ZINC03833872 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.0755 1.1579 0.0588 C 0 0 0 0 0 0 -4.1825 0.3171 0.2828 C 0 0 0 0 0 0 -4.0361 -1.0791 0.2025 C 0 0 0 0 0 0 -2.7789 -1.6353 -0.1012 C 0 0 0 0 0 0 -1.6715 -0.7947 -0.3251 C 0 0 0 0 0 0 -1.8093 0.6117 -0.2480 C 0 0 0 0 0 0 -0.6310 1.5586 -0.4880 C 0 0 2 0 0 0 0.0897 1.3528 -1.8335 C 0 0 0 0 0 0 0.8533 0.1515 -1.8699 O 0 0 0 0 0 0 1.7373 -0.0181 -0.8273 C 0 0 0 0 0 0 2.8289 -0.8903 -1.0127 C 0 0 0 0 0 0 3.7627 -1.0987 0.0203 C 0 0 0 0 0 0 3.6061 -0.4371 1.2536 C 0 0 0 0 0 0 2.5100 0.4245 1.4536 C 0 0 0 0 0 0 1.5669 0.6308 0.4224 C 0 0 0 0 0 0 0.3963 1.5179 0.6456 C 0 0 0 0 0 0 0.2232 2.1905 1.6636 O 0 0 0 0 0 0 4.8156 -1.9414 -0.1825 O 0 0 0 0 0 0 -5.1151 -1.8828 0.4205 O 0 0 0 0 0 0 -3.2088 2.2278 0.1300 H 0 0 0 0 0 0 -5.1466 0.7440 0.5186 H 0 0 0 0 0 0 -2.6496 -2.7055 -0.1660 H 0 0 0 0 0 0 -0.7192 -1.2485 -0.5550 H 0 0 0 0 0 0 -1.0355 2.5706 -0.4935 H 0 0 0 0 0 0 0.7581 2.1921 -2.0340 H 0 0 0 0 0 0 -0.6342 1.3372 -2.6485 H 0 0 0 0 0 0 2.9539 -1.3974 -1.9584 H 0 0 0 0 0 0 4.3145 -0.5859 2.0554 H 0 0 0 0 0 0 2.3876 0.9214 2.4062 H 0 0 0 0 0 0 5.3916 -2.0229 0.5617 H 0 0 0 0 0 0 -4.9206 -2.8043 0.3528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 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 27 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03833872 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_16_8_6_24 > 19.7692 > 0.000155271 > 1 $$$$ ZINC00041692 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.9460 -1.0578 -0.8356 C 0 0 0 0 0 0 4.3423 -0.8764 -0.8561 C 0 0 0 0 0 0 4.9399 0.1024 -0.0416 C 0 0 0 0 0 0 4.1404 0.9016 0.7983 C 0 0 0 0 0 0 2.7438 0.7208 0.8210 C 0 0 0 0 0 0 2.1342 -0.2544 -0.0015 C 0 0 0 0 0 0 0.6681 -0.4659 0.0378 C 0 0 0 0 0 0 0.1761 -1.7235 0.0464 C 0 0 0 0 0 0 -1.1516 -2.0633 0.0322 O 0 0 0 0 0 0 -2.1017 -1.0721 -0.0020 C 0 0 0 0 0 0 -3.4560 -1.4599 0.0086 C 0 0 0 0 0 0 -4.4755 -0.4931 -0.0300 C 0 0 0 0 0 0 -4.1391 0.8726 -0.0806 C 0 0 0 0 0 0 -2.7887 1.2762 -0.0921 C 0 0 0 0 0 0 -1.7537 0.2997 -0.0512 C 0 0 0 0 0 0 -0.3039 0.6530 -0.0542 C 0 0 0 0 0 0 0.0666 1.8294 -0.1272 O 0 0 0 0 0 0 -2.5340 2.6201 -0.1430 O 0 0 0 0 0 0 -5.7818 -0.8891 -0.0188 O 0 0 0 0 0 0 6.2922 0.2670 -0.0727 O 0 0 0 0 0 0 2.5078 -1.8106 -1.4744 H 0 0 0 0 0 0 4.9575 -1.4885 -1.4999 H 0 0 0 0 0 0 4.5851 1.6558 1.4305 H 0 0 0 0 0 0 2.1449 1.3393 1.4741 H 0 0 0 0 0 0 0.7994 -2.6050 0.0780 H 0 0 0 0 0 0 -3.7131 -2.5087 0.0459 H 0 0 0 0 0 0 -4.9115 1.6272 -0.1116 H 0 0 0 0 0 0 -1.5989 2.8059 -0.1679 H 0 0 0 0 0 0 -6.3987 -0.1735 -0.0500 H 0 0 0 0 0 0 6.6061 0.9596 0.4875 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00041692 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 27.3815 > 0.000142935 > 1 $$$$ ZINC03833887 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1162 -2.6417 -0.9316 C 0 0 0 0 0 0 1.7157 -1.9298 0.2979 C 0 0 1 0 0 0 3.1609 -2.3888 0.4769 C 0 0 0 0 0 0 4.2265 -1.5776 0.3633 C 0 0 0 0 0 0 4.0506 -0.1857 0.0101 C 0 0 0 0 0 0 5.0295 0.7003 0.2778 C 0 0 0 0 0 0 4.8938 2.1974 0.0838 C 0 0 0 0 0 0 3.4179 2.6159 0.0128 C 0 0 0 0 0 0 2.6680 1.7307 -0.9863 C 0 0 0 0 0 0 2.7192 0.2216 -0.6244 C 0 0 2 0 0 0 1.5864 -0.3667 0.2651 C 0 0 1 0 0 0 0.1569 0.1234 -0.0785 C 0 0 0 0 0 0 -0.9400 -0.4076 0.8654 C 0 0 0 0 0 0 -2.3295 0.1717 0.5496 C 0 0 2 0 0 0 -3.3667 -0.2190 1.6106 C 0 0 0 0 0 0 -4.7261 0.3629 1.2256 C 0 0 2 0 0 0 -5.1177 -0.0651 -0.1994 C 0 0 0 0 0 0 -3.9768 -0.1458 -1.2305 C 0 0 0 0 0 0 -4.2417 -0.2068 -2.4284 O 0 0 0 0 0 0 -2.7142 -0.2735 -0.7491 O 0 0 0 0 0 0 -4.6954 1.7738 1.3597 O 0 0 0 0 0 0 1.6049 -2.3313 -1.8550 H 0 0 0 0 0 0 1.2325 -3.7228 -0.8509 H 0 0 0 0 0 0 0.0498 -2.4498 -1.0437 H 0 0 0 0 0 0 1.1825 -2.2883 1.1789 H 0 0 0 0 0 0 3.3105 -3.4301 0.7238 H 0 0 0 0 0 0 5.2184 -1.9775 0.5169 H 0 0 0 0 0 0 5.9608 0.3629 0.7095 H 0 0 0 0 0 0 5.3814 2.7110 0.9129 H 0 0 0 0 0 0 5.4244 2.4816 -0.8256 H 0 0 0 0 0 0 2.9551 2.5270 0.9968 H 0 0 0 0 0 0 3.3403 3.6649 -0.2753 H 0 0 0 0 0 0 3.1522 1.8569 -1.9559 H 0 0 0 0 0 0 1.6564 2.0952 -1.1460 H 0 0 0 0 0 0 2.6654 -0.2976 -1.5819 H 0 0 0 0 0 0 1.7841 -0.0105 1.2782 H 0 0 0 0 0 0 -0.0831 -0.1146 -1.1154 H 0 0 0 0 0 0 0.1174 1.2084 -0.0042 H 0 0 0 0 0 0 -0.6710 -0.1509 1.8906 H 0 0 0 0 0 0 -0.9922 -1.4950 0.8262 H 0 0 0 0 0 0 -2.2552 1.2598 0.5199 H 0 0 0 0 0 0 -3.0644 0.1424 2.5944 H 0 0 0 0 0 0 -3.4329 -1.3056 1.6823 H 0 0 0 0 0 0 -5.4767 -0.0097 1.9240 H 0 0 0 0 0 0 -5.5425 -1.0679 -0.1548 H 0 0 0 0 0 0 -5.9060 0.5763 -0.5930 H 0 0 0 0 0 0 -5.5658 2.1242 1.2310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 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 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 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 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 20 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 21 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 2 0 0 0 18 20 1 0 0 0 21 47 1 0 0 0 M END > ZINC03833887 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_3_1_25 > 10_R_5_11_9_35 > 11_S_10_2_12_36 > 14_R_20_15_13_41 > 16_R_21_17_15_44 > 29.602 > 7.40692e-05 > 1 $$$$ ZINC03833888 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9807 2.3760 -1.7455 C 0 0 0 0 0 0 -1.5875 2.0926 -0.3563 C 0 0 1 0 0 0 -3.0193 2.6240 -0.3252 C 0 0 0 0 0 0 -4.1015 1.8472 -0.1498 C 0 0 0 0 0 0 -3.9467 0.4146 -0.0284 C 0 0 0 0 0 0 -4.8886 -0.3052 0.6139 C 0 0 0 0 0 0 -4.7547 -1.7794 0.9537 C 0 0 0 0 0 0 -3.3060 -2.2738 0.8020 C 0 0 0 0 0 0 -2.7341 -1.7634 -0.5216 C 0 0 1 0 0 0 -2.6602 -0.2074 -0.5799 C 0 0 2 0 0 0 -1.4935 0.5894 0.0917 C 0 0 1 0 0 0 -0.0659 0.0061 -0.0588 C 0 0 0 0 0 0 1.0351 0.7998 0.6723 C 0 0 0 0 0 0 2.4181 0.1351 0.5638 C 0 0 2 0 0 0 3.4467 0.8069 1.4831 C 0 0 0 0 0 0 4.8019 0.1226 1.3111 C 0 0 2 0 0 0 5.2204 0.1059 -0.1693 C 0 0 0 0 0 0 4.0958 -0.0999 -1.2009 C 0 0 0 0 0 0 4.3806 -0.3894 -2.3604 O 0 0 0 0 0 0 2.8293 0.1789 -0.8009 O 0 0 0 0 0 0 4.7494 -1.1846 1.8573 O 0 0 0 0 0 0 -1.5445 -2.4357 -0.8712 O 0 0 0 0 0 0 -1.4855 1.8115 -2.5292 H 0 0 0 0 0 0 -1.0650 3.4326 -2.0003 H 0 0 0 0 0 0 0.0784 2.1259 -1.7941 H 0 0 0 0 0 0 -1.0394 2.6918 0.3713 H 0 0 0 0 0 0 -3.1421 3.6920 -0.4337 H 0 0 0 0 0 0 -5.0844 2.2953 -0.1240 H 0 0 0 0 0 0 -5.7802 0.1829 0.9821 H 0 0 0 0 0 0 -5.0923 -1.9428 1.9775 H 0 0 0 0 0 0 -5.4244 -2.3438 0.3039 H 0 0 0 0 0 0 -2.6916 -1.9137 1.6287 H 0 0 0 0 0 0 -3.2862 -3.3630 0.8466 H 0 0 0 0 0 0 -3.4418 -2.0618 -1.2979 H 0 0 0 0 0 0 -2.6270 0.0258 -1.6444 H 0 0 0 0 0 0 -1.6944 0.5647 1.1645 H 0 0 0 0 0 0 0.1826 -0.1174 -1.1135 H 0 0 0 0 0 0 -0.0458 -0.9924 0.3733 H 0 0 0 0 0 0 0.7598 0.8835 1.7241 H 0 0 0 0 0 0 1.1022 1.8176 0.2905 H 0 0 0 0 0 0 2.3258 -0.9132 0.8516 H 0 0 0 0 0 0 3.5294 1.8660 1.2347 H 0 0 0 0 0 0 3.1242 0.7530 2.5238 H 0 0 0 0 0 0 5.5484 0.6775 1.8809 H 0 0 0 0 0 0 5.9997 -0.6359 -0.3427 H 0 0 0 0 0 0 5.6661 1.0703 -0.4130 H 0 0 0 0 0 0 5.6126 -1.5732 1.8350 H 0 0 0 0 0 0 -1.7322 -3.3543 -0.9880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 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 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 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 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 20 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 21 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 2 0 0 0 18 20 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC03833888 > 2 > CORINA 3.44 0027 09.01.2008 > 0.93 > 2_S_11_3_1_26 > 9_S_22_10_8_34 > 10_R_9_5_11_35 > 11_S_10_2_12_36 > 14_R_20_15_13_41 > 16_R_21_17_15_44 > 36.3696 > 0.000114177 > 1 $$$$ ZINC03833882 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.6792 -3.6480 -1.3748 C 0 0 0 0 0 0 3.2015 -2.4682 -0.5414 C 0 0 2 0 0 0 2.3199 -2.2320 0.6999 C 0 0 0 0 0 0 2.7258 -0.9424 1.4304 C 0 0 1 0 0 0 2.7131 0.3231 0.5259 C 0 0 2 0 0 0 1.4871 1.2807 0.5917 C 0 0 1 0 0 0 1.8148 2.5980 -0.1858 C 0 0 2 0 0 0 2.5625 2.3458 -1.4939 C 0 0 0 0 0 0 3.1026 1.1635 -1.8403 C 0 0 0 0 0 0 3.0545 0.0355 -0.9330 C 0 0 0 0 0 0 3.3112 -1.2077 -1.3836 C 0 0 0 0 0 0 2.5852 3.6085 0.6789 C 0 0 0 0 0 0 0.1774 0.6234 0.0896 C 0 0 0 0 0 0 -1.1094 1.3588 0.5106 C 0 0 0 0 0 0 -2.3856 0.6709 -0.0061 C 0 0 2 0 0 0 -3.6410 1.5013 0.2922 C 0 0 0 0 0 0 -4.8734 0.7610 -0.2261 C 0 0 2 0 0 0 -4.9319 -0.6660 0.3459 C 0 0 0 0 0 0 -3.5864 -1.3985 0.5000 C 0 0 0 0 0 0 -3.5706 -2.6157 0.6666 O 0 0 0 0 0 0 -2.4700 -0.6311 0.5698 O 0 0 0 0 0 0 -4.8684 0.7585 -1.6438 O 0 0 0 0 0 0 1.9677 -0.7635 2.6106 O 0 0 0 0 0 0 1.6782 -3.4496 -1.7604 H 0 0 0 0 0 0 3.3293 -3.8510 -2.2265 H 0 0 0 0 0 0 2.6290 -4.5594 -0.7781 H 0 0 0 0 0 0 4.2134 -2.7088 -0.2127 H 0 0 0 0 0 0 2.4044 -3.0868 1.3716 H 0 0 0 0 0 0 1.2735 -2.1889 0.4015 H 0 0 0 0 0 0 3.7570 -1.0895 1.7573 H 0 0 0 0 0 0 3.5530 0.9128 0.8947 H 0 0 0 0 0 0 1.3262 1.5375 1.6396 H 0 0 0 0 0 0 0.8833 3.0862 -0.4666 H 0 0 0 0 0 0 2.6293 3.1794 -2.1781 H 0 0 0 0 0 0 3.5989 1.0688 -2.7953 H 0 0 0 0 0 0 3.5709 -1.3524 -2.4228 H 0 0 0 0 0 0 3.5639 3.2280 0.9711 H 0 0 0 0 0 0 2.7433 4.5448 0.1431 H 0 0 0 0 0 0 2.0359 3.8442 1.5909 H 0 0 0 0 0 0 0.2055 0.5024 -0.9937 H 0 0 0 0 0 0 0.1101 -0.3794 0.5027 H 0 0 0 0 0 0 -1.1466 1.4309 1.5984 H 0 0 0 0 0 0 -1.0935 2.3812 0.1370 H 0 0 0 0 0 0 -2.2984 0.5490 -1.0867 H 0 0 0 0 0 0 -3.7291 1.6650 1.3672 H 0 0 0 0 0 0 -3.5685 2.4867 -0.1700 H 0 0 0 0 0 0 -5.7653 1.3035 0.0903 H 0 0 0 0 0 0 -5.3557 -0.6195 1.3490 H 0 0 0 0 0 0 -5.6098 -1.2890 -0.2371 H 0 0 0 0 0 0 -5.6837 0.3979 -1.9632 H 0 0 0 0 0 0 2.0137 -1.5537 3.1267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 12 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 9 35 1 0 0 0 10 11 2 0 0 0 11 36 1 0 0 0 12 37 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 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 22 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 2 0 0 0 19 21 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 M END > ZINC03833882 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_11_3_1_27 > 4_S_23_5_3_30 > 5_R_4_10_6_31 > 6_R_5_7_13_32 > 7_S_6_8_12_33 > 15_R_21_16_14_44 > 17_R_22_18_16_47 > 33.8811 > 9.73108e-05 > 1 $$$$ ZINC01320014 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.5965 5.1903 -0.3067 C 0 0 0 0 0 0 -2.1845 4.0006 0.5734 C 0 0 0 0 0 0 -2.3771 2.6259 -0.1073 C 0 0 1 0 0 0 -1.4219 2.4256 -1.3012 C 0 0 0 0 0 0 -2.2261 1.4628 0.8845 C 0 0 0 0 0 0 -1.7141 1.6099 1.9953 O 0 0 0 0 0 0 -2.6735 0.2991 0.3781 O 0 0 0 0 0 0 -2.4609 -0.9284 1.0696 C 0 0 1 0 0 0 -3.7452 -1.3279 1.8245 C 0 0 0 0 0 0 -4.6975 -2.1841 0.9892 C 0 0 0 0 0 0 -3.9484 -3.3705 0.4319 C 0 0 0 0 0 0 -2.6708 -3.2962 0.0187 C 0 0 0 0 0 0 -1.9106 -1.9654 0.0355 C 0 0 2 0 0 0 -0.3720 -2.1892 0.1351 C 0 0 1 0 0 0 0.1228 -3.2271 -0.9191 C 0 0 1 0 0 0 -0.7585 -4.4635 -0.9432 C 0 0 0 0 0 0 -2.0288 -4.4831 -0.5110 C 0 0 0 0 0 0 0.2443 -2.6720 -2.3519 C 0 0 0 0 0 0 0.4294 -0.8621 0.0918 C 0 0 0 0 0 0 1.9529 -1.0005 0.2621 C 0 0 0 0 0 0 2.6425 0.3698 0.3810 C 0 0 1 0 0 0 4.1418 0.2417 0.6750 C 0 0 0 0 0 0 4.7312 1.6478 0.7263 C 0 0 2 0 0 0 4.5123 2.3479 -0.6198 C 0 0 0 0 0 0 3.0808 2.2214 -1.1683 C 0 0 0 0 0 0 2.6495 3.0519 -1.9632 O 0 0 0 0 0 0 2.3858 1.1096 -0.8135 O 0 0 0 0 0 0 6.1153 1.5611 1.0124 O 0 0 0 0 0 0 -1.9659 5.2741 -1.1919 H 0 0 0 0 0 0 -3.6315 5.0986 -0.6370 H 0 0 0 0 0 0 -2.5070 6.1266 0.2447 H 0 0 0 0 0 0 -2.7738 4.0357 1.4915 H 0 0 0 0 0 0 -1.1445 4.1186 0.8818 H 0 0 0 0 0 0 -3.4016 2.5707 -0.4763 H 0 0 0 0 0 0 -1.6165 3.1468 -2.0938 H 0 0 0 0 0 0 -0.3791 2.5362 -0.9995 H 0 0 0 0 0 0 -1.5310 1.4342 -1.7429 H 0 0 0 0 0 0 -1.7047 -0.7940 1.8433 H 0 0 0 0 0 0 -4.2550 -0.4463 2.2149 H 0 0 0 0 0 0 -3.4526 -1.9088 2.7003 H 0 0 0 0 0 0 -5.1253 -1.6087 0.1673 H 0 0 0 0 0 0 -5.5237 -2.5345 1.6084 H 0 0 0 0 0 0 -4.4964 -4.3000 0.3653 H 0 0 0 0 0 0 -2.1071 -1.5577 -0.9572 H 0 0 0 0 0 0 -0.1932 -2.6315 1.1169 H 0 0 0 0 0 0 1.1105 -3.5707 -0.6093 H 0 0 0 0 0 0 -0.3187 -5.3644 -1.3470 H 0 0 0 0 0 0 -2.5822 -5.4093 -0.5726 H 0 0 0 0 0 0 0.9612 -1.8548 -2.4216 H 0 0 0 0 0 0 0.5826 -3.4453 -3.0421 H 0 0 0 0 0 0 -0.7131 -2.3035 -2.7208 H 0 0 0 0 0 0 0.0964 -0.2064 0.8927 H 0 0 0 0 0 0 0.2034 -0.3259 -0.8305 H 0 0 0 0 0 0 2.1592 -1.5852 1.1592 H 0 0 0 0 0 0 2.3854 -1.5522 -0.5723 H 0 0 0 0 0 0 2.1809 0.9178 1.2038 H 0 0 0 0 0 0 4.2984 -0.2711 1.6250 H 0 0 0 0 0 0 4.6350 -0.3545 -0.0945 H 0 0 0 0 0 0 4.2486 2.2199 1.5211 H 0 0 0 0 0 0 4.7675 3.4050 -0.5474 H 0 0 0 0 0 0 5.1753 1.9166 -1.3700 H 0 0 0 0 0 0 6.4678 2.4311 1.1361 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 5 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 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 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 62 1 0 0 0 M END > ZINC01320014 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_5_2_4_34 > 8_S_7_13_9_38 > 13_S_8_12_14_44 > 14_R_13_15_19_45 > 15_R_14_16_18_46 > 21_S_27_22_20_56 > 23_R_28_24_22_59 > 29.1314 > 0.000117928 > 1 $$$$ ZINC03833876 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -2.7236 -3.6814 1.3221 C 0 0 0 0 0 0 -1.2188 -3.4177 1.4799 C 0 0 0 0 0 0 -0.5255 -2.9728 0.1724 C 0 0 2 0 0 0 -0.5230 -4.0777 -0.9012 C 0 0 0 0 0 0 0.9024 -2.4612 0.4176 C 0 0 0 0 0 0 1.5024 -2.6617 1.4742 O 0 0 0 0 0 0 1.3866 -1.7830 -0.6391 O 0 0 0 0 0 0 2.6718 -1.1812 -0.5849 C 0 0 1 0 0 0 3.3015 -1.1322 -1.9780 C 0 0 0 0 0 0 4.7951 -0.7899 -1.8495 C 0 0 0 0 0 0 5.0262 0.3809 -0.9107 C 0 0 0 0 0 0 4.1031 0.8569 -0.0515 C 0 0 0 0 0 0 2.7355 0.1978 0.1431 C 0 0 1 0 0 0 1.6870 1.3233 -0.1402 C 0 0 2 0 0 0 1.8719 2.4591 0.9274 C 0 0 2 0 0 0 3.3419 2.8065 1.1559 C 0 0 0 0 0 0 4.3657 2.0764 0.6809 C 0 0 0 0 0 0 1.2123 2.1584 2.2888 C 0 0 0 0 0 0 0.2119 0.8805 -0.3002 C 0 0 0 0 0 0 -0.7821 2.0157 -0.6108 C 0 0 0 0 0 0 -2.2007 1.4904 -0.8908 C 0 0 2 0 0 0 -3.1456 2.6079 -1.3508 C 0 0 0 0 0 0 -4.5378 2.0244 -1.5876 C 0 0 2 0 0 0 -5.0357 1.2795 -0.3368 C 0 0 0 0 0 0 -3.9793 0.4917 0.4597 C 0 0 0 0 0 0 -4.3379 -0.3371 1.2921 O 0 0 0 0 0 0 -2.6809 0.8467 0.2875 O 0 0 0 0 0 0 -4.5128 1.1794 -2.7256 O 0 0 0 0 0 0 -2.9199 -4.5281 0.6650 H 0 0 0 0 0 0 -3.2351 -2.8101 0.9124 H 0 0 0 0 0 0 -3.1791 -3.9044 2.2872 H 0 0 0 0 0 0 -1.0891 -2.6416 2.2367 H 0 0 0 0 0 0 -0.7302 -4.3083 1.8777 H 0 0 0 0 0 0 -1.0780 -2.1190 -0.2217 H 0 0 0 0 0 0 -1.5355 -4.3207 -1.2211 H 0 0 0 0 0 0 0.0259 -3.7710 -1.7924 H 0 0 0 0 0 0 -0.0611 -4.9913 -0.5256 H 0 0 0 0 0 0 3.3096 -1.8608 -0.0155 H 0 0 0 0 0 0 3.1862 -2.0914 -2.4836 H 0 0 0 0 0 0 2.7869 -0.3890 -2.5883 H 0 0 0 0 0 0 5.3545 -1.6473 -1.4735 H 0 0 0 0 0 0 5.2028 -0.5488 -2.8316 H 0 0 0 0 0 0 5.9807 0.8794 -1.0063 H 0 0 0 0 0 0 2.6577 -0.0519 1.2014 H 0 0 0 0 0 0 1.9584 1.7509 -1.1076 H 0 0 0 0 0 0 1.4145 3.3666 0.5320 H 0 0 0 0 0 0 3.5458 3.7055 1.7199 H 0 0 0 0 0 0 5.3817 2.3913 0.8713 H 0 0 0 0 0 0 1.6308 1.2657 2.7535 H 0 0 0 0 0 0 1.3608 2.9846 2.9845 H 0 0 0 0 0 0 0.1366 2.0087 2.2061 H 0 0 0 0 0 0 0.1401 0.1920 -1.1398 H 0 0 0 0 0 0 -0.1120 0.3291 0.5830 H 0 0 0 0 0 0 -0.8225 2.7313 0.2095 H 0 0 0 0 0 0 -0.4261 2.5658 -1.4825 H 0 0 0 0 0 0 -2.1434 0.7376 -1.6785 H 0 0 0 0 0 0 -3.1929 3.3899 -0.5915 H 0 0 0 0 0 0 -2.7708 3.0770 -2.2615 H 0 0 0 0 0 0 -5.2265 2.8410 -1.8088 H 0 0 0 0 0 0 -5.4430 2.0105 0.3617 H 0 0 0 0 0 0 -5.8606 0.6127 -0.5866 H 0 0 0 0 0 0 -5.3952 0.9114 -2.9415 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 5 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 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 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 62 1 0 0 0 M END > ZINC03833876 > 2 > CORINA 3.44 0027 09.01.2008 > 0.92 > 3_S_5_2_4_34 > 8_S_7_13_9_38 > 13_R_8_12_14_44 > 14_S_13_15_19_45 > 15_S_14_16_18_46 > 21_R_27_22_20_56 > 23_R_28_24_22_59 > 33.5921 > 6.93509e-05 > 1 $$$$ ZINC03812841 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 2.8259 3.7547 1.4657 C 0 0 0 0 0 0 1.3512 3.4058 1.7157 C 0 0 0 0 0 0 0.5865 2.9882 0.4394 C 0 0 2 0 0 0 0.4505 4.1420 -0.5725 C 0 0 0 0 0 0 -0.7924 2.3901 0.7583 C 0 0 0 0 0 0 -1.3207 2.5040 1.8649 O 0 0 0 0 0 0 -1.3208 1.7425 -0.2963 O 0 0 0 0 0 0 -2.5670 1.0708 -0.1821 C 0 0 1 0 0 0 -3.2970 1.0560 -1.5263 C 0 0 0 0 0 0 -4.7646 0.6348 -1.3147 C 0 0 2 0 0 0 -4.8608 -0.5884 -0.4149 C 0 0 0 0 0 0 -3.8502 -1.0615 0.3418 C 0 0 0 0 0 0 -2.5049 -0.3447 0.4691 C 0 0 1 0 0 0 -1.4304 -1.3972 0.0408 C 0 0 2 0 0 0 -1.4751 -2.5967 1.0523 C 0 0 2 0 0 0 -2.9041 -3.0309 1.3737 C 0 0 0 0 0 0 -3.9958 -2.3301 1.0218 C 0 0 0 0 0 0 -0.7232 -2.3359 2.3734 C 0 0 0 0 0 0 0.0041 -0.8699 -0.2073 C 0 0 0 0 0 0 1.0228 -1.9333 -0.6594 C 0 0 0 0 0 0 2.3868 -1.3201 -1.0204 C 0 0 2 0 0 0 3.3442 -2.3608 -1.6148 C 0 0 0 0 0 0 4.6825 -1.6931 -1.9279 C 0 0 2 0 0 0 5.2438 -0.9879 -0.6810 C 0 0 0 0 0 0 4.2187 -0.2989 0.2386 C 0 0 0 0 0 0 4.6031 0.5046 1.0842 O 0 0 0 0 0 0 2.9296 -0.7134 0.1503 O 0 0 0 0 0 0 4.5237 -0.7934 -3.0119 O 0 0 0 0 0 0 -5.4731 0.3958 -2.6560 C 0 0 0 0 0 0 3.3479 2.9312 0.9778 H 0 0 0 0 0 0 2.9323 4.6402 0.8397 H 0 0 0 0 0 0 3.3391 3.9559 2.4063 H 0 0 0 0 0 0 0.8503 4.2498 2.1921 H 0 0 0 0 0 0 1.3151 2.5889 2.4390 H 0 0 0 0 0 0 1.1501 2.1850 -0.0368 H 0 0 0 0 0 0 -0.1461 3.8499 -1.4376 H 0 0 0 0 0 0 -0.0277 5.0104 -0.1183 H 0 0 0 0 0 0 1.4235 4.4539 -0.9499 H 0 0 0 0 0 0 -3.1931 1.6845 0.4689 H 0 0 0 0 0 0 -2.7887 0.3738 -2.2089 H 0 0 0 0 0 0 -3.2607 2.0451 -1.9843 H 0 0 0 0 0 0 -5.2874 1.4398 -0.7957 H 0 0 0 0 0 0 -5.7899 -1.1389 -0.4640 H 0 0 0 0 0 0 -2.3550 -0.1481 1.5309 H 0 0 0 0 0 0 -1.7579 -1.7858 -0.9257 H 0 0 0 0 0 0 -1.0085 -3.4568 0.5709 H 0 0 0 0 0 0 -3.0197 -3.9679 1.8995 H 0 0 0 0 0 0 -4.9774 -2.7064 1.2719 H 0 0 0 0 0 0 -1.1447 -1.4922 2.9199 H 0 0 0 0 0 0 -0.7760 -3.2048 3.0298 H 0 0 0 0 0 0 0.3341 -2.1265 2.2162 H 0 0 0 0 0 0 -0.0252 -0.1343 -1.0087 H 0 0 0 0 0 0 0.3713 -0.3506 0.6784 H 0 0 0 0 0 0 1.1644 -2.6880 0.1133 H 0 0 0 0 0 0 0.6237 -2.4547 -1.5301 H 0 0 0 0 0 0 2.2291 -0.5318 -1.7581 H 0 0 0 0 0 0 3.4913 -3.1772 -0.9062 H 0 0 0 0 0 0 2.9197 -2.8017 -2.5178 H 0 0 0 0 0 0 5.3898 -2.4596 -2.2475 H 0 0 0 0 0 0 5.7417 -1.7310 -0.0582 H 0 0 0 0 0 0 6.0122 -0.2664 -0.9578 H 0 0 0 0 0 0 5.3714 -0.4683 -3.2815 H 0 0 0 0 0 0 -5.0134 -0.4249 -3.2081 H 0 0 0 0 0 0 -6.5255 0.1502 -2.5100 H 0 0 0 0 0 0 -5.4303 1.2848 -3.2863 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 5 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 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 11 1 0 0 0 10 29 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 M END > ZINC03812841 > 2 > CORINA 3.44 0027 09.01.2008 > 0.92 > 3_S_5_2_4_35 > 8_S_7_13_9_39 > 10_R_11_9_29_42 > 13_R_8_12_14_44 > 14_S_13_15_19_45 > 15_S_14_16_18_46 > 21_R_27_22_20_56 > 23_R_28_24_22_59 > 34.2721 > 6.02336e-05 > 1 $$$$ ZINC03833873 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 3.8658 -5.4171 1.7512 C 0 0 0 0 0 0 3.1915 -4.5773 0.6558 C 0 0 0 0 0 0 3.4462 -3.0579 0.7886 C 0 0 1 0 0 0 4.9237 -2.6873 0.5530 C 0 0 0 0 0 0 2.5354 -2.2337 -0.1352 C 0 0 0 0 0 0 1.8811 -2.7480 -1.0430 O 0 0 0 0 0 0 2.5653 -0.9216 0.1583 O 0 0 0 0 0 0 1.7861 0.0114 -0.5865 C 0 0 2 0 0 0 2.6033 0.4900 -1.7983 C 0 0 0 0 0 0 3.8806 1.2319 -1.3644 C 0 0 2 0 0 0 3.5525 2.2824 -0.3202 C 0 0 0 0 0 0 2.4248 2.2966 0.4167 C 0 0 0 0 0 0 1.3843 1.1734 0.3695 C 0 0 1 0 0 0 -0.0094 1.8377 0.1624 C 0 0 2 0 0 0 -0.3026 2.8132 1.3560 C 0 0 2 0 0 0 0.9106 3.6601 1.7272 C 0 0 0 0 0 0 2.1549 3.4280 1.2774 C 0 0 0 0 0 0 -0.8298 2.1197 2.6287 C 0 0 0 0 0 0 -1.1767 0.8532 -0.1132 C 0 0 0 0 0 0 -2.5302 1.5350 -0.3969 C 0 0 0 0 0 0 -3.6462 0.5276 -0.7224 C 0 0 2 0 0 0 -4.9281 1.2254 -1.1953 C 0 0 0 0 0 0 -5.9990 0.1726 -1.4774 C 0 0 2 0 0 0 -6.2112 -0.7321 -0.2509 C 0 0 0 0 0 0 -4.9579 -1.0798 0.5739 C 0 0 0 0 0 0 -5.0042 -1.9906 1.3967 O 0 0 0 0 0 0 -3.8801 -0.2658 0.4385 O 0 0 0 0 0 0 -5.6370 -0.5759 -2.6255 O 0 0 0 0 0 0 4.6003 1.8514 -2.5714 C 0 0 0 0 0 0 3.5952 -6.4685 1.6509 H 0 0 0 0 0 0 4.9525 -5.3552 1.6965 H 0 0 0 0 0 0 3.5582 -5.0905 2.7450 H 0 0 0 0 0 0 2.1175 -4.7685 0.6944 H 0 0 0 0 0 0 3.5198 -4.9241 -0.3253 H 0 0 0 0 0 0 3.1795 -2.7601 1.8030 H 0 0 0 0 0 0 5.2644 -3.0275 -0.4254 H 0 0 0 0 0 0 5.0804 -1.6089 0.6007 H 0 0 0 0 0 0 5.5704 -3.1337 1.3072 H 0 0 0 0 0 0 0.9003 -0.5088 -0.9405 H 0 0 0 0 0 0 2.8564 -0.3553 -2.4395 H 0 0 0 0 0 0 1.9776 1.1501 -2.4003 H 0 0 0 0 0 0 4.5625 0.5224 -0.8934 H 0 0 0 0 0 0 4.2580 3.0964 -0.2306 H 0 0 0 0 0 0 1.3612 0.7380 1.3691 H 0 0 0 0 0 0 0.0806 2.4510 -0.7364 H 0 0 0 0 0 0 -1.0637 3.5216 1.0273 H 0 0 0 0 0 0 0.7317 4.4999 2.3834 H 0 0 0 0 0 0 2.9591 4.0830 1.5810 H 0 0 0 0 0 0 -1.0128 2.8462 3.4209 H 0 0 0 0 0 0 -1.7721 1.5998 2.4600 H 0 0 0 0 0 0 -0.1174 1.3914 3.0162 H 0 0 0 0 0 0 -0.9585 0.2543 -0.9949 H 0 0 0 0 0 0 -1.2719 0.1442 0.7101 H 0 0 0 0 0 0 -2.8437 2.1465 0.4484 H 0 0 0 0 0 0 -2.4069 2.2170 -1.2389 H 0 0 0 0 0 0 -3.2977 -0.1357 -1.5154 H 0 0 0 0 0 0 -5.2784 1.9182 -0.4288 H 0 0 0 0 0 0 -4.7350 1.8188 -2.0900 H 0 0 0 0 0 0 -6.9370 0.6797 -1.7075 H 0 0 0 0 0 0 -6.8835 -0.2243 0.4406 H 0 0 0 0 0 0 -6.7157 -1.6556 -0.5341 H 0 0 0 0 0 0 -6.3449 -1.1590 -2.8617 H 0 0 0 0 0 0 3.9781 2.5974 -3.0672 H 0 0 0 0 0 0 5.5289 2.3382 -2.2714 H 0 0 0 0 0 0 4.8556 1.0892 -3.3084 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 5 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 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 11 1 0 0 0 10 29 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 M END > ZINC03833873 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_5_2_4_35 > 8_R_7_13_9_39 > 10_R_11_9_29_42 > 13_R_8_12_14_44 > 14_S_13_15_19_45 > 15_S_14_16_18_46 > 21_R_27_22_20_56 > 23_R_28_24_22_59 > 33.4693 > 6.72928e-05 > 1 $$$$ ZINC03833879 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.2520 0.5363 -3.1263 C 0 0 0 0 0 0 -1.7406 0.4456 -2.8632 C 0 0 2 0 0 0 -1.3611 -0.5591 -1.7579 C 0 0 0 0 0 0 -1.5554 -0.0262 -0.3251 C 0 0 1 0 0 0 -0.9984 1.4099 -0.0974 C 0 0 1 0 0 0 0.2498 1.4848 0.8194 C 0 0 2 0 0 0 0.5626 2.9747 1.1652 C 0 0 1 0 0 0 0.4215 3.8982 -0.0426 C 0 0 0 0 0 0 -0.1661 3.5444 -1.2002 C 0 0 0 0 0 0 -0.7726 2.2374 -1.3592 C 0 0 0 0 0 0 -1.1488 1.8116 -2.5790 C 0 0 0 0 0 0 -0.2887 3.4930 2.3351 C 0 0 0 0 0 0 1.4796 0.7675 0.2081 C 0 0 0 0 0 0 2.5658 0.3965 1.2357 C 0 0 0 0 0 0 3.7735 -0.3118 0.5973 C 0 0 1 0 0 0 4.9065 -0.5338 1.6079 C 0 0 0 0 0 0 6.0635 -1.2566 0.9194 C 0 0 1 0 0 0 5.5750 -2.5537 0.2512 C 0 0 0 0 0 0 4.1815 -2.5057 -0.4019 C 0 0 0 0 0 0 3.8468 -3.3856 -1.1910 O 0 0 0 0 0 0 3.3293 -1.5422 0.0302 O 0 0 0 0 0 0 6.6810 -0.3863 -0.0139 O 0 0 0 0 0 0 -2.9466 -0.0695 -0.0280 O 0 0 0 0 0 0 -3.3734 -0.3426 1.2158 C 0 0 0 0 0 0 -2.6593 -0.5133 2.2042 O 0 0 0 0 0 0 -4.8981 -0.3948 1.3183 C 0 0 0 0 0 0 -5.5110 -1.7267 0.8369 C 0 0 1 0 0 0 -6.9484 -1.9114 1.3383 C 0 0 0 0 0 0 -5.5445 -1.8057 -0.5763 O 0 0 0 0 0 0 -3.4631 1.1665 -3.9906 H 0 0 0 0 0 0 -3.6763 -0.4485 -3.3251 H 0 0 0 0 0 0 -3.7837 0.9597 -2.2743 H 0 0 0 0 0 0 -1.2744 0.0899 -3.7830 H 0 0 0 0 0 0 -0.3085 -0.8124 -1.8846 H 0 0 0 0 0 0 -1.8994 -1.4989 -1.8883 H 0 0 0 0 0 0 -1.0436 -0.7189 0.3453 H 0 0 0 0 0 0 -1.7817 1.9524 0.4321 H 0 0 0 0 0 0 -0.0002 0.9583 1.7424 H 0 0 0 0 0 0 1.6013 3.0532 1.4833 H 0 0 0 0 0 0 0.8450 4.8874 0.0557 H 0 0 0 0 0 0 -0.2075 4.2594 -2.0092 H 0 0 0 0 0 0 -0.9964 2.4464 -3.4404 H 0 0 0 0 0 0 -1.3509 3.5025 2.0906 H 0 0 0 0 0 0 -0.1590 2.8717 3.2217 H 0 0 0 0 0 0 -0.0057 4.5104 2.6065 H 0 0 0 0 0 0 1.1603 -0.1560 -0.2707 H 0 0 0 0 0 0 1.9115 1.3756 -0.5877 H 0 0 0 0 0 0 2.9178 1.2943 1.7418 H 0 0 0 0 0 0 2.1353 -0.2411 2.0090 H 0 0 0 0 0 0 4.1496 0.3110 -0.2158 H 0 0 0 0 0 0 5.2455 0.4175 2.0203 H 0 0 0 0 0 0 4.5427 -1.1277 2.4477 H 0 0 0 0 0 0 6.8146 -1.5082 1.6694 H 0 0 0 0 0 0 6.2986 -2.9068 -0.4832 H 0 0 0 0 0 0 5.5151 -3.3329 1.0110 H 0 0 0 0 0 0 7.4643 -0.7932 -0.3569 H 0 0 0 0 0 0 -5.3257 0.4509 0.7807 H 0 0 0 0 0 0 -5.1428 -0.2467 2.3703 H 0 0 0 0 0 0 -4.9061 -2.5581 1.2048 H 0 0 0 0 0 0 -7.6058 -1.1155 0.9871 H 0 0 0 0 0 0 -6.9838 -1.9137 2.4283 H 0 0 0 0 0 0 -7.3624 -2.8619 0.9987 H 0 0 0 0 0 0 -6.0146 -1.0639 -0.9259 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 11 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 23 1 0 0 0 4 36 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 12 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 2 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 21 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 56 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 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 M END > ZINC03833879 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_11_3_1_33 > 4_S_23_5_3_36 > 5_S_4_10_6_37 > 6_S_5_7_13_38 > 7_R_6_8_12_39 > 15_S_21_16_14_50 > 17_S_22_18_16_53 > 27_R_29_26_28_59 > 35.9924 > 8.6108e-05 > 1 $$$$ ZINC03833883 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -2.8279 -4.9770 1.2395 C 0 0 0 0 0 0 -3.4812 -3.6270 0.9065 C 0 0 0 0 0 0 -2.5930 -2.7000 0.0450 C 0 0 1 0 0 0 -2.3620 -3.2585 -1.3731 C 0 0 0 0 0 0 -3.1418 -1.2653 -0.0225 C 0 0 0 0 0 0 -4.2595 -0.9654 0.3976 O 0 0 0 0 0 0 -2.2673 -0.4161 -0.5838 O 0 0 0 0 0 0 -2.5627 0.9718 -0.6834 C 0 0 2 0 0 0 -3.2008 1.2292 -2.0720 C 0 0 0 0 0 0 -3.1201 2.6825 -2.5150 C 0 0 0 0 0 0 -2.3661 3.6090 -1.8989 C 0 0 0 0 0 0 -1.5382 3.2617 -0.7601 C 0 0 0 0 0 0 -1.0148 4.2411 0.0002 C 0 0 0 0 0 0 -0.2439 3.9989 1.2770 C 0 0 1 0 0 0 -0.5941 2.6186 1.8639 C 0 0 1 0 0 0 -0.4912 1.4651 0.8301 C 0 0 1 0 0 0 -1.2584 1.7793 -0.4989 C 0 0 1 0 0 0 0.9565 0.9823 0.5517 C 0 0 0 0 0 0 1.0239 -0.4153 -0.0973 C 0 0 0 0 0 0 2.4621 -0.9068 -0.3307 C 0 0 2 0 0 0 2.4911 -2.1906 -1.1709 C 0 0 0 0 0 0 3.9387 -2.6456 -1.3494 C 0 0 2 0 0 0 4.6370 -2.7894 0.0140 C 0 0 0 0 0 0 4.2619 -1.7558 1.0921 C 0 0 0 0 0 0 4.9620 -1.6423 2.0951 O 0 0 0 0 0 0 3.0845 -1.0985 0.9377 O 0 0 0 0 0 0 4.6224 -1.7381 -2.1969 O 0 0 0 0 0 0 0.1098 2.3501 3.2072 C 0 0 0 0 0 0 1.1426 4.1399 1.0460 O 0 0 0 0 0 0 -3.4653 -5.5582 1.9064 H 0 0 0 0 0 0 -2.6618 -5.5774 0.3453 H 0 0 0 0 0 0 -1.8680 -4.8393 1.7380 H 0 0 0 0 0 0 -3.7221 -3.1268 1.8464 H 0 0 0 0 0 0 -4.4362 -3.7957 0.4065 H 0 0 0 0 0 0 -1.6236 -2.6159 0.5367 H 0 0 0 0 0 0 -3.3081 -3.4312 -1.8874 H 0 0 0 0 0 0 -1.7731 -2.5745 -1.9855 H 0 0 0 0 0 0 -1.8194 -4.2025 -1.3447 H 0 0 0 0 0 0 -3.2582 1.2791 0.0999 H 0 0 0 0 0 0 -2.6968 0.6321 -2.8328 H 0 0 0 0 0 0 -4.2436 0.9105 -2.0613 H 0 0 0 0 0 0 -3.7068 2.9571 -3.3798 H 0 0 0 0 0 0 -2.3649 4.6213 -2.2784 H 0 0 0 0 0 0 -1.2140 5.2748 -0.2424 H 0 0 0 0 0 0 -0.5447 4.7629 1.9958 H 0 0 0 0 0 0 -1.6558 2.6716 2.1136 H 0 0 0 0 0 0 -0.9838 0.6227 1.3162 H 0 0 0 0 0 0 -0.6124 1.4980 -1.3304 H 0 0 0 0 0 0 1.4791 1.7096 -0.0707 H 0 0 0 0 0 0 1.5207 0.9354 1.4812 H 0 0 0 0 0 0 0.4910 -1.1354 0.5244 H 0 0 0 0 0 0 0.5041 -0.4005 -1.0544 H 0 0 0 0 0 0 3.0144 -0.1294 -0.8607 H 0 0 0 0 0 0 1.9126 -2.9711 -0.6747 H 0 0 0 0 0 0 2.0238 -2.0242 -2.1425 H 0 0 0 0 0 0 3.9414 -3.6150 -1.8496 H 0 0 0 0 0 0 5.7201 -2.7991 -0.1052 H 0 0 0 0 0 0 4.3739 -3.7592 0.4362 H 0 0 0 0 0 0 5.4893 -2.0696 -2.3843 H 0 0 0 0 0 0 -0.1821 3.0904 3.9519 H 0 0 0 0 0 0 -0.1482 1.3668 3.6004 H 0 0 0 0 0 0 1.1948 2.4025 3.1167 H 0 0 0 0 0 0 1.3383 5.0465 0.8675 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 5 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 17 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 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 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 29 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 18 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 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 M END > ZINC03833883 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_5_2_4_35 > 8_R_7_17_9_39 > 14_S_29_15_13_45 > 15_R_14_16_28_46 > 16_R_15_17_18_47 > 17_R_8_12_16_48 > 20_R_26_21_19_53 > 22_R_27_23_21_56 > 32.4361 > 0.000102262 > 1 $$$$ ZINC03833890 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 -3.1744 3.0169 -1.4742 C 0 0 0 0 0 0 -1.6666 2.9527 -1.7596 C 0 0 0 0 0 0 -0.8116 2.7415 -0.4906 C 0 0 2 0 0 0 -0.8130 3.9685 0.4393 C 0 0 0 0 0 0 0.6266 2.3115 -0.8170 C 0 0 0 0 0 0 1.1237 2.4567 -1.9343 O 0 0 0 0 0 0 1.2325 1.7490 0.2418 O 0 0 0 0 0 0 2.5234 1.1706 0.1262 C 0 0 1 0 0 0 3.2389 1.2427 1.4768 C 0 0 0 0 0 0 4.7346 0.9267 1.2939 C 0 0 2 0 0 0 4.9265 -0.3177 0.4425 C 0 0 0 0 0 0 3.9650 -0.8829 -0.3149 C 0 0 0 0 0 0 2.5769 -0.2622 -0.4988 C 0 0 1 0 0 0 1.5512 -1.3775 -0.0974 C 0 0 2 0 0 0 1.7282 -2.6010 -1.0662 C 0 0 2 0 0 0 3.1943 -2.9441 -1.3146 C 0 0 0 0 0 0 4.2196 -2.1585 -0.9469 C 0 0 0 0 0 0 1.0216 -2.4375 -2.4276 C 0 0 0 0 0 0 0.0725 -0.9354 0.0312 C 0 0 0 0 0 0 -0.9345 -2.0175 0.4644 C 0 0 0 0 0 0 -2.3822 -1.4933 0.4299 C 0 0 1 0 0 0 -3.4058 -2.5725 0.8033 C 0 0 0 0 0 0 -4.8122 -1.9758 0.7314 C 0 0 1 0 0 0 -4.9119 -0.6984 1.5854 C 0 0 0 0 0 0 -3.6734 0.2161 1.5935 C 0 0 0 0 0 0 -3.7706 1.3791 1.9769 O 0 0 0 0 0 0 -2.4862 -0.3614 1.2901 O 0 0 0 0 0 0 -5.1524 -1.7258 -0.6219 O 0 0 0 0 0 0 5.4435 0.7888 2.6492 C 0 0 0 0 0 0 -3.5175 2.1145 -0.9669 H 0 0 0 0 0 0 -3.4298 3.8701 -0.8461 H 0 0 0 0 0 0 -3.7404 3.1113 -2.4010 H 0 0 0 0 0 0 -1.3490 3.8602 -2.2751 H 0 0 0 0 0 0 -1.4885 2.1335 -2.4586 H 0 0 0 0 0 0 -1.2438 1.9068 0.0627 H 0 0 0 0 0 0 -0.4827 4.8648 -0.0863 H 0 0 0 0 0 0 -1.8093 4.1585 0.8375 H 0 0 0 0 0 0 -0.1531 3.8223 1.2953 H 0 0 0 0 0 0 3.0986 1.8214 -0.5356 H 0 0 0 0 0 0 3.1242 2.2372 1.9096 H 0 0 0 0 0 0 2.7739 0.5421 2.1717 H 0 0 0 0 0 0 5.2024 1.7488 0.7498 H 0 0 0 0 0 0 5.8888 -0.8028 0.5279 H 0 0 0 0 0 0 2.4527 -0.0933 -1.5687 H 0 0 0 0 0 0 1.8414 -1.7130 0.9003 H 0 0 0 0 0 0 1.3048 -3.4783 -0.5764 H 0 0 0 0 0 0 3.3956 -3.8872 -1.8024 H 0 0 0 0 0 0 5.2332 -2.4756 -1.1465 H 0 0 0 0 0 0 1.1833 -3.3122 -3.0581 H 0 0 0 0 0 0 1.3943 -1.5713 -2.9745 H 0 0 0 0 0 0 -0.0565 -2.3220 -2.3261 H 0 0 0 0 0 0 0.0080 -0.1739 0.8040 H 0 0 0 0 0 0 -0.2595 -0.4709 -0.8975 H 0 0 0 0 0 0 -0.8716 -2.8833 -0.1929 H 0 0 0 0 0 0 -0.6852 -2.3705 1.4656 H 0 0 0 0 0 0 -2.5944 -1.1512 -0.5844 H 0 0 0 0 0 0 -3.3224 -3.4298 0.1338 H 0 0 0 0 0 0 -3.2060 -2.9400 1.8108 H 0 0 0 0 0 0 -5.5238 -2.7103 1.1110 H 0 0 0 0 0 0 -5.7849 -0.1107 1.3024 H 0 0 0 0 0 0 -5.0693 -0.9877 2.6244 H 0 0 0 0 0 0 -6.0629 -1.4713 -0.6792 H 0 0 0 0 0 0 5.0385 -0.0427 3.2274 H 0 0 0 0 0 0 6.5126 0.6159 2.5216 H 0 0 0 0 0 0 5.3287 1.6944 3.2459 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 5 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 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 11 1 0 0 0 10 29 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 M END > ZINC03833890 > 2 > CORINA 3.44 0027 09.01.2008 > 0.92 > 3_S_5_2_4_35 > 8_S_7_13_9_39 > 10_R_11_9_29_42 > 13_R_8_12_14_44 > 14_S_13_15_19_45 > 15_S_14_16_18_46 > 21_S_27_22_20_56 > 23_S_28_24_22_59 > 34.3188 > 5.57397e-05 > 1 $$$$ ZINC03833878 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 1.9337 -3.6939 -2.2250 C 0 0 0 0 0 0 0.7819 -2.7500 -1.8465 C 0 0 2 0 0 0 1.2538 -1.3132 -1.5478 C 0 0 0 0 0 0 1.8776 -1.2029 -0.1475 C 0 0 2 0 0 0 0.9307 -1.6914 0.9827 C 0 0 1 0 0 0 0.1496 -0.6250 1.8030 C 0 0 2 0 0 0 -0.5268 -1.3116 3.0343 C 0 0 2 0 0 0 -1.1433 -2.6701 2.7062 C 0 0 0 0 0 0 -0.9159 -3.3434 1.5638 C 0 0 0 0 0 0 -0.0101 -2.8175 0.5622 C 0 0 0 0 0 0 -0.0270 -3.3123 -0.6906 C 0 0 0 0 0 0 -1.5009 -0.4097 3.8117 C 0 0 0 0 0 0 -0.7709 0.3211 0.9776 C 0 0 0 0 0 0 -2.0066 -0.3047 0.2994 C 0 0 0 0 0 0 -2.9062 0.7401 -0.3805 C 0 0 1 0 0 0 -4.0048 0.0831 -1.2261 C 0 0 0 0 0 0 -4.8727 1.1708 -1.8571 C 0 0 1 0 0 0 -5.4177 2.1255 -0.7804 C 0 0 0 0 0 0 -4.4715 2.4539 0.3893 C 0 0 0 0 0 0 -4.7208 3.4041 1.1267 O 0 0 0 0 0 0 -3.4557 1.5859 0.6269 O 0 0 0 0 0 0 -4.1252 1.8632 -2.8428 O 0 0 0 0 0 0 2.3330 0.1223 0.1030 O 0 0 0 0 0 0 3.6000 0.4850 -0.1710 C 0 0 0 0 0 0 4.4449 -0.2489 -0.6879 O 0 0 0 0 0 0 3.8655 1.9513 0.2202 C 0 0 1 0 0 0 3.6120 2.1773 1.7271 C 0 0 0 0 0 0 5.2712 2.4125 -0.2098 C 0 0 0 0 0 0 6.1302 2.7348 0.6116 O 0 0 0 0 0 0 5.5588 2.5348 -1.7023 C 0 0 0 0 0 0 2.6355 -3.8250 -1.4008 H 0 0 0 0 0 0 1.5598 -4.6813 -2.4980 H 0 0 0 0 0 0 2.4941 -3.3101 -3.0782 H 0 0 0 0 0 0 0.1084 -2.6941 -2.7028 H 0 0 0 0 0 0 0.4076 -0.6301 -1.6193 H 0 0 0 0 0 0 1.9662 -0.9882 -2.3069 H 0 0 0 0 0 0 2.7345 -1.8784 -0.1312 H 0 0 0 0 0 0 1.6048 -2.1571 1.7037 H 0 0 0 0 0 0 0.9024 0.0386 2.2314 H 0 0 0 0 0 0 0.2767 -1.5512 3.7329 H 0 0 0 0 0 0 -1.8007 -3.0967 3.4503 H 0 0 0 0 0 0 -1.3982 -4.2979 1.4090 H 0 0 0 0 0 0 -0.7018 -4.1197 -0.9387 H 0 0 0 0 0 0 -2.3991 -0.1809 3.2384 H 0 0 0 0 0 0 -1.8210 -0.8861 4.7387 H 0 0 0 0 0 0 -1.0290 0.5359 4.0805 H 0 0 0 0 0 0 -0.1784 0.8254 0.2152 H 0 0 0 0 0 0 -1.1022 1.1281 1.6314 H 0 0 0 0 0 0 -1.6803 -1.0134 -0.4584 H 0 0 0 0 0 0 -2.5939 -0.8731 1.0194 H 0 0 0 0 0 0 -2.2876 1.3579 -1.0331 H 0 0 0 0 0 0 -3.5675 -0.5495 -1.9998 H 0 0 0 0 0 0 -4.6168 -0.5665 -0.5987 H 0 0 0 0 0 0 -5.7134 0.6967 -2.3656 H 0 0 0 0 0 0 -6.2964 1.6681 -0.3256 H 0 0 0 0 0 0 -5.7635 3.0568 -1.2284 H 0 0 0 0 0 0 -4.6935 2.4585 -3.3117 H 0 0 0 0 0 0 3.1565 2.5620 -0.3377 H 0 0 0 0 0 0 3.8726 3.1934 2.0253 H 0 0 0 0 0 0 2.5625 2.0255 1.9800 H 0 0 0 0 0 0 4.2057 1.4935 2.3355 H 0 0 0 0 0 0 6.2989 3.3150 -1.8789 H 0 0 0 0 0 0 5.9522 1.5925 -2.0834 H 0 0 0 0 0 0 4.6518 2.7837 -2.2519 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 11 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 5 1 0 0 0 4 23 1 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 40 1 0 0 0 8 9 2 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 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 57 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 28 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 M END > ZINC03833878 > 2 > CORINA 3.44 0027 09.01.2008 > 0.98 > 2_R_11_3_1_34 > 4_R_23_5_3_37 > 5_S_4_10_6_38 > 6_S_5_7_13_39 > 7_S_6_8_12_40 > 15_S_21_16_14_51 > 17_S_22_18_16_54 > 26_S_24_28_27_58 > 32.3419 > 6.33356e-05 > 1 $$$$ ZINC03833886 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 1.1174 5.2550 0.4522 C 0 0 0 0 0 0 1.1482 4.0211 -0.4683 C 0 0 0 0 0 0 1.6396 2.6921 0.1766 C 0 0 0 0 0 0 0.7169 2.3002 1.3541 C 0 0 0 0 0 0 3.0934 2.8395 0.6795 C 0 0 0 0 0 0 1.5965 1.5549 -0.8737 C 0 0 0 0 0 0 1.2382 1.7434 -2.0369 O 0 0 0 0 0 0 1.9844 0.3608 -0.3761 O 0 0 0 0 0 0 1.8299 -0.8262 -1.1477 C 0 0 1 0 0 0 3.0860 -1.0660 -2.0130 C 0 0 0 0 0 0 4.1512 -1.9406 -1.3444 C 0 0 2 0 0 0 3.4973 -3.2147 -0.8569 C 0 0 0 0 0 0 2.2455 -3.2621 -0.3668 C 0 0 0 0 0 0 1.4246 -1.9826 -0.1762 C 0 0 2 0 0 0 -0.1079 -2.2665 -0.1678 C 0 0 1 0 0 0 -0.4770 -3.4729 0.7525 C 0 0 1 0 0 0 0.4669 -4.6461 0.5614 C 0 0 0 0 0 0 1.7031 -4.5377 0.0531 C 0 0 0 0 0 0 -0.5493 -3.1331 2.2536 C 0 0 0 0 0 0 -0.9358 -0.9945 0.1577 C 0 0 0 0 0 0 -2.4596 -1.1298 -0.0130 C 0 0 0 0 0 0 -3.2090 0.1288 0.4617 C 0 0 2 0 0 0 -4.7300 -0.0125 0.3228 C 0 0 0 0 0 0 -5.4020 1.2692 0.8171 C 0 0 2 0 0 0 -4.8218 2.5036 0.1029 C 0 0 0 0 0 0 -3.3089 2.4781 -0.1810 C 0 0 0 0 0 0 -2.7136 3.5224 -0.4335 O 0 0 0 0 0 0 -2.7247 1.2581 -0.2609 O 0 0 0 0 0 0 -5.2622 1.3658 2.2246 O 0 0 0 0 0 0 4.9113 -1.2159 -0.2209 C 0 0 0 0 0 0 5.9711 -2.0312 0.2370 O 0 0 0 0 0 0 0.4388 5.1170 1.2934 H 0 0 0 0 0 0 2.1041 5.4999 0.8433 H 0 0 0 0 0 0 0.7647 6.1266 -0.0996 H 0 0 0 0 0 0 1.7717 4.2568 -1.3326 H 0 0 0 0 0 0 0.1423 3.8757 -0.8686 H 0 0 0 0 0 0 0.9885 1.3361 1.7857 H 0 0 0 0 0 0 0.7625 3.0270 2.1639 H 0 0 0 0 0 0 -0.3233 2.2319 1.0321 H 0 0 0 0 0 0 3.7585 3.1585 -0.1240 H 0 0 0 0 0 0 3.1701 3.5720 1.4821 H 0 0 0 0 0 0 3.4843 1.9015 1.0756 H 0 0 0 0 0 0 1.0079 -0.6872 -1.8516 H 0 0 0 0 0 0 3.5120 -0.1240 -2.3601 H 0 0 0 0 0 0 2.7617 -1.5810 -2.9182 H 0 0 0 0 0 0 4.8696 -2.2200 -2.1166 H 0 0 0 0 0 0 4.0968 -4.1107 -0.9343 H 0 0 0 0 0 0 1.6936 -1.6661 0.8326 H 0 0 0 0 0 0 -0.3639 -2.5616 -1.1870 H 0 0 0 0 0 0 -1.4591 -3.8351 0.4467 H 0 0 0 0 0 0 0.1050 -5.6148 0.8752 H 0 0 0 0 0 0 2.3067 -5.4299 -0.0362 H 0 0 0 0 0 0 -1.3396 -2.4171 2.4764 H 0 0 0 0 0 0 0.3919 -2.7162 2.6129 H 0 0 0 0 0 0 -0.7596 -4.0237 2.8466 H 0 0 0 0 0 0 -0.7009 -0.6422 1.1622 H 0 0 0 0 0 0 -0.6322 -0.1838 -0.5000 H 0 0 0 0 0 0 -2.6922 -1.3320 -1.0591 H 0 0 0 0 0 0 -2.8275 -1.9823 0.5566 H 0 0 0 0 0 0 -2.9700 0.2896 1.5141 H 0 0 0 0 0 0 -4.9910 -0.1919 -0.7212 H 0 0 0 0 0 0 -5.0898 -0.8728 0.8887 H 0 0 0 0 0 0 -6.4702 1.2087 0.6040 H 0 0 0 0 0 0 -5.3012 2.5980 -0.8714 H 0 0 0 0 0 0 -5.0655 3.4160 0.6466 H 0 0 0 0 0 0 -5.7751 2.0948 2.5448 H 0 0 0 0 0 0 5.3206 -0.2722 -0.5846 H 0 0 0 0 0 0 4.2469 -0.9784 0.6116 H 0 0 0 0 0 0 6.4114 -1.5885 0.9473 H 0 0 0 0 0 0 1 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 4 37 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 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 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 12 1 0 0 0 11 30 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 25 65 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 66 1 0 0 0 30 31 1 0 0 0 30 67 1 0 0 0 30 68 1 0 0 0 31 69 1 0 0 0 M END > ZINC03833886 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_8_14_10_43 > 11_R_30_12_10_46 > 14_S_9_13_15_48 > 15_R_14_16_20_49 > 16_R_15_17_19_50 > 22_R_28_23_21_60 > 24_R_29_25_23_63 > 31.3948 > 7.2944e-05 > 1 $$$$ ZINC03833881 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -3.2490 -4.3891 -0.1496 C 0 0 0 0 0 0 -2.0151 -3.7556 0.5189 C 0 0 0 0 0 0 -0.9875 -3.0769 -0.4333 C 0 0 0 0 0 0 -1.6814 -1.9736 -1.2659 C 0 0 0 0 0 0 -0.3647 -4.1186 -1.3880 C 0 0 0 0 0 0 0.1624 -2.4567 0.4017 C 0 0 0 0 0 0 0.3231 -2.7172 1.5945 O 0 0 0 0 0 0 0.9806 -1.6626 -0.3255 O 0 0 0 0 0 0 2.1609 -1.1126 0.2503 C 0 0 1 0 0 0 3.2749 -2.1190 -0.1258 C 0 0 0 0 0 0 4.6810 -1.5718 0.0142 C 0 0 0 0 0 0 4.9262 -0.2558 0.1102 C 0 0 0 0 0 0 3.8747 0.7445 0.0675 C 0 0 0 0 0 0 4.2320 2.0225 0.3187 C 0 0 0 0 0 0 3.2754 3.1312 0.2729 C 0 0 0 0 0 0 3.5785 4.2791 0.5880 O 0 0 0 0 0 0 1.8617 2.8391 -0.2256 C 0 0 2 0 0 0 1.4157 1.4194 0.2170 C 0 0 2 0 0 0 2.4308 0.3288 -0.2759 C 0 0 2 0 0 0 -0.0705 1.1497 -0.1309 C 0 0 0 0 0 0 -1.0606 2.2423 0.3220 C 0 0 0 0 0 0 -2.5317 1.8392 0.1166 C 0 0 2 0 0 0 -3.4927 3.0073 0.3732 C 0 0 0 0 0 0 -4.9305 2.5326 0.1616 C 0 0 2 0 0 0 -5.2276 1.2898 1.0194 C 0 0 0 0 0 0 -4.0822 0.2714 1.1635 C 0 0 0 0 0 0 -4.3212 -0.8700 1.5489 O 0 0 0 0 0 0 -2.8221 0.7345 0.9691 O 0 0 0 0 0 0 -5.1492 2.2809 -1.2164 O 0 0 0 0 0 0 1.7683 3.0931 -1.7447 C 0 0 0 0 0 0 5.7903 -2.6048 0.0048 C 0 0 0 0 0 0 -2.9754 -5.1599 -0.8690 H 0 0 0 0 0 0 -3.8837 -4.8590 0.6018 H 0 0 0 0 0 0 -3.8607 -3.6447 -0.6586 H 0 0 0 0 0 0 -1.5131 -4.5281 1.1040 H 0 0 0 0 0 0 -2.3665 -3.0226 1.2485 H 0 0 0 0 0 0 -0.9806 -1.4254 -1.8959 H 0 0 0 0 0 0 -2.4354 -2.3867 -1.9345 H 0 0 0 0 0 0 -2.1794 -1.2517 -0.6213 H 0 0 0 0 0 0 0.0854 -4.9433 -0.8338 H 0 0 0 0 0 0 -1.1062 -4.5420 -2.0645 H 0 0 0 0 0 0 0.4159 -3.6788 -2.0104 H 0 0 0 0 0 0 2.0851 -1.0579 1.3377 H 0 0 0 0 0 0 3.1590 -2.4407 -1.1618 H 0 0 0 0 0 0 3.1721 -3.0124 0.4917 H 0 0 0 0 0 0 5.9541 0.0682 0.1998 H 0 0 0 0 0 0 5.2535 2.2795 0.5573 H 0 0 0 0 0 0 1.2298 3.5724 0.2747 H 0 0 0 0 0 0 1.4644 1.4066 1.3082 H 0 0 0 0 0 0 2.3835 0.2820 -1.3644 H 0 0 0 0 0 0 -0.3797 0.2406 0.3758 H 0 0 0 0 0 0 -0.1856 0.9613 -1.1987 H 0 0 0 0 0 0 -0.8759 3.1571 -0.2407 H 0 0 0 0 0 0 -0.8928 2.4831 1.3725 H 0 0 0 0 0 0 -2.6571 1.5057 -0.9147 H 0 0 0 0 0 0 -3.2684 3.8434 -0.2906 H 0 0 0 0 0 0 -3.3667 3.3740 1.3930 H 0 0 0 0 0 0 -5.6105 3.3339 0.4542 H 0 0 0 0 0 0 -5.4597 1.6155 2.0334 H 0 0 0 0 0 0 -6.1175 0.7742 0.6591 H 0 0 0 0 0 0 -6.0685 2.1079 -1.3650 H 0 0 0 0 0 0 0.7463 2.9923 -2.1078 H 0 0 0 0 0 0 2.0937 4.1056 -1.9879 H 0 0 0 0 0 0 2.3940 2.4064 -2.3146 H 0 0 0 0 0 0 6.7733 -2.1422 0.0988 H 0 0 0 0 0 0 5.6656 -3.3026 0.8335 H 0 0 0 0 0 0 5.7709 -3.1723 -0.9261 H 0 0 0 0 0 0 1 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 4 37 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 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 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 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 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 30 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 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 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 31 67 1 0 0 0 M END > ZINC03833881 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_8_19_10_43 > 17_S_15_18_30_48 > 18_S_17_19_20_49 > 19_S_9_13_18_50 > 22_R_28_23_21_55 > 24_R_29_25_23_58 > 32.9685 > 5.1812e-05 > 1 $$$$ ZINC04134477 3D Structure written by MMmdl. 64 65 0 0 1 0 999 V2000 1.0406 4.1318 1.8288 C 0 0 0 0 0 0 -0.4383 3.7356 1.7075 C 0 0 0 0 0 0 -0.8044 3.1497 0.3256 C 0 0 2 0 0 0 -0.7569 4.2028 -0.7973 C 0 0 0 0 0 0 -2.1630 2.4334 0.3362 C 0 0 0 0 0 0 -2.9921 2.6018 1.2324 O 0 0 0 0 0 0 -2.3159 1.6243 -0.7276 O 0 0 0 0 0 0 -3.4364 0.7592 -0.8254 C 0 0 1 0 0 0 -3.8029 0.5152 -2.2902 C 0 0 0 0 0 0 -5.1867 -0.1516 -2.3646 C 0 0 0 0 0 0 -5.3077 -1.3087 -1.3888 C 0 0 0 0 0 0 -4.4569 -1.5303 -0.3668 C 0 0 0 0 0 0 -3.3176 -0.5702 -0.0163 C 0 0 1 0 0 0 -2.0161 -1.4380 -0.0528 C 0 0 2 0 0 0 -2.1212 -2.5431 1.0562 C 0 0 2 0 0 0 -3.4955 -3.2097 1.0811 C 0 0 0 0 0 0 -4.5619 -2.7506 0.4034 C 0 0 0 0 0 0 -1.7798 -2.0463 2.4758 C 0 0 0 0 0 0 -0.6660 -0.6797 -0.0223 C 0 0 0 0 0 0 0.5918 -1.5673 -0.0855 C 0 0 0 0 0 0 1.8858 -0.7472 -0.2363 C 0 0 2 0 0 0 3.1394 -1.6330 -0.3670 C 0 0 0 0 0 0 4.4175 -0.8625 -0.7645 C 0 0 2 0 0 0 5.6049 -1.8096 -1.0665 C 0 0 0 0 0 0 6.8838 -1.0878 -1.5077 C 0 0 0 0 0 0 7.0933 0.0524 -1.0319 O 0 0 0 0 0 0 4.7549 0.0603 0.2586 O 0 0 0 0 0 0 2.0446 0.0666 0.9047 O 0 0 0 0 0 0 7.6274 -1.6944 -2.3062 O 0 5 0 0 0 0 1.6914 3.2815 1.6173 H 0 0 0 0 0 0 1.3037 4.9346 1.1408 H 0 0 0 0 0 0 1.2682 4.4759 2.8378 H 0 0 0 0 0 0 -1.0722 4.5948 1.9299 H 0 0 0 0 0 0 -0.6515 2.9953 2.4809 H 0 0 0 0 0 0 -0.0714 2.3753 0.0934 H 0 0 0 0 0 0 -1.4108 5.0466 -0.5759 H 0 0 0 0 0 0 0.2534 4.5866 -0.9341 H 0 0 0 0 0 0 -1.0683 3.7813 -1.7537 H 0 0 0 0 0 0 -4.2890 1.3006 -0.4105 H 0 0 0 0 0 0 -3.0451 -0.1154 -2.7571 H 0 0 0 0 0 0 -3.8154 1.4553 -2.8424 H 0 0 0 0 0 0 -5.3642 -0.5155 -3.3769 H 0 0 0 0 0 0 -5.9729 0.5704 -2.1415 H 0 0 0 0 0 0 -6.0995 -2.0155 -1.5922 H 0 0 0 0 0 0 -3.4693 -0.2689 1.0202 H 0 0 0 0 0 0 -2.0234 -1.9538 -1.0150 H 0 0 0 0 0 0 -1.4123 -3.3331 0.8054 H 0 0 0 0 0 0 -3.5842 -4.1110 1.6702 H 0 0 0 0 0 0 -5.4999 -3.2837 0.4574 H 0 0 0 0 0 0 -2.4565 -1.2580 2.8045 H 0 0 0 0 0 0 -1.8487 -2.8579 3.2003 H 0 0 0 0 0 0 -0.7657 -1.6532 2.5434 H 0 0 0 0 0 0 -0.6149 -0.0320 0.8532 H 0 0 0 0 0 0 -0.6065 -0.0309 -0.8934 H 0 0 0 0 0 0 0.6689 -2.1933 0.8029 H 0 0 0 0 0 0 0.5023 -2.2476 -0.9328 H 0 0 0 0 0 0 1.8136 -0.1043 -1.1150 H 0 0 0 0 0 0 3.3088 -2.1896 0.5560 H 0 0 0 0 0 0 2.9505 -2.3828 -1.1360 H 0 0 0 0 0 0 4.2215 -0.2838 -1.6689 H 0 0 0 0 0 0 5.8497 -2.4042 -0.1871 H 0 0 0 0 0 0 5.3303 -2.5123 -1.8531 H 0 0 0 0 0 0 5.6560 0.3280 0.0166 H 0 0 0 0 0 0 2.9790 0.2945 0.9174 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 5 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 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 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 17 1 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 19 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 2 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 M CHG 1 29 -1 M END > ZINC04134477 > 3 > CORINA 3.44 0027 09.01.2008 > 0.93 > 3_S_5_2_4_35 > 8_S_7_13_9_39 > 13_R_8_12_14_45 > 14_S_13_15_19_46 > 15_S_14_16_18_47 > 21_R_28_22_20_57 > 23_R_27_24_22_60 > 16.0218 > 6.24383e-05 > 1 $$$$ ZINC04134475 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 7.1309 1.6202 2.4777 C 0 0 0 0 0 0 5.9523 2.2035 1.6837 C 0 0 0 0 0 0 5.3311 1.2128 0.6722 C 0 0 2 0 0 0 6.2958 0.8630 -0.4778 C 0 0 0 0 0 0 3.9914 1.7167 0.1122 C 0 0 0 0 0 0 3.6071 2.8763 0.2680 O 0 0 0 0 0 0 3.3320 0.7595 -0.5558 O 0 0 0 0 0 0 2.0503 1.0130 -1.1203 C 0 0 1 0 0 0 2.2002 1.4821 -2.5922 C 0 0 0 0 0 0 2.4142 0.3376 -3.5791 C 0 0 0 0 0 0 2.2763 -0.9622 -3.2589 C 0 0 0 0 0 0 1.8642 -1.3520 -1.9250 C 0 0 0 0 0 0 2.0581 -2.6128 -1.4960 C 0 0 0 0 0 0 1.7812 -3.0680 -0.0793 C 0 0 2 0 0 0 1.8048 -1.8672 0.8890 C 0 0 1 0 0 0 0.8521 -0.7440 0.4003 C 0 0 1 0 0 0 1.2161 -0.2830 -1.0452 C 0 0 1 0 0 0 -0.6468 -1.1308 0.5063 C 0 0 0 0 0 0 -1.6076 0.0753 0.5032 C 0 0 0 0 0 0 -3.0891 -0.3384 0.5534 C 0 0 2 0 0 0 -4.0474 0.8639 0.4511 C 0 0 0 0 0 0 -5.5282 0.4733 0.2518 C 0 0 2 0 0 0 -6.4279 1.7006 -0.0343 C 0 0 0 0 0 0 -7.8993 1.3499 -0.2854 C 0 0 0 0 0 0 -8.3653 0.3592 0.3245 O 0 0 0 0 0 0 -5.9900 -0.2375 1.3891 O 0 0 0 0 0 0 -3.3366 -0.9878 1.7802 O 0 0 0 0 0 0 1.5770 -2.2764 2.3580 C 0 0 0 0 0 0 2.7661 -3.9990 0.3155 O 0 0 0 0 0 0 -8.5270 2.0821 -1.0778 O 0 5 0 0 0 0 7.9750 1.3825 1.8307 H 0 0 0 0 0 0 7.4830 2.3333 3.2234 H 0 0 0 0 0 0 6.8405 0.7095 3.0024 H 0 0 0 0 0 0 6.2711 3.1099 1.1668 H 0 0 0 0 0 0 5.1871 2.5202 2.3949 H 0 0 0 0 0 0 5.0938 0.2918 1.2057 H 0 0 0 0 0 0 7.1793 0.3427 -0.1105 H 0 0 0 0 0 0 5.8247 0.2061 -1.2106 H 0 0 0 0 0 0 6.6263 1.7598 -1.0024 H 0 0 0 0 0 0 1.5400 1.7907 -0.5491 H 0 0 0 0 0 0 3.0147 2.2015 -2.6814 H 0 0 0 0 0 0 1.2935 2.0058 -2.8958 H 0 0 0 0 0 0 2.6935 0.6139 -4.5852 H 0 0 0 0 0 0 2.4530 -1.7174 -4.0116 H 0 0 0 0 0 0 2.5016 -3.3474 -2.1520 H 0 0 0 0 0 0 0.8105 -3.5661 -0.0608 H 0 0 0 0 0 0 2.8113 -1.4458 0.8536 H 0 0 0 0 0 0 0.9995 0.1045 1.0704 H 0 0 0 0 0 0 0.2836 -0.0481 -1.5575 H 0 0 0 0 0 0 -0.9145 -1.8173 -0.2975 H 0 0 0 0 0 0 -0.8335 -1.6760 1.4296 H 0 0 0 0 0 0 -1.3838 0.7251 1.3504 H 0 0 0 0 0 0 -1.4476 0.6789 -0.3891 H 0 0 0 0 0 0 -3.3043 -1.0327 -0.2604 H 0 0 0 0 0 0 -3.9438 1.5081 1.3256 H 0 0 0 0 0 0 -3.7468 1.4715 -0.4030 H 0 0 0 0 0 0 -5.6102 -0.1993 -0.6039 H 0 0 0 0 0 0 -6.3939 2.3999 0.8004 H 0 0 0 0 0 0 -6.0592 2.2377 -0.9081 H 0 0 0 0 0 0 -6.9521 -0.2472 1.2592 H 0 0 0 0 0 0 -4.2896 -0.9334 1.9008 H 0 0 0 0 0 0 0.6847 -2.8902 2.4807 H 0 0 0 0 0 0 2.4208 -2.8483 2.7432 H 0 0 0 0 0 0 1.4685 -1.3987 2.9958 H 0 0 0 0 0 0 2.5803 -4.2506 1.2077 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 5 1 0 0 0 3 36 1 0 0 0 4 37 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 8 17 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 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 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 M CHG 1 30 -1 M END > ZINC04134475 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_5_2_4_36 > 8_S_7_17_9_40 > 14_R_29_15_13_46 > 15_R_14_16_28_47 > 16_R_15_17_18_48 > 17_R_8_12_16_49 > 20_R_27_21_19_54 > 22_R_26_23_21_57 > 10.3193 > 9.55174e-05 > 1 $$$$ ZINC04134474 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 7.2581 1.6806 2.3503 C 0 0 0 0 0 0 6.0829 2.2054 1.5116 C 0 0 0 0 0 0 5.4367 1.1332 0.6042 C 0 0 2 0 0 0 6.3863 0.6580 -0.5130 C 0 0 0 0 0 0 4.1015 1.6048 0.0069 C 0 0 0 0 0 0 3.7388 2.7806 0.0524 O 0 0 0 0 0 0 3.4196 0.5994 -0.5620 O 0 0 0 0 0 0 2.1389 0.8244 -1.1417 C 0 0 1 0 0 0 2.2857 1.1695 -2.6488 C 0 0 0 0 0 0 2.4564 -0.0545 -3.5457 C 0 0 0 0 0 0 2.3053 -1.3222 -3.1195 C 0 0 0 0 0 0 1.9222 -1.5933 -1.7484 C 0 0 0 0 0 0 2.1265 -2.8119 -1.2153 C 0 0 0 0 0 0 1.9222 -3.1419 0.2473 C 0 0 1 0 0 0 1.8445 -1.8654 1.1107 C 0 0 1 0 0 0 0.9030 -0.7860 0.5131 C 0 0 1 0 0 0 1.2875 -0.4490 -0.9600 C 0 0 1 0 0 0 -0.6041 -1.1326 0.6324 C 0 0 0 0 0 0 -1.5299 0.0978 0.5532 C 0 0 0 0 0 0 -3.0238 -0.2705 0.5682 C 0 0 2 0 0 0 -3.9397 0.9587 0.4128 C 0 0 0 0 0 0 -5.4258 0.6120 0.1770 C 0 0 2 0 0 0 -6.2749 1.8622 -0.1602 C 0 0 0 0 0 0 -7.7492 1.5554 -0.4485 C 0 0 0 0 0 0 -8.2663 0.5939 0.1667 O 0 0 0 0 0 0 -5.9433 -0.0590 1.3145 O 0 0 0 0 0 0 -3.3243 -0.8854 1.8005 O 0 0 0 0 0 0 1.6175 -2.1614 2.6049 C 0 0 0 0 0 0 0.7868 -3.9613 0.4066 O 0 0 0 0 0 0 -8.3280 2.2917 -1.2738 O 0 5 0 0 0 0 8.0928 1.3668 1.7239 H 0 0 0 0 0 0 7.6284 2.4563 3.0210 H 0 0 0 0 0 0 6.9568 0.8305 2.9631 H 0 0 0 0 0 0 6.4127 3.0523 0.9079 H 0 0 0 0 0 0 5.3292 2.6026 2.1942 H 0 0 0 0 0 0 5.1884 0.2726 1.2260 H 0 0 0 0 0 0 6.7296 1.4955 -1.1211 H 0 0 0 0 0 0 7.2632 0.1585 -0.1033 H 0 0 0 0 0 0 5.8983 -0.0551 -1.1790 H 0 0 0 0 0 0 1.6422 1.6530 -0.6335 H 0 0 0 0 0 0 3.1165 1.8584 -2.8038 H 0 0 0 0 0 0 1.3890 1.6913 -2.9841 H 0 0 0 0 0 0 2.7124 0.1359 -4.5777 H 0 0 0 0 0 0 2.4462 -2.1386 -3.8137 H 0 0 0 0 0 0 2.5556 -3.6008 -1.8156 H 0 0 0 0 0 0 2.7880 -3.7240 0.5664 H 0 0 0 0 0 0 2.8425 -1.4259 1.0660 H 0 0 0 0 0 0 1.0540 0.1143 1.1110 H 0 0 0 0 0 0 0.3604 -0.2430 -1.4948 H 0 0 0 0 0 0 -0.8871 -1.8491 -0.1392 H 0 0 0 0 0 0 -0.8096 -1.6211 1.5835 H 0 0 0 0 0 0 -1.3143 0.7721 1.3832 H 0 0 0 0 0 0 -1.3233 0.6634 -0.3545 H 0 0 0 0 0 0 -3.2373 -0.9757 -0.2366 H 0 0 0 0 0 0 -3.8411 1.6179 1.2767 H 0 0 0 0 0 0 -3.5946 1.5383 -0.4441 H 0 0 0 0 0 0 -5.5052 -0.0756 -0.6669 H 0 0 0 0 0 0 -6.2419 2.5771 0.6611 H 0 0 0 0 0 0 -5.8628 2.3685 -1.0329 H 0 0 0 0 0 0 -6.9009 -0.0409 1.1566 H 0 0 0 0 0 0 -4.2781 -0.8016 1.8935 H 0 0 0 0 0 0 2.4270 -2.7733 3.0026 H 0 0 0 0 0 0 1.5828 -1.2412 3.1882 H 0 0 0 0 0 0 0.6916 -2.7062 2.7874 H 0 0 0 0 0 0 0.0316 -3.3969 0.4989 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 5 1 0 0 0 3 36 1 0 0 0 4 37 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 8 17 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 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 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 M CHG 1 30 -1 M END > ZINC04134474 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_5_2_4_36 > 8_S_7_17_9_40 > 14_S_29_15_13_46 > 15_R_14_16_28_47 > 16_R_15_17_18_48 > 17_R_8_12_16_49 > 20_R_27_21_19_54 > 22_R_26_23_21_57 > 11.7255 > 8.3232e-05 > 1 $$$$ ZINC04134473 3D Structure written by MMmdl. 67 68 0 0 1 0 999 V2000 -1.3844 -4.0881 2.0382 C 0 0 0 0 0 0 0.1015 -3.7003 2.0193 C 0 0 0 0 0 0 0.5792 -3.1700 0.6491 C 0 0 2 0 0 0 0.6147 -4.2662 -0.4321 C 0 0 0 0 0 0 1.9369 -2.4575 0.7397 C 0 0 0 0 0 0 2.6909 -2.5917 1.7052 O 0 0 0 0 0 0 2.1790 -1.6926 -0.3401 O 0 0 0 0 0 0 3.3093 -0.8354 -0.3827 C 0 0 1 0 0 0 3.7909 -0.6469 -1.8221 C 0 0 0 0 0 0 5.1873 0.0062 -1.8208 C 0 0 2 0 0 0 5.2366 1.1945 -0.8716 C 0 0 0 0 0 0 4.3055 1.4625 0.0660 C 0 0 0 0 0 0 3.1336 0.5244 0.3605 C 0 0 1 0 0 0 1.8470 1.3960 0.1804 C 0 0 2 0 0 0 1.8690 2.5455 1.2481 C 0 0 2 0 0 0 3.2424 3.2050 1.3603 C 0 0 0 0 0 0 4.3572 2.7127 0.7927 C 0 0 0 0 0 0 1.4067 2.1096 2.6534 C 0 0 0 0 0 0 0.4931 0.6456 0.1295 C 0 0 0 0 0 0 -0.7479 1.5354 -0.0747 C 0 0 0 0 0 0 -2.0316 0.7157 -0.2979 C 0 0 2 0 0 0 -3.2628 1.6010 -0.5693 C 0 0 0 0 0 0 -4.5099 0.8203 -1.0387 C 0 0 2 0 0 0 -5.6605 1.7592 -1.4778 C 0 0 0 0 0 0 -6.9045 1.0253 -1.9927 C 0 0 0 0 0 0 -7.1619 -0.0926 -1.4884 O 0 0 0 0 0 0 -4.9384 -0.0565 -0.0092 O 0 0 0 0 0 0 -2.2910 -0.0481 0.8592 O 0 0 0 0 0 0 5.6126 0.4101 -3.2400 C 0 0 0 0 0 0 -7.5746 1.6008 -2.8748 O 0 5 0 0 0 0 -1.6932 -4.3916 3.0385 H 0 0 0 0 0 0 -2.0118 -3.2454 1.7424 H 0 0 0 0 0 0 -1.5963 -4.9169 1.3634 H 0 0 0 0 0 0 0.7112 -4.5515 2.3247 H 0 0 0 0 0 0 0.2567 -2.9307 2.7779 H 0 0 0 0 0 0 -0.1286 -2.4033 0.3295 H 0 0 0 0 0 0 1.2442 -5.1024 -0.1270 H 0 0 0 0 0 0 -0.3838 -4.6523 -0.6337 H 0 0 0 0 0 0 1.0033 -3.8834 -1.3766 H 0 0 0 0 0 0 4.1232 -1.3626 0.1191 H 0 0 0 0 0 0 3.8338 -1.6096 -2.3326 H 0 0 0 0 0 0 3.0720 -0.0334 -2.3672 H 0 0 0 0 0 0 5.9107 -0.7185 -1.4443 H 0 0 0 0 0 0 6.0422 1.8965 -1.0345 H 0 0 0 0 0 0 3.1968 0.2648 1.4173 H 0 0 0 0 0 0 1.9381 1.8715 -0.7982 H 0 0 0 0 0 0 1.1903 3.3281 0.9070 H 0 0 0 0 0 0 3.2900 4.1293 1.9178 H 0 0 0 0 0 0 5.2922 3.2425 0.9028 H 0 0 0 0 0 0 2.0467 1.3319 3.0691 H 0 0 0 0 0 0 1.4224 2.9500 3.3474 H 0 0 0 0 0 0 0.3871 1.7251 2.6522 H 0 0 0 0 0 0 0.3644 0.0352 1.0236 H 0 0 0 0 0 0 0.5010 -0.0389 -0.7159 H 0 0 0 0 0 0 -0.5831 2.1789 -0.9394 H 0 0 0 0 0 0 -0.8931 2.1988 0.7773 H 0 0 0 0 0 0 -1.8922 0.0357 -1.1398 H 0 0 0 0 0 0 -3.0048 2.3165 -1.3508 H 0 0 0 0 0 0 -3.5034 2.1972 0.3122 H 0 0 0 0 0 0 -4.2446 0.2027 -1.8986 H 0 0 0 0 0 0 -5.3161 2.4264 -2.2678 H 0 0 0 0 0 0 -5.9722 2.3920 -0.6476 H 0 0 0 0 0 0 -5.8186 -0.3300 -0.3137 H 0 0 0 0 0 0 -3.2250 -0.2709 0.8038 H 0 0 0 0 0 0 4.9404 1.1612 -3.6569 H 0 0 0 0 0 0 6.6213 0.8240 -3.2493 H 0 0 0 0 0 0 5.6055 -0.4496 -3.9110 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 5 1 0 0 0 3 36 1 0 0 0 4 37 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 8 13 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 11 1 0 0 0 10 29 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 17 1 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 19 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 2 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 29 66 1 0 0 0 29 67 1 0 0 0 M CHG 1 30 -1 M END > ZINC04134473 > 3 > CORINA 3.44 0027 09.01.2008 > 0.93 > 3_S_5_2_4_36 > 8_S_7_13_9_40 > 10_R_11_9_29_43 > 13_R_8_12_14_45 > 14_S_13_15_19_46 > 15_S_14_16_18_47 > 21_R_28_22_20_57 > 23_R_27_24_22_60 > 16.7082 > 6.402e-05 > 1 $$$$ ZINC04134472 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 -5.3250 -5.4330 1.0119 C 0 0 0 0 0 0 -4.2648 -4.6486 0.2241 C 0 0 0 0 0 0 -4.0480 -3.2053 0.7349 C 0 0 1 0 0 0 -3.4313 -3.1693 2.1471 C 0 0 0 0 0 0 -3.2033 -2.3656 -0.2367 C 0 0 0 0 0 0 -2.5895 -2.8690 -1.1769 O 0 0 0 0 0 0 -3.2359 -1.0547 0.0638 O 0 0 0 0 0 0 -2.4450 -0.1155 -0.6638 C 0 0 1 0 0 0 -3.2127 0.3413 -1.9177 C 0 0 0 0 0 0 -4.5151 1.0591 -1.5372 C 0 0 1 0 0 0 -4.2461 2.1439 -0.5161 C 0 0 0 0 0 0 -3.1575 2.1801 0.2769 C 0 0 0 0 0 0 -2.1087 1.0613 0.3037 C 0 0 2 0 0 0 -0.7061 1.7283 0.1765 C 0 0 1 0 0 0 -0.4935 2.7245 1.3702 C 0 0 1 0 0 0 -1.7262 3.5782 1.6444 C 0 0 0 0 0 0 -2.9396 3.3331 1.1244 C 0 0 0 0 0 0 -0.0523 2.0551 2.6878 C 0 0 0 0 0 0 0.4819 0.7453 -0.0062 C 0 0 0 0 0 0 1.8509 1.4289 -0.2092 C 0 0 0 0 0 0 3.0171 0.4325 -0.3475 C 0 0 2 0 0 0 4.3793 1.1536 -0.4200 C 0 0 0 0 0 0 5.6000 0.2530 -0.1438 C 0 0 1 0 0 0 6.9265 0.9315 -0.5721 C 0 0 0 0 0 0 8.1862 0.0978 -0.3055 C 0 0 0 0 0 0 8.1672 -0.6847 0.6730 O 0 0 0 0 0 0 5.6244 -0.0670 1.2352 O 0 0 0 0 0 0 2.8129 -0.3291 -1.5254 O 0 0 0 0 0 0 -5.0941 1.6145 -2.7011 O 0 0 0 0 0 0 9.1520 0.2782 -1.0764 O 0 5 0 0 0 0 -6.2820 -4.9107 1.0153 H 0 0 0 0 0 0 -5.4854 -6.4153 0.5668 H 0 0 0 0 0 0 -5.0223 -5.5916 2.0468 H 0 0 0 0 0 0 -4.5708 -4.6199 -0.8232 H 0 0 0 0 0 0 -3.3189 -5.1928 0.2415 H 0 0 0 0 0 0 -5.0201 -2.7139 0.7770 H 0 0 0 0 0 0 -2.4880 -3.7161 2.1785 H 0 0 0 0 0 0 -3.2292 -2.1481 2.4730 H 0 0 0 0 0 0 -4.0992 -3.6110 2.8853 H 0 0 0 0 0 0 -1.5367 -0.6259 -0.9731 H 0 0 0 0 0 0 -3.4222 -0.5080 -2.5689 H 0 0 0 0 0 0 -2.5732 1.0130 -2.4922 H 0 0 0 0 0 0 -5.2207 0.3474 -1.1058 H 0 0 0 0 0 0 -4.9546 2.9587 -0.4870 H 0 0 0 0 0 0 -2.1415 0.6378 1.3082 H 0 0 0 0 0 0 -0.7372 2.3255 -0.7370 H 0 0 0 0 0 0 0.2876 3.4282 1.0802 H 0 0 0 0 0 0 -1.5851 4.4352 2.2873 H 0 0 0 0 0 0 -3.7585 3.9975 1.3598 H 0 0 0 0 0 0 0.9006 1.5358 2.5905 H 0 0 0 0 0 0 0.0790 2.7962 3.4766 H 0 0 0 0 0 0 -0.7867 1.3314 3.0404 H 0 0 0 0 0 0 0.5325 0.0492 0.8314 H 0 0 0 0 0 0 0.3219 0.1308 -0.8894 H 0 0 0 0 0 0 1.8121 2.0833 -1.0806 H 0 0 0 0 0 0 2.0684 2.0729 0.6416 H 0 0 0 0 0 0 3.0116 -0.2391 0.5133 H 0 0 0 0 0 0 4.4849 1.6302 -1.3947 H 0 0 0 0 0 0 4.4021 1.9689 0.3045 H 0 0 0 0 0 0 5.5043 -0.6797 -0.7026 H 0 0 0 0 0 0 6.8990 1.1599 -1.6373 H 0 0 0 0 0 0 7.0504 1.8804 -0.0518 H 0 0 0 0 0 0 6.5098 -0.4414 1.3549 H 0 0 0 0 0 0 3.1513 0.1553 -2.2618 H 0 0 0 0 0 0 -6.0249 1.7092 -2.5672 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 5 1 0 0 0 3 36 1 0 0 0 4 37 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 8 13 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 11 1 0 0 0 10 29 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 17 1 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 19 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 2 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 M CHG 1 30 -1 M END > ZINC04134472 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_5_2_4_36 > 8_S_7_13_9_40 > 10_S_29_11_9_43 > 13_S_8_12_14_45 > 14_R_13_15_19_46 > 15_R_14_16_18_47 > 21_R_28_22_20_57 > 23_S_27_24_22_60 > 23.0186 > 7.38249e-05 > 1 $$$$ ZINC03833889 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 -1.0813 5.7565 0.8229 C 0 0 0 0 0 0 -0.0113 4.7595 1.2941 C 0 0 0 0 0 0 0.1971 3.5628 0.3355 C 0 0 2 0 0 0 -1.0239 2.6264 0.3018 C 0 0 0 0 0 0 1.4800 2.7783 0.6642 C 0 0 0 0 0 0 2.1157 2.9729 1.7021 O 0 0 0 0 0 0 1.8329 1.9139 -0.3109 O 0 0 0 0 0 0 3.0573 1.1920 -0.2149 C 0 0 2 0 0 0 4.1303 2.0898 -0.8961 C 0 0 0 0 0 0 5.4053 1.3538 -1.2801 C 0 0 0 0 0 0 5.5377 0.0198 -1.2095 C 0 0 0 0 0 0 4.4228 -0.8033 -0.7918 C 0 0 0 0 0 0 4.6640 -2.0407 -0.3173 C 0 0 0 0 0 0 3.6046 -2.9497 0.2684 C 0 0 2 0 0 0 2.3487 -2.1636 0.7058 C 0 0 2 0 0 0 1.9127 -1.2450 -0.4629 C 0 0 2 0 0 0 3.0110 -0.2113 -0.8886 C 0 0 1 0 0 0 0.4780 -0.6828 -0.3437 C 0 0 0 0 0 0 -0.6387 -1.7450 -0.3720 C 0 0 0 0 0 0 -2.0502 -1.1321 -0.3944 C 0 0 1 0 0 0 -3.1420 -2.1974 -0.6233 C 0 0 0 0 0 0 -4.5689 -1.6373 -0.8008 C 0 0 2 0 0 0 -5.6297 -2.7569 -0.9475 C 0 0 0 0 0 0 -7.0673 -2.2462 -1.1104 C 0 0 0 0 0 0 -7.2246 -1.1267 -1.6517 O 0 0 0 0 0 0 -4.5960 -0.7676 -1.9168 O 0 0 0 0 0 0 -2.2657 -0.4851 0.8449 O 0 0 0 0 0 0 2.5377 -1.4071 2.0402 C 0 0 0 0 0 0 4.1325 -3.6728 1.3577 O 0 0 0 0 0 0 -7.9807 -2.9921 -0.7010 O 0 5 0 0 0 0 -2.0736 5.3060 0.8040 H 0 0 0 0 0 0 -1.1293 6.6150 1.4931 H 0 0 0 0 0 0 -0.8616 6.1291 -0.1778 H 0 0 0 0 0 0 -0.2655 4.3935 2.2902 H 0 0 0 0 0 0 0.9282 5.3032 1.4066 H 0 0 0 0 0 0 0.3432 3.9613 -0.6686 H 0 0 0 0 0 0 -0.8966 1.8354 -0.4353 H 0 0 0 0 0 0 -1.1897 2.1519 1.2699 H 0 0 0 0 0 0 -1.9355 3.1554 0.0290 H 0 0 0 0 0 0 3.3290 1.0489 0.8308 H 0 0 0 0 0 0 3.7257 2.5238 -1.8113 H 0 0 0 0 0 0 4.3837 2.9227 -0.2394 H 0 0 0 0 0 0 6.2325 1.9604 -1.6188 H 0 0 0 0 0 0 6.4759 -0.4381 -1.4901 H 0 0 0 0 0 0 5.6756 -2.4197 -0.2860 H 0 0 0 0 0 0 3.3414 -3.6722 -0.5060 H 0 0 0 0 0 0 1.5663 -2.9034 0.8745 H 0 0 0 0 0 0 1.8507 -1.9160 -1.3219 H 0 0 0 0 0 0 2.8359 -0.0220 -1.9491 H 0 0 0 0 0 0 0.3756 -0.0795 0.5574 H 0 0 0 0 0 0 0.3067 -0.0102 -1.1842 H 0 0 0 0 0 0 -0.5114 -2.3655 -1.2596 H 0 0 0 0 0 0 -0.5588 -2.4130 0.4852 H 0 0 0 0 0 0 -2.1053 -0.3902 -1.1932 H 0 0 0 0 0 0 -2.8927 -2.7770 -1.5129 H 0 0 0 0 0 0 -3.1333 -2.9055 0.2063 H 0 0 0 0 0 0 -4.8397 -1.0479 0.0762 H 0 0 0 0 0 0 -5.4052 -3.3816 -1.8112 H 0 0 0 0 0 0 -5.6038 -3.4090 -0.0746 H 0 0 0 0 0 0 -5.5455 -0.6373 -2.0647 H 0 0 0 0 0 0 -3.0961 -0.0328 0.7792 H 0 0 0 0 0 0 1.6818 -0.7711 2.2645 H 0 0 0 0 0 0 2.6324 -2.0980 2.8775 H 0 0 0 0 0 0 3.4257 -0.7766 2.0320 H 0 0 0 0 0 0 4.0464 -3.1301 2.1275 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 5 1 0 0 0 3 36 1 0 0 0 4 37 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 8 17 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 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 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 M CHG 1 30 -1 M END > ZINC03833889 > 3 > CORINA 3.44 0027 09.01.2008 > 0.92 > 3_S_5_2_4_36 > 8_R_7_17_9_40 > 14_R_29_15_13_46 > 15_S_14_16_28_47 > 16_S_15_17_18_48 > 17_R_8_12_16_49 > 20_S_27_21_19_54 > 22_R_26_23_21_57 > 15.3273 > 8.3762e-05 > 1 $$$$ ZINC03798763 3D Structure written by MMmdl. 65 66 0 0 1 0 999 V2000 -1.2128 4.1563 -1.8542 C 0 0 0 0 0 0 0.2528 3.7063 -1.7626 C 0 0 0 0 0 0 0.6329 3.1323 -0.3795 C 0 0 2 0 0 0 0.6528 4.2064 0.7241 C 0 0 0 0 0 0 1.9644 2.3672 -0.4106 C 0 0 0 0 0 0 2.7733 2.4868 -1.3326 O 0 0 0 0 0 0 2.1139 1.5709 0.6636 O 0 0 0 0 0 0 3.2176 0.6815 0.7600 C 0 0 1 0 0 0 3.5703 0.4160 2.2254 C 0 0 0 0 0 0 4.9143 -0.3296 2.3311 C 0 0 1 0 0 0 5.0398 -1.4373 1.2986 C 0 0 0 0 0 0 4.1888 -1.6205 0.2694 C 0 0 0 0 0 0 3.0652 -0.6375 -0.0594 C 0 0 1 0 0 0 1.7515 -1.4856 -0.0176 C 0 0 2 0 0 0 1.8262 -2.5752 -1.1446 C 0 0 2 0 0 0 3.1938 -3.2547 -1.2050 C 0 0 0 0 0 0 4.2742 -2.8229 -0.5314 C 0 0 0 0 0 0 1.4642 -2.0526 -2.5497 C 0 0 0 0 0 0 0.4116 -0.7089 -0.0148 C 0 0 0 0 0 0 -0.8531 -1.5849 0.0686 C 0 0 0 0 0 0 -2.1370 -0.7563 0.2534 C 0 0 2 0 0 0 -3.3924 -1.6353 0.4099 C 0 0 0 0 0 0 -4.6557 -0.8602 0.8433 C 0 0 2 0 0 0 -5.8399 -1.8032 1.1697 C 0 0 0 0 0 0 -7.1029 -1.0776 1.6486 C 0 0 0 0 0 0 -7.3194 0.0659 1.1841 O 0 0 0 0 0 0 -5.0135 0.0697 -0.1663 O 0 0 0 0 0 0 -2.3169 0.0625 -0.8807 O 0 0 0 0 0 0 5.9928 0.5749 2.2051 O 0 0 0 0 0 0 -7.8275 -1.6848 2.4639 O 0 5 0 0 0 0 -1.4530 4.4908 -2.8634 H 0 0 0 0 0 0 -1.8893 3.3353 -1.6105 H 0 0 0 0 0 0 -1.4273 4.9808 -1.1750 H 0 0 0 0 0 0 0.9127 4.5365 -2.0172 H 0 0 0 0 0 0 0.4182 2.9446 -2.5268 H 0 0 0 0 0 0 -0.1208 2.3891 -0.1142 H 0 0 0 0 0 0 -0.3390 4.6293 0.8800 H 0 0 0 0 0 0 0.9750 3.7914 1.6798 H 0 0 0 0 0 0 1.3308 5.0215 0.4699 H 0 0 0 0 0 0 4.0832 1.2074 0.3519 H 0 0 0 0 0 0 3.6113 1.3499 2.7871 H 0 0 0 0 0 0 2.7756 -0.1802 2.6752 H 0 0 0 0 0 0 4.9754 -0.7821 3.3219 H 0 0 0 0 0 0 5.8058 -2.1749 1.4891 H 0 0 0 0 0 0 3.2125 -0.3289 -1.0946 H 0 0 0 0 0 0 1.7642 -2.0166 0.9362 H 0 0 0 0 0 0 1.1138 -3.3620 -0.8940 H 0 0 0 0 0 0 3.2654 -4.1410 -1.8189 H 0 0 0 0 0 0 5.2070 -3.3615 -0.6139 H 0 0 0 0 0 0 2.1386 -1.2610 -2.8755 H 0 0 0 0 0 0 1.5175 -2.8514 -3.2894 H 0 0 0 0 0 0 0.4508 -1.6543 -2.5935 H 0 0 0 0 0 0 0.3787 -0.0640 0.8607 H 0 0 0 0 0 0 0.3493 -0.0549 -0.8849 H 0 0 0 0 0 0 -0.9543 -2.2033 -0.8227 H 0 0 0 0 0 0 -0.7518 -2.2726 0.9085 H 0 0 0 0 0 0 -2.0399 -0.1175 1.1326 H 0 0 0 0 0 0 -3.5878 -2.1857 -0.5117 H 0 0 0 0 0 0 -3.1893 -2.3906 1.1698 H 0 0 0 0 0 0 -4.4342 -0.2874 1.7455 H 0 0 0 0 0 0 -6.1105 -2.3907 0.2931 H 0 0 0 0 0 0 -5.5489 -2.5124 1.9444 H 0 0 0 0 0 0 -5.9066 0.3413 0.0995 H 0 0 0 0 0 0 -3.2490 0.2989 -0.8699 H 0 0 0 0 0 0 6.8043 0.1196 2.3700 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 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 36 1 0 0 0 4 37 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 8 13 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 11 1 0 0 0 10 29 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 17 1 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 19 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 2 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 29 65 1 0 0 0 M CHG 1 30 -1 M END > ZINC03798763 > 3 > CORINA 3.44 0027 09.01.2008 > 0.92 > 3_S_5_2_4_36 > 8_S_7_13_9_40 > 10_S_29_11_9_43 > 13_R_8_12_14_45 > 14_S_13_15_19_46 > 15_S_14_16_18_47 > 21_R_28_22_20_57 > 23_R_27_24_22_60 > 19.1408 > 5.57876e-05 > 1 $$$$ ZINC03833877 3D Structure written by MMmdl. 70 71 0 0 1 0 999 V2000 -0.4215 -5.7282 1.2735 C 0 0 0 0 0 0 0.8671 -4.9126 1.0574 C 0 0 0 0 0 0 0.6809 -3.3985 0.7433 C 0 0 0 0 0 0 -0.0449 -2.6951 1.9123 C 0 0 0 0 0 0 -0.1399 -3.2174 -0.5544 C 0 0 0 0 0 0 2.0668 -2.7305 0.5488 C 0 0 0 0 0 0 3.1210 -3.3607 0.6570 O 0 0 0 0 0 0 1.9845 -1.4202 0.2439 O 0 0 0 0 0 0 3.1496 -0.6371 0.0249 C 0 0 1 0 0 0 3.6509 -0.7238 -1.4209 C 0 0 0 0 0 0 5.0731 -0.1364 -1.5088 C 0 0 2 0 0 0 5.1632 1.1957 -0.7791 C 0 0 0 0 0 0 4.2331 1.6606 0.0792 C 0 0 0 0 0 0 3.0177 0.8366 0.5096 C 0 0 1 0 0 0 1.7741 1.7106 0.1435 C 0 0 2 0 0 0 1.8275 3.0362 0.9827 C 0 0 2 0 0 0 3.2268 3.6482 1.0135 C 0 0 0 0 0 0 4.3288 3.0168 0.5737 C 0 0 0 0 0 0 1.3149 2.8888 2.4297 C 0 0 0 0 0 0 0.3928 1.0148 0.2033 C 0 0 0 0 0 0 -0.8051 1.8953 -0.2012 C 0 0 0 0 0 0 -2.1258 1.1070 -0.2558 C 0 0 2 0 0 0 -3.3061 1.9585 -0.7611 C 0 0 0 0 0 0 -4.5862 1.1482 -1.0608 C 0 0 2 0 0 0 -5.6807 2.0084 -1.7394 C 0 0 0 0 0 0 -6.9559 1.2336 -2.0928 C 0 0 0 0 0 0 -7.2770 0.2824 -1.3427 O 0 0 0 0 0 0 -5.0725 0.5654 0.1376 O 0 0 0 0 0 0 -2.4385 0.6587 1.0443 O 0 0 0 0 0 0 5.5294 -0.0032 -2.9690 C 0 0 0 0 0 0 -7.5858 1.6136 -3.1013 O 0 5 0 0 0 0 -1.0036 -5.3559 2.1159 H 0 0 0 0 0 0 -1.0608 -5.7226 0.3912 H 0 0 0 0 0 0 -0.1796 -6.7694 1.4868 H 0 0 0 0 0 0 1.4321 -5.3806 0.2494 H 0 0 0 0 0 0 1.4894 -5.0210 1.9475 H 0 0 0 0 0 0 -0.1504 -1.6238 1.7401 H 0 0 0 0 0 0 -1.0554 -3.0772 2.0518 H 0 0 0 0 0 0 0.4923 -2.8239 2.8523 H 0 0 0 0 0 0 0.3248 -3.7328 -1.3954 H 0 0 0 0 0 0 -1.1539 -3.6014 -0.4484 H 0 0 0 0 0 0 -0.2414 -2.1667 -0.8289 H 0 0 0 0 0 0 3.9388 -1.0662 0.6454 H 0 0 0 0 0 0 2.9629 -0.1884 -2.0766 H 0 0 0 0 0 0 3.6638 -1.7608 -1.7582 H 0 0 0 0 0 0 5.7605 -0.8141 -1.0000 H 0 0 0 0 0 0 5.9997 1.8254 -1.0474 H 0 0 0 0 0 0 3.0481 0.7674 1.5969 H 0 0 0 0 0 0 1.8997 1.9931 -0.9036 H 0 0 0 0 0 0 1.1939 3.7702 0.4833 H 0 0 0 0 0 0 3.3052 4.6549 1.3979 H 0 0 0 0 0 0 5.2848 3.5186 0.6123 H 0 0 0 0 0 0 1.9065 2.1727 2.9993 H 0 0 0 0 0 0 1.3582 3.8413 2.9579 H 0 0 0 0 0 0 0.2771 2.5583 2.4684 H 0 0 0 0 0 0 0.2273 0.5933 1.1944 H 0 0 0 0 0 0 0.3867 0.1803 -0.4936 H 0 0 0 0 0 0 -0.6079 2.3274 -1.1826 H 0 0 0 0 0 0 -0.9212 2.7341 0.4842 H 0 0 0 0 0 0 -2.0108 0.2389 -0.9068 H 0 0 0 0 0 0 -3.0018 2.4523 -1.6845 H 0 0 0 0 0 0 -3.5263 2.7597 -0.0539 H 0 0 0 0 0 0 -4.3428 0.3304 -1.7413 H 0 0 0 0 0 0 -5.2925 2.4483 -2.6579 H 0 0 0 0 0 0 -5.9680 2.8366 -1.0928 H 0 0 0 0 0 0 -5.9620 0.2692 -0.1141 H 0 0 0 0 0 0 -3.3808 0.4682 1.0200 H 0 0 0 0 0 0 6.5550 0.3616 -3.0325 H 0 0 0 0 0 0 5.4926 -0.9660 -3.4799 H 0 0 0 0 0 0 4.8939 0.6898 -3.5218 H 0 0 0 0 0 0 1 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 4 37 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 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 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 12 1 0 0 0 11 30 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 25 65 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 28 66 1 0 0 0 29 67 1 0 0 0 30 68 1 0 0 0 30 69 1 0 0 0 30 70 1 0 0 0 M CHG 1 31 -1 M END > ZINC03833877 > 3 > CORINA 3.44 0027 09.01.2008 > 0.92 > 9_S_8_14_10_43 > 11_R_12_10_30_46 > 14_R_9_13_15_48 > 15_S_14_16_20_49 > 16_S_15_17_19_50 > 22_R_29_23_21_60 > 24_R_28_25_23_63 > 18.7358 > 6.66295e-05 > 1 $$$$ ZINC03833875 3D Structure written by MMmdl. 70 71 0 0 1 0 999 V2000 7.5530 3.0056 -1.2318 C 0 0 0 0 0 0 6.0436 2.8708 -0.9568 C 0 0 0 0 0 0 5.5459 1.4630 -0.5148 C 0 0 0 0 0 0 6.2310 1.0424 0.8058 C 0 0 0 0 0 0 5.8499 0.4179 -1.6128 C 0 0 0 0 0 0 4.0140 1.4974 -0.2812 C 0 0 0 0 0 0 3.3501 2.5234 -0.4321 O 0 0 0 0 0 0 3.5184 0.3061 0.1042 O 0 0 0 0 0 0 2.1276 0.1363 0.3626 C 0 0 2 0 0 0 1.8857 0.3635 1.8681 C 0 0 0 0 0 0 2.5110 -0.7441 2.7356 C 0 0 2 0 0 0 2.1064 -2.1130 2.2200 C 0 0 0 0 0 0 1.7086 -2.3572 0.9573 C 0 0 0 0 0 0 1.7202 -1.2819 -0.1257 C 0 0 1 0 0 0 0.4139 -1.3561 -0.9606 C 0 0 1 0 0 0 0.2712 -2.7844 -1.5784 C 0 0 2 0 0 0 0.6401 -3.8921 -0.5942 C 0 0 0 0 0 0 1.2735 -3.6851 0.5743 C 0 0 0 0 0 0 1.0712 -2.9411 -2.8816 C 0 0 0 0 0 0 -0.8410 -0.9478 -0.1469 C 0 0 0 0 0 0 -2.0918 -0.6536 -1.0000 C 0 0 0 0 0 0 -3.2877 -0.1563 -0.1676 C 0 0 1 0 0 0 -4.4780 0.2554 -1.0586 C 0 0 0 0 0 0 -5.6833 0.8551 -0.3042 C 0 0 2 0 0 0 -6.8702 1.1757 -1.2468 C 0 0 0 0 0 0 -8.1033 1.7472 -0.5350 C 0 0 0 0 0 0 -7.9107 2.4083 0.5124 O 0 0 0 0 0 0 -5.2714 2.0114 0.3998 O 0 0 0 0 0 0 -3.6808 -1.1988 0.7045 O 0 0 0 0 0 0 2.1307 -0.5718 4.2136 C 0 0 0 0 0 0 -9.2132 1.5205 -1.0596 O 0 5 0 0 0 0 8.1501 2.7851 -0.3477 H 0 0 0 0 0 0 7.8809 2.3503 -2.0379 H 0 0 0 0 0 0 7.7914 4.0261 -1.5324 H 0 0 0 0 0 0 5.5062 3.1762 -1.8566 H 0 0 0 0 0 0 5.7706 3.6043 -0.1957 H 0 0 0 0 0 0 5.8534 0.0875 1.1742 H 0 0 0 0 0 0 7.3069 0.9242 0.6848 H 0 0 0 0 0 0 6.0644 1.7820 1.5899 H 0 0 0 0 0 0 5.4119 0.7100 -2.5680 H 0 0 0 0 0 0 6.9207 0.2894 -1.7648 H 0 0 0 0 0 0 5.4523 -0.5661 -1.3600 H 0 0 0 0 0 0 1.5610 0.8728 -0.2095 H 0 0 0 0 0 0 2.2689 1.3405 2.1646 H 0 0 0 0 0 0 0.8132 0.3997 2.0566 H 0 0 0 0 0 0 3.5974 -0.6858 2.6552 H 0 0 0 0 0 0 2.1075 -2.9159 2.9432 H 0 0 0 0 0 0 2.5110 -1.5946 -0.8084 H 0 0 0 0 0 0 0.5065 -0.6355 -1.7746 H 0 0 0 0 0 0 -0.7721 -2.9553 -1.8390 H 0 0 0 0 0 0 0.3373 -4.8936 -0.8634 H 0 0 0 0 0 0 1.4734 -4.5267 1.2213 H 0 0 0 0 0 0 2.1435 -2.8407 -2.7147 H 0 0 0 0 0 0 0.8985 -3.9193 -3.3312 H 0 0 0 0 0 0 0.7761 -2.1903 -3.6152 H 0 0 0 0 0 0 -0.6302 -0.0429 0.4185 H 0 0 0 0 0 0 -1.0718 -1.7147 0.5936 H 0 0 0 0 0 0 -2.3983 -1.5351 -1.5613 H 0 0 0 0 0 0 -1.8397 0.1061 -1.7406 H 0 0 0 0 0 0 -2.9766 0.7022 0.4305 H 0 0 0 0 0 0 -4.1362 0.9870 -1.7917 H 0 0 0 0 0 0 -4.8114 -0.6097 -1.6332 H 0 0 0 0 0 0 -6.0427 0.1374 0.4345 H 0 0 0 0 0 0 -6.5680 1.8953 -2.0066 H 0 0 0 0 0 0 -7.1783 0.2735 -1.7750 H 0 0 0 0 0 0 -6.1128 2.4147 0.6626 H 0 0 0 0 0 0 -4.3411 -0.8386 1.2815 H 0 0 0 0 0 0 1.0524 -0.6530 4.3583 H 0 0 0 0 0 0 2.6081 -1.3285 4.8368 H 0 0 0 0 0 0 2.4422 0.4042 4.5872 H 0 0 0 0 0 0 1 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 4 37 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 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 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 12 1 0 0 0 11 30 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 25 64 1 0 0 0 25 65 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 28 66 1 0 0 0 29 67 1 0 0 0 30 68 1 0 0 0 30 69 1 0 0 0 30 70 1 0 0 0 M CHG 1 31 -1 M END > ZINC03833875 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_14_10_43 > 11_R_12_10_30_46 > 14_R_9_13_15_48 > 15_R_14_16_20_49 > 16_S_15_17_19_50 > 22_S_29_23_21_60 > 24_R_28_25_23_63 > 18.9178 > 8.18181e-05 > 1 $$$$ ZINC01530640 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.2463 -4.0064 1.7990 C 0 0 0 0 0 0 -1.6643 -3.3668 0.5283 C 0 0 0 0 0 0 -1.7705 -4.2755 -0.7085 C 0 0 0 0 0 0 -2.2269 -2.0309 0.2845 N 0 0 0 0 0 0 -3.5522 -1.7582 -0.0611 C 0 0 0 0 0 0 -4.6808 -2.5906 -0.2292 C 0 0 0 0 0 0 -5.9208 -2.0374 -0.5954 C 0 0 0 0 0 0 -6.0345 -0.6502 -0.7912 C 0 0 0 0 0 0 -4.9096 0.1801 -0.6213 C 0 0 0 0 0 0 -3.6459 -0.3486 -0.2573 C 0 0 0 0 0 0 -2.3542 0.2249 -0.0125 C 0 0 0 0 0 0 -1.5321 -0.8135 0.3616 C 0 0 0 0 0 0 -0.1397 -0.7495 0.7080 C 0 0 0 0 0 0 0.7916 0.1263 0.2959 C 0 0 0 0 0 0 2.2323 0.1208 0.7591 C 0 0 1 0 0 0 3.2009 -0.1550 -0.4056 C 0 0 0 0 0 0 4.6579 -0.4110 0.0353 C 0 0 1 0 0 0 5.5532 -0.8873 -1.1348 C 0 0 0 0 0 0 6.9968 -1.2023 -0.7256 C 0 0 0 0 0 0 7.4909 -0.5232 0.2045 O 0 0 0 0 0 0 5.1854 0.7638 0.6296 O 0 0 0 0 0 0 2.5440 1.3777 1.3096 O 0 0 0 0 0 0 -2.1111 1.6662 -0.1302 C 0 0 0 0 0 0 -1.5222 2.3800 0.9359 C 0 0 0 0 0 0 -1.2843 3.7637 0.8218 C 0 0 0 0 0 0 -1.6393 4.4445 -0.3572 C 0 0 0 0 0 0 -2.2242 3.7394 -1.4253 C 0 0 0 0 0 0 -2.4569 2.3546 -1.3135 C 0 0 0 0 0 0 -1.4226 5.7764 -0.4650 F 0 0 0 0 0 0 7.5761 -2.1124 -1.3537 O 0 5 0 0 0 0 -1.7538 -4.9541 2.0182 H 0 0 0 0 0 0 -2.0993 -3.3558 2.6620 H 0 0 0 0 0 0 -3.3136 -4.2037 1.7136 H 0 0 0 0 0 0 -0.5951 -3.2729 0.7003 H 0 0 0 0 0 0 -1.3273 -3.7937 -1.5810 H 0 0 0 0 0 0 -1.2327 -5.2104 -0.5484 H 0 0 0 0 0 0 -2.7968 -4.5332 -0.9607 H 0 0 0 0 0 0 -4.6038 -3.6536 -0.0731 H 0 0 0 0 0 0 -6.7841 -2.6756 -0.7225 H 0 0 0 0 0 0 -6.9868 -0.2197 -1.0681 H 0 0 0 0 0 0 -5.0089 1.2457 -0.7623 H 0 0 0 0 0 0 0.1943 -1.4775 1.4302 H 0 0 0 0 0 0 0.5310 0.8970 -0.4145 H 0 0 0 0 0 0 2.3699 -0.6386 1.5303 H 0 0 0 0 0 0 2.8517 -1.0418 -0.9362 H 0 0 0 0 0 0 3.1663 0.6588 -1.1317 H 0 0 0 0 0 0 4.6709 -1.1926 0.7969 H 0 0 0 0 0 0 5.1308 -1.7851 -1.5858 H 0 0 0 0 0 0 5.5898 -0.1310 -1.9180 H 0 0 0 0 0 0 6.1355 0.5718 0.6768 H 0 0 0 0 0 0 3.5002 1.4501 1.2365 H 0 0 0 0 0 0 -1.2352 1.8642 1.8412 H 0 0 0 0 0 0 -0.8218 4.3021 1.6355 H 0 0 0 0 0 0 -2.4872 4.2642 -2.3312 H 0 0 0 0 0 0 -2.8946 1.8187 -2.1431 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 12 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 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 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 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 22 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 21 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 2 0 0 0 19 30 1 0 0 0 21 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 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 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 M CHG 1 30 -1 M END > ZINC01530640 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_22_14_16_44 > 17_S_21_18_16_47 > 14.1688 > 0.000108038 > 1 $$$$