746 2.3789 0.9450 H 0 0 0 0 0 0 -9.2042 1.7597 1.1169 H 0 0 0 0 0 0 -10.2126 -2.3248 0.1359 H 0 0 0 0 0 0 -12.5681 -1.7126 -0.0213 H 0 0 0 0 0 0 -7.9830 -1.8280 1.0133 H 0 0 0 0 0 0 -5.4117 1.1822 -0.9687 H 0 0 0 0 0 0 -5.3611 1.7403 0.7078 H 0 0 0 0 0 0 -9.5042 5.0928 -1.2007 H 0 0 0 0 0 0 -9.7057 7.4468 -1.9632 H 0 0 0 0 0 0 -7.6617 8.7747 -2.4742 H 0 0 0 0 0 0 -5.4137 7.7414 -2.2207 H 0 0 0 0 0 0 -2.9171 4.4722 0.6342 H 0 0 0 0 0 0 -0.9167 4.1922 1.8692 H 0 0 0 0 0 0 1.2449 3.0993 2.3351 H 0 0 0 0 0 0 0.5009 0.2682 -0.8283 H 0 0 0 0 0 0 -2.5648 1.7408 -1.6939 H 0 0 0 0 0 0 2.4244 0.2870 0.5022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC04466084 > 67.7794 > 0.000102924 > 1 > ZINC04466084-2029 $$$$ ZINC04466195 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3000 7.4059 -2.7152 C 0 0 0 0 0 0 -2.2073 6.4228 -2.2792 C 0 0 0 0 0 0 -1.7328 5.2442 -1.6732 C 0 0 0 0 0 0 -0.3494 5.0286 -1.4936 C 0 0 0 0 0 0 0.5530 6.0303 -1.9237 C 0 0 0 0 0 0 0.0816 7.2102 -2.5323 C 0 0 0 0 0 0 0.0672 3.7506 -0.8801 C 0 0 0 0 0 0 1.1968 3.0204 -1.0948 C 0 0 0 0 0 0 1.4584 1.7443 -0.4024 C 0 0 0 0 0 0 2.5202 1.1223 -0.4642 O 0 0 0 0 0 0 0.3902 1.2456 0.2390 N 0 0 0 0 0 0 0.3544 0.0994 0.9718 N 0 0 0 0 0 0 -0.7931 -0.4054 1.2847 C 0 0 0 0 0 0 -2.1119 0.1464 0.8931 C 0 0 0 0 0 0 -2.3704 1.5227 1.1109 C 0 0 0 0 0 0 -3.5562 2.0946 0.6409 C 0 0 0 0 0 0 -4.5256 1.2994 0.0468 C 0 0 0 0 0 0 -4.3442 -0.0794 -0.1140 C 0 0 0 0 0 0 -3.1234 -0.6656 0.2940 C 0 0 0 0 0 0 -2.9452 -2.1080 0.0628 N 0 3 0 0 0 0 -3.8465 -2.8567 0.4280 O 0 0 0 0 0 0 -1.9309 -2.4959 -0.5084 O 0 5 0 0 0 0 -5.6046 2.0045 -0.3342 O 0 0 0 0 0 0 2.1379 3.4287 -2.0451 N 0 0 0 0 0 0 3.4050 3.7934 -1.7931 C 0 0 0 0 0 0 3.8961 3.8891 -0.6693 O 0 0 0 0 0 0 4.2246 4.0945 -3.0152 C 0 0 0 0 0 0 3.6550 4.7438 -4.1368 C 0 0 0 0 0 0 4.4442 5.0321 -5.2680 C 0 0 0 0 0 0 5.8083 4.6831 -5.2841 C 0 0 0 0 0 0 6.3857 4.0521 -4.1657 C 0 0 0 0 0 0 5.5971 3.7645 -3.0342 C 0 0 0 0 0 0 -1.6663 8.3129 -3.1729 H 0 0 0 0 0 0 -3.2718 6.5667 -2.3953 H 0 0 0 0 0 0 -2.4476 4.5044 -1.3304 H 0 0 0 0 0 0 1.6130 5.9271 -1.7587 H 0 0 0 0 0 0 0.7810 7.9713 -2.8446 H 0 0 0 0 0 0 -0.6615 3.4169 -0.1541 H 0 0 0 0 0 0 -0.4943 1.7317 0.1604 H 0 0 0 0 0 0 -0.7960 -1.3377 1.8500 H 0 0 0 0 0 0 -1.6556 2.1587 1.6128 H 0 0 0 0 0 0 -5.1175 -0.6762 -0.5724 H 0 0 0 0 0 0 -5.2073 2.8303 0.0013 H 0 0 0 0 0 0 1.8359 3.4233 -3.0033 H 0 0 0 0 0 0 2.6147 5.0372 -4.1350 H 0 0 0 0 0 0 4.0034 5.5266 -6.1215 H 0 0 0 0 0 0 6.4134 4.9051 -6.1509 H 0 0 0 0 0 0 7.4336 3.7895 -4.1713 H 0 0 0 0 0 0 6.0417 3.2840 -2.1730 H 0 0 0 0 0 0 -3.8080 3.4308 0.7294 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 3 20 1 22 -1 50 -1 M END > ZINC04466195 > -40.1015 > 8.18369e-05 > 1 > ZINC04466195-2030 $$$$ ZINC04466268 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.5656 2.7437 -3.3353 C 0 0 0 0 0 0 -3.5144 1.8190 -3.9310 C 0 0 0 0 0 0 -3.1315 1.8127 -5.2332 C 0 0 0 0 0 0 -3.6823 2.6780 -6.2735 C 0 0 0 0 0 0 -4.6911 3.3738 -6.1764 O 0 0 0 0 0 0 -2.9234 2.6211 -7.3828 N 0 0 0 0 0 0 -3.1082 3.2831 -8.6271 C 0 0 0 0 0 0 -1.9698 3.4741 -9.4388 C 0 0 0 0 0 0 -2.0827 4.1014 -10.6955 C 0 0 0 0 0 0 -3.3408 4.5446 -11.1623 C 0 0 0 0 0 0 -4.4834 4.3251 -10.3653 C 0 0 0 0 0 0 -4.3718 3.7022 -9.1069 C 0 0 0 0 0 0 -3.4835 5.1996 -12.5043 C 0 0 0 0 0 0 -4.4822 5.0571 -13.1985 O 0 0 0 0 0 0 -2.4929 6.0027 -12.8694 N 0 0 0 0 0 0 -2.9625 0.9756 -2.9750 N 0 0 0 0 0 0 -1.9022 0.1069 -3.2398 N 0 0 0 0 0 0 -0.7684 0.0117 -2.4522 C 0 0 0 0 0 0 0.1665 -0.7559 -2.6560 O 0 0 0 0 0 0 -0.8385 0.8795 -1.4303 O 0 0 0 0 0 0 0.2393 0.9606 -0.5132 C 0 0 0 0 0 0 0.0040 2.0264 0.5404 C 0 0 0 0 0 0 -0.5254 3.2823 0.1792 C 0 0 0 0 0 0 -0.7317 4.2763 1.1560 C 0 0 0 0 0 0 -0.4037 4.0272 2.5121 C 0 0 0 0 0 0 0.1328 2.7719 2.8614 C 0 0 0 0 0 0 0.3391 1.7772 1.8858 C 0 0 0 0 0 0 -0.5716 4.9381 3.5316 O 0 0 0 0 0 0 -1.1165 6.2096 3.2108 C 0 0 0 0 0 0 -4.6774 2.6132 -2.2584 H 0 0 0 0 0 0 -4.3029 3.7870 -3.5150 H 0 0 0 0 0 0 -5.5386 2.5567 -3.7918 H 0 0 0 0 0 0 -2.3647 1.1153 -5.5322 H 0 0 0 0 0 0 -2.0760 2.0864 -7.2981 H 0 0 0 0 0 0 -0.9974 3.1431 -9.1047 H 0 0 0 0 0 0 -1.1990 4.2239 -11.3040 H 0 0 0 0 0 0 -5.4552 4.6369 -10.7227 H 0 0 0 0 0 0 -5.2722 3.5457 -8.5308 H 0 0 0 0 0 0 -1.7216 6.1604 -12.2442 H 0 0 0 0 0 0 -2.5795 6.4832 -13.7496 H 0 0 0 0 0 0 -3.1682 1.1229 -1.9939 H 0 0 0 0 0 0 -2.0082 -0.5342 -4.0116 H 0 0 0 0 0 0 0.3790 -0.0076 -0.0301 H 0 0 0 0 0 0 1.1616 1.1938 -1.0473 H 0 0 0 0 0 0 -0.7772 3.4844 -0.8521 H 0 0 0 0 0 0 -1.1422 5.2222 0.8379 H 0 0 0 0 0 0 0.3889 2.5730 3.8918 H 0 0 0 0 0 0 0.7535 0.8227 2.1758 H 0 0 0 0 0 0 -1.1895 6.8088 4.1183 H 0 0 0 0 0 0 -0.4800 6.7506 2.5093 H 0 0 0 0 0 0 -2.1205 6.1196 2.7939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04466268 > -22.8184 > 0.000108061 > 1 > ZINC04466268-2031 $$$$ ZINC04467671 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.2620 3.0648 -5.5450 C 0 0 0 0 0 0 0.7069 2.1352 -4.4294 C 0 0 0 0 0 0 -0.1688 1.1232 -3.9823 C 0 0 0 0 0 0 0.2260 0.2396 -2.9603 C 0 0 0 0 0 0 1.5034 0.3592 -2.3832 C 0 0 0 0 0 0 2.3813 1.3673 -2.8228 C 0 0 0 0 0 0 1.9869 2.2699 -3.8352 C 0 0 0 0 0 0 2.8763 3.2600 -4.2538 N 0 0 0 0 0 0 2.8530 4.3613 -3.5807 C 0 0 0 0 0 0 3.7039 5.3799 -3.9226 N 0 0 0 0 0 0 3.6806 6.5167 -3.2286 C 0 0 0 0 0 0 4.4071 7.4582 -3.5337 O 0 0 0 0 0 0 2.7129 6.4657 -2.1362 C 0 0 0 0 0 0 2.4723 7.4380 -1.2316 C 0 0 0 0 0 0 3.1149 8.6969 -0.9950 C 0 0 0 0 0 0 2.5945 9.9612 -1.0022 C 0 0 0 0 0 0 3.6439 10.8703 -0.6962 C 0 0 0 0 0 0 4.7746 10.1347 -0.4834 C 0 0 0 0 0 0 4.4603 8.7958 -0.6419 N 0 0 0 0 0 0 5.3798 7.7392 -0.4572 C 0 0 0 0 0 0 5.1142 6.7233 0.4871 C 0 0 0 0 0 0 6.0209 5.6566 0.6486 C 0 0 0 0 0 0 7.1907 5.6126 -0.1338 C 0 0 0 0 0 0 7.4734 6.6323 -1.0635 C 0 0 0 0 0 0 6.5657 7.6991 -1.2222 C 0 0 0 0 0 0 8.3288 4.2474 0.0791 S 0 0 0 0 0 0 7.6259 2.9846 -0.1786 O 0 0 0 0 0 0 9.5907 4.5749 -0.5965 O 0 0 0 0 0 0 8.6616 4.2904 1.7445 N 0 0 0 0 0 0 1.8621 4.9230 -2.1793 S 0 0 0 0 0 0 0.1300 4.0775 -5.1645 H 0 0 0 0 0 0 1.0089 3.0886 -6.3391 H 0 0 0 0 0 0 -0.6818 2.7404 -5.9833 H 0 0 0 0 0 0 -1.1480 1.0149 -4.4254 H 0 0 0 0 0 0 -0.4481 -0.5355 -2.6255 H 0 0 0 0 0 0 1.8129 -0.3245 -1.6063 H 0 0 0 0 0 0 3.3632 1.4457 -2.3781 H 0 0 0 0 0 0 4.3346 5.2812 -4.7000 H 0 0 0 0 0 0 1.7045 7.2189 -0.5050 H 0 0 0 0 0 0 1.5665 10.2097 -1.2229 H 0 0 0 0 0 0 3.5765 11.9469 -0.6346 H 0 0 0 0 0 0 5.7771 10.4398 -0.2202 H 0 0 0 0 0 0 4.2112 6.7598 1.0791 H 0 0 0 0 0 0 5.8277 4.8663 1.3596 H 0 0 0 0 0 0 8.3743 6.5855 -1.6581 H 0 0 0 0 0 0 6.7591 8.4715 -1.9531 H 0 0 0 0 0 0 9.2972 5.0636 1.9271 H 0 0 0 0 0 0 9.0952 3.4060 2.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04467671 > -27.479 > 0.00011593 > 1 > ZINC04467671-2032 $$$$ ZINC04467708 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -0.9620 -1.0785 0.5034 C 0 0 0 0 0 0 -2.3572 -0.5264 0.1753 C 0 0 0 0 0 0 -2.5268 -0.2675 -1.3291 C 0 0 0 0 0 0 -2.6708 0.7190 0.9929 C 0 0 0 0 0 0 -1.8964 1.8890 0.8482 C 0 0 0 0 0 0 -2.1953 3.0404 1.6012 C 0 0 0 0 0 0 -3.2749 3.0457 2.5140 C 0 0 0 0 0 0 -4.0453 1.8718 2.6532 C 0 0 0 0 0 0 -3.7478 0.7181 1.9024 C 0 0 0 0 0 0 -3.6495 4.2221 3.3265 C 0 0 0 0 0 0 -3.5637 5.5458 3.0635 C 0 0 0 0 0 0 -3.1485 6.1228 1.7954 C 0 0 0 0 0 0 -3.4855 5.6871 0.6983 O 0 0 0 0 0 0 -2.3821 7.2115 2.0286 N 0 0 0 0 0 0 -1.7655 8.0925 1.1881 C 0 0 0 0 0 0 -1.7540 8.0979 -0.4896 S 0 0 0 0 0 0 -1.0980 8.9945 1.9635 N 0 0 0 0 0 0 -0.3912 10.1630 1.5679 C 0 0 0 0 0 0 0.9059 10.3658 2.0871 C 0 0 0 0 0 0 1.6226 11.5367 1.7683 C 0 0 0 0 0 0 1.0373 12.5127 0.9382 C 0 0 0 0 0 0 -0.2658 12.3311 0.4358 C 0 0 0 0 0 0 -0.9836 11.1625 0.7592 C 0 0 0 0 0 0 1.9458 14.0108 0.5514 S 0 0 0 0 0 0 3.3724 13.7057 0.7424 O 0 0 0 0 0 0 1.4850 14.4719 -0.7712 O 0 0 0 0 0 0 1.4422 15.0451 1.7793 N 0 0 0 0 0 0 0.3972 15.7966 1.6872 C 0 0 0 0 0 0 -0.4285 15.9371 0.5971 N 0 0 0 0 0 0 0.0177 16.5700 2.7563 N 0 0 0 0 0 0 -0.1761 -0.3690 0.2440 H 0 0 0 0 0 0 -0.8714 -1.2992 1.5674 H 0 0 0 0 0 0 -0.7665 -2.0019 -0.0422 H 0 0 0 0 0 0 -3.0802 -1.2955 0.4517 H 0 0 0 0 0 0 -2.3585 -1.1764 -1.9069 H 0 0 0 0 0 0 -3.5354 0.0824 -1.5519 H 0 0 0 0 0 0 -1.8288 0.4881 -1.6904 H 0 0 0 0 0 0 -1.0704 1.9121 0.1527 H 0 0 0 0 0 0 -1.5765 3.9135 1.4648 H 0 0 0 0 0 0 -4.8813 1.8509 3.3368 H 0 0 0 0 0 0 -4.3571 -0.1653 2.0252 H 0 0 0 0 0 0 -4.0234 3.9646 4.3066 H 0 0 0 0 0 0 -3.8652 6.2206 3.8506 H 0 0 0 0 0 0 -2.2573 7.3793 3.0086 H 0 0 0 0 0 0 -0.9995 8.7751 2.9402 H 0 0 0 0 0 0 1.3676 9.6229 2.7213 H 0 0 0 0 0 0 2.6196 11.6949 2.1539 H 0 0 0 0 0 0 -0.7085 13.0906 -0.1911 H 0 0 0 0 0 0 -1.9860 11.0357 0.3748 H 0 0 0 0 0 0 -0.1360 15.5766 -0.3086 H 0 0 0 0 0 0 -1.1883 16.5936 0.5137 H 0 0 0 0 0 0 0.5631 16.5937 3.6066 H 0 0 0 0 0 0 -0.7647 17.2040 2.7814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04467708 > 14.6387 > 0.000104832 > 1 > ZINC04467708-2033 $$$$ ZINC04467715 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -6.4760 6.4492 0.0675 C 0 0 0 0 0 0 -5.4089 7.5315 0.0629 C 0 0 0 0 0 0 -5.8006 8.8873 0.0697 C 0 0 0 0 0 0 -4.8323 9.9086 0.0656 C 0 0 0 0 0 0 -3.4649 9.5780 0.0547 C 0 0 0 0 0 0 -3.0671 8.2276 0.0479 C 0 0 0 0 0 0 -4.0333 7.1973 0.0520 C 0 0 0 0 0 0 -3.6643 5.9038 0.0455 N 0 0 0 0 0 0 -2.3350 5.3200 0.0341 C 0 0 0 0 0 0 -2.3902 3.7911 0.0299 C 0 0 0 0 0 0 -3.4835 3.2220 0.0364 O 0 0 0 0 0 0 -1.2139 3.1494 0.0190 N 0 0 0 0 0 0 -1.0934 1.7900 0.0140 N 0 0 0 0 0 0 0.0528 1.1921 0.0034 C 0 0 0 0 0 0 1.3478 1.8484 -0.0046 C 0 0 0 0 0 0 2.4084 1.1254 -0.0150 N 0 0 0 0 0 0 3.6077 1.7607 -0.0223 N 0 0 0 0 0 0 4.7867 1.1237 -0.0335 C 0 0 0 0 0 0 4.9025 -0.1036 -0.0384 O 0 0 0 0 0 0 6.0401 2.0010 -0.0404 C 0 0 0 0 0 0 7.2528 1.2025 -0.0529 N 0 0 0 0 0 0 8.5389 1.5970 -0.0618 C 0 0 0 0 0 0 8.8773 2.9683 -0.0598 C 0 0 0 0 0 0 10.2267 3.3696 -0.0692 C 0 0 0 0 0 0 11.2482 2.4025 -0.0808 C 0 0 0 0 0 0 10.9185 1.0342 -0.0830 C 0 0 0 0 0 0 9.5680 0.6249 -0.0735 C 0 0 0 0 0 0 9.2409 -0.8595 -0.0761 C 0 0 0 0 0 0 -6.3713 5.8174 0.9501 H 0 0 0 0 0 0 -7.4791 6.8753 0.0760 H 0 0 0 0 0 0 -6.3842 5.8225 -0.8202 H 0 0 0 0 0 0 -6.8480 9.1514 0.0780 H 0 0 0 0 0 0 -5.1392 10.9447 0.0708 H 0 0 0 0 0 0 -2.7199 10.3598 0.0516 H 0 0 0 0 0 0 -2.0135 7.9958 0.0396 H 0 0 0 0 0 0 -4.3842 5.1865 0.0487 H 0 0 0 0 0 0 -1.7851 5.6556 0.9142 H 0 0 0 0 0 0 -1.7980 5.6609 -0.8520 H 0 0 0 0 0 0 -0.3643 3.6876 0.0142 H 0 0 0 0 0 0 0.0711 0.1011 -0.0001 H 0 0 0 0 0 0 1.3919 2.9374 -0.0016 H 0 0 0 0 0 0 3.5919 2.7682 -0.0189 H 0 0 0 0 0 0 6.0214 2.6443 -0.9210 H 0 0 0 0 0 0 6.0354 2.6382 0.8448 H 0 0 0 0 0 0 7.0431 0.2083 -0.0546 H 0 0 0 0 0 0 8.1094 3.7262 -0.0509 H 0 0 0 0 0 0 10.4769 4.4201 -0.0676 H 0 0 0 0 0 0 12.2844 2.7090 -0.0881 H 0 0 0 0 0 0 11.7102 0.2993 -0.0919 H 0 0 0 0 0 0 8.6525 -1.1164 -0.9575 H 0 0 0 0 0 0 10.1444 -1.4689 -0.0855 H 0 0 0 0 0 0 8.6668 -1.1226 0.8129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04467715 > 0.0168442 > 9.77227e-05 > 1 > ZINC04467715-2034 $$$$ ZINC04467774 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.5999 9.6567 -1.8257 C 0 0 0 0 0 0 2.0252 9.1468 -1.8328 C 0 0 0 0 0 0 2.3100 7.8007 -1.5408 C 0 0 0 0 0 0 3.6489 7.3833 -1.5641 C 0 0 0 0 0 0 3.8798 5.9885 -1.2135 C 0 0 0 0 0 0 2.8927 5.1794 -0.7710 C 0 0 0 0 0 0 1.4955 5.7477 -0.5518 C 0 0 0 0 0 0 0.4866 5.2975 0.0931 N 0 0 0 0 0 0 0.5044 4.2221 0.9797 C 0 0 0 0 0 0 1.3084 4.2275 2.1416 C 0 0 0 0 0 0 1.3187 3.1115 2.9993 C 0 0 0 0 0 0 0.5077 1.9953 2.7164 C 0 0 0 0 0 0 -0.3406 2.0018 1.5852 C 0 0 0 0 0 0 -0.3384 3.1211 0.7272 C 0 0 0 0 0 0 -1.1993 0.8197 1.2522 C 0 0 0 0 0 0 -1.4676 0.5149 0.0956 O 0 0 0 0 0 0 -1.7109 0.1603 2.2828 N 0 0 0 0 0 0 1.2921 6.9183 -1.2590 O 0 0 0 0 0 0 3.3341 3.8370 -0.3876 C 0 0 0 0 0 0 4.4228 3.6075 0.1419 O 0 0 0 0 0 0 2.4952 2.8640 -0.7912 N 0 0 0 0 0 0 2.5304 1.4665 -0.5212 C 0 0 0 0 0 0 1.6456 0.6500 -1.2583 C 0 0 0 0 0 0 1.5819 -0.7362 -1.0201 C 0 0 0 0 0 0 2.4007 -1.3204 -0.0360 C 0 0 0 0 0 0 3.2788 -0.5162 0.7125 C 0 0 0 0 0 0 3.3446 0.8699 0.4744 C 0 0 0 0 0 0 4.0523 -1.0768 1.6718 F 0 0 0 0 0 0 4.6669 8.3141 -1.8719 C 0 0 0 0 0 0 4.2646 9.6396 -2.1532 C 0 0 0 0 0 0 2.9780 10.0482 -2.1345 N 0 0 0 0 0 0 6.1344 7.8992 -1.8865 C 0 0 0 0 0 0 7.0367 8.9362 -2.2123 O 0 0 0 0 0 0 0.1387 9.4678 -0.8564 H 0 0 0 0 0 0 0.5592 10.7286 -2.0213 H 0 0 0 0 0 0 0.0158 9.1455 -2.5905 H 0 0 0 0 0 0 4.8852 5.6086 -1.3246 H 0 0 0 0 0 0 1.9370 5.0766 2.3690 H 0 0 0 0 0 0 1.9598 3.1087 3.8689 H 0 0 0 0 0 0 0.5521 1.1344 3.3673 H 0 0 0 0 0 0 -0.9775 3.1208 -0.1451 H 0 0 0 0 0 0 -1.5237 0.4779 3.2185 H 0 0 0 0 0 0 -2.3182 -0.6190 2.0915 H 0 0 0 0 0 0 1.6751 3.1803 -1.2853 H 0 0 0 0 0 0 0.9910 1.0794 -2.0033 H 0 0 0 0 0 0 0.8919 -1.3475 -1.5834 H 0 0 0 0 0 0 2.3512 -2.3821 0.1549 H 0 0 0 0 0 0 4.0151 1.4519 1.0870 H 0 0 0 0 0 0 4.9850 10.4064 -2.3963 H 0 0 0 0 0 0 6.4009 7.5065 -0.9040 H 0 0 0 0 0 0 6.2676 7.0909 -2.6069 H 0 0 0 0 0 0 7.9202 8.5973 -2.1847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 31 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04467774 > -19.9376 > 9.19033e-05 > 1 > ZINC04467774-2035 $$$$ ZINC04468188 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.3013 -1.4068 7.6190 C 0 0 0 0 0 0 -3.1975 -0.8025 6.2341 C 0 0 0 0 0 0 -3.7966 0.4424 5.9576 C 0 0 0 0 0 0 -3.6991 1.0081 4.6717 C 0 0 0 0 0 0 -2.9920 0.3349 3.6463 C 0 0 0 0 0 0 -2.4007 -0.9148 3.9294 C 0 0 0 0 0 0 -2.4986 -1.4795 5.2154 C 0 0 0 0 0 0 -2.8556 0.8271 2.3203 N 0 0 0 0 0 0 -3.0785 2.0602 1.8323 C 0 0 0 0 0 0 -3.4546 3.0300 2.4865 O 0 0 0 0 0 0 -2.7919 2.2308 0.3449 C 0 0 0 0 0 0 -1.3497 2.2872 0.1095 N 0 0 0 0 0 0 -0.5570 3.4414 0.2599 C 0 0 0 0 0 0 -0.9385 4.7066 0.7449 C 0 0 0 0 0 0 0.0495 5.7118 0.8165 C 0 0 0 0 0 0 1.3796 5.4440 0.4146 C 0 0 0 0 0 0 1.7454 4.1669 -0.0676 C 0 0 0 0 0 0 0.7489 3.1683 -0.1427 C 0 0 0 0 0 0 0.7739 1.7641 -0.5781 C 0 0 0 0 0 0 1.7299 1.0341 -1.0473 N 0 0 0 0 0 0 2.9630 1.5631 -1.2497 N 0 0 0 0 0 0 4.0377 0.8598 -1.6314 C 0 0 0 0 0 0 4.0511 -0.3625 -1.7596 O 0 0 0 0 0 0 5.2873 1.6736 -1.8073 C 0 0 0 0 0 0 5.2432 2.9696 -2.3743 C 0 0 0 0 0 0 6.4266 3.7169 -2.5366 C 0 0 0 0 0 0 7.6648 3.1731 -2.1439 C 0 0 0 0 0 0 7.7188 1.8776 -1.5947 C 0 0 0 0 0 0 6.5358 1.1299 -1.4346 C 0 0 0 0 0 0 8.7885 3.8844 -2.2972 N 0 0 0 0 0 0 -0.6130 1.2720 -0.3726 C 0 0 0 0 0 0 -1.0178 0.1254 -0.5736 O 0 0 0 0 0 0 -4.2323 -1.1113 8.1037 H 0 0 0 0 0 0 -3.2784 -2.4959 7.5723 H 0 0 0 0 0 0 -2.4695 -1.0713 8.2387 H 0 0 0 0 0 0 -4.3369 0.9715 6.7292 H 0 0 0 0 0 0 -4.1819 1.9575 4.4972 H 0 0 0 0 0 0 -1.8606 -1.4519 3.1629 H 0 0 0 0 0 0 -2.0343 -2.4345 5.4146 H 0 0 0 0 0 0 -2.4906 0.1660 1.6482 H 0 0 0 0 0 0 -3.2603 3.1481 -0.0126 H 0 0 0 0 0 0 -3.2557 1.4166 -0.2149 H 0 0 0 0 0 0 -1.9512 4.9064 1.0684 H 0 0 0 0 0 0 -0.2127 6.6916 1.1909 H 0 0 0 0 0 0 2.1237 6.2250 0.4858 H 0 0 0 0 0 0 2.7698 3.9901 -0.3519 H 0 0 0 0 0 0 3.0632 2.5518 -1.0997 H 0 0 0 0 0 0 4.3086 3.3967 -2.7060 H 0 0 0 0 0 0 6.3752 4.7052 -2.9700 H 0 0 0 0 0 0 8.6617 1.4439 -1.2946 H 0 0 0 0 0 0 6.5851 0.1325 -1.0199 H 0 0 0 0 0 0 9.6882 3.4420 -2.1757 H 0 0 0 0 0 0 8.7905 4.7261 -2.8545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 M END > ZINC04468188 > 45.4472 > 9.85877e-05 > 1 > ZINC04468188-2036 $$$$ ZINC04468349 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -6.6589 -0.2349 1.9984 C 0 0 0 0 0 0 -5.3714 -0.3126 2.5697 C 0 0 0 0 0 0 -5.1697 -1.0309 3.7647 C 0 0 0 0 0 0 -6.2668 -1.6621 4.3785 C 0 0 0 0 0 0 -7.5779 -1.5975 3.8156 C 0 0 0 0 0 0 -7.7543 -0.8750 2.6173 C 0 0 0 0 0 0 -8.4937 -2.2827 4.5906 N 0 0 0 0 0 0 -7.7275 -2.7278 5.5827 C 0 0 0 0 0 0 -6.4172 -2.4125 5.5375 N 0 0 0 0 0 0 -5.4090 -2.7632 6.5215 C 0 0 0 0 0 0 -5.5792 -1.9070 7.7740 C 0 0 0 0 0 0 -6.0123 -2.4160 8.8047 O 0 0 0 0 0 0 -5.2655 -0.6093 7.6548 N 0 0 0 0 0 0 -5.4662 0.3187 8.6247 N 0 0 0 0 0 0 -5.1937 1.5607 8.4090 C 0 0 0 0 0 0 -4.5807 2.1473 7.2324 C 0 0 0 0 0 0 -4.5429 3.4494 6.8152 C 0 0 0 0 0 0 -3.7961 3.4629 5.6033 C 0 0 0 0 0 0 -3.4081 2.1728 5.3757 C 0 0 0 0 0 0 -3.8905 1.3600 6.3562 O 0 0 0 0 0 0 -2.6239 1.5370 4.3231 C 0 0 0 0 0 0 -1.9261 0.3322 4.5747 C 0 0 0 0 0 0 -1.1918 -0.2958 3.5496 C 0 0 0 0 0 0 -1.1455 0.2855 2.2701 C 0 0 0 0 0 0 -1.8252 1.4886 2.0059 C 0 0 0 0 0 0 -2.5596 2.1137 3.0334 C 0 0 0 0 0 0 -0.2466 -0.5446 0.9644 S 0 0 0 0 0 0 1.1621 -0.6890 1.3517 O 0 0 0 0 0 0 -0.6298 0.0476 -0.3240 O 0 0 0 0 0 0 -0.9183 -2.1061 0.9800 N 0 0 0 0 0 0 -6.8078 0.3162 1.0795 H 0 0 0 0 0 0 -4.5354 0.1798 2.0897 H 0 0 0 0 0 0 -4.1823 -1.0969 4.1922 H 0 0 0 0 0 0 -8.7414 -0.8201 2.1846 H 0 0 0 0 0 0 -8.1445 -3.3076 6.3958 H 0 0 0 0 0 0 -4.4130 -2.6265 6.1001 H 0 0 0 0 0 0 -5.5128 -3.8188 6.7766 H 0 0 0 0 0 0 -4.9218 -0.2573 6.7724 H 0 0 0 0 0 0 -5.4562 2.2739 9.1912 H 0 0 0 0 0 0 -5.0010 4.2893 7.3175 H 0 0 0 0 0 0 -3.5554 4.3104 4.9794 H 0 0 0 0 0 0 -1.9485 -0.1206 5.5564 H 0 0 0 0 0 0 -0.6595 -1.2190 3.7301 H 0 0 0 0 0 0 -1.7820 1.9216 1.0167 H 0 0 0 0 0 0 -3.0850 3.0333 2.8165 H 0 0 0 0 0 0 -0.3113 -2.7136 0.4346 H 0 0 0 0 0 0 -1.8463 -2.0626 0.5652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC04468349 > -13.5656 > 0.000100358 > 1 > ZINC04468349-2037 $$$$ ZINC04468359 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.3853 1.2747 -0.7399 C 0 0 0 0 0 0 2.1441 1.2761 -1.2485 C 0 0 0 0 0 0 1.3959 2.5218 -1.6832 C 0 0 0 0 0 0 1.0971 2.5223 -3.1092 N 0 0 0 0 0 0 1.7166 3.1676 -4.1206 C 0 0 0 0 0 0 1.1809 2.9319 -5.3188 N 0 0 0 0 0 0 0.1250 2.0801 -5.0860 N 0 0 0 0 0 0 0.1227 1.8655 -3.7690 C 0 0 0 0 0 0 -1.0214 0.8203 -2.9325 S 0 0 0 0 0 0 -1.4826 -0.2813 -4.3175 C 0 0 0 0 0 0 -1.9935 -1.6487 -3.8659 C 0 0 0 0 0 0 -2.7239 -2.3107 -4.5995 O 0 0 0 0 0 0 -1.5775 -2.0623 -2.6608 N 0 0 0 0 0 0 -1.8866 -3.2475 -2.0767 N 0 0 0 0 0 0 -1.4121 -3.5044 -0.9056 C 0 0 0 0 0 0 -0.5992 -2.5758 -0.0919 C 0 0 0 0 0 0 -1.1271 -1.3134 0.2664 C 0 0 0 0 0 0 -0.3707 -0.4116 1.0389 C 0 0 0 0 0 0 0.9198 -0.7696 1.4696 C 0 0 0 0 0 0 1.4514 -2.0265 1.1253 C 0 0 0 0 0 0 0.7018 -2.9306 0.3472 C 0 0 0 0 0 0 1.2772 -4.1272 0.0204 O 0 0 0 0 0 0 2.9114 4.0454 -3.9150 C 0 0 0 0 0 0 4.0779 3.3160 -3.4397 N 0 0 0 0 0 0 5.2669 3.8188 -3.0646 C 0 0 0 0 0 0 5.5257 5.2077 -3.0759 C 0 0 0 0 0 0 6.7822 5.6981 -2.6696 C 0 0 0 0 0 0 7.7870 4.8059 -2.2497 C 0 0 0 0 0 0 7.5336 3.4212 -2.2378 C 0 0 0 0 0 0 6.2777 2.9301 -2.6444 C 0 0 0 0 0 0 3.8641 0.3523 -0.4440 H 0 0 0 0 0 0 3.9424 2.1927 -0.6118 H 0 0 0 0 0 0 1.6219 0.3359 -1.3613 H 0 0 0 0 0 0 1.9698 3.4139 -1.4314 H 0 0 0 0 0 0 0.4604 2.5903 -1.1269 H 0 0 0 0 0 0 -2.2336 0.2093 -4.9372 H 0 0 0 0 0 0 -0.6145 -0.4637 -4.9515 H 0 0 0 0 0 0 -0.9981 -1.4351 -2.1206 H 0 0 0 0 0 0 -1.6114 -4.4884 -0.4799 H 0 0 0 0 0 0 -2.1229 -1.0335 -0.0498 H 0 0 0 0 0 0 -0.7831 0.5514 1.3055 H 0 0 0 0 0 0 1.5036 -0.0816 2.0645 H 0 0 0 0 0 0 2.4433 -2.2988 1.4566 H 0 0 0 0 0 0 0.7829 -4.6418 -0.6008 H 0 0 0 0 0 0 3.1544 4.5315 -4.8612 H 0 0 0 0 0 0 2.6482 4.8345 -3.2101 H 0 0 0 0 0 0 3.9808 2.3101 -3.4658 H 0 0 0 0 0 0 4.7738 5.9128 -3.3962 H 0 0 0 0 0 0 6.9749 6.7609 -2.6823 H 0 0 0 0 0 0 8.7512 5.1830 -1.9396 H 0 0 0 0 0 0 8.3033 2.7340 -1.9184 H 0 0 0 0 0 0 6.1013 1.8645 -2.6293 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04468359 > 8.2773 > 7.48168e-05 > 1 > ZINC04468359-2038 $$$$ ZINC04468366 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.1359 0.8197 -0.5328 C 0 0 0 0 0 0 0.8626 2.0824 -0.1176 C 0 0 0 0 0 0 2.1784 2.0125 0.3815 C 0 0 0 0 0 0 2.8484 3.1899 0.7620 C 0 0 0 0 0 0 2.2043 4.4369 0.6504 C 0 0 0 0 0 0 0.8812 4.5197 0.1660 C 0 0 0 0 0 0 0.2177 3.3317 -0.2267 C 0 0 0 0 0 0 0.3053 5.8159 0.0650 N 0 0 0 0 0 0 -0.9877 6.1690 -0.0323 C 0 0 0 0 0 0 -1.9308 5.3780 -0.0213 O 0 0 0 0 0 0 -1.2486 7.6747 -0.1374 C 0 0 0 0 0 0 -2.6670 7.9484 -0.3779 N 0 0 0 0 0 0 -3.1946 8.1167 -1.6001 C 0 0 0 0 0 0 -2.5726 8.0286 -2.6584 O 0 0 0 0 0 0 -4.5763 8.4770 -1.3430 C 0 0 0 0 0 0 -5.5800 8.7361 -2.2102 C 0 0 0 0 0 0 -5.6205 8.6100 -3.6770 C 0 0 0 0 0 0 -4.9163 7.6695 -4.4766 C 0 0 0 0 0 0 -5.2390 7.9200 -5.7804 C 0 0 0 0 0 0 -6.1214 8.9936 -5.7982 N 0 0 0 0 0 0 -6.3535 9.4232 -4.4969 C 0 0 0 0 0 0 -7.2559 10.5802 -4.1984 C 0 0 0 0 0 0 -6.6897 9.5592 -6.9575 C 0 0 0 0 0 0 -5.9525 10.4851 -7.7215 C 0 0 0 0 0 0 -6.5226 11.0502 -8.8787 C 0 0 0 0 0 0 -7.8263 10.6894 -9.2707 C 0 0 0 0 0 0 -8.5638 9.7624 -8.5061 C 0 0 0 0 0 0 -7.9942 9.1972 -7.3482 C 0 0 0 0 0 0 -8.3653 11.2436 -10.3926 O 0 0 0 0 0 0 -4.7906 7.2360 -7.0313 C 0 0 0 0 0 0 -4.6915 8.5637 0.0246 N 0 0 0 0 0 0 -3.5343 8.2547 0.5981 C 0 0 0 0 0 0 -3.3100 8.2857 1.8047 O 0 0 0 0 0 0 -0.5113 0.4769 0.2749 H 0 0 0 0 0 0 -0.4817 1.0023 -1.4128 H 0 0 0 0 0 0 0.8380 0.0213 -0.7741 H 0 0 0 0 0 0 2.6787 1.0589 0.4723 H 0 0 0 0 0 0 3.8583 3.1357 1.1413 H 0 0 0 0 0 0 2.7368 5.3277 0.9492 H 0 0 0 0 0 0 -0.7868 3.3590 -0.6221 H 0 0 0 0 0 0 0.9564 6.5816 0.1128 H 0 0 0 0 0 0 -0.9167 8.1559 0.7840 H 0 0 0 0 0 0 -0.6390 8.0910 -0.9409 H 0 0 0 0 0 0 -6.5313 9.0058 -1.7778 H 0 0 0 0 0 0 -4.2507 6.8857 -4.1446 H 0 0 0 0 0 0 -7.0180 11.4349 -4.8321 H 0 0 0 0 0 0 -8.2980 10.3111 -4.3697 H 0 0 0 0 0 0 -7.1579 10.9047 -3.1630 H 0 0 0 0 0 0 -4.9528 10.7587 -7.4172 H 0 0 0 0 0 0 -5.9592 11.7605 -9.4662 H 0 0 0 0 0 0 -9.5638 9.4765 -8.7961 H 0 0 0 0 0 0 -8.5516 8.4850 -6.7577 H 0 0 0 0 0 0 -9.2377 10.9404 -10.5905 H 0 0 0 0 0 0 -5.6426 6.8612 -7.5987 H 0 0 0 0 0 0 -4.2302 7.9198 -7.6689 H 0 0 0 0 0 0 -4.1435 6.3895 -6.8005 H 0 0 0 0 0 0 -5.5332 8.8252 0.5095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 M END > ZINC04468366 > -31.8617 > 0.000114494 > 1 > ZINC04468366-2039 $$$$ ZINC04468475 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.9598 3.8902 10.0776 C 0 0 0 0 0 0 5.7797 3.2941 8.9322 C 0 0 0 0 0 0 4.8858 2.6773 8.0169 O 0 0 0 0 0 0 5.4113 2.0650 6.9007 C 0 0 0 0 0 0 4.4961 1.4579 6.0189 C 0 0 0 0 0 0 4.9404 0.8121 4.8503 C 0 0 0 0 0 0 6.3175 0.7598 4.5488 C 0 0 0 0 0 0 7.2395 1.3705 5.4214 C 0 0 0 0 0 0 6.7931 2.0159 6.5907 C 0 0 0 0 0 0 6.7614 0.1871 3.4138 N 0 0 0 0 0 0 6.5516 -1.0359 2.7873 C 0 0 0 0 0 0 7.0483 -1.4332 1.6593 N 0 0 0 0 0 0 7.9278 -0.6724 0.8748 C 0 0 0 0 0 0 8.2351 -1.2763 -0.3409 N 0 0 0 0 0 0 7.8111 -2.1664 -0.5361 H 0 0 0 0 0 0 9.0584 -0.7676 -1.2762 C 0 0 0 0 0 0 9.2891 -1.3762 -2.3179 O 0 0 0 0 0 0 9.6317 0.5281 -0.9385 C 0 0 0 0 0 0 9.3249 1.1126 0.2399 C 0 0 0 0 0 0 8.4769 0.4762 1.1508 N 0 0 0 0 0 0 9.8770 2.4663 0.6351 C 0 0 0 0 0 0 8.8871 3.8113 -0.0607 S 0 0 0 0 0 0 7.3396 3.4867 0.7400 C 0 0 0 0 0 0 6.3597 3.0705 -0.0449 N 0 0 0 0 0 0 5.1793 2.8483 0.5487 C 0 0 0 0 0 0 4.9932 3.0617 1.9189 C 0 0 0 0 0 0 6.1098 3.5022 2.6374 C 0 0 0 0 0 0 7.2989 3.6952 2.0478 N 0 0 0 0 0 0 5.7279 -1.8950 3.4720 N 0 0 0 0 0 0 4.3912 3.1164 10.5937 H 0 0 0 0 0 0 5.6053 4.3767 10.8087 H 0 0 0 0 0 0 4.2536 4.6330 9.7060 H 0 0 0 0 0 0 6.4850 2.5618 9.3285 H 0 0 0 0 0 0 6.3467 4.0842 8.4375 H 0 0 0 0 0 0 3.4399 1.4940 6.2424 H 0 0 0 0 0 0 4.2183 0.3693 4.1791 H 0 0 0 0 0 0 8.2978 1.3486 5.2033 H 0 0 0 0 0 0 7.5331 2.4680 7.2328 H 0 0 0 0 0 0 7.4910 0.7554 2.9927 H 0 0 0 0 0 0 10.2830 1.0202 -1.6464 H 0 0 0 0 0 0 10.9053 2.5654 0.2876 H 0 0 0 0 0 0 9.8956 2.5648 1.7213 H 0 0 0 0 0 0 4.3707 2.5031 -0.0784 H 0 0 0 0 0 0 4.0425 2.8872 2.3998 H 0 0 0 0 0 0 6.0534 3.6825 3.7009 H 0 0 0 0 0 0 5.5139 -2.8238 3.1407 H 0 0 0 0 0 0 5.3571 -1.7029 4.3907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04468475 > -169.799 > 0.000160772 > 1 > ZINC04468475-2040 $$$$ ZINC04468475 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.3526 4.0925 10.1249 C 0 0 0 0 0 0 6.0882 3.5230 8.9107 C 0 0 0 0 0 0 5.1808 2.7116 8.1790 O 0 0 0 0 0 0 5.6338 2.0908 7.0359 C 0 0 0 0 0 0 4.7063 1.2966 6.3340 C 0 0 0 0 0 0 5.0775 0.6260 5.1537 C 0 0 0 0 0 0 6.3948 0.7358 4.6604 C 0 0 0 0 0 0 7.3260 1.5366 5.3503 C 0 0 0 0 0 0 6.9525 2.2070 6.5310 C 0 0 0 0 0 0 6.7654 0.1338 3.5150 N 0 0 0 0 0 0 6.6386 -1.1289 2.9591 C 0 0 0 0 0 0 7.0969 -1.4866 1.8019 N 0 0 0 0 0 0 7.8134 -0.6473 0.9195 C 0 0 0 0 0 0 7.8246 -1.0461 -0.3446 N 0 0 0 0 0 0 8.8132 -0.0517 -3.1193 H 0 0 0 0 0 0 8.4891 -0.3147 -1.2443 C 0 0 0 0 0 0 8.4743 -0.7134 -2.5435 O 0 0 0 0 0 0 9.1829 0.8398 -0.8798 C 0 0 0 0 0 0 9.1225 1.1865 0.4746 C 0 0 0 0 0 0 8.4396 0.4497 1.3669 N 0 0 0 0 0 0 9.7791 2.4509 0.9917 C 0 0 0 0 0 0 8.9213 3.8896 0.3069 S 0 0 0 0 0 0 7.2674 3.3891 0.6885 C 0 0 0 0 0 0 6.5142 3.0527 -0.3443 N 0 0 0 0 0 0 5.2650 2.6584 -0.0598 C 0 0 0 0 0 0 4.7777 2.6496 1.2523 C 0 0 0 0 0 0 5.6704 3.0533 2.2508 C 0 0 0 0 0 0 6.9322 3.4135 1.9694 N 0 0 0 0 0 0 5.9707 -2.0446 3.7427 N 0 0 0 0 0 0 4.9840 3.2927 10.7675 H 0 0 0 0 0 0 6.0114 4.7249 10.7199 H 0 0 0 0 0 0 4.4980 4.6945 9.8157 H 0 0 0 0 0 0 6.9438 2.9333 9.2437 H 0 0 0 0 0 0 6.4558 4.3404 8.2883 H 0 0 0 0 0 0 3.6959 1.2077 6.7055 H 0 0 0 0 0 0 4.3405 0.0399 4.6236 H 0 0 0 0 0 0 8.3354 1.6444 4.9795 H 0 0 0 0 0 0 7.6980 2.8076 7.0287 H 0 0 0 0 0 0 7.4427 0.6798 2.9725 H 0 0 0 0 0 0 9.7127 1.4564 -1.5894 H 0 0 0 0 0 0 10.8304 2.4739 0.7082 H 0 0 0 0 0 0 9.7258 2.4893 2.0803 H 0 0 0 0 0 0 4.6416 2.3618 -0.8903 H 0 0 0 0 0 0 3.7689 2.3409 1.4819 H 0 0 0 0 0 0 5.3729 3.0769 3.2886 H 0 0 0 0 0 0 5.8411 -3.0011 3.4485 H 0 0 0 0 0 0 5.6720 -1.8629 4.6877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04468475 > -258.047 > 0.000136854 > 1 > ZINC04468475-2041 $$$$ ZINC04468475 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.1685 2.4208 9.5343 C 0 0 0 0 0 0 4.3321 2.0064 8.6321 C 0 0 0 0 0 0 3.8087 1.2621 7.5418 O 0 0 0 0 0 0 4.6869 0.7899 6.5911 C 0 0 0 0 0 0 4.1324 0.0696 5.5149 C 0 0 0 0 0 0 4.9506 -0.4498 4.4938 C 0 0 0 0 0 0 6.3456 -0.2598 4.5410 C 0 0 0 0 0 0 6.9102 0.4634 5.6125 C 0 0 0 0 0 0 6.0898 0.9841 6.6315 C 0 0 0 0 0 0 7.1182 -0.7403 3.5480 N 0 0 0 0 0 0 8.2749 -1.5118 3.5190 C 0 0 0 0 0 0 9.0245 -1.7505 2.4917 N 0 0 0 0 0 0 8.8794 -1.1159 1.2506 C 0 0 0 0 0 0 9.0146 -1.7758 0.1359 N 0 0 0 0 0 0 8.5533 0.7820 2.0946 H 0 0 0 0 0 0 8.8713 -1.1544 -1.1136 C 0 0 0 0 0 0 9.0006 -1.7756 -2.1662 O 0 0 0 0 0 0 8.5509 0.2737 -1.1205 C 0 0 0 0 0 0 8.4455 0.9281 0.0481 C 0 0 0 0 0 0 8.6197 0.2495 1.2361 N 0 0 0 0 0 0 8.0933 2.4005 0.1624 C 0 0 0 0 0 0 7.5448 2.8909 1.8317 S 0 0 0 0 0 0 7.2323 4.6322 1.6265 C 0 0 0 0 0 0 6.8890 5.2725 2.7307 N 0 0 0 0 0 0 6.6437 6.5840 2.6099 C 0 0 0 0 0 0 6.7472 7.2405 1.3783 C 0 0 0 0 0 0 7.1194 6.4522 0.2841 C 0 0 0 0 0 0 7.3634 5.1395 0.4094 N 0 0 0 0 0 0 8.6023 -2.0960 4.7157 N 0 0 0 0 0 0 2.6396 1.5464 9.9140 H 0 0 0 0 0 0 3.5224 2.9971 10.3890 H 0 0 0 0 0 0 2.4519 3.0347 8.9882 H 0 0 0 0 0 0 5.0400 1.4018 9.2012 H 0 0 0 0 0 0 4.8517 2.8957 8.2719 H 0 0 0 0 0 0 3.0642 -0.0844 5.4750 H 0 0 0 0 0 0 4.4949 -1.0010 3.6840 H 0 0 0 0 0 0 7.9778 0.6272 5.6531 H 0 0 0 0 0 0 6.5633 1.5322 7.4309 H 0 0 0 0 0 0 6.6368 -0.6522 2.6641 H 0 0 0 0 0 0 8.4047 0.7854 -2.0608 H 0 0 0 0 0 0 7.2940 2.6293 -0.5441 H 0 0 0 0 0 0 8.9589 2.9987 -0.1255 H 0 0 0 0 0 0 6.3619 7.1167 3.5061 H 0 0 0 0 0 0 6.5502 8.2976 1.2788 H 0 0 0 0 0 0 7.2226 6.8791 -0.7026 H 0 0 0 0 0 0 9.3851 -2.7276 4.8007 H 0 0 0 0 0 0 8.0424 -2.0299 5.5520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04468475 > -149.265 > 8.47489e-05 > 1 > ZINC04468475-2042 $$$$ ZINC04468659 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -16.5904 5.8118 -1.0781 C 0 0 0 0 0 0 -16.1230 4.5687 -1.6880 N 0 0 0 0 0 0 -17.1132 3.9097 -2.5372 C 0 0 0 0 0 0 -14.8773 4.0680 -1.4823 C 0 0 0 0 0 0 -13.8566 4.8644 -0.9133 C 0 0 0 0 0 0 -12.5654 4.3442 -0.7003 C 0 0 0 0 0 0 -12.2526 3.0135 -1.0493 C 0 0 0 0 0 0 -13.2690 2.2167 -1.6168 C 0 0 0 0 0 0 -14.5611 2.7343 -1.8302 C 0 0 0 0 0 0 -10.9018 2.4706 -0.8267 C 0 0 0 0 0 0 -10.2617 1.6844 -1.8130 C 0 0 0 0 0 0 -8.9662 1.1729 -1.5725 C 0 0 0 0 0 0 -8.3275 1.4410 -0.4046 N 0 3 0 0 0 0 -8.9192 2.1722 0.5753 C 0 0 0 0 0 0 -10.2128 2.7094 0.3853 C 0 0 0 0 0 0 -7.0103 0.9096 -0.1912 C 0 0 0 0 0 0 -5.8983 1.6688 0.1416 C 0 0 0 0 0 0 -4.5946 0.5050 0.3568 S 0 0 0 0 0 0 -5.7032 -0.8689 -0.0494 C 0 0 0 0 0 0 -5.2655 -2.0078 -0.0482 O 0 0 0 0 0 0 -6.9240 -0.4264 -0.3108 N 0 5 0 0 0 0 -5.8740 3.1282 0.2347 C 0 0 0 0 0 0 -4.9004 3.9086 0.5347 N 0 0 0 0 0 0 -3.7016 3.3605 0.8138 N 0 0 0 0 0 0 -2.6046 4.0454 1.1594 C 0 0 0 0 0 0 -2.5573 5.2750 1.2170 O 0 0 0 0 0 0 -1.3798 3.2107 1.4031 C 0 0 0 0 0 0 -1.4650 1.9017 1.9263 C 0 0 0 0 0 0 -0.2770 1.1842 2.1401 C 0 0 0 0 0 0 0.9443 1.6865 1.8804 N 0 0 0 0 0 0 1.0263 2.9399 1.3969 C 0 0 0 0 0 0 -0.0994 3.7378 1.1451 C 0 0 0 0 0 0 -16.1748 6.6738 -1.6015 H 0 0 0 0 0 0 -17.6776 5.8968 -1.1022 H 0 0 0 0 0 0 -16.2917 5.8670 -0.0304 H 0 0 0 0 0 0 -16.6561 3.5498 -3.4600 H 0 0 0 0 0 0 -17.5566 3.0595 -2.0174 H 0 0 0 0 0 0 -17.9201 4.5846 -2.8259 H 0 0 0 0 0 0 -14.0429 5.8923 -0.6425 H 0 0 0 0 0 0 -11.8102 4.9882 -0.2755 H 0 0 0 0 0 0 -13.0705 1.1891 -1.8830 H 0 0 0 0 0 0 -15.3075 2.0805 -2.2546 H 0 0 0 0 0 0 -10.7587 1.4706 -2.7507 H 0 0 0 0 0 0 -8.4183 0.5532 -2.2696 H 0 0 0 0 0 0 -8.3469 2.2855 1.4849 H 0 0 0 0 0 0 -10.6857 3.2802 1.1746 H 0 0 0 0 0 0 -6.8256 3.6064 0.0088 H 0 0 0 0 0 0 -3.6749 2.3504 0.7373 H 0 0 0 0 0 0 -2.4106 1.4450 2.1774 H 0 0 0 0 0 0 -0.3082 0.1808 2.5384 H 0 0 0 0 0 0 2.0199 3.3179 1.2064 H 0 0 0 0 0 0 0.0134 4.7427 0.7628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 13 1 21 -1 M END > ZINC04468659 > -5.49174 > 5.19936e-05 > 1 > ZINC04468659-2043 $$$$ ZINC04469486 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.1167 -0.4150 4.2916 C 0 0 0 0 0 0 -4.0311 -1.1992 4.2174 C 0 0 0 0 0 0 -3.8008 -2.2379 3.1409 C 0 0 0 0 0 0 -2.6003 -1.9235 2.3849 N 0 0 0 0 0 0 -2.0879 -2.6948 1.4181 C 0 0 0 0 0 0 -2.6075 -3.7645 1.1044 O 0 0 0 0 0 0 -0.8877 -2.1523 0.7360 C 0 0 0 0 0 0 -0.5840 -2.2882 -0.6534 C 0 0 0 0 0 0 0.6365 -1.6416 -0.9711 C 0 0 0 0 0 0 1.1975 -1.5681 -2.2116 N 0 0 0 0 0 0 0.4772 -2.2026 -3.1680 C 0 0 0 0 0 0 0.9591 -2.2112 -4.4936 C 0 0 0 0 0 0 0.2488 -2.8515 -5.5254 C 0 0 0 0 0 0 -0.9657 -3.4969 -5.2387 C 0 0 0 0 0 0 -1.4615 -3.4976 -3.9222 C 0 0 0 0 0 0 -0.7628 -2.8615 -2.8752 C 0 0 0 0 0 0 -1.2882 -2.8904 -1.6232 N 0 0 0 0 0 0 1.0876 -1.0890 0.2225 N 0 0 0 0 0 0 0.1812 -1.4395 1.2323 C 0 0 0 0 0 0 0.3883 -1.0750 2.5667 N 0 0 0 0 0 0 2.2187 -0.3297 0.5087 N 0 0 0 0 0 0 2.1487 0.9402 0.5664 C 0 0 0 0 0 0 0.9779 1.8109 0.3028 C 0 0 0 0 0 0 0.2249 1.7112 -0.8917 C 0 0 0 0 0 0 -0.8913 2.5432 -1.1134 C 0 0 0 0 0 0 -1.2540 3.4926 -0.1400 C 0 0 0 0 0 0 -0.4997 3.6081 1.0376 C 0 0 0 0 0 0 0.6134 2.7797 1.2627 C 0 0 0 0 0 0 -0.8880 4.5437 1.9420 O 0 0 0 0 0 0 -2.3280 4.3199 -0.3069 O 0 0 0 0 0 0 -5.2282 0.3080 5.0867 H 0 0 0 0 0 0 -5.9098 -0.4820 3.5607 H 0 0 0 0 0 0 -3.2598 -1.1049 4.9692 H 0 0 0 0 0 0 -4.6559 -2.2869 2.4640 H 0 0 0 0 0 0 -3.7008 -3.2206 3.6055 H 0 0 0 0 0 0 -2.1245 -1.0509 2.5652 H 0 0 0 0 0 0 1.8934 -1.7182 -4.7183 H 0 0 0 0 0 0 0.6379 -2.8480 -6.5334 H 0 0 0 0 0 0 -1.5174 -3.9933 -6.0240 H 0 0 0 0 0 0 -2.3944 -3.9967 -3.7042 H 0 0 0 0 0 0 1.3081 -0.7181 2.7916 H 0 0 0 0 0 0 -0.0471 -1.5707 3.3323 H 0 0 0 0 0 0 3.0478 1.4826 0.8699 H 0 0 0 0 0 0 0.5062 0.9966 -1.6514 H 0 0 0 0 0 0 -1.4534 2.4433 -2.0302 H 0 0 0 0 0 0 1.1735 2.8825 2.1808 H 0 0 0 0 0 0 -1.6522 4.9623 1.5610 H 0 0 0 0 0 0 -2.7910 4.1687 -1.1173 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04469486 > 45.0222 > 4.71708e-05 > 1 > ZINC04469486-2044 $$$$ ZINC04469547 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 10.6737 5.8294 -0.0715 C 0 0 0 0 0 0 11.7493 5.1107 0.4809 C 0 0 0 0 0 0 12.8836 5.7963 0.9544 C 0 0 0 0 0 0 12.9460 7.2038 0.8868 C 0 0 0 0 0 0 11.8564 7.9380 0.3518 C 0 0 0 0 0 0 10.7312 7.2343 -0.1401 C 0 0 0 0 0 0 11.9117 9.4150 0.2626 C 0 0 0 0 0 0 10.9705 10.2364 0.5876 N 0 0 0 0 0 0 9.8646 9.7775 1.2283 N 0 0 0 0 0 0 8.7818 10.5163 1.5115 C 0 0 0 0 0 0 8.6744 11.7109 1.2386 O 0 0 0 0 0 0 7.7013 9.7957 2.2695 C 0 0 0 0 0 0 6.8893 10.5110 3.1758 C 0 0 0 0 0 0 5.8605 9.8597 3.8841 C 0 0 0 0 0 0 5.6274 8.4802 3.7011 C 0 0 0 0 0 0 6.4178 7.7671 2.7696 C 0 0 0 0 0 0 7.4454 8.4197 2.0586 C 0 0 0 0 0 0 4.5165 7.8071 4.4554 C 0 0 0 0 0 0 3.4810 8.4085 4.7366 O 0 0 0 0 0 0 4.7741 6.5506 4.8486 N 0 0 0 0 0 0 3.9000 5.7812 5.5404 N 0 0 0 0 0 0 4.2822 4.6040 5.8876 C 0 0 0 0 0 0 3.4250 3.6661 6.6448 C 0 0 0 0 0 0 3.9726 2.3994 6.9536 C 0 0 0 0 0 0 3.2287 1.4425 7.6705 C 0 0 0 0 0 0 1.9206 1.7419 8.0899 C 0 0 0 0 0 0 1.3609 2.9971 7.7914 C 0 0 0 0 0 0 2.0988 3.9597 7.0750 C 0 0 0 0 0 0 1.4884 5.1561 6.8241 O 0 0 0 0 0 0 14.0655 7.8365 1.3513 O 0 0 0 0 0 0 9.8106 5.3031 -0.4546 H 0 0 0 0 0 0 11.7106 4.0317 0.5301 H 0 0 0 0 0 0 13.7054 5.2285 1.3656 H 0 0 0 0 0 0 9.9117 7.7743 -0.5936 H 0 0 0 0 0 0 12.8434 9.8419 -0.1105 H 0 0 0 0 0 0 9.8973 8.8173 1.5301 H 0 0 0 0 0 0 7.0539 11.5699 3.3244 H 0 0 0 0 0 0 5.2430 10.4236 4.5704 H 0 0 0 0 0 0 6.2266 6.7220 2.5741 H 0 0 0 0 0 0 8.0186 7.8573 1.3362 H 0 0 0 0 0 0 5.6730 6.1475 4.6389 H 0 0 0 0 0 0 5.2834 4.2613 5.6212 H 0 0 0 0 0 0 4.9758 2.1474 6.6418 H 0 0 0 0 0 0 3.6609 0.4787 7.8992 H 0 0 0 0 0 0 1.3445 1.0122 8.6404 H 0 0 0 0 0 0 0.3556 3.2274 8.1143 H 0 0 0 0 0 0 2.0547 5.7531 6.3441 H 0 0 0 0 0 0 14.7345 7.2563 1.6807 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04469547 > 51.0167 > 0.00013424 > 1 > ZINC04469547-2045 $$$$ ZINC04469601 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -7.1347 -0.6016 3.4072 C 0 0 0 0 0 0 -5.9717 -1.4539 3.9378 C 0 0 0 0 0 0 -6.4257 -2.9104 4.1343 C 0 0 0 0 0 0 -4.7458 -1.3406 3.0088 C 0 0 0 0 0 0 -3.4571 -1.9491 3.5920 C 0 0 0 0 0 0 -2.3202 -1.7231 2.7081 N 0 0 0 0 0 0 -1.9700 -2.5024 1.6759 C 0 0 0 0 0 0 -2.6047 -3.5145 1.3845 O 0 0 0 0 0 0 -0.7991 -2.0354 0.8944 C 0 0 0 0 0 0 -0.6385 -2.1542 -0.5203 C 0 0 0 0 0 0 0.5935 -1.5927 -0.9395 C 0 0 0 0 0 0 1.0400 -1.5267 -2.2261 N 0 0 0 0 0 0 0.1860 -2.0774 -3.1225 C 0 0 0 0 0 0 0.5395 -2.0848 -4.4880 C 0 0 0 0 0 0 -0.3122 -2.6397 -5.4605 C 0 0 0 0 0 0 -1.5412 -3.1990 -5.0728 C 0 0 0 0 0 0 -1.9101 -3.1997 -3.7153 C 0 0 0 0 0 0 -1.0688 -2.6486 -2.7266 C 0 0 0 0 0 0 -1.4752 -2.6733 -1.4311 N 0 0 0 0 0 0 1.1955 -1.1090 0.2169 N 0 0 0 0 0 0 0.3638 -1.4198 1.3011 C 0 0 0 0 0 0 0.7225 -1.1091 2.6170 N 0 0 0 0 0 0 2.4025 -0.4431 0.4103 N 0 0 0 0 0 0 2.4339 0.8269 0.4930 C 0 0 0 0 0 0 1.3119 1.7856 0.3508 C 0 0 0 0 0 0 0.4588 1.7755 -0.7787 C 0 0 0 0 0 0 -0.6092 2.6893 -0.8853 C 0 0 0 0 0 0 -0.8224 3.6308 0.1387 C 0 0 0 0 0 0 0.0318 3.6570 1.2518 C 0 0 0 0 0 0 1.0974 2.7468 1.3621 C 0 0 0 0 0 0 -0.2135 4.5883 2.2091 O 0 0 0 0 0 0 -1.8445 4.5352 0.0833 O 0 0 0 0 0 0 -7.4632 -0.9451 2.4254 H 0 0 0 0 0 0 -7.9939 -0.6439 4.0775 H 0 0 0 0 0 0 -6.8477 0.4462 3.3130 H 0 0 0 0 0 0 -5.6966 -1.0526 4.9145 H 0 0 0 0 0 0 -5.6564 -3.5145 4.6147 H 0 0 0 0 0 0 -7.3126 -2.9642 4.7664 H 0 0 0 0 0 0 -6.6702 -3.3822 3.1817 H 0 0 0 0 0 0 -4.5620 -0.2872 2.7926 H 0 0 0 0 0 0 -4.9705 -1.8092 2.0488 H 0 0 0 0 0 0 -3.5768 -3.0195 3.7677 H 0 0 0 0 0 0 -3.2344 -1.4983 4.5592 H 0 0 0 0 0 0 -1.7364 -0.9136 2.8677 H 0 0 0 0 0 0 1.4843 -1.6578 -4.7905 H 0 0 0 0 0 0 -0.0201 -2.6370 -6.5008 H 0 0 0 0 0 0 -2.2012 -3.6296 -5.8121 H 0 0 0 0 0 0 -2.8547 -3.6327 -3.4197 H 0 0 0 0 0 0 1.6851 -0.8277 2.7535 H 0 0 0 0 0 0 0.3378 -1.6075 3.4076 H 0 0 0 0 0 0 3.3948 1.2957 0.7207 H 0 0 0 0 0 0 0.6251 1.0664 -1.5766 H 0 0 0 0 0 0 -1.2500 2.6571 -1.7540 H 0 0 0 0 0 0 1.7364 2.7816 2.2326 H 0 0 0 0 0 0 -0.9737 5.0715 1.9040 H 0 0 0 0 0 0 -2.3798 4.4441 -0.6908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04469601 > 50.2762 > 6.49236e-05 > 1 > ZINC04469601-2046 $$$$ ZINC04469791 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.1124 2.6972 -0.0183 C 0 0 0 0 0 0 2.0328 2.6284 1.0451 C 0 0 0 0 0 0 3.0189 1.6225 1.0586 C 0 0 0 0 0 0 3.0906 0.6808 0.0100 C 0 0 0 0 0 0 2.1634 0.7532 -1.0528 C 0 0 0 0 0 0 1.1784 1.7599 -1.0667 C 0 0 0 0 0 0 4.1530 -0.4041 0.0473 C 0 0 0 0 0 0 4.3298 -1.0302 -1.2190 O 0 0 0 0 0 0 5.3971 -1.8850 -1.4128 C 0 0 0 0 0 0 6.1818 -2.3558 -0.3327 C 0 0 0 0 0 0 7.2554 -3.2303 -0.5530 C 0 0 0 0 0 0 7.5674 -3.6531 -1.8553 C 0 0 0 0 0 0 8.6545 -4.5322 -2.0431 C 0 0 0 0 0 0 8.9965 -4.9723 -3.3333 C 0 0 0 0 0 0 8.2515 -4.5308 -4.4394 C 0 0 0 0 0 0 7.1651 -3.6544 -4.2560 C 0 0 0 0 0 0 6.7970 -3.2006 -2.9600 C 0 0 0 0 0 0 5.7013 -2.3102 -2.7402 C 0 0 0 0 0 0 4.8668 -1.8742 -3.8960 C 0 0 0 0 0 0 4.5876 -0.6663 -4.2542 N 0 0 0 0 0 0 5.0172 0.3715 -3.5008 N 0 0 0 0 0 0 4.7726 1.6600 -3.7711 C 0 0 0 0 0 0 4.3332 2.0634 -4.8464 O 0 0 0 0 0 0 5.0629 2.6446 -2.6414 C 0 0 0 0 0 0 3.9966 3.7603 -2.5595 C 0 0 0 0 0 0 4.1001 4.6129 -1.3176 C 0 0 0 0 0 0 2.9930 5.5764 -0.9939 C 0 0 0 0 0 0 2.0084 5.7140 -1.7187 O 0 0 0 0 0 0 3.1343 6.2797 0.1493 N 0 0 0 0 0 0 2.4006 6.9245 0.3845 H 0 0 0 0 0 0 4.1753 6.1940 0.9996 C 0 0 0 0 0 0 4.2432 6.8505 2.0302 O 0 0 0 0 0 0 5.1391 5.3220 0.6282 N 0 0 0 0 0 0 5.9526 5.2211 1.2195 H 0 0 0 0 0 0 5.1138 4.5342 -0.5073 N 0 0 0 0 0 0 0.3577 3.4711 -0.0352 H 0 0 0 0 0 0 1.9821 3.3475 1.8502 H 0 0 0 0 0 0 3.7204 1.5758 1.8790 H 0 0 0 0 0 0 2.2027 0.0411 -1.8656 H 0 0 0 0 0 0 0.4754 1.8148 -1.8859 H 0 0 0 0 0 0 5.0885 0.0541 0.3734 H 0 0 0 0 0 0 3.8583 -1.1455 0.7912 H 0 0 0 0 0 0 5.9753 -2.0712 0.6874 H 0 0 0 0 0 0 7.8382 -3.5784 0.2879 H 0 0 0 0 0 0 9.2342 -4.8739 -1.1978 H 0 0 0 0 0 0 9.8306 -5.6448 -3.4743 H 0 0 0 0 0 0 8.5146 -4.8625 -5.4339 H 0 0 0 0 0 0 6.6335 -3.3387 -5.1413 H 0 0 0 0 0 0 4.4800 -2.6716 -4.5309 H 0 0 0 0 0 0 5.3722 0.1114 -2.5921 H 0 0 0 0 0 0 5.0984 2.0939 -1.7004 H 0 0 0 0 0 0 6.0529 3.0733 -2.7995 H 0 0 0 0 0 0 4.0640 4.4008 -3.4397 H 0 0 0 0 0 0 3.0031 3.3119 -2.5972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M END > ZINC04469791 > 16.032 > 9.81595e-05 > 1 > ZINC04469791-2047 $$$$ ZINC04469925 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9449 2.3575 -1.7515 C 0 0 0 0 0 0 1.5424 1.0936 -1.5869 C 0 0 0 0 0 0 0.7903 0.0209 -1.0692 C 0 0 0 0 0 0 -0.5609 0.2052 -0.7015 C 0 0 0 0 0 0 -1.1594 1.4745 -0.8871 C 0 0 0 0 0 0 -0.4066 2.5467 -1.4059 C 0 0 0 0 0 0 -1.3495 -0.9516 -0.1595 C 0 0 0 0 0 0 -1.1031 -2.1047 -0.5177 O 0 0 0 0 0 0 -2.2150 -0.6280 0.8118 N 0 0 0 0 0 0 -3.1207 -1.4919 1.4620 C 0 0 0 0 0 0 -3.7483 -2.4861 0.8243 N 0 0 0 0 0 0 -4.5621 -3.2139 1.6756 N 0 0 0 0 0 0 -4.5290 -2.7516 2.9321 C 0 0 0 0 0 0 -3.5389 -1.3106 3.1576 S 0 0 0 0 0 0 -5.2492 -3.4366 4.0497 C 0 0 0 0 0 0 -4.2980 -4.4273 4.7316 C 0 0 0 0 0 0 -4.2687 -4.4783 5.9603 O 0 0 0 0 0 0 -3.5332 -5.2039 3.9444 N 0 0 0 0 0 0 -2.6525 -6.1330 4.3935 N 0 0 0 0 0 0 -1.7847 -6.6224 3.5740 C 0 0 0 0 0 0 -1.5100 -6.1175 2.2164 C 0 0 0 0 0 0 -1.4405 -4.8024 1.8362 C 0 0 0 0 0 0 -1.1640 -4.7620 0.4802 N 0 0 0 0 0 0 -1.1158 -3.8892 -0.0506 H 0 0 0 0 0 0 -1.0053 -6.0375 -0.0290 C 0 0 0 0 0 0 -1.2093 -6.9285 1.0691 C 0 0 0 0 0 0 -1.0931 -8.3156 0.8088 C 0 0 0 0 0 0 -0.7895 -8.7919 -0.4838 C 0 0 0 0 0 0 -0.5977 -7.8894 -1.5479 C 0 0 0 0 0 0 -0.7068 -6.5051 -1.3200 C 0 0 0 0 0 0 1.5212 3.1789 -2.1531 H 0 0 0 0 0 0 2.5767 0.9443 -1.8625 H 0 0 0 0 0 0 1.2540 -0.9494 -0.9533 H 0 0 0 0 0 0 -2.2016 1.6353 -0.6517 H 0 0 0 0 0 0 -0.8674 3.5139 -1.5484 H 0 0 0 0 0 0 -2.1705 0.3197 1.1458 H 0 0 0 0 0 0 -5.5985 -2.6958 4.7690 H 0 0 0 0 0 0 -6.1204 -3.9670 3.6651 H 0 0 0 0 0 0 -3.5697 -5.1018 2.9359 H 0 0 0 0 0 0 -1.1964 -7.4777 3.9080 H 0 0 0 0 0 0 -1.5718 -3.8976 2.4113 H 0 0 0 0 0 0 -1.2451 -9.0196 1.6126 H 0 0 0 0 0 0 -0.7072 -9.8554 -0.6612 H 0 0 0 0 0 0 -0.3683 -8.2591 -2.5377 H 0 0 0 0 0 0 -0.5625 -5.8052 -2.1292 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 29 2 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC04469925 > -0.504559 > 9.27157e-05 > 1 > ZINC04469925-2048 $$$$ ZINC04469928 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.9798 -1.5195 0.5768 C 0 0 0 0 0 0 3.0503 -0.3309 0.7105 C 0 0 0 0 0 0 3.5731 0.9775 0.7210 C 0 0 0 0 0 0 2.7092 2.0825 0.8462 C 0 0 0 0 0 0 1.3131 1.8948 0.9472 C 0 0 0 0 0 0 0.7959 0.5773 0.9543 C 0 0 0 0 0 0 1.6602 -0.5283 0.8303 C 0 0 0 0 0 0 0.4081 3.0862 1.0824 C 0 0 0 0 0 0 0.8191 4.1294 1.5940 O 0 0 0 0 0 0 -0.7801 2.9507 0.4759 N 0 0 0 0 0 0 -1.8721 3.8464 0.4885 C 0 0 0 0 0 0 -2.0721 4.7419 1.4630 N 0 0 0 0 0 0 -3.2219 5.4862 1.2569 N 0 0 0 0 0 0 -3.8657 5.1326 0.1377 C 0 0 0 0 0 0 -3.1149 3.8083 -0.7517 S 0 0 0 0 0 0 -5.1009 5.8407 -0.3300 C 0 0 0 0 0 0 -4.7512 6.9518 -1.3328 C 0 0 0 0 0 0 -5.6405 7.3940 -2.0586 O 0 0 0 0 0 0 -3.4840 7.3964 -1.3798 N 0 0 0 0 0 0 -3.0069 8.3130 -2.2566 N 0 0 0 0 0 0 -1.7355 8.3389 -2.4664 C 0 0 0 0 0 0 -0.7776 7.4078 -1.8444 C 0 0 0 0 0 0 -0.4473 7.3151 -0.5131 C 0 0 0 0 0 0 0.4407 6.2581 -0.3836 N 0 0 0 0 0 0 0.7745 5.9114 0.5141 H 0 0 0 0 0 0 0.7228 5.6827 -1.6083 C 0 0 0 0 0 0 -0.0536 6.3992 -2.5650 C 0 0 0 0 0 0 0.0324 5.9805 -3.9148 C 0 0 0 0 0 0 0.8590 4.9019 -4.2927 C 0 0 0 0 0 0 1.6204 4.2169 -3.3264 C 0 0 0 0 0 0 1.5509 4.6082 -1.9770 C 0 0 0 0 0 0 -0.8829 8.1150 0.6739 C 0 0 0 0 0 0 4.9530 -1.3042 1.0191 H 0 0 0 0 0 0 3.5694 -2.3949 1.0811 H 0 0 0 0 0 0 4.1272 -1.7658 -0.4749 H 0 0 0 0 0 0 4.6384 1.1404 0.6390 H 0 0 0 0 0 0 3.1229 3.0814 0.8652 H 0 0 0 0 0 0 -0.2631 0.3973 1.0690 H 0 0 0 0 0 0 1.2527 -1.5293 0.8354 H 0 0 0 0 0 0 -0.8904 2.1202 -0.0802 H 0 0 0 0 0 0 -5.7744 5.1242 -0.7995 H 0 0 0 0 0 0 -5.6227 6.2758 0.5224 H 0 0 0 0 0 0 -2.7791 6.9799 -0.7834 H 0 0 0 0 0 0 -1.3408 9.0654 -3.1771 H 0 0 0 0 0 0 -0.5484 6.4958 -4.6653 H 0 0 0 0 0 0 0.9121 4.6018 -5.3305 H 0 0 0 0 0 0 2.2588 3.3953 -3.6213 H 0 0 0 0 0 0 2.1380 4.0929 -1.2324 H 0 0 0 0 0 0 -1.7689 8.7123 0.4588 H 0 0 0 0 0 0 -1.1174 7.4680 1.5199 H 0 0 0 0 0 0 -0.0934 8.7983 0.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC04469928 > -4.70307 > 8.85119e-05 > 1 > ZINC04469928-2049 $$$$ ZINC04469961 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4401 -2.7789 1.4700 C 0 0 0 0 0 0 0.6403 -1.5608 1.0565 C 0 0 0 0 0 0 1.2765 -0.3108 0.9197 C 0 0 0 0 0 0 0.5320 0.8235 0.5422 C 0 0 0 0 0 0 -0.8528 0.7195 0.2872 C 0 0 0 0 0 0 -1.4901 -0.5340 0.4454 C 0 0 0 0 0 0 -0.7455 -1.6684 0.8240 C 0 0 0 0 0 0 -1.6316 1.9405 -0.1073 C 0 0 0 0 0 0 -1.3031 3.0565 0.2994 O 0 0 0 0 0 0 -2.5915 1.7170 -1.0159 N 0 0 0 0 0 0 -3.5093 2.6574 -1.5282 C 0 0 0 0 0 0 -4.0333 3.6324 -0.7772 N 0 0 0 0 0 0 -4.8829 4.4467 -1.5063 N 0 0 0 0 0 0 -4.9793 4.0668 -2.7869 C 0 0 0 0 0 0 -4.0796 2.6048 -3.1879 S 0 0 0 0 0 0 -5.7605 4.8522 -3.7917 C 0 0 0 0 0 0 -4.8271 5.8469 -4.4923 C 0 0 0 0 0 0 -4.9024 5.9788 -5.7130 O 0 0 0 0 0 0 -3.9616 6.5374 -3.7296 N 0 0 0 0 0 0 -3.0811 7.4579 -4.1964 N 0 0 0 0 0 0 -2.1243 7.8565 -3.4285 C 0 0 0 0 0 0 -1.7571 7.2524 -2.1348 C 0 0 0 0 0 0 -1.7156 5.9133 -1.8448 C 0 0 0 0 0 0 -1.3257 5.7725 -0.5239 N 0 0 0 0 0 0 -1.2722 4.8652 -0.0547 H 0 0 0 0 0 0 -1.0654 7.0041 0.0476 C 0 0 0 0 0 0 -1.3219 7.9732 -0.9705 C 0 0 0 0 0 0 -1.1202 9.3342 -0.6358 C 0 0 0 0 0 0 -0.6850 9.7116 0.6519 C 0 0 0 0 0 0 -0.4440 8.7339 1.6366 C 0 0 0 0 0 0 -0.6357 7.3732 1.3335 C 0 0 0 0 0 0 1.4616 -2.8630 2.5568 H 0 0 0 0 0 0 1.0022 -3.6908 1.0631 H 0 0 0 0 0 0 2.4673 -2.7106 1.1106 H 0 0 0 0 0 0 2.3362 -0.2140 1.1089 H 0 0 0 0 0 0 1.0281 1.7798 0.4473 H 0 0 0 0 0 0 -2.5552 -0.6365 0.2963 H 0 0 0 0 0 0 -1.2437 -2.6200 0.9450 H 0 0 0 0 0 0 -2.6185 0.7923 -1.4108 H 0 0 0 0 0 0 -6.2036 4.1750 -4.5219 H 0 0 0 0 0 0 -6.5704 5.3907 -3.2993 H 0 0 0 0 0 0 -3.9151 6.3697 -2.7303 H 0 0 0 0 0 0 -1.5281 8.7074 -3.7596 H 0 0 0 0 0 0 -1.9373 5.0544 -2.4610 H 0 0 0 0 0 0 -1.3084 10.0953 -1.3775 H 0 0 0 0 0 0 -0.5390 10.7569 0.8871 H 0 0 0 0 0 0 -0.1135 9.0279 2.6231 H 0 0 0 0 0 0 -0.4546 6.6160 2.0815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC04469961 > -2.61495 > 7.63962e-05 > 1 > ZINC04469961-2050 $$$$ ZINC04470245 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.5649 14.6973 -5.2822 C 0 0 0 0 0 0 -4.8797 13.6477 -4.2253 C 0 0 0 0 0 0 -4.0029 13.3109 -3.4341 O 0 0 0 0 0 0 -6.1363 13.1710 -4.2294 N 0 0 0 0 0 0 -6.7234 12.1919 -3.3828 C 0 0 0 0 0 0 -5.9762 11.2124 -2.6866 C 0 0 0 0 0 0 -6.6272 10.2591 -1.8799 C 0 0 0 0 0 0 -8.0355 10.2684 -1.7503 C 0 0 0 0 0 0 -8.7796 11.2273 -2.4703 C 0 0 0 0 0 0 -8.1301 12.1800 -3.2791 C 0 0 0 0 0 0 -8.7497 9.2580 -0.8966 C 0 0 0 0 0 0 -9.8926 8.8933 -1.1718 O 0 0 0 0 0 0 -8.0862 8.8692 0.2018 N 0 0 0 0 0 0 -8.5618 7.9847 1.1191 N 0 0 0 0 0 0 -7.8511 7.7133 2.1584 C 0 0 0 0 0 0 -6.5553 8.3406 2.4724 C 0 0 0 0 0 0 -6.5427 9.6384 3.0282 C 0 0 0 0 0 0 -5.3238 10.2633 3.3534 C 0 0 0 0 0 0 -4.1083 9.5901 3.1308 C 0 0 0 0 0 0 -4.1120 8.2976 2.5728 C 0 0 0 0 0 0 -5.3285 7.6733 2.2216 C 0 0 0 0 0 0 -5.2952 6.4142 1.6715 O 0 0 0 0 0 0 -5.2837 6.2837 0.3214 C 0 0 0 0 0 0 -5.2890 7.2405 -0.4570 O 0 0 0 0 0 0 -5.2736 4.8606 -0.1277 C 0 0 0 0 0 0 -5.2481 3.7834 0.7902 C 0 0 0 0 0 0 -5.2416 2.4512 0.3293 C 0 0 0 0 0 0 -5.2607 2.1639 -1.0550 C 0 0 0 0 0 0 -5.2870 3.2413 -1.9696 C 0 0 0 0 0 0 -5.2933 4.5740 -1.5113 C 0 0 0 0 0 0 -5.2528 0.7663 -1.5352 N 0 3 0 0 0 0 -5.2642 0.5692 -2.7461 O 0 0 0 0 0 0 -5.2322 -0.1324 -0.6999 O 0 5 0 0 0 0 -5.1796 15.5852 -5.1357 H 0 0 0 0 0 0 -3.5178 14.9956 -5.2194 H 0 0 0 0 0 0 -4.7448 14.3018 -6.2818 H 0 0 0 0 0 0 -6.7605 13.6020 -4.8915 H 0 0 0 0 0 0 -4.9002 11.1649 -2.7679 H 0 0 0 0 0 0 -6.0280 9.5155 -1.3763 H 0 0 0 0 0 0 -9.8587 11.2309 -2.3986 H 0 0 0 0 0 0 -8.7276 12.9041 -3.8133 H 0 0 0 0 0 0 -7.1616 9.2376 0.3652 H 0 0 0 0 0 0 -8.2242 6.9636 2.8567 H 0 0 0 0 0 0 -7.4735 10.1581 3.2102 H 0 0 0 0 0 0 -5.3215 11.2573 3.7787 H 0 0 0 0 0 0 -3.1718 10.0666 3.3847 H 0 0 0 0 0 0 -3.1746 7.7889 2.3991 H 0 0 0 0 0 0 -5.2340 3.9607 1.8562 H 0 0 0 0 0 0 -5.2225 1.6426 1.0463 H 0 0 0 0 0 0 -5.3039 3.0469 -3.0327 H 0 0 0 0 0 0 -5.3165 5.3797 -2.2329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC04470245 > 41.3344 > 9.01307e-05 > 1 > ZINC04470245-2051 $$$$ ZINC04470309 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.2610 -0.9526 3.4750 C 0 0 0 0 0 0 6.3804 -0.1103 2.7505 O 0 0 0 0 0 0 6.6585 1.2016 2.6571 C 0 0 0 0 0 0 7.6491 1.7253 3.1658 O 0 0 0 0 0 0 5.6457 1.9596 1.8672 C 0 0 0 0 0 0 5.7990 3.3518 1.7128 C 0 0 0 0 0 0 4.8764 4.1138 0.9618 C 0 0 0 0 0 0 3.7495 3.4717 0.3844 C 0 0 0 0 0 0 3.5766 2.0641 0.5350 C 0 0 0 0 0 0 4.5320 1.3283 1.2702 C 0 0 0 0 0 0 2.4460 1.2938 -0.0320 C 0 0 0 0 0 0 1.5183 1.8264 -0.7437 N 0 0 0 0 0 0 0.5320 1.0210 -1.2055 N 0 0 0 0 0 0 -0.5067 1.4552 -1.9350 C 0 0 0 0 0 0 -0.6959 2.6398 -2.2079 O 0 0 0 0 0 0 -1.4937 0.3965 -2.3357 C 0 0 0 0 0 0 -1.0679 -0.9072 -2.6864 C 0 0 0 0 0 0 -2.0085 -1.8835 -3.0711 C 0 0 0 0 0 0 -3.3787 -1.5633 -3.1176 C 0 0 0 0 0 0 -3.8084 -0.2639 -2.7881 C 0 0 0 0 0 0 -2.8684 0.7127 -2.4044 C 0 0 0 0 0 0 2.8453 4.2248 -0.3194 O 0 0 0 0 0 0 5.0648 5.5787 0.8231 C 0 0 0 0 0 0 6.1693 6.1924 0.5575 N 0 0 0 0 0 0 7.2772 5.4836 0.2200 N 0 0 0 0 0 0 8.4964 6.0068 0.0284 C 0 0 0 0 0 0 8.7776 7.1902 0.2130 O 0 0 0 0 0 0 9.5541 5.0075 -0.3456 C 0 0 0 0 0 0 9.2598 3.9134 -1.1946 C 0 0 0 0 0 0 10.2666 2.9903 -1.5409 C 0 0 0 0 0 0 11.5756 3.1573 -1.0501 C 0 0 0 0 0 0 11.8805 4.2525 -0.2198 C 0 0 0 0 0 0 10.8745 5.1762 0.1258 C 0 0 0 0 0 0 6.8952 -1.9790 3.4557 H 0 0 0 0 0 0 8.2603 -0.9383 3.0377 H 0 0 0 0 0 0 7.3332 -0.6357 4.5164 H 0 0 0 0 0 0 6.6327 3.8476 2.1932 H 0 0 0 0 0 0 4.4016 0.2611 1.3831 H 0 0 0 0 0 0 2.4157 0.2226 0.1753 H 0 0 0 0 0 0 0.5842 0.0434 -0.9662 H 0 0 0 0 0 0 -0.0194 -1.1664 -2.6811 H 0 0 0 0 0 0 -1.6797 -2.8771 -3.3402 H 0 0 0 0 0 0 -4.0999 -2.3105 -3.4164 H 0 0 0 0 0 0 -4.8584 -0.0127 -2.8345 H 0 0 0 0 0 0 -3.2025 1.7123 -2.1608 H 0 0 0 0 0 0 2.1299 3.7033 -0.6739 H 0 0 0 0 0 0 4.1729 6.1932 0.9524 H 0 0 0 0 0 0 7.1523 4.4908 0.1087 H 0 0 0 0 0 0 8.2671 3.7820 -1.6001 H 0 0 0 0 0 0 10.0379 2.1584 -2.1914 H 0 0 0 0 0 0 12.3490 2.4522 -1.3185 H 0 0 0 0 0 0 12.8868 4.3891 0.1495 H 0 0 0 0 0 0 11.1141 6.0205 0.7581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC04470309 > 44.5614 > 4.31163e-05 > 1 > ZINC04470309-2052 $$$$ ZINC04470311 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.1890 -1.0895 2.6426 C 0 0 0 0 0 0 6.4003 0.3142 2.5953 O 0 0 0 0 0 0 5.4834 1.0958 1.9286 C 0 0 0 0 0 0 5.7258 2.4786 1.9142 C 0 0 0 0 0 0 4.8599 3.3723 1.2468 C 0 0 0 0 0 0 3.6972 2.8664 0.6091 C 0 0 0 0 0 0 3.4323 1.4652 0.6178 C 0 0 0 0 0 0 4.3344 0.5980 1.2730 C 0 0 0 0 0 0 2.2565 0.8319 -0.0222 C 0 0 0 0 0 0 1.3583 1.4963 -0.6568 N 0 0 0 0 0 0 0.3267 0.8085 -1.2023 N 0 0 0 0 0 0 -0.6587 1.3791 -1.9116 C 0 0 0 0 0 0 -0.6903 2.5779 -2.1860 O 0 0 0 0 0 0 -1.7001 0.4324 -2.4357 C 0 0 0 0 0 0 -2.1307 -0.6791 -1.6721 C 0 0 0 0 0 0 -3.1175 -1.5495 -2.1766 C 0 0 0 0 0 0 -3.6880 -1.3117 -3.4415 C 0 0 0 0 0 0 -3.2785 -0.1981 -4.1991 C 0 0 0 0 0 0 -2.2928 0.6728 -3.6949 C 0 0 0 0 0 0 2.8489 3.7441 -0.0152 O 0 0 0 0 0 0 5.1437 4.8276 1.2592 C 0 0 0 0 0 0 6.2868 5.3932 1.0579 N 0 0 0 0 0 0 7.3512 4.6557 0.6488 N 0 0 0 0 0 0 8.5985 5.1250 0.5027 C 0 0 0 0 0 0 8.9469 6.2654 0.8059 O 0 0 0 0 0 0 9.5984 4.1118 0.0219 C 0 0 0 0 0 0 9.2409 3.1229 -0.9261 C 0 0 0 0 0 0 10.1947 2.1865 -1.3721 C 0 0 0 0 0 0 11.5139 2.2358 -0.8827 C 0 0 0 0 0 0 11.8822 3.2271 0.0466 C 0 0 0 0 0 0 10.9291 4.1639 0.4921 C 0 0 0 0 0 0 6.1899 -1.5271 1.6434 H 0 0 0 0 0 0 6.9976 -1.5554 3.2060 H 0 0 0 0 0 0 5.2531 -1.3355 3.1461 H 0 0 0 0 0 0 6.5903 2.8560 2.4428 H 0 0 0 0 0 0 4.1268 -0.4611 1.2723 H 0 0 0 0 0 0 2.1647 -0.2527 0.0585 H 0 0 0 0 0 0 0.3179 -0.1909 -1.0736 H 0 0 0 0 0 0 -1.7238 -0.8654 -0.6891 H 0 0 0 0 0 0 -3.4455 -2.3958 -1.5900 H 0 0 0 0 0 0 -4.4478 -1.9765 -3.8269 H 0 0 0 0 0 0 -3.7237 -0.0070 -5.1651 H 0 0 0 0 0 0 -1.9880 1.5322 -4.2769 H 0 0 0 0 0 0 2.1058 3.3102 -0.4262 H 0 0 0 0 0 0 4.2925 5.4821 1.4511 H 0 0 0 0 0 0 7.1678 3.6884 0.4371 H 0 0 0 0 0 0 8.2401 3.0835 -1.3311 H 0 0 0 0 0 0 9.9177 1.4351 -2.0974 H 0 0 0 0 0 0 12.2467 1.5206 -1.2275 H 0 0 0 0 0 0 12.8969 3.2742 0.4151 H 0 0 0 0 0 0 11.2178 4.9291 1.2000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04470311 > 48.774 > 7.61352e-05 > 1 > ZINC04470311-2053 $$$$ ZINC04474122 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.5577 1.9932 1.3775 C 0 0 0 0 0 0 8.0122 0.7707 0.6092 C 0 0 0 0 0 0 7.2771 0.1078 -0.2178 N 0 0 0 0 0 0 6.0003 0.4872 -0.4585 N 0 0 0 0 0 0 5.2121 -0.0555 -1.3967 C 0 0 0 0 0 0 5.5789 -0.9589 -2.1476 O 0 0 0 0 0 0 3.7959 0.5131 -1.5135 C 0 0 0 0 0 0 3.6235 1.5750 -0.5737 O 0 0 0 0 0 0 2.4054 2.2169 -0.5345 C 0 0 0 0 0 0 1.3039 1.8882 -1.3638 C 0 0 0 0 0 0 0.0925 2.5986 -1.2558 C 0 0 0 0 0 0 -0.0366 3.6444 -0.3211 C 0 0 0 0 0 0 -1.2478 4.3580 -0.2103 C 0 0 0 0 0 0 -1.3683 5.4026 0.7269 C 0 0 0 0 0 0 -0.2792 5.7366 1.5552 C 0 0 0 0 0 0 0.9328 5.0265 1.4482 C 0 0 0 0 0 0 1.0584 3.9796 0.5113 C 0 0 0 0 0 0 2.2681 3.2647 0.3983 C 0 0 0 0 0 0 9.4314 0.2973 0.7974 C 0 0 0 0 0 0 10.3687 0.8906 -0.2593 C 0 0 0 0 0 0 11.2706 1.6436 0.1029 O 0 0 0 0 0 0 10.1339 0.5302 -1.5357 N 0 0 0 0 0 0 10.7983 0.9186 -2.7298 C 0 0 0 0 0 0 12.0826 1.5127 -2.7630 C 0 0 0 0 0 0 12.6762 1.8568 -3.9936 C 0 0 0 0 0 0 12.0059 1.5986 -5.2109 C 0 0 0 0 0 0 10.7236 1.0125 -5.1748 C 0 0 0 0 0 0 10.1286 0.6679 -3.9457 C 0 0 0 0 0 0 12.6181 1.9716 -6.5292 C 0 0 0 0 0 0 11.9396 2.2929 -7.4971 O 0 0 0 0 0 0 13.9374 1.8614 -6.6130 N 0 0 0 0 0 0 7.6453 1.8187 2.4500 H 0 0 0 0 0 0 8.1920 2.8461 1.1334 H 0 0 0 0 0 0 6.5292 2.2920 1.1825 H 0 0 0 0 0 0 5.6275 1.2448 0.0960 H 0 0 0 0 0 0 3.0840 -0.2912 -1.3228 H 0 0 0 0 0 0 3.6509 0.8726 -2.5333 H 0 0 0 0 0 0 1.3584 1.0950 -2.0934 H 0 0 0 0 0 0 -0.7373 2.3358 -1.8955 H 0 0 0 0 0 0 -2.0881 4.1088 -0.8418 H 0 0 0 0 0 0 -2.2971 5.9483 0.8100 H 0 0 0 0 0 0 -0.3731 6.5383 2.2734 H 0 0 0 0 0 0 1.7627 5.2901 2.0875 H 0 0 0 0 0 0 3.1037 3.5200 1.0325 H 0 0 0 0 0 0 9.7896 0.5506 1.7957 H 0 0 0 0 0 0 9.4821 -0.7899 0.7234 H 0 0 0 0 0 0 9.3066 -0.0367 -1.6648 H 0 0 0 0 0 0 12.6338 1.7159 -1.8574 H 0 0 0 0 0 0 13.6457 2.3321 -3.9885 H 0 0 0 0 0 0 10.1936 0.8257 -6.0986 H 0 0 0 0 0 0 9.1463 0.2164 -3.9487 H 0 0 0 0 0 0 14.4609 1.5306 -5.8208 H 0 0 0 0 0 0 14.3722 2.0746 -7.4951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04474122 > -12.9473 > 9.55609e-05 > 1 > ZINC04474122-2054 $$$$ ZINC04474260 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.5503 5.8911 -1.9292 C 0 0 0 0 0 0 6.1551 4.5710 -1.4191 C 0 0 1 0 0 0 6.1594 3.8217 -2.2112 H 0 0 0 0 0 0 7.6262 4.7423 -1.0075 C 0 0 0 0 0 0 8.4080 5.3832 -1.7099 O 0 0 0 0 0 0 7.9766 4.1534 0.1431 N 0 0 0 0 0 0 9.2240 4.1480 0.6824 N 0 0 0 0 0 0 9.4231 3.6634 1.8663 C 0 0 0 0 0 0 10.8065 3.6777 2.3871 C 0 0 0 0 0 0 11.2948 2.6051 3.1706 C 0 0 0 0 0 0 12.6113 2.6248 3.6717 C 0 0 0 0 0 0 13.4573 3.7134 3.3890 C 0 0 0 0 0 0 12.9876 4.7801 2.6004 C 0 0 0 0 0 0 11.6709 4.7608 2.1002 C 0 0 0 0 0 0 8.3356 3.1081 2.7156 C 0 0 0 0 0 0 8.1621 3.4138 4.1032 C 0 0 0 0 0 0 7.1135 2.7994 4.5815 N 0 0 0 0 0 0 6.5914 2.0866 3.4927 O 0 0 0 0 0 0 7.3682 2.2998 2.3432 N 0 0 0 0 0 0 8.9354 4.2491 4.9225 N 0 0 0 0 0 0 5.4217 4.1198 -0.2756 O 0 0 0 0 0 0 4.3567 3.2617 -0.4388 C 0 0 0 0 0 0 3.7024 3.0184 -1.6714 C 0 0 0 0 0 0 2.6194 2.1201 -1.7386 C 0 0 0 0 0 0 2.1753 1.4553 -0.5785 C 0 0 0 0 0 0 1.0933 0.5531 -0.6411 C 0 0 0 0 0 0 0.6565 -0.1069 0.5243 C 0 0 0 0 0 0 1.2994 0.1329 1.7545 C 0 0 0 0 0 0 2.3802 1.0338 1.8221 C 0 0 0 0 0 0 2.8206 1.6972 0.6581 C 0 0 0 0 0 0 3.9011 2.5996 0.7187 C 0 0 0 0 0 0 6.0749 6.2449 -2.8175 H 0 0 0 0 0 0 4.4987 5.7792 -2.1886 H 0 0 0 0 0 0 5.6215 6.6712 -1.1708 H 0 0 0 0 0 0 7.2503 3.6618 0.6516 H 0 0 0 0 0 0 10.6663 1.7541 3.3925 H 0 0 0 0 0 0 12.9743 1.8009 4.2696 H 0 0 0 0 0 0 14.4690 3.7266 3.7696 H 0 0 0 0 0 0 13.6383 5.6126 2.3731 H 0 0 0 0 0 0 11.3267 5.5854 1.4903 H 0 0 0 0 0 0 9.7796 4.6964 4.5947 H 0 0 0 0 0 0 8.6992 4.3623 5.8970 H 0 0 0 0 0 0 4.0057 3.5136 -2.5806 H 0 0 0 0 0 0 2.1309 1.9455 -2.6859 H 0 0 0 0 0 0 0.5947 0.3630 -1.5803 H 0 0 0 0 0 0 -0.1723 -0.7981 0.4742 H 0 0 0 0 0 0 0.9641 -0.3743 2.6475 H 0 0 0 0 0 0 2.8691 1.2120 2.7691 H 0 0 0 0 0 0 4.3947 2.7845 1.6617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 M END > ZINC04474260 > 2_S_21_4_1_3 > 43.3525 > 0.000124663 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC04474260-2055 $$$$ ZINC04474647 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.3942 6.4485 -0.4062 C 0 0 0 0 0 0 1.9655 6.0093 -0.6396 C 0 0 0 0 0 0 1.5667 4.7825 -0.6407 N 0 0 0 0 0 0 2.4417 3.7638 -0.4434 N 0 0 0 0 0 0 2.0613 2.4717 -0.1104 C 0 0 0 0 0 0 2.8382 1.5327 0.0368 O 0 0 0 0 0 0 0.7280 2.3934 0.0576 O 0 0 0 0 0 0 0.1410 1.1710 0.4696 C 0 0 0 0 0 0 -1.2460 1.3971 1.0382 C 0 0 0 0 0 0 -1.5541 0.9822 2.3491 C 0 0 0 0 0 0 -2.8360 1.2148 2.8856 C 0 0 0 0 0 0 -3.8285 1.8697 2.1143 C 0 0 0 0 0 0 -3.5154 2.2643 0.7982 C 0 0 0 0 0 0 -2.2347 2.0316 0.2604 C 0 0 0 0 0 0 -5.0961 2.1597 2.5682 O 0 0 0 0 0 0 -5.3862 1.9219 3.9387 C 0 0 0 0 0 0 0.9196 7.0736 -0.8737 C 0 0 0 0 0 0 0.0690 7.3470 0.3749 C 0 0 0 0 0 0 0.0249 8.4897 0.8264 O 0 0 0 0 0 0 -0.5959 6.2965 0.8916 N 0 0 0 0 0 0 -1.4689 6.2310 2.0077 C 0 0 0 0 0 0 -2.1472 7.3504 2.5453 C 0 0 0 0 0 0 -3.0373 7.1896 3.6266 C 0 0 0 0 0 0 -3.2748 5.9083 4.1763 C 0 0 0 0 0 0 -2.5773 4.8014 3.6523 C 0 0 0 0 0 0 -1.6905 4.9586 2.5712 C 0 0 0 0 0 0 -4.2278 5.7105 5.3186 C 0 0 0 0 0 0 -4.1000 4.7979 6.1268 O 0 0 0 0 0 0 -5.2708 6.5291 5.3588 N 0 0 0 0 0 0 3.7789 6.9688 -1.2835 H 0 0 0 0 0 0 3.4388 7.1448 0.4320 H 0 0 0 0 0 0 4.0825 5.6358 -0.1805 H 0 0 0 0 0 0 3.4293 3.9535 -0.5178 H 0 0 0 0 0 0 0.0787 0.4924 -0.3817 H 0 0 0 0 0 0 0.7610 0.6866 1.2259 H 0 0 0 0 0 0 -0.8040 0.4930 2.9534 H 0 0 0 0 0 0 -3.0307 0.8899 3.8962 H 0 0 0 0 0 0 -4.2652 2.7626 0.2015 H 0 0 0 0 0 0 -2.0059 2.3522 -0.7456 H 0 0 0 0 0 0 -6.3937 2.2737 4.1594 H 0 0 0 0 0 0 -5.3498 0.8575 4.1735 H 0 0 0 0 0 0 -4.7009 2.4596 4.5952 H 0 0 0 0 0 0 1.3871 8.0003 -1.2081 H 0 0 0 0 0 0 0.2474 6.7678 -1.6762 H 0 0 0 0 0 0 -0.3744 5.4076 0.4627 H 0 0 0 0 0 0 -2.0058 8.3400 2.1372 H 0 0 0 0 0 0 -3.5300 8.0622 4.0281 H 0 0 0 0 0 0 -2.7328 3.8199 4.0757 H 0 0 0 0 0 0 -1.1841 4.0877 2.1801 H 0 0 0 0 0 0 -5.3871 7.2205 4.6380 H 0 0 0 0 0 0 -5.9447 6.4008 6.0949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04474647 > -29.5887 > 7.89595e-05 > 1 > ZINC04474647-2056 $$$$ ZINC04492406 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4089 0.9447 0.3792 C 0 0 0 0 0 0 2.4963 0.2149 -0.5506 C 0 0 0 0 0 0 1.2261 0.5142 -0.9940 C 0 0 0 0 0 0 0.7956 -0.4830 -1.8713 N 0 0 0 0 0 0 1.8012 -1.3463 -1.9435 C 0 0 0 0 0 0 2.8288 -0.9756 -1.1774 N 0 0 0 0 0 0 3.6948 -1.4850 -1.0910 H 0 0 0 0 0 0 1.8396 -2.8139 -2.9067 S 0 0 0 0 0 0 0.2021 -2.6573 -3.7035 C 0 0 0 0 0 0 -0.1560 -3.7895 -4.6664 C 0 0 0 0 0 0 -1.1703 -3.6921 -5.3526 O 0 0 0 0 0 0 0.6887 -4.8347 -4.7059 N 0 0 0 0 0 0 0.6317 -6.0190 -5.4877 C 0 0 0 0 0 0 1.8336 -6.7429 -5.6527 C 0 0 0 0 0 0 1.8509 -7.9355 -6.4030 C 0 0 0 0 0 0 0.6608 -8.4134 -6.9807 C 0 0 0 0 0 0 -0.5471 -7.7106 -6.8151 C 0 0 0 0 0 0 -0.5630 -6.5167 -6.0662 C 0 0 0 0 0 0 0.7053 -9.9240 -7.9408 S 0 0 0 0 0 0 1.5081 -10.9302 -7.2343 O 0 0 0 0 0 0 -0.6495 -10.2237 -8.4214 O 0 0 0 0 0 0 1.5980 -9.4639 -9.3105 N 0 0 0 0 0 0 0.3521 1.6909 -0.6619 C 0 0 0 0 0 0 1.0188 3.0213 -0.9729 C 0 0 0 0 0 0 1.3441 3.3515 -2.3057 C 0 0 0 0 0 0 1.9653 4.5807 -2.6004 C 0 0 0 0 0 0 2.2622 5.4861 -1.5636 C 0 0 0 0 0 0 1.9377 5.1619 -0.2321 C 0 0 0 0 0 0 1.3166 3.9326 0.0634 C 0 0 0 0 0 0 2.8782 1.2490 1.2817 H 0 0 0 0 0 0 4.2553 0.3269 0.6797 H 0 0 0 0 0 0 3.7989 1.8459 -0.0957 H 0 0 0 0 0 0 -0.5682 -2.6091 -2.9332 H 0 0 0 0 0 0 0.1618 -1.7153 -4.2517 H 0 0 0 0 0 0 1.5064 -4.7100 -4.1259 H 0 0 0 0 0 0 2.7540 -6.3873 -5.2124 H 0 0 0 0 0 0 2.7663 -8.4928 -6.5407 H 0 0 0 0 0 0 -1.4568 -8.0899 -7.2574 H 0 0 0 0 0 0 -1.5055 -6.0040 -5.9424 H 0 0 0 0 0 0 1.0065 -8.8847 -9.9019 H 0 0 0 0 0 0 1.8752 -10.3098 -9.8031 H 0 0 0 0 0 0 0.0713 1.6566 0.3908 H 0 0 0 0 0 0 -0.5825 1.6406 -1.2216 H 0 0 0 0 0 0 1.1213 2.6563 -3.1033 H 0 0 0 0 0 0 2.2137 4.8278 -3.6224 H 0 0 0 0 0 0 2.7379 6.4294 -1.7901 H 0 0 0 0 0 0 2.1644 5.8576 0.5629 H 0 0 0 0 0 0 1.0725 3.6934 1.0883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04492406 > -30.7113 > 0.000116794 > 1 > ZINC04492406-2057 $$$$ ZINC04507228 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.9091 -10.8455 4.0178 C 0 0 0 0 0 0 4.7215 -12.0863 3.1605 C 0 0 0 0 0 0 5.4544 -13.2522 3.4693 C 0 0 0 0 0 0 5.3038 -14.4157 2.6921 C 0 0 0 0 0 0 4.4150 -14.4191 1.6021 C 0 0 0 0 0 0 3.6802 -13.2602 1.2898 C 0 0 0 0 0 0 3.8311 -12.0836 2.0578 C 0 0 0 0 0 0 3.1162 -10.9722 1.7882 N 0 0 0 0 0 0 2.7503 -10.2988 0.6476 C 0 0 0 0 0 0 2.1964 -9.1275 0.8925 N 0 0 0 0 0 0 1.8511 -8.4938 -0.2249 C 0 0 0 0 0 0 2.0099 -8.9137 -1.4762 N 0 0 0 0 0 0 2.5872 -10.0933 -1.5226 C 0 0 0 0 0 0 2.9794 -10.8614 -0.5303 N 0 0 0 0 0 0 2.7907 -10.5893 -2.7703 N 0 0 0 0 0 0 1.2578 -7.1149 -0.0539 C 0 0 0 0 0 0 2.5958 -5.8841 -0.0193 S 0 0 0 0 0 0 1.6064 -4.4464 0.1144 C 0 0 0 0 0 0 2.1499 -3.2282 0.0588 N 0 0 0 0 0 0 3.1185 -2.9968 -0.0773 H 0 0 0 0 0 0 1.1032 -2.3971 0.1863 C 0 0 0 0 0 0 -0.0443 -3.0698 0.3328 N 0 0 0 0 0 0 0.2851 -4.4115 0.2856 N 0 0 0 0 0 0 1.2166 -0.9431 0.1999 C 0 0 0 0 0 0 2.1987 -0.3348 1.0134 C 0 0 0 0 0 0 2.3330 1.0675 1.0419 C 0 0 0 0 0 0 1.4879 1.8702 0.2522 C 0 0 0 0 0 0 0.5121 1.2691 -0.5663 C 0 0 0 0 0 0 0.3747 -0.1324 -0.5974 C 0 0 0 0 0 0 -0.5535 -0.6825 -1.4155 F 0 0 0 0 0 0 3.9850 -10.6038 4.5431 H 0 0 0 0 0 0 5.6924 -10.9894 4.7621 H 0 0 0 0 0 0 5.1909 -9.9941 3.3973 H 0 0 0 0 0 0 6.1382 -13.2610 4.3053 H 0 0 0 0 0 0 5.8683 -15.3050 2.9328 H 0 0 0 0 0 0 4.2931 -15.3099 1.0039 H 0 0 0 0 0 0 2.9970 -13.2836 0.4535 H 0 0 0 0 0 0 2.9772 -10.3831 2.5895 H 0 0 0 0 0 0 3.0178 -11.5668 -2.8386 H 0 0 0 0 0 0 2.2971 -10.1439 -3.5247 H 0 0 0 0 0 0 0.6822 -7.0685 0.8714 H 0 0 0 0 0 0 0.5740 -6.8999 -0.8763 H 0 0 0 0 0 0 2.8415 -0.9439 1.6319 H 0 0 0 0 0 0 3.0802 1.5282 1.6730 H 0 0 0 0 0 0 1.5866 2.9462 0.2726 H 0 0 0 0 0 0 -0.1353 1.8800 -1.1782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC04507228 > -226.001 > 9.98952e-05 > 1 > ZINC04507228-2058 $$$$ ZINC04520828 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.4037 8.6995 -3.4748 C 0 0 0 0 0 0 9.0362 8.3310 -4.0123 C 0 0 0 0 0 0 8.5827 8.8922 -5.2333 C 0 0 0 0 0 0 7.3119 8.5619 -5.7569 C 0 0 0 0 0 0 6.5065 7.6612 -5.0385 C 0 0 0 0 0 0 6.9590 7.1101 -3.8374 C 0 0 0 0 0 0 8.2184 7.4241 -3.2984 C 0 0 0 0 0 0 5.9174 6.2357 -3.3512 C 0 0 0 0 0 0 5.8967 5.5164 -2.2763 N 0 0 0 0 0 0 4.8168 4.7507 -1.9731 N 0 0 0 0 0 0 4.7143 3.9696 -0.8888 C 0 0 0 0 0 0 5.5701 3.9057 -0.0073 O 0 0 0 0 0 0 3.4191 3.2166 -0.7657 C 0 0 0 0 0 0 2.8835 2.9488 0.5122 C 0 0 0 0 0 0 1.6773 2.2352 0.6498 C 0 0 0 0 0 0 0.9872 1.7733 -0.4916 C 0 0 0 0 0 0 1.5352 2.0129 -1.7690 C 0 0 0 0 0 0 2.7417 2.7273 -1.9073 C 0 0 0 0 0 0 -0.1695 1.0943 -0.3975 N 0 0 0 0 0 0 -1.3659 1.1280 0.8412 S 0 0 0 0 0 0 -2.5563 0.5253 0.2247 O 0 0 0 0 0 0 -0.7416 0.5592 2.0440 O 0 0 0 0 0 0 -1.7388 2.8438 1.1470 C 0 0 0 0 0 0 -2.5767 3.6350 0.4062 C 0 0 0 0 0 0 -2.6639 4.9703 0.9044 C 0 0 0 0 0 0 -1.8906 5.1733 2.0193 C 0 0 0 0 0 0 -1.0407 3.7203 2.4839 S 0 0 0 0 0 0 4.9343 6.4274 -4.4369 C 0 0 0 0 0 0 5.2324 7.2118 -5.3850 N 0 0 0 0 0 0 3.7459 5.7406 -4.3573 O 0 0 0 0 0 0 11.1699 8.0738 -3.9334 H 0 0 0 0 0 0 10.6370 9.7426 -3.6906 H 0 0 0 0 0 0 10.4509 8.5621 -2.3940 H 0 0 0 0 0 0 9.2125 9.5822 -5.7766 H 0 0 0 0 0 0 6.9679 8.9907 -6.6869 H 0 0 0 0 0 0 8.5409 6.9799 -2.3672 H 0 0 0 0 0 0 4.0504 4.7986 -2.6321 H 0 0 0 0 0 0 3.4048 3.2906 1.3960 H 0 0 0 0 0 0 1.3032 2.0385 1.6440 H 0 0 0 0 0 0 1.0357 1.6517 -2.6563 H 0 0 0 0 0 0 3.1458 2.8833 -2.8969 H 0 0 0 0 0 0 -0.4996 0.6402 -1.2315 H 0 0 0 0 0 0 -3.1211 3.2927 -0.4617 H 0 0 0 0 0 0 -3.2836 5.7216 0.4353 H 0 0 0 0 0 0 -1.7689 6.0771 2.6001 H 0 0 0 0 0 0 3.2843 6.0271 -5.1317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 46 1 0 0 0 M END > ZINC04520828 > 31.3467 > 6.50828e-05 > 1 > ZINC04520828-2059 $$$$ ZINC04528761 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5062 -2.1277 -5.7527 C 0 0 0 0 0 0 0.9414 -0.9668 -5.0592 O 0 0 0 0 0 0 0.6699 -0.8781 -3.7120 C 0 0 0 0 0 0 1.0637 0.3054 -3.0578 C 0 0 0 0 0 0 0.8155 0.4892 -1.6841 C 0 0 0 0 0 0 0.1612 -0.5135 -0.9411 C 0 0 0 0 0 0 -0.2111 -1.7129 -1.5835 C 0 0 0 0 0 0 0.0321 -1.8932 -2.9580 C 0 0 0 0 0 0 -0.0901 -0.3060 0.3631 N 0 0 0 0 0 0 -1.4532 -0.8060 1.2929 S 0 0 0 0 0 0 -1.3538 -2.2675 1.4150 O 0 0 0 0 0 0 -1.4356 0.0681 2.4743 O 0 0 0 0 0 0 -2.8496 -0.3699 0.2561 C 0 0 0 0 0 0 -3.3649 0.9394 0.3006 C 0 0 0 0 0 0 -4.4360 1.2957 -0.5428 C 0 0 0 0 0 0 -4.9846 0.3434 -1.4270 C 0 0 0 0 0 0 -4.4761 -0.9779 -1.4630 C 0 0 0 0 0 0 -3.4026 -1.3268 -0.6152 C 0 0 0 0 0 0 -5.0141 -1.9956 -2.4245 C 0 0 0 0 0 0 -4.2719 -2.8324 -2.9366 O 0 0 0 0 0 0 -6.3404 -1.9574 -2.6207 N 0 0 0 0 0 0 -7.0016 -2.7962 -3.4532 N 0 0 0 0 0 0 -8.2792 -2.6788 -3.5334 C 0 0 0 0 0 0 -9.1149 -3.5328 -4.4054 C 0 0 0 0 0 0 -10.5074 -3.2890 -4.4016 C 0 0 0 0 0 0 -11.3792 -4.0521 -5.2011 C 0 0 0 0 0 0 -10.8698 -5.0742 -6.0193 C 0 0 0 0 0 0 -9.4857 -5.3314 -6.0356 C 0 0 0 0 0 0 -8.6061 -4.5716 -5.2376 C 0 0 0 0 0 0 -7.2750 -4.8786 -5.3044 O 0 0 0 0 0 0 -11.7252 -5.8059 -6.7889 O 0 0 0 0 0 0 0.7676 -2.0365 -6.8068 H 0 0 0 0 0 0 0.9919 -3.0261 -5.3695 H 0 0 0 0 0 0 -0.5765 -2.2475 -5.6909 H 0 0 0 0 0 0 1.5574 1.0830 -3.6217 H 0 0 0 0 0 0 1.1221 1.4128 -1.2158 H 0 0 0 0 0 0 -0.6832 -2.5121 -1.0316 H 0 0 0 0 0 0 -0.2814 -2.8230 -3.4073 H 0 0 0 0 0 0 0.4026 0.4566 0.7966 H 0 0 0 0 0 0 -2.9280 1.6618 0.9751 H 0 0 0 0 0 0 -4.8254 2.3038 -0.5208 H 0 0 0 0 0 0 -5.7832 0.6446 -2.0903 H 0 0 0 0 0 0 -2.9905 -2.3261 -0.6396 H 0 0 0 0 0 0 -6.8943 -1.2818 -2.1183 H 0 0 0 0 0 0 -8.7905 -1.9200 -2.9384 H 0 0 0 0 0 0 -10.9258 -2.5096 -3.7818 H 0 0 0 0 0 0 -12.4416 -3.8539 -5.1875 H 0 0 0 0 0 0 -9.0806 -6.1144 -6.6595 H 0 0 0 0 0 0 -6.7515 -4.3286 -4.7287 H 0 0 0 0 0 0 -11.2990 -6.4751 -7.3031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04528761 > 3.414 > 9.08362e-05 > 1 > ZINC04528761-2060 $$$$ ZINC04528776 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.3692 10.2144 -6.4369 C 0 0 0 0 0 0 -9.8705 10.4620 -5.1315 O 0 0 0 0 0 0 -8.9962 10.9357 -4.1787 C 0 0 0 0 0 0 -9.5222 11.1769 -2.8949 C 0 0 0 0 0 0 -8.7024 11.6576 -1.8569 C 0 0 0 0 0 0 -7.3324 11.9011 -2.0884 C 0 0 0 0 0 0 -6.8014 11.6749 -3.3741 C 0 0 0 0 0 0 -7.6227 11.1926 -4.4115 C 0 0 0 0 0 0 -6.5211 12.3488 -1.1148 N 0 0 0 0 0 0 -6.5863 12.0323 0.5774 S 0 0 0 0 0 0 -7.7732 12.7386 1.0815 O 0 0 0 0 0 0 -5.2370 12.3456 1.0671 O 0 0 0 0 0 0 -6.8455 10.2619 0.6571 C 0 0 0 0 0 0 -8.0778 9.7472 1.1030 C 0 0 0 0 0 0 -8.2805 8.3531 1.1289 C 0 0 0 0 0 0 -7.2513 7.4828 0.7130 C 0 0 0 0 0 0 -6.0063 7.9997 0.2781 C 0 0 0 0 0 0 -5.8144 9.3983 0.2446 C 0 0 0 0 0 0 -4.9091 7.0947 -0.1983 C 0 0 0 0 0 0 -4.1529 7.4434 -1.1036 O 0 0 0 0 0 0 -4.7826 5.9396 0.4718 N 0 0 0 0 0 0 -3.8480 5.0032 0.1833 N 0 0 0 0 0 0 -3.8069 3.9480 0.9161 C 0 0 0 0 0 0 -2.8320 2.8594 0.6973 C 0 0 0 0 0 0 -2.8941 1.7437 1.5651 C 0 0 0 0 0 0 -2.0006 0.6625 1.4229 C 0 0 0 0 0 0 -1.0282 0.6818 0.4066 C 0 0 0 0 0 0 -0.9583 1.7853 -0.4594 C 0 0 0 0 0 0 -1.8433 2.8691 -0.3272 C 0 0 0 0 0 0 -1.6876 3.8947 -1.2234 O 0 0 0 0 0 0 -0.0355 1.8474 -1.4544 O 0 0 0 0 0 0 -8.9814 11.1255 -6.8946 H 0 0 0 0 0 0 -8.5878 9.4533 -6.4263 H 0 0 0 0 0 0 -10.1777 9.8472 -7.0689 H 0 0 0 0 0 0 -10.5699 10.9945 -2.7067 H 0 0 0 0 0 0 -9.1429 11.8459 -0.8889 H 0 0 0 0 0 0 -5.7562 11.8576 -3.5770 H 0 0 0 0 0 0 -7.1726 11.0264 -5.3778 H 0 0 0 0 0 0 -5.6116 12.6695 -1.4027 H 0 0 0 0 0 0 -8.8612 10.4249 1.4112 H 0 0 0 0 0 0 -9.2303 7.9544 1.4563 H 0 0 0 0 0 0 -7.4367 6.4180 0.7129 H 0 0 0 0 0 0 -4.8804 9.8178 -0.1033 H 0 0 0 0 0 0 -5.3997 5.7473 1.2452 H 0 0 0 0 0 0 -4.5132 3.8318 1.7399 H 0 0 0 0 0 0 -3.6321 1.7052 2.3536 H 0 0 0 0 0 0 -2.0593 -0.1833 2.0928 H 0 0 0 0 0 0 -0.3387 -0.1419 0.2894 H 0 0 0 0 0 0 -2.3177 4.5915 -1.0627 H 0 0 0 0 0 0 -0.1930 2.6805 -1.8873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04528776 > -10.9095 > 7.75486e-05 > 1 > ZINC04528776-2061 $$$$ ZINC04528785 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.0818 10.4021 6.5306 C 0 0 0 0 0 0 9.5763 10.6980 5.2327 O 0 0 0 0 0 0 8.6864 11.1573 4.2873 C 0 0 0 0 0 0 9.2047 11.4417 3.0092 C 0 0 0 0 0 0 8.3689 11.9114 1.9789 C 0 0 0 0 0 0 6.9908 12.1005 2.2127 C 0 0 0 0 0 0 6.4669 11.8310 3.4929 C 0 0 0 0 0 0 7.3042 11.3595 4.5226 C 0 0 0 0 0 0 6.1650 12.5359 1.2458 N 0 0 0 0 0 0 6.2376 12.2397 -0.4496 S 0 0 0 0 0 0 7.3999 12.9898 -0.9478 O 0 0 0 0 0 0 4.8779 12.5139 -0.9343 O 0 0 0 0 0 0 6.5546 10.4797 -0.5477 C 0 0 0 0 0 0 7.8000 10.0102 -1.0067 C 0 0 0 0 0 0 8.0489 8.6239 -1.0457 C 0 0 0 0 0 0 7.0527 7.7163 -0.6292 C 0 0 0 0 0 0 5.7945 8.1878 -0.1807 C 0 0 0 0 0 0 5.5561 9.5789 -0.1347 C 0 0 0 0 0 0 4.7323 7.2429 0.2978 C 0 0 0 0 0 0 3.9737 7.5601 1.2125 O 0 0 0 0 0 0 4.6394 6.0897 -0.3811 N 0 0 0 0 0 0 3.7420 5.1170 -0.0939 N 0 0 0 0 0 0 3.7343 4.0696 -0.8394 C 0 0 0 0 0 0 2.8065 2.9364 -0.6324 C 0 0 0 0 0 0 2.9116 1.8464 -1.5271 C 0 0 0 0 0 0 2.0700 0.7239 -1.4052 C 0 0 0 0 0 0 1.1073 0.6771 -0.3817 C 0 0 0 0 0 0 0.9891 1.7529 0.5166 C 0 0 0 0 0 0 1.8272 2.8792 0.4009 C 0 0 0 0 0 0 1.6528 3.8850 1.3093 O 0 0 0 0 0 0 8.6592 11.2874 7.0076 H 0 0 0 0 0 0 8.3294 9.6128 6.5003 H 0 0 0 0 0 0 9.9020 10.0509 7.1565 H 0 0 0 0 0 0 10.2585 11.3010 2.8194 H 0 0 0 0 0 0 8.8028 12.1332 1.0151 H 0 0 0 0 0 0 5.4154 11.9712 3.6973 H 0 0 0 0 0 0 6.8593 11.1587 5.4847 H 0 0 0 0 0 0 5.2439 12.8168 1.5384 H 0 0 0 0 0 0 8.5580 10.7162 -1.3146 H 0 0 0 0 0 0 9.0089 8.2597 -1.3834 H 0 0 0 0 0 0 7.2733 6.6583 -0.6388 H 0 0 0 0 0 0 4.6113 9.9637 0.2239 H 0 0 0 0 0 0 5.2557 5.9258 -1.1613 H 0 0 0 0 0 0 4.4376 3.9934 -1.6704 H 0 0 0 0 0 0 3.6438 1.8602 -2.3214 H 0 0 0 0 0 0 2.1623 -0.1014 -2.0969 H 0 0 0 0 0 0 0.4584 -0.1812 -0.2830 H 0 0 0 0 0 0 0.2487 1.7169 1.3029 H 0 0 0 0 0 0 2.2494 4.6110 1.1546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC04528785 > 3.99253 > 9.04152e-05 > 1 > ZINC04528785-2062 $$$$ ZINC04529062 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.1804 1.5828 -3.7044 C 0 0 0 0 0 0 -1.5510 0.4132 -2.9884 O 0 0 0 0 0 0 -0.8425 -0.7450 -3.2348 C 0 0 0 0 0 0 0.0384 -0.9210 -4.3301 C 0 0 0 0 0 0 0.7380 -2.1332 -4.4928 C 0 0 0 0 0 0 0.5661 -3.1793 -3.5664 C 0 0 0 0 0 0 -0.3091 -3.0144 -2.4771 C 0 0 0 0 0 0 -1.0111 -1.8031 -2.3173 C 0 0 0 0 0 0 -1.8360 -1.6130 -1.2798 N 0 0 0 0 0 0 -1.3811 -1.6211 0.3726 S 0 0 0 0 0 0 -1.1084 -3.0252 0.7146 O 0 0 0 0 0 0 -2.4219 -0.8444 1.0599 O 0 0 0 0 0 0 0.1458 -0.6849 0.3672 C 0 0 0 0 0 0 1.3631 -1.3179 0.6817 C 0 0 0 0 0 0 2.5626 -0.5801 0.6352 C 0 0 0 0 0 0 2.5390 0.7828 0.2721 C 0 0 0 0 0 0 1.3137 1.4216 -0.0380 C 0 0 0 0 0 0 0.1161 0.6752 0.0071 C 0 0 0 0 0 0 1.2718 2.8574 -0.4686 C 0 0 0 0 0 0 0.4741 3.2367 -1.3249 O 0 0 0 0 0 0 2.1097 3.6768 0.1834 N 0 0 0 0 0 0 2.2150 5.0025 -0.0719 N 0 0 0 0 0 0 3.0314 5.6889 0.6456 C 0 0 0 0 0 0 3.2380 7.1426 0.4657 C 0 0 0 0 0 0 4.1744 7.7702 1.3188 C 0 0 0 0 0 0 4.4362 9.1497 1.2179 C 0 0 0 0 0 0 3.7628 9.9251 0.2593 C 0 0 0 0 0 0 2.8264 9.3171 -0.5984 C 0 0 0 0 0 0 2.5587 7.9361 -0.5035 C 0 0 0 0 0 0 1.6366 7.4147 -1.3685 O 0 0 0 0 0 0 4.0258 11.2603 0.1722 O 0 0 0 0 0 0 -1.7136 2.4406 -3.2945 H 0 0 0 0 0 0 -0.1127 1.7882 -3.6143 H 0 0 0 0 0 0 -1.4440 1.5018 -4.7594 H 0 0 0 0 0 0 0.1914 -0.1401 -5.0589 H 0 0 0 0 0 0 1.4073 -2.2608 -5.3315 H 0 0 0 0 0 0 1.1012 -4.1096 -3.6913 H 0 0 0 0 0 0 -0.4443 -3.8185 -1.7671 H 0 0 0 0 0 0 -2.4322 -0.8178 -1.4555 H 0 0 0 0 0 0 1.3683 -2.3661 0.9451 H 0 0 0 0 0 0 3.5007 -1.0656 0.8641 H 0 0 0 0 0 0 3.4728 1.3238 0.2115 H 0 0 0 0 0 0 -0.8288 1.1346 -0.2494 H 0 0 0 0 0 0 2.6906 3.3052 0.9185 H 0 0 0 0 0 0 3.6083 5.1952 1.4296 H 0 0 0 0 0 0 4.7060 7.1980 2.0648 H 0 0 0 0 0 0 5.1549 9.6154 1.8772 H 0 0 0 0 0 0 2.3012 9.9014 -1.3395 H 0 0 0 0 0 0 1.5045 6.4815 -1.2289 H 0 0 0 0 0 0 3.5241 11.7061 -0.4937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04529062 > -1.56049 > 4.77207e-05 > 1 > ZINC04529062-2063 $$$$ ZINC04529075 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.3861 10.2171 -3.6281 C 0 0 0 0 0 0 -5.2118 11.1133 -2.8982 O 0 0 0 0 0 0 -6.5721 11.0674 -3.1260 C 0 0 0 0 0 0 -7.1742 10.3874 -4.2130 C 0 0 0 0 0 0 -8.5760 10.3757 -4.3563 C 0 0 0 0 0 0 -9.3888 11.0407 -3.4187 C 0 0 0 0 0 0 -8.7991 11.7211 -2.3375 C 0 0 0 0 0 0 -7.3971 11.7354 -2.1971 C 0 0 0 0 0 0 -6.8111 12.3600 -1.1677 N 0 0 0 0 0 0 -7.0182 11.9674 0.4876 S 0 0 0 0 0 0 -8.3696 12.4210 0.8495 O 0 0 0 0 0 0 -5.8199 12.4905 1.1579 O 0 0 0 0 0 0 -6.9550 10.1775 0.4806 C 0 0 0 0 0 0 -8.1010 9.4293 0.8097 C 0 0 0 0 0 0 -8.0496 8.0220 0.7623 C 0 0 0 0 0 0 -6.8563 7.3718 0.3840 C 0 0 0 0 0 0 -5.7013 8.1243 0.0592 C 0 0 0 0 0 0 -5.7611 9.5340 0.1050 C 0 0 0 0 0 0 -4.4363 7.4541 -0.3871 C 0 0 0 0 0 0 -3.7246 7.9602 -1.2537 O 0 0 0 0 0 0 -4.1256 6.3227 0.2625 N 0 0 0 0 0 0 -3.0252 5.5811 -0.0066 N 0 0 0 0 0 0 -2.8157 4.5336 0.7083 C 0 0 0 0 0 0 -1.6504 3.6475 0.5071 C 0 0 0 0 0 0 -1.5369 2.5170 1.3502 C 0 0 0 0 0 0 -0.4560 1.6211 1.2218 C 0 0 0 0 0 0 0.5309 1.8439 0.2445 C 0 0 0 0 0 0 0.4273 2.9639 -0.5966 C 0 0 0 0 0 0 -0.6453 3.8643 -0.4778 C 0 0 0 0 0 0 -0.6496 4.9246 -1.3467 O 0 0 0 0 0 0 1.3571 3.2192 -1.5537 O 0 0 0 0 0 0 -3.3708 10.2600 -3.2336 H 0 0 0 0 0 0 -4.7300 9.1861 -3.5339 H 0 0 0 0 0 0 -4.3432 10.4879 -4.6835 H 0 0 0 0 0 0 -6.5803 9.8694 -4.9502 H 0 0 0 0 0 0 -9.0282 9.8561 -5.1889 H 0 0 0 0 0 0 -10.4636 11.0334 -3.5288 H 0 0 0 0 0 0 -9.4224 12.2351 -1.6189 H 0 0 0 0 0 0 -5.8283 12.4890 -1.3575 H 0 0 0 0 0 0 -9.0126 9.9405 1.0849 H 0 0 0 0 0 0 -8.9310 7.4443 1.0024 H 0 0 0 0 0 0 -6.8456 6.2927 0.3233 H 0 0 0 0 0 0 -4.8996 10.1307 -0.1624 H 0 0 0 0 0 0 -4.7250 6.0001 1.0062 H 0 0 0 0 0 0 -3.5161 4.2699 1.5027 H 0 0 0 0 0 0 -2.2821 2.3240 2.1086 H 0 0 0 0 0 0 -0.3817 0.7617 1.8726 H 0 0 0 0 0 0 1.3632 1.1632 0.1382 H 0 0 0 0 0 0 -1.3998 5.4916 -1.1924 H 0 0 0 0 0 0 1.0662 4.0214 -1.9755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04529075 > -16.1082 > 7.54294e-05 > 1 > ZINC04529075-2064 $$$$ ZINC04529088 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.1122 10.3322 3.7411 C 0 0 0 0 0 0 4.9097 11.2572 3.0155 O 0 0 0 0 0 0 6.2713 11.2486 3.2392 C 0 0 0 0 0 0 6.8955 10.5809 4.3215 C 0 0 0 0 0 0 8.2974 10.6084 4.4611 C 0 0 0 0 0 0 9.0884 11.3007 3.5245 C 0 0 0 0 0 0 8.4767 11.9691 2.4480 C 0 0 0 0 0 0 7.0744 11.9441 2.3113 C 0 0 0 0 0 0 6.4679 12.5563 1.2864 N 0 0 0 0 0 0 6.6844 12.1804 -0.3717 S 0 0 0 0 0 0 8.0212 12.6765 -0.7323 O 0 0 0 0 0 0 5.4703 12.6720 -1.0374 O 0 0 0 0 0 0 6.6748 10.3893 -0.3762 C 0 0 0 0 0 0 7.8405 9.6780 -0.7177 C 0 0 0 0 0 0 7.8319 8.2696 -0.6791 C 0 0 0 0 0 0 6.6613 7.5814 -0.2970 C 0 0 0 0 0 0 5.4864 8.2966 0.0403 C 0 0 0 0 0 0 5.5033 9.7078 0.0029 C 0 0 0 0 0 0 4.2455 7.5858 0.4916 C 0 0 0 0 0 0 3.5256 8.0664 1.3657 O 0 0 0 0 0 0 3.9658 6.4487 -0.1621 N 0 0 0 0 0 0 2.8935 5.6680 0.1109 N 0 0 0 0 0 0 2.7150 4.6202 -0.6124 C 0 0 0 0 0 0 1.5860 3.6849 -0.4158 C 0 0 0 0 0 0 1.5136 2.5711 -1.2840 C 0 0 0 0 0 0 0.4741 1.6281 -1.1691 C 0 0 0 0 0 0 -0.5113 1.7877 -0.1791 C 0 0 0 0 0 0 -0.4544 2.8899 0.6926 C 0 0 0 0 0 0 0.5820 3.8377 0.5835 C 0 0 0 0 0 0 0.5706 4.8823 1.4644 O 0 0 0 0 0 0 4.0621 10.5959 4.7980 H 0 0 0 0 0 0 3.0958 10.3460 3.3475 H 0 0 0 0 0 0 4.4873 9.3126 3.6414 H 0 0 0 0 0 0 6.3184 10.0429 5.0576 H 0 0 0 0 0 0 8.7664 10.0979 5.2900 H 0 0 0 0 0 0 10.1633 11.3233 3.6317 H 0 0 0 0 0 0 9.0832 12.5039 1.7303 H 0 0 0 0 0 0 5.4818 12.6529 1.4785 H 0 0 0 0 0 0 8.7344 10.2183 -0.9955 H 0 0 0 0 0 0 8.7286 7.7202 -0.9287 H 0 0 0 0 0 0 6.6834 6.5021 -0.2429 H 0 0 0 0 0 0 4.6260 10.2763 0.2799 H 0 0 0 0 0 0 4.5693 6.1497 -0.9120 H 0 0 0 0 0 0 3.4183 4.3921 -1.4151 H 0 0 0 0 0 0 2.2594 2.4279 -2.0525 H 0 0 0 0 0 0 0.4320 0.7821 -1.8405 H 0 0 0 0 0 0 -1.3116 1.0676 -0.0861 H 0 0 0 0 0 0 -1.2124 3.0127 1.4529 H 0 0 0 0 0 0 1.2933 5.4829 1.3103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 M END > ZINC04529088 > -1.27256 > 6.39952e-05 > 1 > ZINC04529088-2065 $$$$ ZINC04529249 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4133 -7.9514 0.5145 C 0 0 0 0 0 0 -0.7410 -7.0213 0.2000 C 0 0 0 0 0 0 -0.6202 -5.6287 0.3784 C 0 0 0 0 0 0 -1.7383 -4.7978 0.0670 C 0 0 0 0 0 0 -2.9215 -5.4292 -0.4139 C 0 0 0 0 0 0 -2.9120 -6.8351 -0.5474 C 0 0 0 0 0 0 -1.8576 -7.6124 -0.2494 N 0 0 0 0 0 0 -4.1759 -4.6333 -0.7849 C 0 0 0 0 0 0 -5.2500 -5.4084 -1.2742 O 0 0 0 0 0 0 -1.7025 -3.3174 0.2349 C 0 0 0 0 0 0 -0.6505 -2.6655 0.5874 N 0 0 0 0 0 0 -0.7428 -1.3183 0.7175 N 0 0 0 0 0 0 0.2959 -0.5290 1.0330 C 0 0 0 0 0 0 1.4464 -0.9486 1.1654 O 0 0 0 0 0 0 -0.0154 0.9440 1.1294 C 0 0 0 0 0 0 -1.2326 1.3466 1.7328 C 0 0 0 0 0 0 -1.5709 2.7070 1.8462 C 0 0 0 0 0 0 -0.6918 3.6865 1.3577 C 0 0 0 0 0 0 0.5291 3.3062 0.7742 C 0 0 0 0 0 0 0.8942 1.9438 0.6687 C 0 0 0 0 0 0 2.0818 1.6127 0.1177 N 0 0 0 0 0 0 3.5877 2.4414 0.2189 S 0 0 0 0 0 0 4.5992 1.4454 -0.1603 O 0 0 0 0 0 0 3.4286 3.7032 -0.5190 O 0 0 0 0 0 0 3.8281 2.8140 1.9434 C 0 0 0 0 0 0 4.2582 1.9404 2.9067 C 0 0 0 0 0 0 4.3358 2.5374 4.2012 C 0 0 0 0 0 0 3.9613 3.8575 4.2014 C 0 0 0 0 0 0 3.5040 4.3952 2.6037 S 0 0 0 0 0 0 0.5732 -5.1411 0.8469 O 0 0 0 0 0 0 0.6946 -7.8552 1.5628 H 0 0 0 0 0 0 0.1542 -8.9925 0.3215 H 0 0 0 0 0 0 1.2773 -7.6928 -0.0972 H 0 0 0 0 0 0 -3.7764 -7.3740 -0.9053 H 0 0 0 0 0 0 -4.5308 -4.0916 0.0930 H 0 0 0 0 0 0 -3.9223 -3.8986 -1.5507 H 0 0 0 0 0 0 -5.9771 -4.8428 -1.4926 H 0 0 0 0 0 0 -2.6188 -2.7587 0.0486 H 0 0 0 0 0 0 -1.6446 -0.8990 0.5512 H 0 0 0 0 0 0 -1.9172 0.6129 2.1326 H 0 0 0 0 0 0 -2.5023 3.0012 2.3094 H 0 0 0 0 0 0 -0.9467 4.7338 1.4350 H 0 0 0 0 0 0 1.1813 4.0851 0.4075 H 0 0 0 0 0 0 2.2577 0.6148 0.1137 H 0 0 0 0 0 0 4.5137 0.9079 2.7156 H 0 0 0 0 0 0 4.6599 1.9842 5.0715 H 0 0 0 0 0 0 3.9274 4.5471 5.0332 H 0 0 0 0 0 0 0.6030 -4.1907 0.8941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04529249 > 5.77074 > 7.64164e-05 > 1 > ZINC04529249-2066 $$$$ ZINC04529342 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6667 -2.6346 -5.4305 C 0 0 0 0 0 0 0.7219 -2.3491 -4.2816 C 0 0 0 0 0 0 0.6936 -3.1998 -3.1594 C 0 0 0 0 0 0 -0.1875 -2.9334 -2.0954 C 0 0 0 0 0 0 -1.0473 -1.8160 -2.1428 C 0 0 0 0 0 0 -1.0254 -0.9629 -3.2716 C 0 0 0 0 0 0 -0.1393 -1.2350 -4.3352 C 0 0 0 0 0 0 -1.9260 0.2587 -3.3473 C 0 0 0 0 0 0 -1.8798 -1.5591 -1.1205 N 0 0 0 0 0 0 -1.4775 -1.4703 0.5484 S 0 0 0 0 0 0 -1.2555 -2.8536 0.9951 O 0 0 0 0 0 0 -2.5228 -0.6243 1.1409 O 0 0 0 0 0 0 0.0706 -0.5717 0.5325 C 0 0 0 0 0 0 1.2789 -1.2345 0.8193 C 0 0 0 0 0 0 2.4934 -0.5231 0.7536 C 0 0 0 0 0 0 2.4935 0.8427 0.3999 C 0 0 0 0 0 0 1.2763 1.5115 0.1213 C 0 0 0 0 0 0 0.0641 0.7913 0.1857 C 0 0 0 0 0 0 1.2530 2.9509 -0.2994 C 0 0 0 0 0 0 0.4155 3.3574 -1.1037 O 0 0 0 0 0 0 2.1481 3.7436 0.3084 N 0 0 0 0 0 0 2.2722 5.0686 0.0574 N 0 0 0 0 0 0 3.1502 5.7265 0.7272 C 0 0 0 0 0 0 3.3833 7.1761 0.5468 C 0 0 0 0 0 0 4.3873 7.7708 1.3447 C 0 0 0 0 0 0 4.6783 9.1441 1.2396 C 0 0 0 0 0 0 3.9668 9.9463 0.3319 C 0 0 0 0 0 0 2.9630 9.3712 -0.4705 C 0 0 0 0 0 0 2.6658 7.9966 -0.3711 C 0 0 0 0 0 0 1.6781 7.5082 -1.1813 O 0 0 0 0 0 0 4.2585 11.2751 0.2400 O 0 0 0 0 0 0 1.1619 -3.2279 -6.1933 H 0 0 0 0 0 0 2.0121 -1.7074 -5.8885 H 0 0 0 0 0 0 2.5425 -3.1872 -5.0892 H 0 0 0 0 0 0 1.3418 -4.0625 -3.1093 H 0 0 0 0 0 0 -0.2052 -3.6008 -1.2455 H 0 0 0 0 0 0 -0.1165 -0.5841 -5.1973 H 0 0 0 0 0 0 -1.7133 0.9400 -2.5225 H 0 0 0 0 0 0 -1.7752 0.8076 -4.2771 H 0 0 0 0 0 0 -2.9747 -0.0347 -3.2987 H 0 0 0 0 0 0 -2.6343 -0.9322 -1.3412 H 0 0 0 0 0 0 1.2654 -2.2851 1.0722 H 0 0 0 0 0 0 3.4250 -1.0316 0.9583 H 0 0 0 0 0 0 3.4383 1.3618 0.3223 H 0 0 0 0 0 0 -0.8756 1.2741 -0.0440 H 0 0 0 0 0 0 2.7623 3.3510 1.0043 H 0 0 0 0 0 0 3.7624 5.2103 1.4686 H 0 0 0 0 0 0 4.9494 7.1775 2.0509 H 0 0 0 0 0 0 5.4487 9.5844 1.8565 H 0 0 0 0 0 0 2.4080 9.9761 -1.1723 H 0 0 0 0 0 0 1.5331 6.5761 -1.0466 H 0 0 0 0 0 0 3.7292 11.7396 -0.3908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04529342 > -1.19131 > 0.000142213 > 1 > ZINC04529342-2067 $$$$ ZINC04529345 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.4727 9.8389 -5.2842 C 0 0 0 0 0 0 -8.7443 10.5145 -4.1409 C 0 0 0 0 0 0 -9.4557 10.9476 -3.0049 C 0 0 0 0 0 0 -8.7765 11.5779 -1.9463 C 0 0 0 0 0 0 -7.3820 11.7810 -2.0127 C 0 0 0 0 0 0 -6.6655 11.3525 -3.1554 C 0 0 0 0 0 0 -7.3522 10.7206 -4.2135 C 0 0 0 0 0 0 -5.1608 11.5408 -3.2520 C 0 0 0 0 0 0 -6.7353 12.3742 -0.9958 N 0 0 0 0 0 0 -6.8344 11.9733 0.6729 S 0 0 0 0 0 0 -8.1406 12.4616 1.1392 O 0 0 0 0 0 0 -5.5745 12.4617 1.2506 O 0 0 0 0 0 0 -6.8180 10.1835 0.6498 C 0 0 0 0 0 0 -7.9876 9.4593 0.9484 C 0 0 0 0 0 0 -7.9697 8.0521 0.8781 C 0 0 0 0 0 0 -6.7865 7.3786 0.5085 C 0 0 0 0 0 0 -5.6071 8.1074 0.2181 C 0 0 0 0 0 0 -5.6339 9.5170 0.2867 C 0 0 0 0 0 0 -4.3489 7.4178 -0.2185 C 0 0 0 0 0 0 -3.5906 7.9464 -1.0305 O 0 0 0 0 0 0 -4.0940 6.2468 0.3838 N 0 0 0 0 0 0 -3.0051 5.4874 0.1173 N 0 0 0 0 0 0 -2.8543 4.3974 0.7817 C 0 0 0 0 0 0 -1.7072 3.4884 0.5781 C 0 0 0 0 0 0 -1.6582 2.3134 1.3646 C 0 0 0 0 0 0 -0.5983 1.3935 1.2306 C 0 0 0 0 0 0 0.4320 1.6368 0.3042 C 0 0 0 0 0 0 0.3924 2.8008 -0.4806 C 0 0 0 0 0 0 -0.6588 3.7253 -0.3557 C 0 0 0 0 0 0 -0.5996 4.8278 -1.1682 O 0 0 0 0 0 0 1.3656 3.0770 -1.3874 O 0 0 0 0 0 0 -9.7546 10.5752 -6.0372 H 0 0 0 0 0 0 -8.8399 9.0876 -5.7576 H 0 0 0 0 0 0 -10.3778 9.3426 -4.9331 H 0 0 0 0 0 0 -10.5244 10.8044 -2.9403 H 0 0 0 0 0 0 -9.3373 11.9142 -1.0859 H 0 0 0 0 0 0 -6.8085 10.3885 -5.0862 H 0 0 0 0 0 0 -4.6588 11.0185 -2.4367 H 0 0 0 0 0 0 -4.7693 11.1452 -4.1894 H 0 0 0 0 0 0 -4.9032 12.5989 -3.2022 H 0 0 0 0 0 0 -5.8225 12.7268 -1.2270 H 0 0 0 0 0 0 -8.8913 9.9891 1.2139 H 0 0 0 0 0 0 -8.8695 7.4927 1.0918 H 0 0 0 0 0 0 -6.8027 6.3009 0.4281 H 0 0 0 0 0 0 -4.7528 10.0966 0.0483 H 0 0 0 0 0 0 -4.7302 5.9045 1.0866 H 0 0 0 0 0 0 -3.5934 4.1131 1.5327 H 0 0 0 0 0 0 -2.4377 2.1040 2.0832 H 0 0 0 0 0 0 -0.5734 0.5001 1.8379 H 0 0 0 0 0 0 1.2487 0.9380 0.1940 H 0 0 0 0 0 0 -1.3411 5.4072 -1.0171 H 0 0 0 0 0 0 1.1124 3.9073 -1.7782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04529345 > -15.7706 > 9.14396e-05 > 1 > ZINC04529345-2068 $$$$ ZINC04529347 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.6594 -2.6425 -5.4292 C 0 0 0 0 0 0 0.7161 -2.3570 -4.2792 C 0 0 0 0 0 0 0.6876 -3.2089 -3.1578 C 0 0 0 0 0 0 -0.1920 -2.9422 -2.0926 C 0 0 0 0 0 0 -1.0502 -1.8235 -2.1380 C 0 0 0 0 0 0 -1.0281 -0.9692 -3.2660 C 0 0 0 0 0 0 -0.1435 -1.2415 -4.3306 C 0 0 0 0 0 0 -1.9267 0.2541 -3.3395 C 0 0 0 0 0 0 -1.8812 -1.5664 -1.1145 N 0 0 0 0 0 0 -1.4755 -1.4769 0.5536 S 0 0 0 0 0 0 -1.2513 -2.8599 1.0001 O 0 0 0 0 0 0 -2.5203 -0.6318 1.1481 O 0 0 0 0 0 0 0.0717 -0.5769 0.5341 C 0 0 0 0 0 0 1.2807 -1.2376 0.8226 C 0 0 0 0 0 0 2.4946 -0.5252 0.7536 C 0 0 0 0 0 0 2.4932 0.8392 0.3948 C 0 0 0 0 0 0 1.2752 1.5058 0.1144 C 0 0 0 0 0 0 0.0637 0.7848 0.1825 C 0 0 0 0 0 0 1.2503 2.9434 -0.3125 C 0 0 0 0 0 0 0.4126 3.3448 -1.1191 O 0 0 0 0 0 0 2.1442 3.7395 0.2926 N 0 0 0 0 0 0 2.2688 5.0632 0.0357 N 0 0 0 0 0 0 3.1449 5.7239 0.7058 C 0 0 0 0 0 0 3.3810 7.1723 0.5208 C 0 0 0 0 0 0 4.3788 7.7700 1.3249 C 0 0 0 0 0 0 4.6722 9.1430 1.2161 C 0 0 0 0 0 0 3.9677 9.9399 0.2968 C 0 0 0 0 0 0 2.9718 9.3615 -0.5105 C 0 0 0 0 0 0 2.6724 7.9889 -0.4072 C 0 0 0 0 0 0 1.6922 7.4989 -1.2234 O 0 0 0 0 0 0 1.1525 -3.2328 -6.1930 H 0 0 0 0 0 0 2.0069 -1.7151 -5.8854 H 0 0 0 0 0 0 2.5340 -3.1981 -5.0898 H 0 0 0 0 0 0 1.3346 -4.0725 -3.1092 H 0 0 0 0 0 0 -0.2098 -3.6103 -1.2434 H 0 0 0 0 0 0 -0.1204 -0.5895 -5.1920 H 0 0 0 0 0 0 -1.7106 0.9352 -2.5155 H 0 0 0 0 0 0 -1.7775 0.8025 -4.2698 H 0 0 0 0 0 0 -2.9759 -0.0373 -3.2880 H 0 0 0 0 0 0 -2.6346 -0.9379 -1.3340 H 0 0 0 0 0 0 1.2684 -2.2873 1.0791 H 0 0 0 0 0 0 3.4268 -1.0321 0.9595 H 0 0 0 0 0 0 3.4373 1.3590 0.3144 H 0 0 0 0 0 0 -0.8766 1.2659 -0.0484 H 0 0 0 0 0 0 2.7578 3.3504 0.9909 H 0 0 0 0 0 0 3.7535 5.2103 1.4520 H 0 0 0 0 0 0 4.9330 7.1776 2.0384 H 0 0 0 0 0 0 5.4375 9.5855 1.8379 H 0 0 0 0 0 0 4.1880 10.9941 0.2088 H 0 0 0 0 0 0 2.4300 9.9744 -1.2166 H 0 0 0 0 0 0 1.5448 6.5687 -1.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 M END > ZINC04529347 > -0.878226 > 9.61726e-05 > 1 > ZINC04529347-2069 $$$$ ZINC04529382 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 11.5814 3.3308 -2.3907 C 0 0 0 0 0 0 10.1146 3.2577 -2.0181 C 0 0 0 0 0 0 9.5336 4.2752 -1.2342 C 0 0 0 0 0 0 8.1702 4.2143 -0.8868 C 0 0 0 0 0 0 7.3761 3.1291 -1.3267 C 0 0 0 0 0 0 7.9597 2.1134 -2.1112 C 0 0 0 0 0 0 9.3239 2.1764 -2.4578 C 0 0 0 0 0 0 7.1874 1.0649 -2.5313 O 0 0 0 0 0 0 5.9990 2.9602 -1.0417 N 0 0 0 0 0 0 5.1568 3.7058 -0.3126 C 0 0 0 0 0 0 5.4282 4.7959 0.1876 O 0 0 0 0 0 0 3.7606 3.1558 -0.2180 C 0 0 0 0 0 0 2.6625 4.0386 -0.1313 C 0 0 0 0 0 0 1.3483 3.5417 -0.0316 C 0 0 0 0 0 0 1.1102 2.1518 -0.0130 C 0 0 0 0 0 0 2.2084 1.2656 -0.0709 C 0 0 0 0 0 0 3.5225 1.7623 -0.1699 C 0 0 0 0 0 0 -0.1579 1.7107 0.0699 N 0 0 0 0 0 0 -0.8136 0.1668 -0.3150 S 0 0 0 0 0 0 -0.2455 -0.7792 0.6563 O 0 0 0 0 0 0 -2.2622 0.3793 -0.4281 O 0 0 0 0 0 0 -0.1656 -0.2050 -1.9583 C 0 0 0 0 0 0 0.5953 -1.2936 -2.1693 C 0 0 0 0 0 0 1.1965 -1.7008 -3.4494 C 0 0 0 0 0 0 1.0536 -0.9359 -4.6306 C 0 0 0 0 0 0 1.6462 -1.3629 -5.8352 C 0 0 0 0 0 0 2.3869 -2.5589 -5.8729 C 0 0 0 0 0 0 2.5338 -3.3274 -4.7033 C 0 0 0 0 0 0 1.9412 -2.8990 -3.4995 C 0 0 0 0 0 0 12.1507 3.8650 -1.6293 H 0 0 0 0 0 0 12.0100 2.3331 -2.4901 H 0 0 0 0 0 0 11.7033 3.8541 -3.3394 H 0 0 0 0 0 0 10.1291 5.1103 -0.8937 H 0 0 0 0 0 0 7.7603 5.0107 -0.2849 H 0 0 0 0 0 0 9.7714 1.3997 -3.0600 H 0 0 0 0 0 0 7.6656 0.4465 -3.0627 H 0 0 0 0 0 0 5.6167 2.1215 -1.4529 H 0 0 0 0 0 0 2.8316 5.1066 -0.1428 H 0 0 0 0 0 0 0.5286 4.2432 0.0261 H 0 0 0 0 0 0 2.0625 0.1962 -0.0260 H 0 0 0 0 0 0 4.3432 1.0597 -0.1947 H 0 0 0 0 0 0 -0.8670 2.3973 0.2658 H 0 0 0 0 0 0 -0.4414 0.5098 -2.7159 H 0 0 0 0 0 0 0.7950 -1.9370 -1.3238 H 0 0 0 0 0 0 0.4917 -0.0147 -4.6332 H 0 0 0 0 0 0 1.5307 -0.7717 -6.7321 H 0 0 0 0 0 0 2.8396 -2.8871 -6.7976 H 0 0 0 0 0 0 3.0997 -4.2474 -4.7287 H 0 0 0 0 0 0 2.0615 -3.5012 -2.6103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04529382 > -35.4617 > 0.000151066 > 1 > ZINC04529382-2070 $$$$ ZINC04622819 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.7168 6.2007 2.5147 C 0 0 0 0 0 0 4.1650 5.2868 1.5835 O 0 0 0 0 0 0 2.9804 4.7078 1.8546 C 0 0 0 0 0 0 2.3379 4.9362 2.8804 O 0 0 0 0 0 0 2.5307 3.7689 0.7857 C 0 0 0 0 0 0 3.2780 3.5741 -0.4012 C 0 0 0 0 0 0 2.8252 2.6867 -1.4067 C 0 0 0 0 0 0 1.6144 1.9889 -1.2082 C 0 0 0 0 0 0 0.8639 2.1569 -0.0277 C 0 0 0 0 0 0 1.3232 3.0573 0.9611 C 0 0 0 0 0 0 -0.3488 1.4254 0.0767 N 0 0 0 0 0 0 -1.0701 1.1016 1.1638 C 0 0 0 0 0 0 -0.7678 1.4048 2.3152 O 0 0 0 0 0 0 -2.3416 0.2889 0.9204 C 0 0 0 0 0 0 -2.5620 -0.3033 -0.7942 S 0 0 0 0 0 0 -4.0925 -1.1515 -0.5791 C 0 0 0 0 0 0 -4.7877 -1.2175 0.5500 N 0 0 0 0 0 0 -5.9303 -1.9830 0.2730 C 0 0 0 0 0 0 -5.8834 -2.3638 -1.0535 C 0 0 0 0 0 0 -4.7162 -1.8249 -1.5559 N 0 0 0 0 0 0 -4.1750 -1.9043 -2.8479 N 0 0 0 0 0 0 -6.9393 -2.2643 1.3065 C 0 0 0 0 0 0 -8.0844 -3.0288 0.9950 C 0 0 0 0 0 0 -9.0554 -3.3029 1.9798 C 0 0 0 0 0 0 -8.8880 -2.8125 3.2892 C 0 0 0 0 0 0 -7.7493 -2.0488 3.6107 C 0 0 0 0 0 0 -6.7814 -1.7775 2.6227 C 0 0 0 0 0 0 3.5872 2.4667 -2.6695 C 0 0 0 0 0 0 3.2125 1.7088 -3.5660 O 0 0 0 0 0 0 4.7255 3.1807 -2.7318 O 0 0 0 0 0 0 5.5519 3.0680 -3.8768 C 0 0 0 0 0 0 5.6719 6.5753 2.1472 H 0 0 0 0 0 0 4.0511 7.0516 2.6649 H 0 0 0 0 0 0 4.8871 5.7180 3.4780 H 0 0 0 0 0 0 4.2032 4.1140 -0.5438 H 0 0 0 0 0 0 1.2642 1.3093 -1.9728 H 0 0 0 0 0 0 0.7527 3.2203 1.8645 H 0 0 0 0 0 0 -0.7114 1.0263 -0.7774 H 0 0 0 0 0 0 -2.3345 -0.5687 1.5942 H 0 0 0 0 0 0 -3.1973 0.9045 1.1992 H 0 0 0 0 0 0 -6.5544 -2.9506 -1.6642 H 0 0 0 0 0 0 -3.8802 -0.9680 -3.0869 H 0 0 0 0 0 0 -3.3350 -2.4592 -2.7696 H 0 0 0 0 0 0 -8.2191 -3.4074 -0.0060 H 0 0 0 0 0 0 -9.9275 -3.8892 1.7289 H 0 0 0 0 0 0 -9.6313 -3.0214 4.0463 H 0 0 0 0 0 0 -7.6146 -1.6696 4.6134 H 0 0 0 0 0 0 -5.9093 -1.1917 2.8726 H 0 0 0 0 0 0 6.4279 3.7070 -3.7675 H 0 0 0 0 0 0 5.8933 2.0406 -4.0099 H 0 0 0 0 0 0 5.0150 3.3754 -4.7752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04622819 > -16 > 8.65114e-05 > 1 > ZINC04622819-2071 $$$$ ZINC04622927 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1525 6.5481 10.5632 C 0 0 0 0 0 0 -0.2681 7.6345 9.7707 C 0 0 0 0 0 0 -1.6310 7.7875 9.4501 C 0 0 0 0 0 0 -2.5731 6.8481 9.9188 C 0 0 0 0 0 0 -2.1538 5.7652 10.7190 C 0 0 0 0 0 0 -0.7902 5.6149 11.0380 C 0 0 0 0 0 0 -3.9383 7.0035 9.6104 N 0 0 0 0 0 0 -4.9634 7.5816 10.3379 C 0 0 0 0 0 0 -5.0474 8.2090 11.5943 C 0 0 0 0 0 0 -6.2957 8.6963 12.0311 C 0 0 0 0 0 0 -7.4370 8.5518 11.2131 C 0 0 0 0 0 0 -7.3403 7.9201 9.9538 C 0 0 0 0 0 0 -6.1012 7.4245 9.4959 C 0 0 0 0 0 0 -5.7755 6.7787 8.3152 N 0 0 0 0 0 0 -4.4674 6.5529 8.4480 C 0 0 0 0 0 0 -3.5003 5.7297 7.2183 S 0 0 0 0 0 0 -4.7947 5.4446 5.9607 C 0 0 0 0 0 0 -4.3114 4.7270 4.7009 C 0 0 0 0 0 0 -5.0685 4.6368 3.7378 O 0 0 0 0 0 0 -3.0580 4.2410 4.7296 N 0 0 0 0 0 0 -2.3315 3.5396 3.7311 C 0 0 0 0 0 0 -2.9456 2.8543 2.6526 C 0 0 0 0 0 0 -2.1590 2.1640 1.7085 C 0 0 0 0 0 0 -0.7584 2.1509 1.8444 C 0 0 0 0 0 0 -0.1378 2.8189 2.9153 C 0 0 0 0 0 0 -0.9251 3.5070 3.8599 C 0 0 0 0 0 0 0.2595 1.2926 0.6473 S 0 0 0 0 0 0 -0.6099 0.6749 -0.3622 O 0 0 0 0 0 0 1.2917 0.5179 1.3475 O 0 0 0 0 0 0 1.0587 2.5683 -0.1391 N 0 0 0 0 0 0 1.1986 6.4320 10.8092 H 0 0 0 0 0 0 0.4547 8.3518 9.4097 H 0 0 0 0 0 0 -1.9496 8.6235 8.8441 H 0 0 0 0 0 0 -2.8739 5.0486 11.0873 H 0 0 0 0 0 0 -0.4676 4.7837 11.6484 H 0 0 0 0 0 0 -4.1654 8.3131 12.2087 H 0 0 0 0 0 0 -6.3810 9.1823 12.9944 H 0 0 0 0 0 0 -8.3925 8.9278 11.5534 H 0 0 0 0 0 0 -8.2127 7.8092 9.3281 H 0 0 0 0 0 0 -5.2242 6.4028 5.6660 H 0 0 0 0 0 0 -5.6002 4.8552 6.3998 H 0 0 0 0 0 0 -2.5590 4.4705 5.5779 H 0 0 0 0 0 0 -4.0189 2.8369 2.5331 H 0 0 0 0 0 0 -2.6260 1.6424 0.8858 H 0 0 0 0 0 0 0.9390 2.7934 3.0016 H 0 0 0 0 0 0 -0.4366 4.0144 4.6794 H 0 0 0 0 0 0 0.3968 3.0318 -0.7573 H 0 0 0 0 0 0 1.8293 2.1738 -0.6735 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04622927 > -23.279 > 0.000131119 > 1 > ZINC04622927-2072 $$$$ ZINC04627811 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -12.4394 4.9642 9.5874 C 0 0 0 0 0 0 -13.0968 5.9067 8.7675 C 0 0 0 0 0 0 -12.5173 6.3225 7.5489 C 0 0 0 0 0 0 -11.2737 5.8035 7.1360 C 0 0 0 0 0 0 -10.6284 4.8511 7.9808 C 0 0 0 0 0 0 -11.1959 4.4286 9.1953 C 0 0 0 0 0 0 -9.4637 4.5443 7.3012 N 0 0 0 0 0 0 -8.7224 3.9128 7.5564 H 0 0 0 0 0 0 -9.4593 5.2857 6.1822 C 0 0 0 0 0 0 -10.5252 6.0550 5.9974 N 0 0 0 0 0 0 -8.3488 5.1415 5.2027 C 0 0 0 0 0 0 -8.1922 3.7484 4.8187 N 0 0 0 0 0 0 -7.3289 3.2454 3.9217 C 0 0 0 0 0 0 -7.4854 1.9122 3.4964 C 0 0 0 0 0 0 -6.6065 1.3610 2.5437 C 0 0 0 0 0 0 -5.5540 2.1300 1.9986 C 0 0 0 0 0 0 -5.3964 3.4617 2.4397 C 0 0 0 0 0 0 -6.2749 4.0180 3.3896 C 0 0 0 0 0 0 -4.6377 1.5578 0.9991 C 0 0 0 0 0 0 -3.2430 1.7248 1.0258 C 0 0 0 0 0 0 -2.4263 1.1485 0.0282 C 0 0 0 0 0 0 -3.0564 0.4135 -1.0165 C 0 0 0 0 0 0 -4.4732 0.2772 -1.0062 C 0 0 0 0 0 0 -5.1747 -0.3874 -1.9478 N 0 0 0 0 0 0 -2.2750 -0.1763 -2.0992 C 0 0 0 0 0 0 -1.6687 -0.6495 -2.9599 N 0 0 0 0 0 0 -0.9797 1.3681 0.1250 C 0 0 0 0 0 0 0.1286 0.6067 -0.1433 C 0 0 0 0 0 0 1.2604 1.4071 0.1760 C 0 0 0 0 0 0 0.7672 2.5980 0.6243 C 0 0 0 0 0 0 -0.5937 2.5867 0.6043 O 0 0 0 0 0 0 -12.8935 4.6551 10.5199 H 0 0 0 0 0 0 -14.0504 6.3143 9.0752 H 0 0 0 0 0 0 -13.0162 7.0431 6.9202 H 0 0 0 0 0 0 -10.6924 3.7092 9.8226 H 0 0 0 0 0 0 -7.4303 5.5232 5.6505 H 0 0 0 0 0 0 -8.5667 5.7508 4.3236 H 0 0 0 0 0 0 -9.0118 3.2019 5.0509 H 0 0 0 0 0 0 -8.2815 1.3009 3.8977 H 0 0 0 0 0 0 -6.7426 0.3323 2.2453 H 0 0 0 0 0 0 -4.6047 4.0792 2.0412 H 0 0 0 0 0 0 -6.1289 5.0432 3.6976 H 0 0 0 0 0 0 -2.7876 2.2924 1.8285 H 0 0 0 0 0 0 -6.1828 -0.4521 -1.9487 H 0 0 0 0 0 0 -4.7221 -0.8270 -2.7419 H 0 0 0 0 0 0 0.1419 -0.4059 -0.5220 H 0 0 0 0 0 0 2.3066 1.1452 0.0911 H 0 0 0 0 0 0 1.2240 3.5124 0.9799 H 0 0 0 0 0 0 -5.1858 0.8445 -0.0071 N 0 3 0 0 0 0 -6.2058 0.7724 0.0135 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 2 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 3 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04627811 > -3.65701 > 6.72238e-05 > 1 > ZINC04627811-2073 $$$$ ZINC04627912 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.7511 5.0183 0.7581 C 0 0 0 0 0 0 2.8154 5.0497 -0.1636 C 0 0 0 0 0 0 3.7659 4.0101 -0.1785 C 0 0 0 0 0 0 3.6538 2.9306 0.7243 C 0 0 0 0 0 0 2.5901 2.9083 1.6512 C 0 0 0 0 0 0 1.6393 3.9480 1.6664 C 0 0 0 0 0 0 4.6843 1.8156 0.7298 C 0 0 0 0 0 0 5.3280 1.6690 -0.5317 O 0 0 0 0 0 0 6.2923 0.6928 -0.6599 C 0 0 0 0 0 0 6.9171 0.5465 -1.9102 C 0 0 0 0 0 0 7.9054 -0.4382 -2.0786 C 0 0 0 0 0 0 8.2498 -1.2593 -0.9900 C 0 0 0 0 0 0 7.6532 -1.1261 0.2158 N 0 0 0 0 0 0 6.7057 -0.1795 0.3737 C 0 0 0 0 0 0 9.2890 -2.2929 -1.1754 C 0 0 0 0 0 0 9.7654 -3.1943 -0.2819 C 0 0 0 0 0 0 10.8157 -4.1171 -0.7119 C 0 0 0 0 0 0 11.3305 -4.1434 -1.8254 O 0 0 0 0 0 0 11.2098 -4.9847 0.2331 N 0 0 0 0 0 0 11.9301 -5.6332 -0.0364 H 0 0 0 0 0 0 10.6956 -5.0832 1.5367 C 0 0 0 0 0 0 11.1988 -6.0620 2.3290 C 0 0 0 0 0 0 10.8133 -6.4796 3.6882 C 0 0 0 0 0 0 11.8106 -6.6017 4.6767 C 0 0 0 0 0 0 11.4781 -7.0189 5.9808 C 0 0 0 0 0 0 10.1413 -7.3319 6.3195 C 0 0 0 0 0 0 9.1467 -7.2237 5.3208 C 0 0 0 0 0 0 9.4805 -6.8077 4.0170 C 0 0 0 0 0 0 9.7921 -7.7668 7.6878 N 0 3 0 0 0 0 8.6208 -8.0431 7.9278 O 0 0 0 0 0 0 10.6912 -7.8376 8.5201 O 0 5 0 0 0 0 9.6827 -4.1111 1.9888 C 0 0 0 0 0 0 9.2095 -4.0161 3.1154 O 0 0 0 0 0 0 9.2880 -3.2549 1.0347 N 0 0 0 0 0 0 8.5848 -2.5636 1.2733 H 0 0 0 0 0 0 1.0222 5.8159 0.7694 H 0 0 0 0 0 0 2.9043 5.8715 -0.8594 H 0 0 0 0 0 0 4.5821 4.0413 -0.8860 H 0 0 0 0 0 0 2.4997 2.0922 2.3533 H 0 0 0 0 0 0 0.8246 3.9249 2.3758 H 0 0 0 0 0 0 5.4186 2.0447 1.5037 H 0 0 0 0 0 0 4.1859 0.8831 1.0005 H 0 0 0 0 0 0 6.6386 1.1867 -2.7343 H 0 0 0 0 0 0 8.3883 -0.5544 -3.0378 H 0 0 0 0 0 0 6.2769 -0.1341 1.3632 H 0 0 0 0 0 0 9.7125 -2.3071 -2.1709 H 0 0 0 0 0 0 11.9517 -6.7055 1.8978 H 0 0 0 0 0 0 12.8383 -6.3648 4.4413 H 0 0 0 0 0 0 12.2559 -7.0965 6.7269 H 0 0 0 0 0 0 8.1178 -7.4566 5.5543 H 0 0 0 0 0 0 8.7025 -6.7281 3.2714 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC04627912 > -10.5074 > 5.87725e-05 > 1 > ZINC04627912-2074 $$$$ ZINC04628221 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.7603 4.9603 0.8780 C 0 0 0 0 0 0 2.8152 5.0005 -0.0542 C 0 0 0 0 0 0 3.7679 3.9632 -0.0855 C 0 0 0 0 0 0 3.6674 2.8775 0.8110 C 0 0 0 0 0 0 2.6132 2.8464 1.7485 C 0 0 0 0 0 0 1.6602 3.8837 1.7802 C 0 0 0 0 0 0 4.7006 1.7649 0.7987 C 0 0 0 0 0 0 5.3322 1.6287 -0.4700 O 0 0 0 0 0 0 6.2983 0.6564 -0.6140 C 0 0 0 0 0 0 6.9135 0.5222 -1.8704 C 0 0 0 0 0 0 7.9033 -0.4581 -2.0548 C 0 0 0 0 0 0 8.2589 -1.2870 -0.9758 C 0 0 0 0 0 0 7.6714 -1.1656 0.2356 N 0 0 0 0 0 0 6.7226 -0.2232 0.4090 C 0 0 0 0 0 0 9.3002 -2.3153 -1.1780 C 0 0 0 0 0 0 9.7878 -3.2218 -0.2957 C 0 0 0 0 0 0 10.8375 -4.1372 -0.7419 C 0 0 0 0 0 0 11.3415 -4.1536 -1.8606 O 0 0 0 0 0 0 11.2439 -5.0095 0.1932 N 0 0 0 0 0 0 11.9648 -5.6529 -0.0864 H 0 0 0 0 0 0 10.7427 -5.1200 1.5011 C 0 0 0 0 0 0 11.2620 -6.1022 2.2790 C 0 0 0 0 0 0 10.9040 -6.5440 3.6388 C 0 0 0 0 0 0 11.9312 -6.7216 4.5893 C 0 0 0 0 0 0 11.6326 -7.1688 5.8908 C 0 0 0 0 0 0 10.3024 -7.4483 6.2522 C 0 0 0 0 0 0 9.2705 -7.2860 5.3079 C 0 0 0 0 0 0 9.5729 -6.8425 4.0059 C 0 0 0 0 0 0 10.0239 -7.8775 7.5154 O 0 0 0 0 0 0 9.7289 -4.1561 1.9690 C 0 0 0 0 0 0 9.2622 -4.0703 3.0986 O 0 0 0 0 0 0 9.3224 -3.2945 1.0245 N 0 0 0 0 0 0 8.6190 -2.6080 1.2752 H 0 0 0 0 0 0 1.0298 5.7561 0.9020 H 0 0 0 0 0 0 2.8952 5.8270 -0.7453 H 0 0 0 0 0 0 4.5769 4.0012 -0.8009 H 0 0 0 0 0 0 2.5318 2.0254 2.4459 H 0 0 0 0 0 0 0.8528 3.8539 2.4975 H 0 0 0 0 0 0 5.4419 1.9902 1.5670 H 0 0 0 0 0 0 4.2069 0.8294 1.0677 H 0 0 0 0 0 0 6.6265 1.1684 -2.6870 H 0 0 0 0 0 0 8.3791 -0.5648 -3.0186 H 0 0 0 0 0 0 6.3016 -0.1873 1.4023 H 0 0 0 0 0 0 9.7151 -2.3204 -2.1772 H 0 0 0 0 0 0 12.0140 -6.7346 1.8303 H 0 0 0 0 0 0 12.9569 -6.5084 4.3269 H 0 0 0 0 0 0 12.4248 -7.2950 6.6142 H 0 0 0 0 0 0 8.2438 -7.4962 5.5674 H 0 0 0 0 0 0 8.7731 -6.7222 3.2902 H 0 0 0 0 0 0 9.1006 -7.9873 7.6798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M END > ZINC04628221 > -24.6522 > 5.40405e-05 > 1 > ZINC04628221-2075 $$$$ ZINC04628531 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.2951 8.3868 1.6036 C 0 0 0 0 0 0 -1.3224 7.8058 0.1805 C 0 0 2 0 0 0 -0.4797 8.2225 -0.3762 H 0 0 0 0 0 0 -2.6041 8.1953 -0.5409 C 0 0 0 0 0 0 -3.8382 7.6062 -0.1840 C 0 0 0 0 0 0 -5.0203 7.9698 -0.8581 C 0 0 0 0 0 0 -4.9765 8.9251 -1.8914 C 0 0 0 0 0 0 -3.7509 9.5192 -2.2479 C 0 0 0 0 0 0 -2.5685 9.1566 -1.5736 C 0 0 0 0 0 0 -1.1767 6.3568 0.2077 N 0 0 0 0 0 0 -0.0208 5.6958 0.3374 C 0 0 0 0 0 0 1.0671 6.2527 0.4658 O 0 0 0 0 0 0 -0.1202 4.2006 0.2388 C 0 0 0 0 0 0 0.9333 3.4657 -0.3455 C 0 0 0 0 0 0 0.8644 2.0617 -0.4346 C 0 0 0 0 0 0 -0.2514 1.3698 0.0790 C 0 0 0 0 0 0 -1.3051 2.1010 0.6690 C 0 0 0 0 0 0 -1.2378 3.5053 0.7550 C 0 0 0 0 0 0 -0.2860 0.0290 -0.0110 N 0 0 0 0 0 0 -1.0156 -1.1165 1.0490 S 0 0 0 0 0 0 -2.4674 -0.9175 0.9324 O 0 0 0 0 0 0 -0.3806 -2.3959 0.7057 O 0 0 0 0 0 0 -0.4553 -0.6002 2.6675 C 0 0 0 0 0 0 -1.3472 0.0786 3.5412 C 0 0 0 0 0 0 -0.9138 0.5117 4.8181 C 0 0 0 0 0 0 0.4201 0.2353 5.1603 C 0 0 0 0 0 0 1.2811 -0.4269 4.3079 C 0 0 0 0 0 0 0.8834 -0.8689 3.0372 C 0 0 0 0 0 0 2.5037 -0.5214 4.9783 N 0 0 0 0 0 0 3.3349 -0.9587 4.6139 H 0 0 0 0 0 0 2.4044 0.0537 6.1872 C 0 0 0 0 0 0 3.2941 0.1380 7.0216 O 0 0 0 0 0 0 1.1514 0.5181 6.3154 N 0 0 0 0 0 0 0.7939 0.9971 7.1260 H 0 0 0 0 0 0 -2.1114 8.0002 2.2138 H 0 0 0 0 0 0 -0.3582 8.1512 2.1096 H 0 0 0 0 0 0 -1.3863 9.4731 1.5791 H 0 0 0 0 0 0 -3.8865 6.8816 0.6155 H 0 0 0 0 0 0 -5.9624 7.5189 -0.5810 H 0 0 0 0 0 0 -5.8832 9.2047 -2.4085 H 0 0 0 0 0 0 -3.7175 10.2542 -3.0393 H 0 0 0 0 0 0 -1.6338 9.6194 -1.8562 H 0 0 0 0 0 0 -1.9984 5.8120 0.0050 H 0 0 0 0 0 0 1.8001 3.9855 -0.7303 H 0 0 0 0 0 0 1.6843 1.5262 -0.8912 H 0 0 0 0 0 0 -2.1800 1.5969 1.0524 H 0 0 0 0 0 0 -2.0496 4.0392 1.2267 H 0 0 0 0 0 0 0.3793 -0.3962 -0.6356 H 0 0 0 0 0 0 -2.3632 0.2622 3.2223 H 0 0 0 0 0 0 -1.5796 1.0288 5.4937 H 0 0 0 0 0 0 1.5520 -1.3876 2.3661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 M END > ZINC04628531 > 2_R_10_4_1_3 > -29.2663 > 8.24154e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC04628531-2076 $$$$ ZINC04633207 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.5454 8.7124 2.9516 C 0 0 0 0 0 0 -6.4250 8.6122 1.8573 C 0 0 0 0 0 0 -7.0127 7.3716 1.5387 C 0 0 0 0 0 0 -6.7278 6.2165 2.3007 C 0 0 0 0 0 0 -5.8535 6.3365 3.4039 C 0 0 0 0 0 0 -5.2605 7.5731 3.7274 C 0 0 0 0 0 0 -7.3510 4.9205 1.9643 C 0 0 0 0 0 0 -6.6430 3.7080 1.7375 C 0 0 0 0 0 0 -7.4502 2.5801 1.5033 C 0 0 0 0 0 0 -8.7823 2.6240 1.4844 N 0 0 0 0 0 0 -9.3131 3.8141 1.6904 C 0 0 0 0 0 0 -8.6974 4.9528 1.9217 N 0 0 0 0 0 0 -10.6672 3.8760 1.6573 N 0 0 0 0 0 0 -6.8940 1.3933 1.2395 N 0 0 0 0 0 0 -5.2969 3.5617 1.7202 N 0 0 0 0 0 0 -4.3238 4.4538 1.1136 C 0 0 0 0 0 0 -3.0503 3.7203 0.7543 C 0 0 0 0 0 0 -2.6176 3.6576 -0.5845 C 0 0 0 0 0 0 -1.4363 2.9654 -0.9144 C 0 0 0 0 0 0 -0.6773 2.3208 0.0860 C 0 0 0 0 0 0 -1.1120 2.3941 1.4317 C 0 0 0 0 0 0 -2.2928 3.0875 1.7600 C 0 0 0 0 0 0 0.5082 1.6554 -0.3294 N 0 0 0 0 0 0 1.2715 0.7630 0.3240 C 0 0 0 0 0 0 1.0532 0.3421 1.4561 O 0 0 0 0 0 0 2.4904 0.2377 -0.4259 C 0 0 0 0 0 0 2.6447 0.9235 -2.2966 Br 0 0 0 0 0 0 -5.0943 9.6627 3.1989 H 0 0 0 0 0 0 -6.6534 9.4862 1.2645 H 0 0 0 0 0 0 -7.6962 7.2961 0.7051 H 0 0 0 0 0 0 -5.6319 5.4600 3.9962 H 0 0 0 0 0 0 -4.5889 7.6459 4.5707 H 0 0 0 0 0 0 -11.1551 3.0005 1.7436 H 0 0 0 0 0 0 -11.0835 4.6993 2.0586 H 0 0 0 0 0 0 -6.0120 1.4622 0.7592 H 0 0 0 0 0 0 -7.5370 0.7266 0.8454 H 0 0 0 0 0 0 -4.9803 2.6076 1.8391 H 0 0 0 0 0 0 -4.0609 5.2548 1.8046 H 0 0 0 0 0 0 -4.7483 4.9250 0.2254 H 0 0 0 0 0 0 -3.1911 4.1387 -1.3634 H 0 0 0 0 0 0 -1.1228 2.9303 -1.9476 H 0 0 0 0 0 0 -0.5546 1.9335 2.2332 H 0 0 0 0 0 0 -2.6167 3.1367 2.7898 H 0 0 0 0 0 0 0.8127 1.8451 -1.2735 H 0 0 0 0 0 0 3.3933 0.5171 0.1167 H 0 0 0 0 0 0 2.4464 -0.8506 -0.4637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04633207 > -133.331 > 0.000133299 > 1 > ZINC04633207-2077 $$$$ ZINC04633226 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.4626 2.9729 0.1047 C 0 0 0 0 0 0 2.9560 4.2847 -0.0999 C 0 0 0 0 0 0 1.5624 4.5177 -0.1970 C 0 0 0 0 0 0 0.7219 3.3981 -0.0821 C 0 0 0 0 0 0 1.2110 2.1318 0.1153 C 0 0 0 0 0 0 2.5865 1.8657 0.2165 C 0 0 0 0 0 0 0.0470 1.2149 0.1883 C 0 0 0 0 0 0 0.1098 -0.0018 0.3628 O 0 0 0 0 0 0 -1.0584 1.9853 0.0304 N 0 0 0 0 0 0 -0.7574 3.2974 -0.1364 C 0 0 0 0 0 0 -1.5284 4.2423 -0.3002 O 0 0 0 0 0 0 -2.4255 1.4569 0.0408 C 0 0 0 0 0 0 -3.0113 1.4169 1.4625 C 0 0 0 0 0 0 -4.4069 0.8283 1.4734 C 0 0 0 0 0 0 -4.7549 -0.2940 2.1293 C 0 0 0 0 0 0 -6.1090 -0.8866 2.1525 C 0 0 0 0 0 0 -6.3700 -2.1098 2.8198 C 0 0 0 0 0 0 -7.7106 -2.5386 2.7600 C 0 0 0 0 0 0 -8.6684 -1.8615 2.1193 N 0 0 0 0 0 0 -8.2879 -0.7457 1.5297 C 0 0 0 0 0 0 -7.0850 -0.2144 1.5065 N 0 0 0 0 0 0 -9.2524 -0.0556 0.8712 N 0 0 0 0 0 0 -8.1121 -3.6698 3.3460 N 0 0 0 0 0 0 -5.3262 -2.8797 3.5235 C 0 0 0 0 0 0 -4.3768 -3.6333 2.7981 C 0 0 0 0 0 0 -3.3759 -4.3623 3.4687 C 0 0 0 0 0 0 -3.3155 -4.3474 4.8742 C 0 0 0 0 0 0 -4.2577 -3.6026 5.6067 C 0 0 0 0 0 0 -5.2568 -2.8732 4.9341 C 0 0 0 0 0 0 -2.0911 -5.2403 5.6967 Cl 0 0 0 0 0 0 4.5299 2.8180 0.1760 H 0 0 0 0 0 0 3.6427 5.1153 -0.1823 H 0 0 0 0 0 0 1.1573 5.5081 -0.3523 H 0 0 0 0 0 0 2.9523 0.8603 0.3726 H 0 0 0 0 0 0 -3.0607 2.0635 -0.6080 H 0 0 0 0 0 0 -2.4309 0.4539 -0.3909 H 0 0 0 0 0 0 -2.3654 0.8333 2.1208 H 0 0 0 0 0 0 -3.0624 2.4236 1.8804 H 0 0 0 0 0 0 -5.1555 1.3649 0.9065 H 0 0 0 0 0 0 -3.9907 -0.8102 2.6901 H 0 0 0 0 0 0 -9.0414 0.8998 0.6385 H 0 0 0 0 0 0 -10.2040 -0.3035 1.0829 H 0 0 0 0 0 0 -9.0265 -4.0256 3.1182 H 0 0 0 0 0 0 -7.4217 -4.3278 3.6721 H 0 0 0 0 0 0 -4.4103 -3.6553 1.7179 H 0 0 0 0 0 0 -2.6526 -4.9339 2.9057 H 0 0 0 0 0 0 -4.2122 -3.5911 6.6858 H 0 0 0 0 0 0 -5.9744 -2.3050 5.5094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04633226 > -91.7078 > 7.60673e-05 > 1 > ZINC04633226-2078 $$$$ ZINC04633339 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -2.5729 4.2501 -6.2124 C 0 0 0 0 0 0 -3.4805 3.4966 -6.9812 C 0 0 0 0 0 0 -4.8512 3.4965 -6.6544 C 0 0 0 0 0 0 -5.3268 4.2451 -5.5559 C 0 0 0 0 0 0 -4.4084 5.0021 -4.7958 C 0 0 0 0 0 0 -3.0377 5.0039 -5.1185 C 0 0 0 0 0 0 -6.7476 4.2509 -5.2202 C 0 0 0 0 0 0 -7.4283 4.0466 -4.0457 C 0 0 0 0 0 0 -8.7894 4.2712 -4.4082 C 0 0 0 0 0 0 -8.9465 4.5665 -5.6903 N 0 0 0 0 0 0 -7.6909 4.5473 -6.1774 N 0 0 0 0 0 0 -7.4843 4.7627 -7.1438 H 0 0 0 0 0 0 -6.9191 3.6932 -2.7196 C 0 0 0 0 0 0 -5.7928 3.0941 -2.5768 N 0 0 0 0 0 0 -5.3279 2.9346 -1.3194 N 0 0 0 0 0 0 -4.1287 2.4043 -1.0416 C 0 0 0 0 0 0 -3.4694 1.7461 -1.8428 O 0 0 0 0 0 0 -3.5485 2.7087 0.3406 C 0 0 0 0 0 0 -2.2820 3.4251 0.2082 N 0 0 0 0 0 0 -1.0289 2.8703 0.4475 C 0 0 0 0 0 0 -0.5876 1.6106 0.8983 C 0 0 0 0 0 0 0.7949 1.3739 1.0366 C 0 0 0 0 0 0 1.7214 2.3900 0.7232 C 0 0 0 0 0 0 1.2715 3.6462 0.2645 C 0 0 0 0 0 0 -0.1082 3.8999 0.1176 C 0 0 0 0 0 0 -0.7610 5.0320 -0.3139 N 0 0 0 0 0 0 -2.0574 4.7000 -0.2382 C 0 0 0 0 0 0 -3.0933 5.6861 -0.6353 C 0 0 0 0 0 0 -2.9900 6.7888 -1.5407 C 0 0 0 0 0 0 -4.1422 7.3929 -1.6639 N 0 0 0 0 0 0 -5.0109 6.6704 -0.8332 O 0 0 0 0 0 0 -4.3328 5.6132 -0.2059 N 0 0 0 0 0 0 -1.8649 7.2279 -2.2504 N 0 0 0 0 0 0 -1.5203 4.2452 -6.4568 H 0 0 0 0 0 0 -3.1237 2.9110 -7.8160 H 0 0 0 0 0 0 -5.5377 2.9029 -7.2402 H 0 0 0 0 0 0 -4.7571 5.5813 -3.9532 H 0 0 0 0 0 0 -2.3444 5.5803 -4.5229 H 0 0 0 0 0 0 -9.6675 4.2192 -3.7806 H 0 0 0 0 0 0 -7.5282 3.9550 -1.8530 H 0 0 0 0 0 0 -5.8221 3.4475 -0.6049 H 0 0 0 0 0 0 -3.3838 1.7645 0.8582 H 0 0 0 0 0 0 -4.2355 3.2830 0.9613 H 0 0 0 0 0 0 -1.2952 0.8282 1.1242 H 0 0 0 0 0 0 1.1477 0.4091 1.3774 H 0 0 0 0 0 0 2.7815 2.2023 0.8280 H 0 0 0 0 0 0 1.9781 4.4227 0.0165 H 0 0 0 0 0 0 -0.9660 6.8640 -1.9543 H 0 0 0 0 0 0 -1.8728 8.1520 -2.6530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 32 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M END > ZINC04633339 > 41.7948 > 0.000155746 > 1 > ZINC04633339-2079 $$$$ ZINC04633621 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.4284 6.5415 -3.9293 C 0 0 0 0 0 0 6.1085 5.1405 -4.1458 N 0 0 0 0 0 0 6.1247 4.1287 -3.1901 C 0 0 0 0 0 0 6.4245 4.0913 -1.8175 C 0 0 0 0 0 0 6.3462 2.8640 -1.1310 C 0 0 0 0 0 0 5.9614 1.6825 -1.8066 C 0 0 0 0 0 0 5.6653 1.7357 -3.1881 C 0 0 0 0 0 0 5.7423 2.9534 -3.8969 C 0 0 0 0 0 0 5.4961 3.2305 -5.2291 N 0 0 0 0 0 0 5.7498 4.5367 -5.3059 C 0 0 0 0 0 0 5.6314 5.2843 -6.6020 C 0 0 0 0 0 0 4.1941 5.6531 -6.9404 C 0 0 0 0 0 0 3.2630 4.6402 -7.2561 C 0 0 0 0 0 0 1.9304 4.9688 -7.5748 C 0 0 0 0 0 0 1.5152 6.3191 -7.5817 C 0 0 0 0 0 0 2.4462 7.3351 -7.2665 C 0 0 0 0 0 0 3.7798 7.0028 -6.9490 C 0 0 0 0 0 0 0.1328 6.6600 -7.9127 C 0 0 0 0 0 0 -1.4883 7.8262 -7.3703 H 0 0 0 0 0 0 -0.4701 6.0914 -8.9569 N 0 0 0 0 0 0 5.8897 0.4994 -1.1700 N 0 0 0 0 0 0 5.7116 0.1418 0.5119 S 0 0 0 0 0 0 6.9068 0.6858 1.1731 O 0 0 0 0 0 0 5.3945 -1.2923 0.5480 O 0 0 0 0 0 0 4.2624 1.0786 0.9941 C 0 0 0 0 0 0 2.9903 0.6409 0.5776 C 0 0 0 0 0 0 1.8444 1.3741 0.9476 C 0 0 0 0 0 0 1.9774 2.5397 1.7302 C 0 0 0 0 0 0 3.2532 2.9739 2.1454 C 0 0 0 0 0 0 4.4002 2.2417 1.7773 C 0 0 0 0 0 0 7.3761 6.7833 -4.4121 H 0 0 0 0 0 0 5.6400 7.1742 -4.3368 H 0 0 0 0 0 0 6.5196 6.7515 -2.8633 H 0 0 0 0 0 0 6.7309 4.9828 -1.2932 H 0 0 0 0 0 0 6.6127 2.8381 -0.0831 H 0 0 0 0 0 0 5.3798 0.8500 -3.7325 H 0 0 0 0 0 0 6.2644 6.1712 -6.5856 H 0 0 0 0 0 0 6.0271 4.6534 -7.3991 H 0 0 0 0 0 0 3.5742 3.6025 -7.2389 H 0 0 0 0 0 0 1.2325 4.1723 -7.7951 H 0 0 0 0 0 0 2.1522 8.3760 -7.2806 H 0 0 0 0 0 0 4.4850 7.7892 -6.7151 H 0 0 0 0 0 0 0.0742 5.4718 -9.5437 H 0 0 0 0 0 0 -1.4275 6.2731 -9.2176 H 0 0 0 0 0 0 5.8453 -0.3330 -1.7345 H 0 0 0 0 0 0 2.9061 -0.2585 -0.0149 H 0 0 0 0 0 0 0.8650 1.0380 0.6385 H 0 0 0 0 0 0 1.0980 3.0974 2.0206 H 0 0 0 0 0 0 3.3521 3.8624 2.7526 H 0 0 0 0 0 0 5.3823 2.5591 2.0970 H 0 0 0 0 0 0 -0.5401 7.5430 -7.1746 N 0 3 0 0 0 0 -0.0960 7.9066 -6.3412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 20 1 0 0 0 18 51 2 0 0 0 19 51 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04633621 > 2.60868 > 7.28037e-05 > 1 > ZINC04633621-2080 $$$$ ZINC04633762 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.2651 -0.6384 1.1423 C 0 0 0 0 0 0 4.3698 0.4634 1.7359 C 0 0 0 0 0 0 4.1992 1.6090 0.8246 N 0 0 0 0 0 0 5.3240 2.5576 0.8263 C 0 0 0 0 0 0 5.1419 3.6653 1.8773 C 0 0 0 0 0 0 3.0681 1.8875 0.1223 C 0 0 0 0 0 0 2.9134 2.9328 -0.5094 O 0 0 0 0 0 0 1.9492 0.8858 0.1306 C 0 0 0 0 0 0 2.0950 -0.3737 -0.4911 C 0 0 0 0 0 0 1.0292 -1.2948 -0.4854 C 0 0 0 0 0 0 -0.1898 -0.9583 0.1346 C 0 0 0 0 0 0 -0.3491 0.3020 0.7475 C 0 0 0 0 0 0 0.7175 1.2250 0.7288 C 0 0 0 0 0 0 -1.6695 0.6788 1.3924 C 0 0 0 0 0 0 -1.4770 1.5067 2.5313 O 0 0 0 0 0 0 -2.5833 1.9744 3.2081 C 0 0 0 0 0 0 -3.9183 1.6523 2.8601 C 0 0 0 0 0 0 -4.9961 2.1730 3.6012 C 0 0 0 0 0 0 -4.7724 3.0237 4.7034 C 0 0 0 0 0 0 -3.4420 3.3404 5.0505 C 0 0 0 0 0 0 -2.3590 2.8241 4.3131 C 0 0 0 0 0 0 -0.7495 3.2463 4.7772 Cl 0 0 0 0 0 0 -5.9076 3.5712 5.4716 C 0 0 0 0 0 0 -6.2966 4.9283 5.3893 C 0 0 0 0 0 0 -7.3303 5.4264 6.0931 N 0 0 0 0 0 0 -7.9780 4.5734 6.8605 C 0 0 0 0 0 0 -7.7257 3.2900 7.0385 N 0 0 0 0 0 0 -6.6981 2.7923 6.3409 C 0 0 0 0 0 0 -6.4566 1.4931 6.5305 N 0 0 0 0 0 0 -9.0198 5.0849 7.5610 N 0 0 0 0 0 0 -5.5748 5.9168 4.4936 C 0 0 0 0 0 0 4.8579 -1.0418 0.2170 H 0 0 0 0 0 0 6.2700 -0.2743 0.9291 H 0 0 0 0 0 0 5.3638 -1.4681 1.8427 H 0 0 0 0 0 0 4.8166 0.8196 2.6649 H 0 0 0 0 0 0 3.4133 0.0375 2.0410 H 0 0 0 0 0 0 6.2599 2.0332 1.0180 H 0 0 0 0 0 0 5.4433 3.0043 -0.1631 H 0 0 0 0 0 0 5.0603 3.2553 2.8841 H 0 0 0 0 0 0 5.9896 4.3507 1.8672 H 0 0 0 0 0 0 4.2441 4.2533 1.6815 H 0 0 0 0 0 0 3.0186 -0.6286 -0.9888 H 0 0 0 0 0 0 1.1444 -2.2568 -0.9638 H 0 0 0 0 0 0 -1.0041 -1.6683 0.1321 H 0 0 0 0 0 0 0.5951 2.1986 1.1839 H 0 0 0 0 0 0 -2.2712 1.1978 0.6448 H 0 0 0 0 0 0 -2.1973 -0.2311 1.6827 H 0 0 0 0 0 0 -4.1457 1.0071 2.0259 H 0 0 0 0 0 0 -6.0070 1.9147 3.3167 H 0 0 0 0 0 0 -3.2396 3.9855 5.8930 H 0 0 0 0 0 0 -5.5918 1.0952 6.2009 H 0 0 0 0 0 0 -6.9351 1.0229 7.2816 H 0 0 0 0 0 0 -9.0674 6.0872 7.6268 H 0 0 0 0 0 0 -9.3660 4.5285 8.3237 H 0 0 0 0 0 0 -5.4712 5.5141 3.4861 H 0 0 0 0 0 0 -6.1197 6.8588 4.4250 H 0 0 0 0 0 0 -4.5808 6.1270 4.8873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC04633762 > -84.1936 > 5.57875e-05 > 1 > ZINC04633762-2081 $$$$ ZINC04633762 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.4326 -0.5883 0.7689 C 0 0 0 0 0 0 4.5179 0.3650 1.5592 C 0 0 0 0 0 0 4.2341 1.6173 0.8350 N 0 0 0 0 0 0 5.3281 2.6014 0.8774 C 0 0 0 0 0 0 5.2155 3.5393 2.0911 C 0 0 0 0 0 0 3.0343 1.9544 0.2880 C 0 0 0 0 0 0 2.7946 3.0805 -0.1492 O 0 0 0 0 0 0 1.9346 0.9301 0.2432 C 0 0 0 0 0 0 2.0825 -0.2767 -0.4759 C 0 0 0 0 0 0 1.0270 -1.2081 -0.5259 C 0 0 0 0 0 0 -0.1887 -0.9322 0.1293 C 0 0 0 0 0 0 -0.3547 0.2784 0.8333 C 0 0 0 0 0 0 0.7046 1.2094 0.8756 C 0 0 0 0 0 0 -1.6784 0.6004 1.5007 C 0 0 0 0 0 0 -1.5002 1.4029 2.6607 O 0 0 0 0 0 0 -2.6115 1.8936 3.3102 C 0 0 0 0 0 0 -3.9436 1.5563 2.9663 C 0 0 0 0 0 0 -5.0283 2.1100 3.6738 C 0 0 0 0 0 0 -4.8123 3.0087 4.7405 C 0 0 0 0 0 0 -3.4835 3.3360 5.0858 C 0 0 0 0 0 0 -2.3954 2.7868 4.3812 C 0 0 0 0 0 0 -0.7925 3.2297 4.8437 Cl 0 0 0 0 0 0 -5.9487 3.6014 5.4734 C 0 0 0 0 0 0 -6.3801 4.9219 5.2343 C 0 0 0 0 0 0 -8.0450 4.6976 6.8416 C 0 0 0 0 0 0 -7.6963 3.4500 7.1163 N 0 0 0 0 0 0 -6.6709 2.9008 6.4534 C 0 0 0 0 0 0 -6.3722 1.6405 6.7852 N 0 0 0 0 0 0 -9.0978 5.2219 7.5389 N 0 0 0 0 0 0 -5.7134 5.8152 4.2018 C 0 0 0 0 0 0 5.0127 -0.8552 -0.1991 H 0 0 0 0 0 0 6.4161 -0.1543 0.5900 H 0 0 0 0 0 0 5.5876 -1.5147 1.3228 H 0 0 0 0 0 0 5.0007 0.6118 2.5055 H 0 0 0 0 0 0 3.6055 -0.1565 1.8496 H 0 0 0 0 0 0 6.2929 2.0961 0.9068 H 0 0 0 0 0 0 5.3429 3.1896 -0.0426 H 0 0 0 0 0 0 5.2426 2.9872 3.0306 H 0 0 0 0 0 0 6.0396 4.2530 2.1041 H 0 0 0 0 0 0 4.2879 4.1125 2.0649 H 0 0 0 0 0 0 2.9987 -0.4832 -1.0078 H 0 0 0 0 0 0 1.1468 -2.1294 -1.0779 H 0 0 0 0 0 0 -0.9960 -1.6483 0.0781 H 0 0 0 0 0 0 0.5779 2.1482 1.3975 H 0 0 0 0 0 0 -2.2985 1.1211 0.7693 H 0 0 0 0 0 0 -2.1793 -0.3305 1.7708 H 0 0 0 0 0 0 -4.1587 0.8739 2.1579 H 0 0 0 0 0 0 -6.0330 1.8372 3.3810 H 0 0 0 0 0 0 -3.2777 4.0181 5.8982 H 0 0 0 0 0 0 -5.5774 1.1712 6.3741 H 0 0 0 0 0 0 -6.8582 1.1586 7.5258 H 0 0 0 0 0 0 -9.3610 6.1902 7.4566 H 0 0 0 0 0 0 -9.5211 4.6674 8.2691 H 0 0 0 0 0 0 -5.6495 5.3057 3.2392 H 0 0 0 0 0 0 -6.2606 6.7455 4.0483 H 0 0 0 0 0 0 -4.6997 6.0681 4.5153 H 0 0 0 0 0 0 -7.4212 5.4395 5.9295 N 0 3 0 0 0 0 -7.7031 6.4000 5.7211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 30 1 0 0 0 24 57 2 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04633762 > -28.1124 > 0.000142086 > 1 > ZINC04633762-2082 $$$$ ZINC04633763 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.9735 6.4799 0.3995 C 0 0 0 0 0 0 -7.0568 5.5074 0.8248 C 0 0 0 0 0 0 -6.7970 4.1285 1.0011 C 0 0 0 0 0 0 -7.9219 3.3699 1.3834 C 0 0 0 0 0 0 -9.1340 3.9037 1.5733 N 0 0 0 0 0 0 -9.2316 5.2042 1.3688 C 0 0 0 0 0 0 -8.2771 6.0418 1.0175 N 0 0 0 0 0 0 -10.4572 5.7527 1.5558 N 0 0 0 0 0 0 -7.8396 2.0539 1.5928 N 0 0 0 0 0 0 -5.4589 3.5409 0.7938 C 0 0 0 0 0 0 -5.1957 2.7368 -0.3343 C 0 0 0 0 0 0 -3.9200 2.1787 -0.5417 C 0 0 0 0 0 0 -2.8718 2.4150 0.3818 C 0 0 0 0 0 0 -3.1360 3.2180 1.5126 C 0 0 0 0 0 0 -4.4148 3.7722 1.7142 C 0 0 0 0 0 0 -1.8920 3.5355 2.6682 Cl 0 0 0 0 0 0 -1.5974 1.9064 0.2467 O 0 0 0 0 0 0 -1.2926 1.1170 -0.8950 C 0 0 0 0 0 0 0.1614 0.6845 -0.9020 C 0 0 0 0 0 0 0.5254 -0.5824 -1.4035 C 0 0 0 0 0 0 1.8792 -0.9687 -1.4341 C 0 0 0 0 0 0 2.8738 -0.0909 -0.9605 C 0 0 0 0 0 0 2.5194 1.1759 -0.4423 C 0 0 0 0 0 0 1.1624 1.5636 -0.4381 C 0 0 0 0 0 0 3.5664 2.1427 0.0395 C 0 0 0 0 0 0 3.5889 3.2790 -0.4333 O 0 0 0 0 0 0 4.4467 1.7292 0.9843 N 0 0 0 0 0 0 5.5510 2.6010 1.3919 C 0 0 0 0 0 0 4.3236 0.4848 1.7510 C 0 0 0 0 0 0 -5.4430 6.1023 -0.4745 H 0 0 0 0 0 0 -6.3942 7.4527 0.1433 H 0 0 0 0 0 0 -5.2556 6.6220 1.2066 H 0 0 0 0 0 0 -10.4916 6.7535 1.6460 H 0 0 0 0 0 0 -11.1290 5.1941 2.0534 H 0 0 0 0 0 0 -6.9340 1.6190 1.6663 H 0 0 0 0 0 0 -8.6210 1.5902 2.0274 H 0 0 0 0 0 0 -5.9802 2.5440 -1.0532 H 0 0 0 0 0 0 -3.7728 1.5722 -1.4217 H 0 0 0 0 0 0 -4.5882 4.3799 2.5903 H 0 0 0 0 0 0 -1.4765 1.6856 -1.8078 H 0 0 0 0 0 0 -1.9295 0.2311 -0.9116 H 0 0 0 0 0 0 -0.2317 -1.2591 -1.7722 H 0 0 0 0 0 0 2.1556 -1.9360 -1.8283 H 0 0 0 0 0 0 3.9116 -0.3882 -1.0053 H 0 0 0 0 0 0 0.8881 2.5429 -0.0692 H 0 0 0 0 0 0 6.0177 3.0774 0.5276 H 0 0 0 0 0 0 5.1836 3.3890 2.0505 H 0 0 0 0 0 0 6.3342 2.0536 1.9169 H 0 0 0 0 0 0 4.8200 -0.3348 1.2316 H 0 0 0 0 0 0 4.7776 0.5779 2.7380 H 0 0 0 0 0 0 3.2811 0.2078 1.9168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04633763 > -91.5417 > 5.44459e-05 > 1 > ZINC04633763-2083 $$$$ ZINC04640273 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -2.5454 -2.3425 -3.7653 C 0 0 0 0 0 0 -2.1810 -1.6595 -2.5910 C 0 0 0 0 0 0 -0.8195 -1.3806 -2.3163 C 0 0 0 0 0 0 0.1662 -1.8570 -3.2075 C 0 0 0 0 0 0 -0.2001 -2.5421 -4.3830 C 0 0 0 0 0 0 -1.5608 -2.7616 -4.6820 C 0 0 0 0 0 0 -1.9771 -3.4020 -5.9985 C 0 0 0 0 0 0 -2.6943 -2.4336 -6.8178 N 0 0 0 0 0 0 -4.0659 -2.3961 -7.0408 C 0 0 0 0 0 0 -4.3205 -1.2750 -7.7974 C 0 0 0 0 0 0 -3.1242 -0.6022 -8.0406 N 0 0 0 0 0 0 -2.2118 -1.3656 -7.4749 C 0 0 0 0 0 0 -0.8751 -1.0311 -7.4604 N 0 0 0 0 0 0 -0.3831 -0.5567 -1.2418 N 0 0 0 0 0 0 -1.1347 0.2902 -0.5194 C 0 0 0 0 0 0 -2.2840 0.0588 -0.1542 O 0 0 0 0 0 0 -0.4925 1.6619 -0.2244 C 0 0 2 0 0 0 0.3845 1.7833 -0.8624 H 0 0 0 0 0 0 -0.0347 1.7783 1.2351 C 0 0 0 0 0 0 -1.1819 2.5066 1.9131 C 0 0 0 0 0 0 -1.7151 3.4240 0.8148 C 0 0 0 0 0 0 -1.3982 2.7989 -0.4734 N 0 0 0 0 0 0 -2.0225 3.0911 -1.6508 C 0 0 0 0 0 0 -2.9937 4.1205 -1.7310 C 0 0 0 0 0 0 -3.6959 4.3677 -2.9287 C 0 0 0 0 0 0 -3.4573 3.5709 -4.0659 C 0 0 0 0 0 0 -4.1819 3.7774 -5.2571 C 0 0 0 0 0 0 -3.9351 2.9477 -6.3682 C 0 0 0 0 0 0 -2.2821 1.7316 -5.1651 C 0 0 0 0 0 0 -2.4808 2.5440 -4.0165 C 0 0 0 0 0 0 -1.7433 2.3526 -2.8271 C 0 0 0 0 0 0 -1.4044 0.7174 -5.2070 N 0 0 0 0 0 0 -3.5920 -2.5231 -3.9692 H 0 0 0 0 0 0 -2.9751 -1.3439 -1.9298 H 0 0 0 0 0 0 1.2153 -1.6802 -3.0135 H 0 0 0 0 0 0 0.5711 -2.8801 -5.0611 H 0 0 0 0 0 0 -1.1125 -3.7689 -6.5530 H 0 0 0 0 0 0 -2.6217 -4.2605 -5.8047 H 0 0 0 0 0 0 -4.7410 -3.1424 -6.6460 H 0 0 0 0 0 0 -5.2631 -0.8987 -8.1702 H 0 0 0 0 0 0 -0.2449 -1.8112 -7.3273 H 0 0 0 0 0 0 -0.6088 -0.4611 -8.2560 H 0 0 0 0 0 0 0.6070 -0.3685 -1.2107 H 0 0 0 0 0 0 0.1828 0.8185 1.7075 H 0 0 0 0 0 0 0.8701 2.3849 1.2931 H 0 0 0 0 0 0 -1.9524 1.7880 2.1991 H 0 0 0 0 0 0 -0.8789 3.0459 2.8115 H 0 0 0 0 0 0 -1.2312 4.4009 0.8669 H 0 0 0 0 0 0 -2.7869 3.5681 0.9591 H 0 0 0 0 0 0 -3.2242 4.7332 -0.8718 H 0 0 0 0 0 0 -4.4348 5.1550 -2.9539 H 0 0 0 0 0 0 -4.9311 4.5556 -5.3249 H 0 0 0 0 0 0 -4.4608 3.0299 -7.3142 H 0 0 0 0 0 0 -0.9731 1.6072 -2.8163 H 0 0 0 0 0 0 -1.2009 0.2022 -4.3633 H 0 0 0 0 0 0 -1.3112 0.1465 -6.0501 H 0 0 0 0 0 0 -3.0087 1.9677 -6.2783 N 0 3 0 0 0 0 -2.8954 1.3532 -7.0990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 31 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 57 2 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC04640273 > 17_S_22_15_19_18 > 13.5629 > 0.000152275 > 1 > 17_S_22_15_19_18 > 17_S_22_15_19_18 > ZINC04640273-2084 $$$$ ZINC04641549 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.7587 2.1416 -5.3095 C 0 0 0 0 0 0 -5.1551 2.5305 -3.9757 C 0 0 0 0 0 0 -5.9233 3.2447 -3.0312 C 0 0 0 0 0 0 -5.3590 3.6054 -1.7916 C 0 0 0 0 0 0 -4.0265 3.2514 -1.5022 C 0 0 0 0 0 0 -3.2495 2.5514 -2.4452 C 0 0 0 0 0 0 -3.8170 2.1887 -3.6831 C 0 0 0 0 0 0 -3.3294 3.6642 0.0961 S 0 0 0 0 0 0 -4.1108 4.7721 0.6643 O 0 0 0 0 0 0 -1.8685 3.7677 -0.0225 O 0 0 0 0 0 0 -3.7258 2.2767 1.0288 N 0 0 0 0 0 0 -3.2302 1.0019 0.7119 C 0 0 0 0 0 0 -3.9918 -0.0230 0.4782 N 0 0 0 0 0 0 -5.3742 0.1663 0.4428 C 0 0 0 0 0 0 -6.1373 0.1952 1.6450 C 0 0 0 0 0 0 -7.5354 0.4168 1.6173 C 0 0 0 0 0 0 -8.1257 0.5948 0.3566 C 0 0 0 0 0 0 -7.3937 0.5467 -0.8097 C 0 0 0 0 0 0 -6.0097 0.3249 -0.8141 C 0 0 0 0 0 0 -8.2940 0.7672 -1.8536 N 0 0 0 0 0 0 -8.0516 0.7849 -2.8305 H 0 0 0 0 0 0 -9.5272 0.9471 -1.3565 C 0 0 0 0 0 0 -10.5385 1.1745 -2.0054 O 0 0 0 0 0 0 -9.4475 0.8431 -0.0201 N 0 0 0 0 0 0 -10.2238 0.9326 0.6151 H 0 0 0 0 0 0 -1.7564 0.7558 0.6225 C 0 0 0 0 0 0 -0.8737 1.3922 1.5240 C 0 0 0 0 0 0 0.5136 1.1583 1.4518 C 0 0 0 0 0 0 1.0304 0.2778 0.4826 C 0 0 0 0 0 0 0.1592 -0.3694 -0.4140 C 0 0 0 0 0 0 -1.2280 -0.1332 -0.3430 C 0 0 0 0 0 0 -5.4265 2.8298 -6.0874 H 0 0 0 0 0 0 -5.4549 1.1330 -5.5917 H 0 0 0 0 0 0 -6.8484 2.1674 -5.2748 H 0 0 0 0 0 0 -6.9460 3.5193 -3.2500 H 0 0 0 0 0 0 -5.9427 4.1484 -1.0621 H 0 0 0 0 0 0 -2.2264 2.2932 -2.2096 H 0 0 0 0 0 0 -3.2204 1.6507 -4.4065 H 0 0 0 0 0 0 -4.7345 2.2320 1.1418 H 0 0 0 0 0 0 -5.6461 0.0492 2.5972 H 0 0 0 0 0 0 -8.1176 0.4464 2.5267 H 0 0 0 0 0 0 -5.4503 0.2942 -1.7384 H 0 0 0 0 0 0 -1.2585 2.0766 2.2668 H 0 0 0 0 0 0 1.1806 1.6595 2.1383 H 0 0 0 0 0 0 2.0948 0.0998 0.4273 H 0 0 0 0 0 0 0.5548 -1.0481 -1.1557 H 0 0 0 0 0 0 -1.8869 -0.6387 -1.0346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC04641549 > -5.62963 > 0.000102575 > 1 > ZINC04641549-2085 $$$$ ZINC00712846 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.7360 0.5244 0.4490 C 0 0 0 0 0 0 2.5215 1.5376 1.2883 C 0 0 0 0 0 0 1.8208 1.8559 2.5945 C 0 0 0 0 0 0 0.8888 2.9105 2.6612 C 0 0 0 0 0 0 0.2357 3.2016 3.8740 C 0 0 0 0 0 0 0.5036 2.4442 5.0342 C 0 0 0 0 0 0 1.4380 1.3832 4.9621 C 0 0 0 0 0 0 2.0906 1.0931 3.7483 C 0 0 0 0 0 0 -0.2012 2.8076 6.2121 N 0 0 0 0 0 0 -0.1533 2.3148 7.4613 C 0 0 0 0 0 0 0.5558 1.3822 7.8343 O 0 0 0 0 0 0 -1.0896 3.0041 8.4579 C 0 0 0 0 0 0 -1.5597 4.2205 7.8830 O 0 0 0 0 0 0 -2.5487 4.7651 8.7119 N 0 0 0 0 0 0 -3.1044 5.8108 8.1806 C 0 0 0 0 0 0 -2.7336 6.2675 6.8018 C 0 0 0 0 0 0 -2.4033 7.6215 6.4813 C 0 0 0 0 0 0 -2.1841 7.7561 5.2016 N 0 0 0 0 0 0 -2.3605 6.4672 4.6773 O 0 0 0 0 0 0 -2.7134 5.5628 5.6921 N 0 0 0 0 0 0 -2.3322 8.7266 7.3454 N 0 0 0 0 0 0 -4.0773 6.5922 8.7938 N 0 0 0 0 0 0 -4.6535 6.5770 10.0113 C 0 0 0 0 0 0 -4.9903 5.3681 10.6602 C 0 0 0 0 0 0 -5.6052 5.3877 11.9265 C 0 0 0 0 0 0 -5.8960 6.6154 12.5540 C 0 0 0 0 0 0 -5.5664 7.8235 11.9076 C 0 0 0 0 0 0 -4.9511 7.8041 10.6410 C 0 0 0 0 0 0 -6.5538 6.6351 13.9183 C 0 0 0 0 0 0 0.7444 0.9044 0.2015 H 0 0 0 0 0 0 2.2534 0.3064 -0.4853 H 0 0 0 0 0 0 1.6080 -0.4152 0.9873 H 0 0 0 0 0 0 3.5196 1.1517 1.5001 H 0 0 0 0 0 0 2.6647 2.4591 0.7225 H 0 0 0 0 0 0 0.6689 3.4989 1.7824 H 0 0 0 0 0 0 -0.4764 4.0142 3.9042 H 0 0 0 0 0 0 1.6723 0.7744 5.8216 H 0 0 0 0 0 0 2.7985 0.2781 3.7092 H 0 0 0 0 0 0 -0.8491 3.5808 6.1341 H 0 0 0 0 0 0 -1.9163 2.3259 8.6766 H 0 0 0 0 0 0 -0.5549 3.1976 9.3891 H 0 0 0 0 0 0 -2.0110 8.5360 8.2850 H 0 0 0 0 0 0 -1.9049 9.5446 6.9330 H 0 0 0 0 0 0 -4.2979 7.4500 8.3062 H 0 0 0 0 0 0 -4.7826 4.4155 10.1940 H 0 0 0 0 0 0 -5.8520 4.4543 12.4116 H 0 0 0 0 0 0 -5.7831 8.7701 12.3812 H 0 0 0 0 0 0 -4.7072 8.7440 10.1673 H 0 0 0 0 0 0 -7.1556 7.5350 14.0493 H 0 0 0 0 0 0 -7.2082 5.7725 14.0473 H 0 0 0 0 0 0 -5.7958 6.6111 14.7016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00712846 > 30.2051 > 7.96807e-05 > 1 > ZINC00712846-2086 $$$$ ZINC01494212 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.4941 -2.9806 -3.9606 C 0 0 0 0 0 0 8.2852 -2.7549 -4.9029 C 0 0 2 0 0 0 7.2192 -1.7977 -4.2910 C 0 0 1 0 0 0 6.4667 -1.5919 -5.0547 H 0 0 0 0 0 0 6.5235 -2.4113 -3.0513 C 0 0 2 0 0 0 7.1966 -2.2966 -2.2000 H 0 0 0 0 0 0 6.3304 -3.9123 -3.1794 C 0 0 0 0 0 0 5.5477 -4.6022 -2.2273 C 0 0 0 0 0 0 5.3490 -5.9911 -2.3400 C 0 0 0 0 0 0 5.9337 -6.6988 -3.4063 C 0 0 0 0 0 0 6.7180 -6.0159 -4.3538 C 0 0 0 0 0 0 6.9311 -4.6291 -4.2419 C 0 0 0 0 0 0 7.7019 -4.0231 -5.2035 O 0 0 0 0 0 0 4.6028 -6.6371 -1.4358 N 0 0 0 0 0 0 5.2689 -1.7265 -2.7455 N 0 0 0 0 0 0 5.2461 -0.4756 -2.1449 C 0 0 0 0 0 0 4.8697 0.6409 -2.6824 N 0 0 0 0 0 0 4.4289 0.6121 -3.9350 C 0 0 0 0 0 0 4.0896 0.5057 -5.0324 N 0 0 0 0 0 0 5.7042 -0.5066 -0.8441 N 0 0 0 0 0 0 5.8385 0.6594 0.0088 C 0 0 0 0 0 0 6.5103 0.3098 1.3189 C 0 0 0 0 0 0 7.8690 -0.0691 1.3312 C 0 0 0 0 0 0 8.4950 -0.4143 2.5448 C 0 0 0 0 0 0 7.7636 -0.3835 3.7480 C 0 0 0 0 0 0 6.4063 -0.0074 3.7377 C 0 0 0 0 0 0 5.7793 0.3380 2.5244 C 0 0 0 0 0 0 7.8262 -0.5783 -3.8844 O 0 0 0 0 0 0 8.7975 -2.1478 -6.2408 C 0 0 0 0 0 0 9.7972 -2.9801 -6.7553 O 0 0 0 0 0 0 10.9893 -2.3116 -7.1398 C 0 0 0 0 0 0 7.7160 -2.0517 -7.1169 O 0 0 0 0 0 0 7.9909 -1.3898 -8.3395 C 0 0 0 0 0 0 10.1953 -3.6983 -4.3862 H 0 0 0 0 0 0 10.0390 -2.0535 -3.7837 H 0 0 0 0 0 0 9.1893 -3.3736 -2.9922 H 0 0 0 0 0 0 5.0972 -4.0584 -1.4103 H 0 0 0 0 0 0 5.7901 -7.7642 -3.5093 H 0 0 0 0 0 0 7.1665 -6.5587 -5.1729 H 0 0 0 0 0 0 4.0626 -6.1359 -0.7459 H 0 0 0 0 0 0 4.3557 -7.6074 -1.5687 H 0 0 0 0 0 0 4.6238 -1.8805 -3.5129 H 0 0 0 0 0 0 5.9405 -1.3652 -0.3707 H 0 0 0 0 0 0 4.8530 1.0909 0.1912 H 0 0 0 0 0 0 6.4276 1.4231 -0.5020 H 0 0 0 0 0 0 8.4349 -0.0919 0.4102 H 0 0 0 0 0 0 9.5370 -0.7008 2.5537 H 0 0 0 0 0 0 8.2442 -0.6467 4.6794 H 0 0 0 0 0 0 5.8462 0.0166 4.6615 H 0 0 0 0 0 0 4.7368 0.6232 2.5246 H 0 0 0 0 0 0 7.1341 0.0435 -3.6978 H 0 0 0 0 0 0 9.1825 -1.1418 -6.0519 H 0 0 0 0 0 0 10.8040 -1.5518 -7.8991 H 0 0 0 0 0 0 11.4644 -1.8366 -6.2805 H 0 0 0 0 0 0 11.6934 -3.0335 -7.5534 H 0 0 0 0 0 0 7.0695 -1.2946 -8.9140 H 0 0 0 0 0 0 8.3865 -0.3872 -8.1725 H 0 0 0 0 0 0 8.6991 -1.9558 -8.9450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01494212 > 2_R_13_29_3_1 > 3_R_28_2_5_4 > 5_S_15_3_7_6 > -21.7522 > 0.000132321 > 1 > 2_R_13_29_3_1 > 3_R_28_2_5_4 > 5_S_15_3_7_6 > 2_R_13_29_3_1 > 3_R_28_2_5_4 > 5_S_15_3_7_6 > ZINC01494212-2087 $$$$ ZINC03889355 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.6550 -1.5177 -0.7077 C 0 0 0 0 0 0 -6.2997 -0.5223 0.2407 O 0 0 0 0 0 0 -5.0531 0.0544 0.1407 C 0 0 0 0 0 0 -4.7105 1.0074 1.1186 C 0 0 0 0 0 0 -3.4557 1.6461 1.0949 C 0 0 0 0 0 0 -2.5112 1.3436 0.0921 C 0 0 0 0 0 0 -2.8581 0.3955 -0.8945 C 0 0 0 0 0 0 -4.1114 -0.2473 -0.8730 C 0 0 0 0 0 0 -1.2041 2.0290 0.0718 C 0 0 0 0 0 0 -1.1865 3.4286 -0.0930 C 0 0 0 0 0 0 0.0365 4.1244 -0.1227 C 0 0 0 0 0 0 1.2128 3.4807 0.0028 N 0 0 0 0 0 0 1.2118 2.1457 0.1681 C 0 0 0 0 0 0 0.0378 1.3622 0.2148 C 0 0 0 0 0 0 0.1040 -0.0817 0.4183 C 0 0 0 0 0 0 0.1532 -1.2271 0.5776 N 0 0 0 0 0 0 2.8345 1.4472 0.3262 S 0 0 0 0 0 0 4.0188 2.8214 0.1141 C 0 0 0 0 0 0 5.4932 2.4568 0.1748 C 0 0 0 0 0 0 6.3689 3.3673 -0.0872 N 0 0 0 0 0 0 7.6306 2.9682 -0.0115 C 0 0 0 0 0 0 8.7370 2.6311 0.0511 N 0 0 0 0 0 0 5.7171 1.1371 0.5191 N 0 0 0 0 0 0 0.1139 5.5932 -0.2902 C 0 0 0 0 0 0 -0.9283 6.4363 0.1637 C 0 0 0 0 0 0 -0.8600 7.8338 -0.0030 C 0 0 0 0 0 0 0.2573 8.4143 -0.6298 C 0 0 0 0 0 0 1.3046 7.5941 -1.0865 C 0 0 0 0 0 0 1.2302 6.1977 -0.9169 C 0 0 0 0 0 0 -7.6554 -1.8876 -0.4831 H 0 0 0 0 0 0 -6.6729 -1.1144 -1.7210 H 0 0 0 0 0 0 -5.9728 -2.3681 -0.6681 H 0 0 0 0 0 0 -5.4205 1.2476 1.8967 H 0 0 0 0 0 0 -3.2154 2.3722 1.8578 H 0 0 0 0 0 0 -2.1537 0.1535 -1.6773 H 0 0 0 0 0 0 -4.3253 -0.9686 -1.6467 H 0 0 0 0 0 0 -2.1182 3.9605 -0.2176 H 0 0 0 0 0 0 3.8185 3.2981 -0.8464 H 0 0 0 0 0 0 3.8152 3.5728 0.8783 H 0 0 0 0 0 0 4.9427 0.5074 0.6870 H 0 0 0 0 0 0 6.6241 0.7074 0.6067 H 0 0 0 0 0 0 -1.7898 6.0145 0.6590 H 0 0 0 0 0 0 -1.6642 8.4612 0.3538 H 0 0 0 0 0 0 0.3131 9.4859 -0.7574 H 0 0 0 0 0 0 2.1673 8.0339 -1.5661 H 0 0 0 0 0 0 2.0431 5.5810 -1.2732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03889355 > -40.9632 > 8.6189e-05 > 1 > ZINC03889355-2088 $$$$ ZINC03970494 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.1421 1.5170 0.5515 C 0 0 0 0 0 0 -0.8079 0.9978 -0.3447 C 0 0 0 0 0 0 -1.5729 1.8892 -1.1169 C 0 0 0 0 0 0 -1.4369 3.2249 -1.0504 N 0 0 0 0 0 0 -0.5316 3.7144 -0.1754 C 0 0 0 0 0 0 0.2867 2.9090 0.6366 C 0 0 0 0 0 0 -0.3809 5.5056 -0.1000 S 0 0 0 0 0 0 -1.6628 6.0635 0.3640 O 0 0 0 0 0 0 0.8558 5.8320 0.6287 O 0 0 0 0 0 0 -0.1494 5.9782 -1.8635 C 0 0 0 0 0 0 0.0166 7.4809 -2.0206 C 0 0 0 0 0 0 1.2468 8.0278 -2.4427 C 0 0 0 0 0 0 1.3866 9.4218 -2.5833 C 0 0 0 0 0 0 0.3044 10.2751 -2.2914 C 0 0 0 0 0 0 -0.9290 9.7396 -1.8600 C 0 0 0 0 0 0 -1.0686 8.3391 -1.7460 C 0 0 0 0 0 0 -2.0686 10.6352 -1.5051 C 0 0 0 0 0 0 -2.2595 11.7088 -2.1950 N 0 0 0 0 0 0 -3.3627 12.4394 -1.7055 O 0 0 0 0 0 0 -3.5420 13.6070 -2.3678 C 0 0 0 0 0 0 -2.8372 14.0373 -3.2824 O 0 0 0 0 0 0 -4.6636 14.2112 -1.8231 N 0 0 0 0 0 0 -5.2734 15.4440 -2.1743 C 0 0 0 0 0 0 -6.5545 15.7033 -1.6412 C 0 0 0 0 0 0 -7.2208 16.9089 -1.9348 C 0 0 0 0 0 0 -6.6089 17.8694 -2.7607 C 0 0 0 0 0 0 -5.3290 17.6242 -3.2903 C 0 0 0 0 0 0 -4.6604 16.4193 -2.9983 C 0 0 0 0 0 0 -7.4254 19.3455 -3.1188 Cl 0 0 0 0 0 0 -2.8038 10.2327 -0.4072 N 0 0 0 0 0 0 0.7452 0.8600 1.1616 H 0 0 0 0 0 0 -0.9532 -0.0692 -0.4383 H 0 0 0 0 0 0 -2.3087 1.5164 -1.8141 H 0 0 0 0 0 0 0.9959 3.3679 1.3115 H 0 0 0 0 0 0 0.7158 5.4330 -2.2327 H 0 0 0 0 0 0 -1.0256 5.6249 -2.4053 H 0 0 0 0 0 0 2.0921 7.3897 -2.6568 H 0 0 0 0 0 0 2.3285 9.8412 -2.9059 H 0 0 0 0 0 0 0.4253 11.3450 -2.3893 H 0 0 0 0 0 0 -2.0140 7.9196 -1.4327 H 0 0 0 0 0 0 -5.1101 13.6557 -1.1139 H 0 0 0 0 0 0 -7.0410 14.9783 -1.0056 H 0 0 0 0 0 0 -8.2025 17.0991 -1.5271 H 0 0 0 0 0 0 -4.8565 18.3625 -3.9210 H 0 0 0 0 0 0 -3.6758 16.2735 -3.4159 H 0 0 0 0 0 0 -2.5617 9.4223 0.1453 H 0 0 0 0 0 0 -3.5592 10.7810 -0.0326 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03970494 > -45.0347 > 0.000153486 > 1 > ZINC03970494-2089 $$$$ ZINC04408720 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.9391 15.9913 -0.5105 C 0 0 0 0 0 0 -4.2364 14.7298 0.0380 C 0 0 0 0 0 0 -3.2584 13.7164 0.0568 C 0 0 0 0 0 0 -1.9700 13.9566 -0.4798 C 0 0 0 0 0 0 -1.6796 15.2277 -1.0208 C 0 0 0 0 0 0 -2.6588 16.2398 -1.0390 C 0 0 0 0 0 0 -0.9253 12.9945 -0.4896 N 0 0 0 0 0 0 -0.9878 11.6358 -0.2272 C 0 0 0 0 0 0 -1.9857 10.9803 0.0776 O 0 0 0 0 0 0 0.2691 11.1480 -0.3684 O 0 0 0 0 0 0 0.3240 9.7502 -0.1839 N 0 0 0 0 0 0 1.5421 9.3262 -0.1760 C 0 0 0 0 0 0 1.7887 7.8676 0.0273 C 0 0 0 0 0 0 0.9719 7.1208 0.9014 C 0 0 0 0 0 0 1.2025 5.7460 1.0857 C 0 0 0 0 0 0 2.2494 5.0944 0.3991 C 0 0 0 0 0 0 3.0923 5.8345 -0.4741 C 0 0 0 0 0 0 2.8399 7.2160 -0.6536 C 0 0 0 0 0 0 4.2179 5.2078 -1.2041 N 0 3 0 0 0 0 4.6735 5.8098 -2.1728 O 0 0 0 0 0 0 4.6834 4.1491 -0.7962 O 0 5 0 0 0 0 2.4268 3.7486 0.6004 O 0 0 0 0 0 0 1.4546 2.9010 0.1320 C 0 0 0 0 0 0 0.8116 2.0383 1.0426 C 0 0 0 0 0 0 -0.1843 1.1483 0.5944 C 0 0 0 0 0 0 -0.5361 1.1147 -0.7681 C 0 0 0 0 0 0 0.1079 1.9680 -1.6831 C 0 0 0 0 0 0 1.1034 2.8582 -1.2381 C 0 0 0 0 0 0 1.7173 3.6711 -2.1314 F 0 0 0 0 0 0 -1.4928 0.2595 -1.1972 F 0 0 0 0 0 0 2.6712 10.1122 -0.2977 N 0 0 0 0 0 0 -4.6918 16.7665 -0.5240 H 0 0 0 0 0 0 -5.2169 14.5354 0.4477 H 0 0 0 0 0 0 -3.5234 12.7659 0.4941 H 0 0 0 0 0 0 -0.7034 15.4377 -1.4320 H 0 0 0 0 0 0 -2.4274 17.2076 -1.4592 H 0 0 0 0 0 0 -0.0113 13.3085 -0.7655 H 0 0 0 0 0 0 0.1598 7.6012 1.4304 H 0 0 0 0 0 0 0.5659 5.1853 1.7548 H 0 0 0 0 0 0 3.4595 7.7780 -1.3367 H 0 0 0 0 0 0 1.0854 2.0605 2.0871 H 0 0 0 0 0 0 -0.6791 0.4879 1.2915 H 0 0 0 0 0 0 -0.1602 1.9389 -2.7281 H 0 0 0 0 0 0 3.6138 9.7715 -0.1994 H 0 0 0 0 0 0 2.6050 11.1123 -0.4010 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 31 44 1 0 0 0 31 45 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04408720 > -7.24599 > 9.64752e-05 > 1 > ZINC04408720-2090 $$$$ ZINC04481598 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.6573 -2.0783 2.3562 C 0 0 0 0 0 0 -4.4427 -1.3727 2.2610 C 0 0 0 0 0 0 -4.4486 0.0063 1.9615 C 0 0 0 0 0 0 -5.6783 0.6695 1.7635 C 0 0 0 0 0 0 -6.8992 -0.0366 1.8329 C 0 0 0 0 0 0 -6.8808 -1.4143 2.1416 C 0 0 0 0 0 0 -8.1864 0.6676 1.5614 C 0 0 0 0 0 0 -9.2298 0.3505 2.2511 N 0 0 0 0 0 0 -10.3552 1.0984 1.8456 O 0 0 0 0 0 0 -11.4787 0.7399 2.5117 C 0 0 0 0 0 0 -11.5637 -0.1441 3.3659 O 0 0 0 0 0 0 -12.4985 1.5574 2.0518 N 0 0 0 0 0 0 -13.8633 1.5876 2.4408 C 0 0 0 0 0 0 -14.6327 2.6880 2.0048 C 0 0 0 0 0 0 -15.9969 2.7850 2.3410 C 0 0 0 0 0 0 -16.6061 1.7786 3.1124 C 0 0 0 0 0 0 -15.8503 0.6738 3.5448 C 0 0 0 0 0 0 -14.4857 0.5743 3.2102 C 0 0 0 0 0 0 -18.2767 1.8982 3.5227 Cl 0 0 0 0 0 0 -8.1401 1.5901 0.5344 N 0 0 0 0 0 0 -3.1443 0.7799 1.8579 C 0 0 0 0 0 0 -2.8263 1.3295 0.1313 S 0 0 0 0 0 0 -3.8909 2.2573 -0.2839 O 0 0 0 0 0 0 -2.4981 0.1514 -0.6852 O 0 0 0 0 0 0 -1.3281 2.2797 0.2666 C 0 0 0 0 0 0 -0.0547 1.8350 0.0257 C 0 0 0 0 0 0 0.9350 2.8362 0.2634 C 0 0 0 0 0 0 0.3976 4.0237 0.6919 C 0 0 0 0 0 0 -1.3426 3.9365 0.8093 S 0 0 0 0 0 0 -5.6530 -3.1342 2.5853 H 0 0 0 0 0 0 -3.5135 -1.9024 2.4155 H 0 0 0 0 0 0 -5.6871 1.7280 1.5449 H 0 0 0 0 0 0 -7.8077 -1.9673 2.2045 H 0 0 0 0 0 0 -12.1897 2.2413 1.3825 H 0 0 0 0 0 0 -14.1832 3.4710 1.4123 H 0 0 0 0 0 0 -16.5786 3.6316 2.0077 H 0 0 0 0 0 0 -16.3179 -0.1014 4.1335 H 0 0 0 0 0 0 -13.9434 -0.2937 3.5529 H 0 0 0 0 0 0 -7.3192 1.7353 -0.0358 H 0 0 0 0 0 0 -8.9586 2.0800 0.2148 H 0 0 0 0 0 0 -2.2940 0.1778 2.1699 H 0 0 0 0 0 0 -3.1828 1.6692 2.4836 H 0 0 0 0 0 0 0.1848 0.8381 -0.3168 H 0 0 0 0 0 0 1.9896 2.6519 0.1118 H 0 0 0 0 0 0 0.9108 4.9434 0.9390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 M END > ZINC04481598 > -16.2432 > 0.000129446 > 1 > ZINC04481598-2091 $$$$